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 2qrw_1_J DATA FIRST_RESID 3 DATA SEQUENCE KSFYDAVGGA KTFDAIVSRF YAQVAEDEVL RRVYPEDDLA GAEERLRMFL DATA SEQUENCE EQYWGGPRTY SEQRGHPRLR MRHAPFRISL IERDAFLRCM HTAVASIDSE DATA SEQUENCE TLDDEHRREL LDYLEMAAHS LVNSPF 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 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.665 176.600 0.109 0.000 0.988 3 K CA 0.000 56.324 56.287 0.062 0.000 0.838 3 K CB 0.000 32.532 32.500 0.053 0.000 1.064 4 S N 0.125 115.908 115.700 0.139 0.000 2.585 4 S HA 0.140 4.609 4.470 -0.001 0.000 0.273 4 S C 1.037 175.811 174.600 0.290 0.000 1.339 4 S CA -0.397 57.934 58.200 0.219 0.000 1.028 4 S CB 0.513 63.858 63.200 0.241 0.000 0.906 4 S HN 0.275 nan 8.310 nan 0.000 0.528 5 F N 2.119 122.220 119.950 0.252 0.000 2.120 5 F HA -0.177 4.349 4.527 -0.001 0.000 0.300 5 F C 2.058 178.026 175.800 0.279 0.000 1.095 5 F CA 2.036 60.220 58.000 0.307 0.000 1.249 5 F CB -0.484 38.764 39.000 0.413 0.000 0.995 5 F HN 0.857 nan 8.300 nan 0.000 0.480 6 Y N 1.315 121.941 120.300 0.544 0.000 2.097 6 Y HA -0.291 4.259 4.550 -0.001 0.000 0.282 6 Y C 2.282 178.331 175.900 0.249 0.000 1.152 6 Y CA 2.257 60.650 58.100 0.488 0.000 1.136 6 Y CB -0.842 37.805 38.460 0.311 0.000 0.975 6 Y HN 0.058 nan 8.280 nan 0.000 0.498 7 D N 0.061 120.575 120.400 0.191 0.000 2.117 7 D HA -0.149 4.490 4.640 -0.001 0.000 0.198 7 D C 2.298 178.528 176.300 -0.117 0.000 0.982 7 D CA 1.421 55.422 54.000 0.001 0.000 0.828 7 D CB -0.628 40.224 40.800 0.087 0.000 0.967 7 D HN 0.489 nan 8.370 nan 0.000 0.464 8 A N 0.658 123.396 122.820 -0.138 0.000 1.978 8 A HA -0.153 4.166 4.320 -0.001 0.000 0.220 8 A C 2.176 179.469 177.584 -0.486 0.000 1.170 8 A CA 1.848 53.688 52.037 -0.329 0.000 0.636 8 A CB -0.459 18.286 19.000 -0.426 0.000 0.810 8 A HN 0.266 nan 8.150 nan 0.000 0.448 9 V N -4.667 114.968 119.914 -0.465 0.000 3.444 9 V HA 0.598 4.717 4.120 -0.001 0.000 0.308 9 V C 1.115 176.998 176.094 -0.353 0.000 1.371 9 V CA 0.770 62.782 62.300 -0.480 0.000 1.141 9 V CB -0.585 30.916 31.823 -0.537 0.000 1.037 9 V HN 1.452 nan 8.190 nan 0.000 0.433 10 G N -1.321 107.302 108.800 -0.294 0.000 2.184 10 G HA2 0.146 4.105 3.960 -0.001 0.000 0.206 10 G HA3 0.146 4.105 3.960 -0.001 0.000 0.206 10 G C 1.357 176.095 174.900 -0.270 0.000 0.995 10 G CA 0.238 45.193 45.100 -0.241 0.000 0.651 10 G HN 2.075 nan 8.290 nan 0.000 0.511 11 G N 0.162 108.702 108.800 -0.433 0.000 2.547 11 G HA2 0.125 4.085 3.960 -0.001 0.000 0.271 11 G HA3 0.125 4.085 3.960 -0.001 0.000 0.271 11 G C 1.600 176.289 174.900 -0.351 0.000 1.209 11 G CA 2.312 46.903 45.100 -0.849 0.000 0.959 11 G HN 1.921 nan 8.290 nan 0.000 0.563 12 A N -0.286 122.487 122.820 -0.079 0.000 1.892 12 A HA -0.111 4.208 4.320 -0.001 0.000 0.218 12 A C 2.320 179.995 177.584 0.152 0.000 1.188 12 A CA 3.215 55.390 52.037 0.229 0.000 0.631 12 A CB -0.646 18.495 19.000 0.236 0.000 0.822 12 A HN 1.161 nan 8.150 nan 0.000 0.447 13 K N -1.162 119.265 120.400 0.046 0.000 2.063 13 K HA -0.161 4.158 4.320 -0.001 0.000 0.208 13 K C 2.022 178.616 176.600 -0.011 0.000 1.048 13 K CA 2.001 58.298 56.287 0.017 0.000 0.928 13 K CB -0.345 32.143 32.500 -0.020 0.000 0.713 13 K HN 0.473 nan 8.250 nan 0.000 0.442 14 T N 0.257 114.760 114.554 -0.085 0.000 2.777 14 T HA -0.070 4.279 4.350 -0.001 0.000 0.266 14 T C 1.457 176.035 174.700 -0.202 0.000 1.040 14 T CA 1.351 63.330 62.100 -0.201 0.000 1.141 14 T CB -0.281 68.362 68.868 -0.376 0.000 0.868 14 T HN 0.147 nan 8.240 nan 0.000 0.444 15 F N 1.551 121.518 119.950 0.029 0.000 2.186 15 F HA -0.005 4.521 4.527 -0.001 0.000 0.299 15 F C 2.257 178.125 175.800 0.114 0.000 1.090 15 F CA 0.897 58.962 58.000 0.109 0.000 1.307 15 F CB -0.498 38.627 39.000 0.208 0.000 1.019 15 F HN 0.154 nan 8.300 nan 0.000 0.489 16 D N 0.073 120.620 120.400 0.244 0.000 2.097 16 D HA -0.173 4.466 4.640 -0.001 0.000 0.195 16 D C 2.243 178.617 176.300 0.122 0.000 0.989 16 D CA 1.421 55.525 54.000 0.172 0.000 0.827 16 D CB -0.230 40.647 40.800 0.127 0.000 0.966 16 D HN 0.126 nan 8.370 nan 0.000 0.456 17 A N 0.358 123.219 122.820 0.068 0.000 1.865 17 A HA -0.144 4.175 4.320 -0.001 0.000 0.217 17 A C 2.492 180.109 177.584 0.055 0.000 1.191 17 A CA 1.596 53.655 52.037 0.037 0.000 0.623 17 A CB -0.976 18.017 19.000 -0.012 0.000 0.826 17 A HN 0.394 nan 8.150 nan 0.000 0.444 18 I N -0.445 120.147 120.570 0.036 0.000 2.099 18 I HA -0.253 3.916 4.170 -0.001 0.000 0.239 18 I C 2.356 178.570 176.117 0.162 0.000 1.066 18 I CA 1.602 62.935 61.300 0.055 0.000 1.324 18 I CB -0.481 37.517 38.000 -0.003 0.000 1.037 18 I HN 0.167 nan 8.210 nan 0.000 0.401 19 V N -0.248 119.799 119.914 0.222 0.000 2.515 19 V HA -0.252 3.867 4.120 -0.001 0.000 0.250 19 V C 2.566 178.884 176.094 0.374 0.000 1.058 19 V CA 2.018 64.518 62.300 0.333 0.000 1.064 19 V CB -0.390 31.634 31.823 0.335 0.000 0.675 19 V HN 0.438 nan 8.190 nan 0.000 0.461 20 S N -0.234 115.605 115.700 0.231 0.000 2.356 20 S HA -0.193 4.276 4.470 -0.001 0.000 0.223 20 S C 2.199 176.895 174.600 0.161 0.000 1.032 20 S CA 1.581 59.886 58.200 0.175 0.000 1.005 20 S CB -0.163 63.100 63.200 0.105 0.000 0.867 20 S HN 0.573 nan 8.310 nan 0.000 0.449 21 R N -0.611 119.968 120.500 0.133 0.000 2.092 21 R HA -0.001 4.338 4.340 -0.001 0.000 0.231 21 R C 2.105 178.455 176.300 0.082 0.000 1.119 21 R CA 1.501 57.651 56.100 0.083 0.000 0.970 21 R CB -0.582 29.751 30.300 0.056 0.000 0.864 21 R HN 0.523 nan 8.270 nan 0.000 0.440 22 F N 0.659 120.603 119.950 -0.010 0.000 2.065 22 F HA -0.293 4.233 4.527 -0.002 0.000 0.298 22 F C 1.735 177.430 175.800 -0.175 0.000 1.112 22 F CA 1.528 59.462 58.000 -0.110 0.000 1.212 22 F CB -0.518 38.413 39.000 -0.116 0.000 0.975 22 F HN -0.055 nan 8.300 nan 0.000 0.476 23 Y N 0.179 120.363 120.300 -0.193 0.000 2.274 23 Y HA -0.152 4.397 4.550 -0.002 0.000 0.290 23 Y C 2.594 178.323 175.900 -0.286 0.000 1.145 23 Y CA 1.389 59.290 58.100 -0.332 0.000 1.203 23 Y CB -0.949 37.449 38.460 -0.103 0.000 0.984 23 Y HN 0.210 nan 8.280 nan 0.000 0.533 24 A N -0.278 122.512 122.820 -0.049 0.000 1.902 24 A HA -0.219 4.100 4.320 -0.001 0.000 0.217 24 A C 2.136 179.632 177.584 -0.147 0.000 1.181 24 A CA 1.563 53.559 52.037 -0.068 0.000 0.623 24 A CB -0.478 18.507 19.000 -0.025 0.000 0.818 24 A HN 0.340 nan 8.150 nan 0.000 0.443 25 Q N -0.248 119.424 119.800 -0.213 0.000 2.084 25 Q HA -0.107 4.232 4.340 -0.001 0.000 0.202 25 Q C 2.347 178.148 176.000 -0.333 0.000 0.978 25 Q CA 1.537 57.197 55.803 -0.240 0.000 0.844 25 Q CB -0.931 27.667 28.738 -0.233 0.000 0.898 25 Q HN 0.472 nan 8.270 nan 0.000 0.426 26 V N 1.493 121.063 119.914 -0.573 0.000 2.324 26 V HA -0.302 3.817 4.120 -0.001 0.000 0.250 26 V C 2.404 178.304 176.094 -0.323 0.000 1.060 26 V CA 1.913 63.842 62.300 -0.619 0.000 1.042 26 V CB -1.125 30.014 31.823 -1.140 0.000 0.650 26 V HN 0.361 nan 8.190 nan 0.000 0.450 27 A N -0.601 122.076 122.820 -0.238 0.000 1.978 27 A HA -0.235 4.084 4.320 -0.001 0.000 0.220 27 A C 2.027 179.559 177.584 -0.086 0.000 1.170 27 A CA 1.880 53.847 52.037 -0.116 0.000 0.636 27 A CB -0.384 18.576 19.000 -0.067 0.000 0.810 27 A HN 0.678 nan 8.150 nan 0.000 0.448 28 E N -0.364 119.775 120.200 -0.101 0.000 2.474 28 E HA 0.026 4.375 4.350 -0.001 0.000 0.195 28 E C -0.364 176.195 176.600 -0.068 0.000 1.039 28 E CA -0.257 56.101 56.400 -0.069 0.000 0.881 28 E CB 0.256 29.919 29.700 -0.062 0.000 0.970 28 E HN 0.496 nan 8.360 nan 0.000 0.486 29 D N 0.972 121.317 120.400 -0.091 0.000 2.280 29 D HA 0.012 4.651 4.640 -0.001 0.000 0.243 29 D C 0.288 176.568 176.300 -0.034 0.000 1.129 29 D CA -0.070 53.887 54.000 -0.070 0.000 0.848 29 D CB 1.227 41.964 40.800 -0.106 0.000 1.107 29 D HN -0.065 nan 8.370 nan 0.000 0.471 30 E N 2.123 122.314 120.200 -0.015 0.000 2.204 30 E HA -0.112 4.237 4.350 -0.001 0.000 0.195 30 E C 1.805 178.415 176.600 0.017 0.000 0.990 30 E CA 0.629 57.029 56.400 0.001 0.000 0.821 30 E CB 0.086 29.788 29.700 0.004 0.000 0.750 30 E HN 0.298 nan 8.360 nan 0.000 0.477 31 V N 0.374 120.302 119.914 0.023 0.000 2.331 31 V HA -0.090 4.029 4.120 -0.001 0.000 0.242 31 V C 2.014 178.145 176.094 0.062 0.000 1.034 31 V CA 1.180 63.508 62.300 0.045 0.000 1.027 31 V CB -0.289 31.568 31.823 0.057 0.000 0.667 31 V HN 0.226 nan 8.190 nan 0.000 0.457 32 L N -0.818 120.440 121.223 0.058 0.000 2.375 32 L HA 0.055 4.394 4.340 -0.001 0.000 0.215 32 L C 2.636 179.576 176.870 0.117 0.000 1.108 32 L CA 0.580 55.493 54.840 0.121 0.000 0.830 32 L CB -0.525 41.601 42.059 0.111 0.000 0.959 32 L HN 0.204 nan 8.230 nan 0.000 0.457 33 R N 0.618 121.137 120.500 0.032 0.000 2.154 33 R HA -0.170 4.169 4.340 -0.001 0.000 0.248 33 R C 1.386 177.729 176.300 0.071 0.000 1.155 33 R CA 1.374 57.489 56.100 0.025 0.000 0.979 33 R CB -0.179 30.125 30.300 0.007 0.000 0.869 33 R HN 0.373 nan 8.270 nan 0.000 0.452 34 R N -0.264 120.282 120.500 0.077 0.000 2.577 34 R HA 0.149 4.488 4.340 -0.001 0.000 0.344 34 R C 1.013 177.363 176.300 0.083 0.000 1.037 34 R CA -0.199 55.948 56.100 0.078 0.000 1.102 34 R CB 1.011 31.348 30.300 0.060 0.000 1.313 34 R HN 0.016 nan 8.270 nan 0.000 0.561 35 V N -0.353 119.611 119.914 0.085 0.000 2.690 35 V HA 0.057 4.176 4.120 -0.001 0.000 0.240 35 V C 0.529 176.544 176.094 -0.131 0.000 1.078 35 V CA 0.698 62.987 62.300 -0.019 0.000 1.102 35 V CB -0.066 31.697 31.823 -0.100 0.000 0.800 35 V HN 0.088 nan 8.190 nan 0.000 0.479 36 Y N 2.318 122.561 120.300 -0.095 0.000 2.397 36 Y HA 0.307 4.857 4.550 -0.001 0.000 0.335 36 Y C -1.847 174.073 175.900 0.033 0.000 1.213 36 Y CA -2.591 55.472 58.100 -0.062 0.000 1.391 36 Y CB -0.281 38.174 38.460 -0.008 0.000 1.293 36 Y HN 0.131 nan 8.280 nan 0.000 0.557 37 P HA -0.029 nan 4.420 nan 0.000 0.275 37 P C 0.423 177.816 177.300 0.155 0.000 1.276 37 P CA 0.003 63.205 63.100 0.169 0.000 0.782 37 P CB 1.131 32.932 31.700 0.168 0.000 0.851 38 E N 3.686 123.959 120.200 0.121 0.000 2.171 38 E HA -0.227 4.122 4.350 -0.001 0.000 0.197 38 E C 0.550 177.199 176.600 0.082 0.000 0.997 38 E CA 1.659 58.116 56.400 0.095 0.000 0.810 38 E CB 0.042 29.786 29.700 0.073 0.000 0.738 38 E HN 0.509 nan 8.360 nan 0.000 0.467 39 D N -0.966 119.481 120.400 0.080 0.000 2.349 39 D HA -0.027 4.612 4.640 -0.001 0.000 0.214 39 D C 0.279 176.617 176.300 0.063 0.000 1.063 39 D CA 0.028 54.066 54.000 0.062 0.000 0.847 39 D CB 0.046 40.878 40.800 0.053 0.000 0.933 39 D HN -0.013 nan 8.370 nan 0.000 0.513 40 D N -0.270 120.179 120.400 0.082 0.000 2.785 40 D HA 0.174 4.813 4.640 -0.001 0.000 0.324 40 D C 1.440 177.790 176.300 0.083 0.000 1.523 40 D CA -0.204 53.842 54.000 0.077 0.000 0.789 40 D CB -0.012 40.840 40.800 0.087 0.000 1.171 40 D HN 0.006 nan 8.370 nan 0.000 0.447 41 L N -0.017 121.253 121.223 0.078 0.000 2.093 41 L HA -0.014 4.325 4.340 -0.001 0.000 0.208 41 L C 2.445 179.261 176.870 -0.090 0.000 1.085 41 L CA 1.350 56.227 54.840 0.063 0.000 0.755 41 L CB -0.292 41.822 42.059 0.092 0.000 0.904 41 L HN 0.157 nan 8.230 nan 0.000 0.435 42 A N 0.381 123.170 122.820 -0.051 0.000 1.877 42 A HA -0.132 4.187 4.320 -0.001 0.000 0.216 42 A C 2.392 179.932 177.584 -0.074 0.000 1.186 42 A CA 1.806 53.799 52.037 -0.074 0.000 0.620 42 A CB -1.240 17.745 19.000 -0.025 0.000 0.822 42 A HN 0.426 nan 8.150 nan 0.000 0.443 43 G N -0.835 107.953 108.800 -0.021 0.000 2.422 43 G HA2 0.089 4.048 3.960 -0.001 0.000 0.218 43 G HA3 0.089 4.048 3.960 -0.001 0.000 0.218 43 G C 1.684 176.598 174.900 0.024 0.000 1.140 43 G CA 1.296 46.402 45.100 0.010 0.000 0.775 43 G HN 0.768 nan 8.290 nan 0.000 0.545 44 A N 0.813 123.646 122.820 0.022 0.000 1.902 44 A HA -0.041 4.278 4.320 -0.001 0.000 0.217 44 A C 2.137 179.713 177.584 -0.012 0.000 1.181 44 A CA 1.981 54.082 52.037 0.107 0.000 0.623 44 A CB -0.457 18.713 19.000 0.285 0.000 0.818 44 A HN 0.460 nan 8.150 nan 0.000 0.443 45 E N -0.294 119.650 120.200 -0.428 0.000 2.077 45 E HA -0.254 4.095 4.350 -0.001 0.000 0.193 45 E C 2.022 178.597 176.600 -0.043 0.000 0.989 45 E CA 1.354 57.445 56.400 -0.515 0.000 0.800 45 E CB -0.168 29.118 29.700 -0.689 0.000 0.746 45 E HN 0.765 nan 8.360 nan 0.000 0.452 46 E N 0.396 120.589 120.200 -0.012 0.000 2.051 46 E HA -0.225 4.125 4.350 -0.001 0.000 0.192 46 E C 2.233 178.927 176.600 0.157 0.000 0.991 46 E CA 1.047 57.492 56.400 0.075 0.000 0.799 46 E CB 0.051 29.782 29.700 0.052 0.000 0.748 46 E HN 0.172 nan 8.360 nan 0.000 0.449 47 R N -0.030 120.578 120.500 0.180 0.000 2.081 47 R HA -0.149 4.190 4.340 -0.001 0.000 0.235 47 R C 2.574 179.098 176.300 0.374 0.000 1.131 47 R CA 1.262 57.538 56.100 0.293 0.000 0.960 47 R CB -0.399 30.061 30.300 0.267 0.000 0.856 47 R HN 0.237 nan 8.270 nan 0.000 0.436 48 L N 1.195 122.616 121.223 0.330 0.000 2.056 48 L HA -0.125 4.214 4.340 -0.001 0.000 0.207 48 L C 2.436 179.511 176.870 0.342 0.000 1.078 48 L CA 1.658 56.718 54.840 0.366 0.000 0.749 48 L CB -0.449 41.879 42.059 0.448 0.000 0.901 48 L HN 0.013 nan 8.230 nan 0.000 0.433 49 R N -0.587 120.087 120.500 0.290 0.000 2.083 49 R HA -0.208 4.131 4.340 -0.001 0.000 0.237 49 R C 2.177 178.598 176.300 0.203 0.000 1.137 49 R CA 2.409 58.664 56.100 0.259 0.000 0.951 49 R CB -0.346 30.088 30.300 0.222 0.000 0.851 49 R HN 0.429 nan 8.270 nan 0.000 0.434 50 M N -0.542 119.195 119.600 0.228 0.000 2.159 50 M HA -0.150 4.329 4.480 -0.001 0.000 0.263 50 M C 2.133 178.531 176.300 0.162 0.000 1.063 50 M CA 1.536 56.963 55.300 0.211 0.000 1.110 50 M CB -0.490 32.287 32.600 0.295 0.000 1.374 50 M HN 0.147 nan 8.290 nan 0.000 0.411 51 F N 1.542 121.503 119.950 0.017 0.000 2.102 51 F HA -0.155 4.371 4.527 -0.002 0.000 0.298 51 F C 1.862 177.549 175.800 -0.188 0.000 1.105 51 F CA 1.598 59.364 58.000 -0.390 0.000 1.239 51 F CB -0.264 38.368 39.000 -0.614 0.000 0.991 51 F HN -0.054 nan 8.300 nan 0.000 0.474 52 L N 0.098 121.253 121.223 -0.114 0.000 2.093 52 L HA -0.185 4.154 4.340 -0.001 0.000 0.208 52 L C 2.427 179.044 176.870 -0.421 0.000 1.085 52 L CA 1.523 56.278 54.840 -0.142 0.000 0.755 52 L CB -0.784 41.447 42.059 0.288 0.000 0.904 52 L HN 0.196 nan 8.230 nan 0.000 0.435 53 E N -0.194 119.730 120.200 -0.459 0.000 2.058 53 E HA -0.333 4.016 4.350 -0.001 0.000 0.194 53 E C 2.136 178.429 176.600 -0.512 0.000 0.997 53 E CA 1.665 57.729 56.400 -0.559 0.000 0.801 53 E CB -0.114 29.423 29.700 -0.272 0.000 0.746 53 E HN 0.497 nan 8.360 nan 0.000 0.450 54 Q N 0.079 119.631 119.800 -0.413 0.000 2.046 54 Q HA -0.224 4.115 4.340 -0.001 0.000 0.200 54 Q C 2.097 177.807 176.000 -0.482 0.000 0.975 54 Q CA 1.323 56.897 55.803 -0.382 0.000 0.836 54 Q CB -0.257 28.333 28.738 -0.246 0.000 0.896 54 Q HN 0.345 nan 8.270 nan 0.000 0.428 55 Y N -0.560 119.239 120.300 -0.834 0.000 2.207 55 Y HA -0.229 4.321 4.550 -0.001 0.000 0.287 55 Y C 0.715 176.091 175.900 -0.872 0.000 1.156 55 Y CA 1.804 59.300 58.100 -1.007 0.000 1.182 55 Y CB -0.198 37.380 38.460 -1.470 0.000 0.979 55 Y HN 0.224 nan 8.280 nan 0.000 0.521 56 W N 0.088 121.170 121.300 -0.365 0.000 3.400 56 W HA 0.337 4.997 4.660 -0.001 0.000 0.347 56 W C 1.379 177.845 176.519 -0.089 0.000 1.218 56 W CA 0.534 57.742 57.345 -0.228 0.000 1.837 56 W CB 0.177 29.644 29.460 0.010 0.000 1.067 56 W HN 0.257 nan 8.180 nan 0.000 0.701 57 G N -0.082 108.653 108.800 -0.109 0.000 2.141 57 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.231 57 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.231 57 G C 0.641 175.425 174.900 -0.193 0.000 0.984 57 G CA -0.374 44.674 45.100 -0.086 0.000 0.660 57 G HN 0.508 nan 8.290 nan 0.000 0.525 58 G N 0.152 108.630 108.800 -0.537 0.000 2.504 58 G HA2 0.633 4.592 3.960 -0.001 0.000 0.257 58 G HA3 0.633 4.592 3.960 -0.001 0.000 0.257 58 G C -1.970 172.583 174.900 -0.579 0.000 1.451 58 G CA -0.536 43.859 45.100 -1.174 0.000 1.059 58 G HN 0.241 nan 8.290 nan 0.000 0.550 59 P HA 0.116 nan 4.420 nan 0.000 0.264 59 P C 0.150 177.348 177.300 -0.170 0.000 1.183 59 P CA 0.139 63.105 63.100 -0.224 0.000 0.763 59 P CB 0.437 32.052 31.700 -0.141 0.000 0.807 60 R N 1.852 122.292 120.500 -0.099 0.000 2.555 60 R HA 0.080 4.419 4.340 -0.001 0.000 0.272 60 R C 0.868 177.169 176.300 0.001 0.000 1.089 60 R CA 0.163 56.232 56.100 -0.051 0.000 1.126 60 R CB -0.810 29.463 30.300 -0.046 0.000 1.250 60 R HN 0.471 nan 8.270 nan 0.000 0.551 61 T N 0.483 115.039 114.554 0.003 0.000 2.803 61 T HA -0.213 4.136 4.350 -0.001 0.000 0.269 61 T C 1.483 176.209 174.700 0.043 0.000 1.052 61 T CA 1.186 63.297 62.100 0.017 0.000 1.136 61 T CB -0.302 68.579 68.868 0.022 0.000 0.864 61 T HN 0.363 nan 8.240 nan 0.000 0.467 62 Y N 2.880 123.181 120.300 0.001 0.000 2.081 62 Y HA -0.271 4.278 4.550 -0.001 0.000 0.280 62 Y C 2.756 178.688 175.900 0.054 0.000 1.163 62 Y CA 1.918 60.050 58.100 0.054 0.000 1.135 62 Y CB -0.514 38.008 38.460 0.103 0.000 0.970 62 Y HN 0.316 nan 8.280 nan 0.000 0.498 63 S N -0.491 115.306 115.700 0.162 0.000 2.383 63 S HA -0.212 4.258 4.470 -0.001 0.000 0.227 63 S C 1.693 176.259 174.600 -0.058 0.000 1.026 63 S CA 1.369 59.614 58.200 0.076 0.000 0.981 63 S CB -0.634 62.642 63.200 0.127 0.000 0.818 63 S HN 0.681 nan 8.310 nan 0.000 0.472 64 E N 0.972 121.142 120.200 -0.050 0.000 2.077 64 E HA -0.126 4.223 4.350 -0.001 0.000 0.193 64 E C 2.477 179.019 176.600 -0.096 0.000 0.989 64 E CA 1.317 57.679 56.400 -0.064 0.000 0.800 64 E CB -0.125 29.550 29.700 -0.041 0.000 0.746 64 E HN 0.485 nan 8.360 nan 0.000 0.452 65 Q N -0.231 119.489 119.800 -0.133 0.000 2.163 65 Q HA 0.028 4.367 4.340 -0.001 0.000 0.198 65 Q C 1.772 177.646 176.000 -0.209 0.000 0.954 65 Q CA 0.954 56.666 55.803 -0.151 0.000 0.851 65 Q CB 0.377 29.030 28.738 -0.143 0.000 0.928 65 Q HN 0.166 nan 8.270 nan 0.000 0.459 66 R N -0.880 119.416 120.500 -0.340 0.000 2.487 66 R HA 0.296 4.635 4.340 -0.001 0.000 0.272 66 R C 0.908 177.084 176.300 -0.208 0.000 0.928 66 R CA 0.633 56.514 56.100 -0.364 0.000 1.077 66 R CB 0.811 30.638 30.300 -0.789 0.000 1.265 66 R HN 0.228 nan 8.270 nan 0.000 0.537 67 G N 1.743 110.444 108.800 -0.165 0.000 2.598 67 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.244 67 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.244 67 G C -0.581 174.338 174.900 0.032 0.000 1.302 67 G CA -0.306 44.720 45.100 -0.123 0.000 0.903 67 G HN 0.336 nan 8.290 nan 0.000 0.575 68 H N 1.563 120.690 119.070 0.095 0.000 3.038 68 H HA 0.178 4.733 4.556 -0.001 0.000 0.338 68 H C -0.936 174.523 175.328 0.217 0.000 1.041 68 H CA -0.425 55.711 56.048 0.146 0.000 1.394 68 H CB 0.236 30.051 29.762 0.089 0.000 1.357 68 H HN 0.182 nan 8.280 nan 0.000 0.600 69 P HA -0.133 nan 4.420 nan 0.000 0.215 69 P C 0.121 177.538 177.300 0.195 0.000 1.153 69 P CA 1.213 64.532 63.100 0.366 0.000 0.853 69 P CB 0.247 32.086 31.700 0.232 0.000 0.788 70 R N -1.324 119.266 120.500 0.150 0.000 3.225 70 R HA -0.181 4.158 4.340 -0.001 0.000 0.245 70 R C 0.802 177.143 176.300 0.067 0.000 0.928 70 R CA -0.234 55.922 56.100 0.092 0.000 0.632 70 R CB -2.058 28.300 30.300 0.098 0.000 1.038 70 R HN 0.306 nan 8.270 nan 0.000 0.461 71 L N -0.526 120.719 121.223 0.037 0.000 2.141 71 L HA -0.167 4.172 4.340 -0.001 0.000 0.209 71 L C 2.581 179.545 176.870 0.157 0.000 1.094 71 L CA 1.069 55.957 54.840 0.080 0.000 0.763 71 L CB -0.352 41.665 42.059 -0.070 0.000 0.908 71 L HN 0.302 nan 8.230 nan 0.000 0.437 72 R N -0.220 120.301 120.500 0.036 0.000 2.083 72 R HA -0.130 4.209 4.340 -0.001 0.000 0.237 72 R C 2.165 178.492 176.300 0.046 0.000 1.137 72 R CA 1.347 57.456 56.100 0.015 0.000 0.951 72 R CB -0.382 29.901 30.300 -0.028 0.000 0.851 72 R HN 0.310 nan 8.270 nan 0.000 0.434 73 M N 0.071 119.690 119.600 0.032 0.000 2.254 73 M HA -0.048 4.431 4.480 -0.001 0.000 0.265 73 M C 1.949 178.248 176.300 -0.002 0.000 1.066 73 M CA 1.305 56.609 55.300 0.007 0.000 1.123 73 M CB -0.622 31.979 32.600 0.002 0.000 1.388 73 M HN 0.061 nan 8.290 nan 0.000 0.425 74 R N -1.179 119.337 120.500 0.026 0.000 2.189 74 R HA -0.093 4.246 4.340 -0.001 0.000 0.218 74 R C 1.276 177.515 176.300 -0.102 0.000 1.074 74 R CA 0.860 56.937 56.100 -0.038 0.000 0.991 74 R CB -0.236 30.043 30.300 -0.036 0.000 0.883 74 R HN 0.499 nan 8.270 nan 0.000 0.457 75 H N -0.582 118.515 119.070 0.043 0.000 2.575 75 H HA 0.253 4.808 4.556 -0.002 0.000 0.267 75 H C 1.736 177.071 175.328 0.010 0.000 0.966 75 H CA 0.439 56.574 56.048 0.145 0.000 1.165 75 H CB 0.357 30.159 29.762 0.067 0.000 1.433 75 H HN 0.183 nan 8.280 nan 0.000 0.544 76 A N 1.735 124.554 122.820 -0.003 0.000 1.958 76 A HA -0.135 4.184 4.320 -0.001 0.000 0.221 76 A C -0.137 177.317 177.584 -0.216 0.000 1.178 76 A CA 1.383 53.369 52.037 -0.086 0.000 0.642 76 A CB -1.250 17.702 19.000 -0.081 0.000 0.816 76 A HN 0.317 nan 8.150 nan 0.000 0.453 77 P HA 0.020 nan 4.420 nan 0.000 0.228 77 P C -0.284 176.558 177.300 -0.764 0.000 1.151 77 P CA 0.732 63.419 63.100 -0.688 0.000 0.770 77 P CB -0.077 31.030 31.700 -0.989 0.000 0.786 78 F N -1.046 118.883 119.950 -0.036 0.000 2.522 78 F HA 0.426 4.952 4.527 -0.001 0.000 0.324 78 F C 1.081 176.867 175.800 -0.024 0.000 1.077 78 F CA -1.252 56.728 58.000 -0.033 0.000 0.944 78 F CB 1.310 40.278 39.000 -0.054 0.000 1.175 78 F HN -0.554 nan 8.300 nan 0.000 0.468 79 R N 3.177 123.774 120.500 0.161 0.000 2.308 79 R HA 0.390 4.729 4.340 -0.001 0.000 0.325 79 R C -0.938 175.409 176.300 0.078 0.000 1.161 79 R CA -0.127 56.021 56.100 0.081 0.000 1.022 79 R CB 0.114 30.461 30.300 0.078 0.000 1.091 79 R HN 0.615 nan 8.270 nan 0.000 0.497 80 I N 2.910 123.505 120.570 0.042 0.000 2.307 80 I HA 0.070 4.240 4.170 -0.001 0.000 0.287 80 I C 0.852 176.956 176.117 -0.021 0.000 1.054 80 I CA -0.167 61.143 61.300 0.017 0.000 1.218 80 I CB 1.154 39.147 38.000 -0.012 0.000 1.398 80 I HN 0.523 nan 8.210 nan 0.000 0.475 81 S N 6.057 121.760 115.700 0.005 0.000 2.718 81 S HA 0.478 4.948 4.470 -0.001 0.000 0.292 81 S C 1.128 175.741 174.600 0.022 0.000 1.125 81 S CA -0.830 57.369 58.200 -0.001 0.000 1.013 81 S CB 1.093 64.312 63.200 0.032 0.000 1.192 81 S HN 0.559 nan 8.310 nan 0.000 0.535 82 L N 0.370 121.615 121.223 0.037 0.000 2.127 82 L HA -0.085 4.254 4.340 -0.001 0.000 0.211 82 L C 2.389 179.298 176.870 0.066 0.000 1.089 82 L CA 1.106 55.981 54.840 0.059 0.000 0.757 82 L CB -0.772 41.323 42.059 0.061 0.000 0.899 82 L HN 0.653 nan 8.230 nan 0.000 0.434 83 I N -0.023 120.588 120.570 0.068 0.000 2.179 83 I HA -0.276 3.894 4.170 -0.001 0.000 0.242 83 I C 2.382 178.549 176.117 0.084 0.000 1.088 83 I CA 1.475 62.818 61.300 0.073 0.000 1.357 83 I CB -0.268 37.778 38.000 0.077 0.000 1.051 83 I HN 0.267 nan 8.210 nan 0.000 0.409 84 E N 0.343 120.594 120.200 0.085 0.000 2.107 84 E HA -0.177 4.172 4.350 -0.001 0.000 0.191 84 E C 2.176 178.858 176.600 0.136 0.000 0.982 84 E CA 0.670 57.133 56.400 0.105 0.000 0.809 84 E CB -0.256 29.491 29.700 0.078 0.000 0.756 84 E HN 0.268 nan 8.360 nan 0.000 0.459 85 R N 0.845 121.400 120.500 0.091 0.000 2.081 85 R HA -0.173 4.166 4.340 -0.001 0.000 0.235 85 R C 0.993 177.403 176.300 0.183 0.000 1.131 85 R CA 1.761 57.920 56.100 0.098 0.000 0.960 85 R CB -0.092 30.244 30.300 0.059 0.000 0.856 85 R HN 0.115 nan 8.270 nan 0.000 0.436 86 D N 0.258 120.740 120.400 0.136 0.000 2.144 86 D HA -0.078 4.561 4.640 -0.001 0.000 0.200 86 D C 1.723 178.105 176.300 0.137 0.000 0.978 86 D CA 1.431 55.502 54.000 0.118 0.000 0.833 86 D CB -0.206 40.636 40.800 0.070 0.000 0.961 86 D HN 0.380 nan 8.370 nan 0.000 0.470 87 A N 0.368 123.275 122.820 0.145 0.000 1.898 87 A HA -0.141 4.178 4.320 -0.001 0.000 0.216 87 A C 2.111 179.811 177.584 0.193 0.000 1.181 87 A CA 0.899 53.013 52.037 0.129 0.000 0.620 87 A CB -1.030 18.033 19.000 0.106 0.000 0.819 87 A HN 0.262 nan 8.150 nan 0.000 0.442 88 F N 0.677 120.717 119.950 0.150 0.000 2.065 88 F HA -0.207 4.320 4.527 -0.001 0.000 0.298 88 F C 1.900 177.861 175.800 0.268 0.000 1.112 88 F CA 2.046 60.206 58.000 0.266 0.000 1.212 88 F CB -0.226 38.904 39.000 0.217 0.000 0.975 88 F HN 0.148 nan 8.300 nan 0.000 0.476 89 L N -0.128 121.330 121.223 0.391 0.000 2.093 89 L HA -0.164 4.175 4.340 -0.001 0.000 0.208 89 L C 2.652 179.674 176.870 0.254 0.000 1.085 89 L CA 1.425 56.459 54.840 0.324 0.000 0.755 89 L CB -0.649 41.608 42.059 0.330 0.000 0.904 89 L HN 0.127 nan 8.230 nan 0.000 0.435 90 R N -0.444 120.138 120.500 0.136 0.000 2.073 90 R HA -0.182 4.157 4.340 -0.001 0.000 0.234 90 R C 2.449 178.796 176.300 0.079 0.000 1.134 90 R CA 2.090 58.232 56.100 0.070 0.000 0.952 90 R CB -0.463 29.853 30.300 0.028 0.000 0.850 90 R HN 0.355 nan 8.270 nan 0.000 0.433 91 C N -0.014 119.313 119.300 0.044 0.000 2.429 91 C HA -0.038 4.421 4.460 -0.001 0.000 0.277 91 C C 2.569 177.635 174.990 0.128 0.000 1.262 91 C CA 0.430 59.445 59.018 -0.005 0.000 1.733 91 C CB -0.651 26.954 27.740 -0.224 0.000 2.010 91 C HN 0.572 nan 8.230 nan 0.000 0.483 92 M N -0.005 119.663 119.600 0.114 0.000 2.175 92 M HA -0.077 4.403 4.480 -0.001 0.000 0.264 92 M C 2.116 178.410 176.300 -0.010 0.000 1.063 92 M CA 1.609 56.889 55.300 -0.034 0.000 1.119 92 M CB -1.142 31.224 32.600 -0.390 0.000 1.377 92 M HN 0.469 nan 8.290 nan 0.000 0.415 93 H N -1.371 117.695 119.070 -0.008 0.000 2.353 93 H HA -0.109 4.446 4.556 -0.002 0.000 0.300 93 H C 1.816 177.145 175.328 0.003 0.000 1.090 93 H CA 2.089 58.139 56.048 0.005 0.000 1.327 93 H CB -0.312 29.458 29.762 0.012 0.000 1.383 93 H HN 0.357 nan 8.280 nan 0.000 0.508 94 T N 0.853 115.479 114.554 0.119 0.000 2.652 94 T HA -0.157 4.192 4.350 -0.001 0.000 0.267 94 T C 2.335 177.055 174.700 0.033 0.000 1.039 94 T CA 1.323 63.457 62.100 0.057 0.000 1.153 94 T CB -0.507 68.378 68.868 0.029 0.000 0.863 94 T HN 0.446 nan 8.240 nan 0.000 0.428 95 A N 0.880 123.725 122.820 0.042 0.000 1.883 95 A HA -0.094 4.225 4.320 -0.001 0.000 0.217 95 A C 2.598 180.181 177.584 -0.002 0.000 1.186 95 A CA 1.678 53.737 52.037 0.037 0.000 0.624 95 A CB -1.103 17.956 19.000 0.098 0.000 0.822 95 A HN 0.364 nan 8.150 nan 0.000 0.444 96 V N -0.275 119.623 119.914 -0.028 0.000 2.427 96 V HA -0.192 3.927 4.120 -0.001 0.000 0.248 96 V C 2.981 179.046 176.094 -0.050 0.000 1.051 96 V CA 1.679 63.940 62.300 -0.065 0.000 1.048 96 V CB -1.105 30.651 31.823 -0.112 0.000 0.666 96 V HN 0.621 nan 8.190 nan 0.000 0.456 97 A N 0.580 123.389 122.820 -0.019 0.000 2.070 97 A HA -0.187 4.132 4.320 -0.001 0.000 0.220 97 A C 2.439 180.013 177.584 -0.016 0.000 1.159 97 A CA 1.947 53.981 52.037 -0.005 0.000 0.656 97 A CB -0.558 18.456 19.000 0.023 0.000 0.800 97 A HN 0.688 nan 8.150 nan 0.000 0.453 98 S N -0.857 114.832 115.700 -0.018 0.000 2.562 98 S HA 0.165 4.634 4.470 -0.001 0.000 0.221 98 S C 0.548 175.126 174.600 -0.037 0.000 0.975 98 S CA -0.188 58.000 58.200 -0.021 0.000 0.918 98 S CB -0.334 62.859 63.200 -0.012 0.000 0.772 98 S HN 0.246 nan 8.310 nan 0.000 0.531 99 I N 4.282 124.819 120.570 -0.054 0.000 2.395 99 I HA 0.299 4.468 4.170 -0.001 0.000 0.289 99 I C 0.142 176.217 176.117 -0.071 0.000 1.023 99 I CA -1.100 60.154 61.300 -0.076 0.000 1.350 99 I CB 0.449 38.380 38.000 -0.114 0.000 1.409 99 I HN 0.317 nan 8.210 nan 0.000 0.507 100 D N 3.708 124.066 120.400 -0.070 0.000 2.368 100 D HA 0.025 4.664 4.640 -0.001 0.000 0.240 100 D C 1.005 177.260 176.300 -0.075 0.000 1.169 100 D CA -0.393 53.569 54.000 -0.062 0.000 0.906 100 D CB 0.698 41.464 40.800 -0.056 0.000 1.187 100 D HN 0.506 nan 8.370 nan 0.000 0.435 101 S N 0.319 115.982 115.700 -0.062 0.000 2.481 101 S HA -0.155 4.314 4.470 -0.001 0.000 0.231 101 S C 1.292 175.845 174.600 -0.079 0.000 0.996 101 S CA 0.532 58.693 58.200 -0.065 0.000 0.942 101 S CB -0.607 62.567 63.200 -0.044 0.000 0.768 101 S HN 0.646 nan 8.310 nan 0.000 0.520 102 E N 1.480 121.634 120.200 -0.077 0.000 2.077 102 E HA -0.089 4.260 4.350 -0.001 0.000 0.193 102 E C 1.937 178.466 176.600 -0.118 0.000 0.989 102 E CA 1.665 58.014 56.400 -0.085 0.000 0.800 102 E CB -0.523 29.135 29.700 -0.070 0.000 0.746 102 E HN 0.545 nan 8.360 nan 0.000 0.452 103 T N 0.952 115.428 114.554 -0.129 0.000 2.770 103 T HA 0.021 4.370 4.350 -0.001 0.000 0.258 103 T C 0.809 175.373 174.700 -0.227 0.000 1.039 103 T CA 0.566 62.563 62.100 -0.171 0.000 1.143 103 T CB 0.131 68.902 68.868 -0.161 0.000 0.866 103 T HN 0.011 nan 8.240 nan 0.000 0.428 104 L N 3.544 124.650 121.223 -0.195 0.000 2.313 104 L HA 0.297 4.636 4.340 -0.001 0.000 0.273 104 L C -0.588 176.199 176.870 -0.139 0.000 1.028 104 L CA -0.812 53.902 54.840 -0.209 0.000 0.871 104 L CB 0.683 42.635 42.059 -0.178 0.000 1.242 104 L HN 0.331 nan 8.230 nan 0.000 0.434 105 D N 1.323 121.639 120.400 -0.141 0.000 2.384 105 D HA -0.040 4.600 4.640 -0.001 0.000 0.244 105 D C 0.626 176.923 176.300 -0.004 0.000 1.251 105 D CA -0.316 53.649 54.000 -0.058 0.000 0.961 105 D CB 0.904 41.679 40.800 -0.041 0.000 1.116 105 D HN 0.286 nan 8.370 nan 0.000 0.484 106 D N -0.734 119.668 120.400 0.004 0.000 2.123 106 D HA -0.182 4.457 4.640 -0.001 0.000 0.196 106 D C 1.593 177.909 176.300 0.026 0.000 0.992 106 D CA 1.432 55.439 54.000 0.012 0.000 0.833 106 D CB -0.152 40.654 40.800 0.008 0.000 0.954 106 D HN 0.764 nan 8.370 nan 0.000 0.455 107 E N -0.621 119.600 120.200 0.035 0.000 2.072 107 E HA -0.188 4.161 4.350 -0.001 0.000 0.191 107 E C 1.735 178.319 176.600 -0.027 0.000 0.985 107 E CA 0.918 57.319 56.400 0.002 0.000 0.801 107 E CB 0.041 29.726 29.700 -0.026 0.000 0.750 107 E HN 0.371 nan 8.360 nan 0.000 0.452 108 H N -0.146 118.885 119.070 -0.066 0.000 2.363 108 H HA 0.011 4.567 4.556 -0.001 0.000 0.301 108 H C 2.136 177.471 175.328 0.012 0.000 1.074 108 H CA 1.611 57.602 56.048 -0.095 0.000 1.354 108 H CB -0.070 29.413 29.762 -0.464 0.000 1.397 108 H HN 0.057 nan 8.280 nan 0.000 0.516 109 R N 0.963 121.507 120.500 0.073 0.000 2.083 109 R HA -0.178 4.161 4.340 -0.001 0.000 0.237 109 R C 2.403 178.727 176.300 0.041 0.000 1.137 109 R CA 1.802 57.916 56.100 0.024 0.000 0.951 109 R CB -0.070 30.226 30.300 -0.005 0.000 0.851 109 R HN 0.270 nan 8.270 nan 0.000 0.434 110 R N 0.446 120.977 120.500 0.053 0.000 2.075 110 R HA -0.162 4.178 4.340 -0.001 0.000 0.232 110 R C 2.078 178.440 176.300 0.102 0.000 1.126 110 R CA 1.945 58.084 56.100 0.064 0.000 0.963 110 R CB -0.254 30.079 30.300 0.054 0.000 0.858 110 R HN 0.376 nan 8.270 nan 0.000 0.435 111 E N 0.289 120.564 120.200 0.126 0.000 2.110 111 E HA -0.210 4.140 4.350 -0.001 0.000 0.193 111 E C 2.004 178.740 176.600 0.226 0.000 0.988 111 E CA 1.123 57.640 56.400 0.194 0.000 0.804 111 E CB -0.038 29.809 29.700 0.246 0.000 0.745 111 E HN 0.302 nan 8.360 nan 0.000 0.458 112 L N 0.492 121.775 121.223 0.099 0.000 2.027 112 L HA -0.149 4.190 4.340 -0.001 0.000 0.206 112 L C 2.088 179.082 176.870 0.207 0.000 1.074 112 L CA 1.352 56.225 54.840 0.055 0.000 0.745 112 L CB -0.517 41.487 42.059 -0.091 0.000 0.898 112 L HN 0.191 nan 8.230 nan 0.000 0.433 113 L N -0.148 121.126 121.223 0.085 0.000 2.083 113 L HA -0.206 4.133 4.340 -0.001 0.000 0.209 113 L C 2.269 179.203 176.870 0.107 0.000 1.083 113 L CA 1.578 56.430 54.840 0.019 0.000 0.752 113 L CB -1.505 40.516 42.059 -0.063 0.000 0.899 113 L HN 0.329 nan 8.230 nan 0.000 0.433 114 D N -1.936 118.555 120.400 0.152 0.000 2.117 114 D HA -0.254 4.385 4.640 -0.001 0.000 0.197 114 D C 2.099 178.510 176.300 0.183 0.000 0.987 114 D CA 1.185 55.279 54.000 0.157 0.000 0.829 114 D CB -0.211 40.686 40.800 0.161 0.000 0.961 114 D HN 0.420 nan 8.370 nan 0.000 0.460 115 Y N 1.142 121.549 120.300 0.179 0.000 2.145 115 Y HA -0.162 4.387 4.550 -0.002 0.000 0.286 115 Y C 2.083 178.043 175.900 0.100 0.000 1.145 115 Y CA 1.378 59.572 58.100 0.157 0.000 1.148 115 Y CB -0.297 38.343 38.460 0.300 0.000 0.981 115 Y HN -0.088 nan 8.280 nan 0.000 0.507 116 L N 0.233 121.424 121.223 -0.053 0.000 2.083 116 L HA -0.202 4.138 4.340 -0.001 0.000 0.209 116 L C 2.558 179.393 176.870 -0.058 0.000 1.083 116 L CA 1.399 56.175 54.840 -0.108 0.000 0.752 116 L CB -0.601 41.531 42.059 0.122 0.000 0.899 116 L HN 0.311 nan 8.230 nan 0.000 0.433 117 E N -0.163 120.050 120.200 0.022 0.000 2.051 117 E HA -0.270 4.079 4.350 -0.001 0.000 0.192 117 E C 2.145 178.739 176.600 -0.010 0.000 0.991 117 E CA 1.394 57.828 56.400 0.056 0.000 0.799 117 E CB -0.258 29.494 29.700 0.087 0.000 0.748 117 E HN 0.390 nan 8.360 nan 0.000 0.449 118 M N 0.909 120.475 119.600 -0.056 0.000 2.086 118 M HA -0.115 4.364 4.480 -0.001 0.000 0.261 118 M C 2.181 178.396 176.300 -0.142 0.000 1.067 118 M CA 1.850 57.114 55.300 -0.059 0.000 1.116 118 M CB -0.605 31.974 32.600 -0.035 0.000 1.348 118 M HN 0.012 nan 8.290 nan 0.000 0.407 119 A N 0.131 122.741 122.820 -0.351 0.000 1.898 119 A HA 0.040 4.359 4.320 -0.001 0.000 0.216 119 A C 2.386 179.756 177.584 -0.357 0.000 1.181 119 A CA 2.126 53.908 52.037 -0.425 0.000 0.620 119 A CB -1.191 17.359 19.000 -0.751 0.000 0.819 119 A HN 0.655 nan 8.150 nan 0.000 0.442 120 A N -0.997 121.631 122.820 -0.319 0.000 1.933 120 A HA -0.197 4.123 4.320 -0.001 0.000 0.218 120 A C 2.038 179.503 177.584 -0.199 0.000 1.175 120 A CA 2.163 53.987 52.037 -0.355 0.000 0.628 120 A CB -0.855 18.018 19.000 -0.211 0.000 0.814 120 A HN 0.735 nan 8.150 nan 0.000 0.444 121 H N 0.890 119.856 119.070 -0.174 0.000 2.389 121 H HA -0.096 4.459 4.556 -0.001 0.000 0.299 121 H C 2.375 177.619 175.328 -0.141 0.000 1.081 121 H CA 2.034 58.007 56.048 -0.125 0.000 1.345 121 H CB -0.175 29.539 29.762 -0.080 0.000 1.393 121 H HN 0.534 nan 8.280 nan 0.000 0.520 122 S N -0.552 115.017 115.700 -0.218 0.000 2.474 122 S HA -0.069 4.401 4.470 -0.001 0.000 0.235 122 S C 1.775 176.206 174.600 -0.282 0.000 0.997 122 S CA 1.025 59.075 58.200 -0.249 0.000 0.949 122 S CB -0.360 62.740 63.200 -0.166 0.000 0.766 122 S HN 0.475 nan 8.310 nan 0.000 0.517 123 L N 1.460 122.486 121.223 -0.328 0.000 2.607 123 L HA 0.321 4.660 4.340 -0.001 0.000 0.228 123 L C 0.102 176.811 176.870 -0.269 0.000 1.123 123 L CA -0.330 54.302 54.840 -0.347 0.000 0.890 123 L CB 0.203 41.924 42.059 -0.564 0.000 1.103 123 L HN 0.136 nan 8.230 nan 0.000 0.468 124 V N 2.810 122.563 119.914 -0.269 0.000 2.540 124 V HA -0.084 4.035 4.120 -0.001 0.000 0.297 124 V C 0.719 176.707 176.094 -0.176 0.000 1.024 124 V CA 0.685 62.863 62.300 -0.204 0.000 1.105 124 V CB 0.603 32.290 31.823 -0.227 0.000 0.938 124 V HN 0.640 nan 8.190 nan 0.000 0.482 125 N N 1.356 119.981 118.700 -0.125 0.000 2.116 125 N HA 0.112 4.851 4.740 -0.001 0.000 0.230 125 N C -0.295 175.144 175.510 -0.119 0.000 1.326 125 N CA -0.272 52.711 53.050 -0.111 0.000 0.867 125 N CB 0.995 39.435 38.487 -0.079 0.000 1.174 125 N HN 0.453 nan 8.380 nan 0.000 0.506 126 S N 0.296 115.915 115.700 -0.135 0.000 2.564 126 S HA 0.521 4.990 4.470 -0.001 0.000 0.274 126 S C -2.392 172.050 174.600 -0.264 0.000 1.124 126 S CA -0.863 57.212 58.200 -0.209 0.000 0.869 126 S CB 2.816 65.915 63.200 -0.169 0.000 1.105 126 S HN -0.025 nan 8.310 nan 0.000 0.472 127 P HA 0.181 nan 4.420 nan 0.000 0.235 127 P C -0.250 176.865 177.300 -0.308 0.000 1.177 127 P CA 0.710 63.553 63.100 -0.428 0.000 0.785 127 P CB -0.101 31.263 31.700 -0.560 0.000 0.885 128 F N 0.000 119.956 119.950 0.010 0.000 2.286 128 F HA 0.000 4.526 4.527 -0.002 0.000 0.279 128 F CA 0.000 58.009 58.000 0.015 0.000 1.383 128 F CB 0.000 39.008 39.000 0.013 0.000 1.145 128 F HN 0.000 nan 8.300 nan 0.000 0.574