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 3kf8_1_D DATA FIRST_RESID 1 DATA SEQUENCE SSKIILIPSN IPQEFPEASI SNPERLRILA QVKDFIPHES TIVIDKVPTI DATA SEQUENCE TSEQSTYINI CIFNLLEACS SRVLVPGTLV NIDAFYDGES INPVDIYEVN DATA SEQUENCE GANFTMENIQ LIDEMNNSIG KFN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.731 174.600 0.219 0.000 1.055 1 S CA 0.000 58.290 58.200 0.150 0.000 1.107 1 S CB 0.000 63.320 63.200 0.200 0.000 0.593 2 S N 4.037 119.853 115.700 0.193 0.000 2.566 2 S HA 0.891 5.361 4.470 -0.000 0.000 0.298 2 S C -0.924 173.805 174.600 0.215 0.000 1.083 2 S CA -0.882 57.449 58.200 0.218 0.000 0.978 2 S CB 2.006 65.278 63.200 0.119 0.000 1.073 2 S HN 0.687 nan 8.310 nan 0.000 0.491 3 K N 0.646 121.206 120.400 0.267 0.000 2.556 3 K HA 0.491 4.811 4.320 -0.000 0.000 0.274 3 K C -1.498 175.184 176.600 0.137 0.000 0.966 3 K CA -0.633 55.746 56.287 0.154 0.000 0.865 3 K CB 2.049 34.587 32.500 0.063 0.000 1.444 3 K HN 0.614 nan 8.250 nan 0.000 0.433 4 I N 2.916 123.522 120.570 0.060 0.000 2.315 4 I HA 0.317 4.487 4.170 -0.000 0.000 0.291 4 I C -0.384 175.753 176.117 0.034 0.000 1.006 4 I CA -0.512 60.813 61.300 0.041 0.000 1.265 4 I CB 0.697 38.701 38.000 0.006 0.000 1.387 4 I HN 0.304 nan 8.210 nan 0.000 0.475 5 I N 7.041 127.640 120.570 0.049 0.000 2.354 5 I HA 0.228 4.398 4.170 -0.000 0.000 0.292 5 I C 0.648 176.783 176.117 0.030 0.000 0.989 5 I CA -0.321 61.001 61.300 0.036 0.000 1.188 5 I CB 1.935 39.975 38.000 0.066 0.000 1.342 5 I HN 0.620 nan 8.210 nan 0.000 0.457 6 L N 6.516 127.754 121.223 0.024 0.000 2.515 6 L HA 0.317 4.657 4.340 -0.000 0.000 0.223 6 L C 0.442 177.324 176.870 0.020 0.000 1.079 6 L CA 0.591 55.458 54.840 0.046 0.000 0.857 6 L CB 0.330 42.423 42.059 0.057 0.000 1.050 6 L HN 0.490 nan 8.230 nan 0.000 0.476 7 I N 1.744 122.315 120.570 0.001 0.000 2.503 7 I HA 0.169 4.339 4.170 -0.000 0.000 0.277 7 I C -1.399 174.706 176.117 -0.021 0.000 1.078 7 I CA -1.482 59.811 61.300 -0.011 0.000 1.184 7 I CB 1.309 39.302 38.000 -0.011 0.000 1.353 7 I HN -0.155 nan 8.210 nan 0.000 0.490 8 P HA -0.225 nan 4.420 nan 0.000 0.217 8 P C 1.372 178.644 177.300 -0.046 0.000 1.148 8 P CA 1.480 64.555 63.100 -0.042 0.000 0.834 8 P CB 0.135 31.805 31.700 -0.050 0.000 0.783 9 S N -1.627 114.057 115.700 -0.026 0.000 2.515 9 S HA 0.000 4.470 4.470 -0.000 0.000 0.231 9 S C 1.508 176.094 174.600 -0.024 0.000 0.987 9 S CA 0.405 58.596 58.200 -0.015 0.000 0.936 9 S CB -0.908 62.299 63.200 0.011 0.000 0.766 9 S HN 0.077 nan 8.310 nan 0.000 0.528 10 N N 0.858 119.539 118.700 -0.033 0.000 2.230 10 N HA 0.373 5.113 4.740 -0.000 0.000 0.202 10 N C 1.073 176.548 175.510 -0.057 0.000 1.119 10 N CA -0.019 53.008 53.050 -0.038 0.000 0.851 10 N CB -0.104 38.360 38.487 -0.039 0.000 0.990 10 N HN 0.425 nan 8.380 nan 0.000 0.497 11 I N 2.103 122.624 120.570 -0.082 0.000 2.127 11 I HA -0.194 3.976 4.170 -0.000 0.000 0.241 11 I C -0.592 175.455 176.117 -0.117 0.000 1.075 11 I CA 1.481 62.714 61.300 -0.112 0.000 1.334 11 I CB -1.001 36.828 38.000 -0.284 0.000 1.040 11 I HN 0.051 nan 8.210 nan 0.000 0.405 12 P HA -0.175 nan 4.420 nan 0.000 0.230 12 P C 1.337 178.712 177.300 0.125 0.000 1.158 12 P CA 1.358 64.510 63.100 0.086 0.000 0.769 12 P CB -0.026 31.763 31.700 0.149 0.000 0.807 13 Q N -0.140 119.679 119.800 0.032 0.000 2.204 13 Q HA -0.051 4.289 4.340 -0.000 0.000 0.198 13 Q C 1.849 177.819 176.000 -0.051 0.000 0.946 13 Q CA 0.745 56.550 55.803 0.004 0.000 0.859 13 Q CB 0.096 28.822 28.738 -0.020 0.000 0.946 13 Q HN 0.093 nan 8.270 nan 0.000 0.474 14 E N -0.457 119.657 120.200 -0.143 0.000 2.427 14 E HA -0.050 4.300 4.350 -0.000 0.000 0.196 14 E C -0.321 175.905 176.600 -0.623 0.000 1.028 14 E CA 0.577 56.734 56.400 -0.404 0.000 0.864 14 E CB 0.340 29.692 29.700 -0.580 0.000 0.813 14 E HN 0.273 nan 8.360 nan 0.000 0.514 15 F N 0.657 120.648 119.950 0.068 0.000 2.593 15 F HA 0.220 4.747 4.527 -0.000 0.000 0.336 15 F C -1.617 174.285 175.800 0.170 0.000 1.491 15 F CA -1.582 56.502 58.000 0.141 0.000 1.114 15 F CB 1.387 40.542 39.000 0.259 0.000 1.468 15 F HN -0.132 nan 8.300 nan 0.000 0.579 16 P HA -0.163 nan 4.420 nan 0.000 0.223 16 P C 0.723 178.107 177.300 0.141 0.000 1.144 16 P CA 1.438 64.632 63.100 0.157 0.000 0.783 16 P CB 0.495 32.245 31.700 0.084 0.000 0.771 17 E N -0.525 119.769 120.200 0.156 0.000 2.474 17 E HA 0.214 4.564 4.350 -0.000 0.000 0.195 17 E C 0.935 177.589 176.600 0.090 0.000 1.039 17 E CA -0.308 56.156 56.400 0.107 0.000 0.881 17 E CB -0.101 29.656 29.700 0.094 0.000 0.970 17 E HN 0.183 nan 8.360 nan 0.000 0.486 18 A N 1.778 124.670 122.820 0.121 0.000 2.531 18 A HA 0.322 4.642 4.320 -0.000 0.000 0.236 18 A C 0.634 178.164 177.584 -0.091 0.000 1.062 18 A CA 0.515 52.551 52.037 -0.003 0.000 0.760 18 A CB 0.121 19.065 19.000 -0.093 0.000 0.995 18 A HN 0.191 nan 8.150 nan 0.000 0.501 19 S N 0.815 116.455 115.700 -0.099 0.000 2.636 19 S HA 0.407 4.877 4.470 -0.000 0.000 0.268 19 S C 0.600 175.158 174.600 -0.070 0.000 1.159 19 S CA -0.076 58.072 58.200 -0.087 0.000 0.815 19 S CB 0.008 63.182 63.200 -0.042 0.000 1.130 19 S HN 1.479 nan 8.310 nan 0.000 0.471 20 I N -0.819 119.720 120.570 -0.052 0.000 2.756 20 I HA 0.061 4.231 4.170 -0.000 0.000 0.262 20 I C 1.539 177.630 176.117 -0.043 0.000 1.225 20 I CA 1.253 62.531 61.300 -0.037 0.000 1.472 20 I CB -0.519 37.467 38.000 -0.024 0.000 1.094 20 I HN 0.467 nan 8.210 nan 0.000 0.454 21 S N 0.538 116.215 115.700 -0.038 0.000 2.486 21 S HA 0.018 4.488 4.470 -0.000 0.000 0.220 21 S C 1.022 175.600 174.600 -0.037 0.000 1.011 21 S CA 0.269 58.448 58.200 -0.035 0.000 0.921 21 S CB -0.302 62.884 63.200 -0.023 0.000 0.785 21 S HN 0.633 nan 8.310 nan 0.000 0.517 22 N N 1.763 120.442 118.700 -0.034 0.000 2.765 22 N HA 0.179 4.919 4.740 -0.000 0.000 0.277 22 N C -3.215 172.277 175.510 -0.029 0.000 1.750 22 N CA -1.473 51.563 53.050 -0.024 0.000 0.827 22 N CB 1.169 39.656 38.487 -0.001 0.000 1.200 22 N HN 0.096 nan 8.380 nan 0.000 0.494 23 P HA 0.113 nan 4.420 nan 0.000 0.271 23 P C -0.783 176.508 177.300 -0.016 0.000 1.216 23 P CA 0.233 63.317 63.100 -0.026 0.000 0.776 23 P CB 1.254 32.900 31.700 -0.089 0.000 0.881 24 E N 3.011 123.194 120.200 -0.028 0.000 2.212 24 E HA 0.392 4.742 4.350 -0.000 0.000 0.270 24 E C 0.107 176.633 176.600 -0.122 0.000 0.956 24 E CA -0.757 55.580 56.400 -0.104 0.000 0.825 24 E CB 1.877 31.401 29.700 -0.294 0.000 1.167 24 E HN 0.419 nan 8.360 nan 0.000 0.400 25 R N 1.014 121.473 120.500 -0.069 0.000 2.598 25 R HA 0.744 5.084 4.340 -0.000 0.000 0.279 25 R C -0.061 176.225 176.300 -0.023 0.000 0.984 25 R CA -0.643 55.454 56.100 -0.004 0.000 0.999 25 R CB 1.162 31.491 30.300 0.049 0.000 1.114 25 R HN 0.486 nan 8.270 nan 0.000 0.493 26 L N -2.391 118.840 121.223 0.013 0.000 2.940 26 L HA 0.626 4.966 4.340 -0.000 0.000 0.270 26 L C -1.418 175.483 176.870 0.051 0.000 1.030 26 L CA -1.318 53.567 54.840 0.075 0.000 0.928 26 L CB 2.133 44.248 42.059 0.094 0.000 1.506 26 L HN 0.464 nan 8.230 nan 0.000 0.405 27 R N 1.271 121.809 120.500 0.063 0.000 2.513 27 R HA 0.751 5.091 4.340 -0.000 0.000 0.301 27 R C -1.320 174.991 176.300 0.019 0.000 0.968 27 R CA -0.587 55.527 56.100 0.023 0.000 0.872 27 R CB 2.342 32.657 30.300 0.024 0.000 1.177 27 R HN 0.575 nan 8.270 nan 0.000 0.444 28 I N 4.532 125.093 120.570 -0.013 0.000 2.377 28 I HA 0.322 4.492 4.170 -0.000 0.000 0.293 28 I C -0.326 175.785 176.117 -0.009 0.000 0.987 28 I CA -0.657 60.637 61.300 -0.010 0.000 1.185 28 I CB 1.421 39.401 38.000 -0.034 0.000 1.341 28 I HN 0.355 nan 8.210 nan 0.000 0.455 29 L N 6.694 127.944 121.223 0.045 0.000 2.295 29 L HA 0.782 5.122 4.340 -0.000 0.000 0.281 29 L C -0.036 176.909 176.870 0.125 0.000 1.018 29 L CA -0.131 54.793 54.840 0.140 0.000 0.841 29 L CB 1.189 43.382 42.059 0.223 0.000 1.218 29 L HN 0.798 nan 8.230 nan 0.000 0.424 30 A N 3.514 126.352 122.820 0.030 0.000 2.533 30 A HA 0.672 4.992 4.320 -0.000 0.000 0.293 30 A C -1.638 175.872 177.584 -0.124 0.000 1.228 30 A CA -0.562 51.439 52.037 -0.060 0.000 0.689 30 A CB 2.036 20.993 19.000 -0.072 0.000 1.303 30 A HN 0.549 nan 8.150 nan 0.000 0.444 31 Q N 0.372 120.077 119.800 -0.158 0.000 2.337 31 Q HA 0.609 4.949 4.340 -0.000 0.000 0.266 31 Q C -1.464 174.444 176.000 -0.153 0.000 1.023 31 Q CA -0.649 55.055 55.803 -0.164 0.000 0.829 31 Q CB 1.826 30.453 28.738 -0.185 0.000 1.306 31 Q HN 0.601 nan 8.270 nan 0.000 0.449 32 V N 4.831 124.675 119.914 -0.117 0.000 2.572 32 V HA 0.056 4.175 4.120 -0.000 0.000 0.291 32 V C 0.661 176.699 176.094 -0.094 0.000 1.039 32 V CA 0.097 62.341 62.300 -0.094 0.000 1.055 32 V CB 1.107 32.895 31.823 -0.059 0.000 0.969 32 V HN 0.821 nan 8.190 nan 0.000 0.482 33 K N 2.097 122.437 120.400 -0.101 0.000 2.350 33 K HA 0.291 4.611 4.320 -0.000 0.000 0.196 33 K C 0.077 176.702 176.600 0.042 0.000 1.084 33 K CA 0.348 56.595 56.287 -0.066 0.000 0.967 33 K CB 0.400 32.777 32.500 -0.205 0.000 0.950 33 K HN 0.826 nan 8.250 nan 0.000 0.512 34 D N -1.378 119.060 120.400 0.063 0.000 2.720 34 D HA 0.195 4.835 4.640 -0.000 0.000 0.239 34 D C -1.900 174.505 176.300 0.176 0.000 1.218 34 D CA -0.627 53.439 54.000 0.110 0.000 0.748 34 D CB 0.874 41.736 40.800 0.104 0.000 1.387 34 D HN -0.180 nan 8.370 nan 0.000 0.438 35 F N 2.879 122.833 119.950 0.006 0.000 2.493 35 F HA 0.606 5.133 4.527 -0.000 0.000 0.329 35 F C -0.933 174.869 175.800 0.005 0.000 1.126 35 F CA -1.003 56.995 58.000 -0.002 0.000 0.937 35 F CB 1.047 40.045 39.000 -0.003 0.000 1.146 35 F HN 0.325 nan 8.300 nan 0.000 0.442 36 I N 9.986 130.155 120.570 -0.669 0.000 2.377 36 I HA 0.226 4.396 4.170 -0.000 0.000 0.282 36 I C -1.449 174.048 176.117 -1.033 0.000 1.091 36 I CA -1.802 59.127 61.300 -0.618 0.000 1.207 36 I CB 0.902 38.681 38.000 -0.368 0.000 1.429 36 I HN 0.469 nan 8.210 nan 0.000 0.491 37 P HA -0.318 nan 4.420 nan 0.000 0.219 37 P C 1.428 178.570 177.300 -0.263 0.000 1.159 37 P CA 2.062 64.778 63.100 -0.641 0.000 0.944 37 P CB -0.291 31.313 31.700 -0.160 0.000 0.792 38 H N 0.411 119.379 119.070 -0.171 0.000 2.293 38 H HA -0.022 4.534 4.556 -0.000 0.000 0.300 38 H C 1.616 176.918 175.328 -0.043 0.000 1.082 38 H CA 1.419 57.429 56.048 -0.064 0.000 1.308 38 H CB -1.331 28.402 29.762 -0.049 0.000 1.375 38 H HN 0.220 nan 8.280 nan 0.000 0.495 39 E N 0.961 120.587 120.200 -0.957 0.000 2.401 39 E HA -0.082 4.268 4.350 -0.000 0.000 0.199 39 E C 0.149 176.629 176.600 -0.201 0.000 1.023 39 E CA 0.763 56.848 56.400 -0.526 0.000 0.859 39 E CB -0.052 29.291 29.700 -0.596 0.000 0.780 39 E HN 0.421 nan 8.360 nan 0.000 0.523 40 S N 0.092 115.698 115.700 -0.156 0.000 3.641 40 S HA -0.138 4.332 4.470 -0.000 0.000 0.346 40 S C -0.214 174.460 174.600 0.124 0.000 1.074 40 S CA 0.916 59.182 58.200 0.109 0.000 1.026 40 S CB -1.314 62.059 63.200 0.288 0.000 0.908 40 S HN 0.253 nan 8.310 nan 0.000 0.479 41 T N 1.227 115.761 114.554 -0.034 0.000 2.856 41 T HA 0.734 5.084 4.350 -0.000 0.000 0.283 41 T C -0.015 174.762 174.700 0.128 0.000 1.008 41 T CA -0.480 61.636 62.100 0.027 0.000 0.997 41 T CB 1.920 70.750 68.868 -0.063 0.000 0.992 41 T HN 0.371 nan 8.240 nan 0.000 0.454 42 I N 2.364 123.027 120.570 0.156 0.000 2.693 42 I HA 0.676 4.846 4.170 -0.000 0.000 0.303 42 I C -1.235 174.927 176.117 0.076 0.000 1.025 42 I CA -0.998 60.409 61.300 0.179 0.000 1.086 42 I CB 1.493 39.572 38.000 0.131 0.000 1.268 42 I HN 0.313 nan 8.210 nan 0.000 0.440 43 V N 7.297 127.249 119.914 0.063 0.000 2.495 43 V HA 0.532 4.652 4.120 -0.000 0.000 0.298 43 V C -0.146 175.909 176.094 -0.064 0.000 1.031 43 V CA -0.445 61.868 62.300 0.022 0.000 0.871 43 V CB 1.412 33.282 31.823 0.079 0.000 0.988 43 V HN 0.628 nan 8.190 nan 0.000 0.432 44 I N 0.312 120.811 120.570 -0.119 0.000 3.174 44 I HA 0.881 5.051 4.170 -0.000 0.000 0.313 44 I C -1.245 174.709 176.117 -0.273 0.000 1.155 44 I CA -0.548 60.640 61.300 -0.187 0.000 0.977 44 I CB 2.708 40.636 38.000 -0.118 0.000 1.248 44 I HN 0.565 nan 8.210 nan 0.000 0.453 45 D N 1.141 121.376 120.400 -0.274 0.000 2.671 45 D HA 0.221 4.861 4.640 -0.000 0.000 0.273 45 D C -1.449 174.754 176.300 -0.162 0.000 1.264 45 D CA -0.545 53.307 54.000 -0.247 0.000 0.788 45 D CB 2.492 43.034 40.800 -0.430 0.000 1.324 45 D HN 0.786 nan 8.370 nan 0.000 0.424 46 K N 0.212 120.551 120.400 -0.102 0.000 2.542 46 K HA 0.160 4.480 4.320 -0.000 0.000 0.276 46 K C -0.009 176.527 176.600 -0.106 0.000 0.963 46 K CA -0.422 55.824 56.287 -0.068 0.000 0.975 46 K CB 0.285 32.766 32.500 -0.032 0.000 0.901 46 K HN 0.079 nan 8.250 nan 0.000 0.506 47 V N 4.228 124.069 119.914 -0.121 0.000 2.740 47 V HA -0.029 4.091 4.120 -0.000 0.000 0.303 47 V C -1.312 174.690 176.094 -0.153 0.000 1.054 47 V CA -1.201 60.960 62.300 -0.231 0.000 1.106 47 V CB 0.903 32.440 31.823 -0.476 0.000 0.957 47 V HN 0.842 nan 8.190 nan 0.000 0.486 48 P HA -0.119 nan 4.420 nan 0.000 0.213 48 P C 1.775 179.036 177.300 -0.065 0.000 1.170 48 P CA 1.638 64.683 63.100 -0.091 0.000 0.898 48 P CB -0.060 31.586 31.700 -0.090 0.000 0.787 49 T N 0.387 114.892 114.554 -0.081 0.000 2.649 49 T HA -0.183 4.167 4.350 -0.000 0.000 0.268 49 T C 1.074 175.779 174.700 0.009 0.000 1.036 49 T CA 0.897 62.982 62.100 -0.026 0.000 1.157 49 T CB -1.186 67.678 68.868 -0.007 0.000 0.861 49 T HN 0.040 nan 8.240 nan 0.000 0.445 50 I N 2.264 122.845 120.570 0.017 0.000 3.058 50 I HA -0.061 4.109 4.170 -0.000 0.000 0.299 50 I C 1.853 177.982 176.117 0.021 0.000 1.238 50 I CA -0.176 61.152 61.300 0.047 0.000 1.423 50 I CB 0.138 38.173 38.000 0.057 0.000 1.330 50 I HN 0.380 nan 8.210 nan 0.000 0.589 51 T N 2.401 116.970 114.554 0.024 0.000 3.244 51 T HA 0.144 4.494 4.350 -0.000 0.000 0.422 51 T C 0.252 174.958 174.700 0.009 0.000 1.121 51 T CA -0.126 61.982 62.100 0.014 0.000 1.112 51 T CB 0.289 69.165 68.868 0.013 0.000 1.369 51 T HN 0.773 nan 8.240 nan 0.000 0.513 52 S N -1.819 113.886 115.700 0.008 0.000 2.595 52 S HA 0.692 5.162 4.470 -0.000 0.000 0.281 52 S C -0.236 174.369 174.600 0.007 0.000 1.117 52 S CA -0.911 57.294 58.200 0.008 0.000 0.873 52 S CB 2.724 65.930 63.200 0.009 0.000 1.108 52 S HN 0.883 nan 8.310 nan 0.000 0.477 53 E N 0.137 120.342 120.200 0.008 0.000 3.575 53 E HA 0.109 4.459 4.350 -0.000 0.000 0.263 53 E C -0.369 176.236 176.600 0.009 0.000 1.230 53 E CA 0.279 56.683 56.400 0.006 0.000 1.875 53 E CB 0.393 30.094 29.700 0.003 0.000 1.961 53 E HN 0.841 nan 8.360 nan 0.000 0.904 54 Q N 0.261 120.069 119.800 0.013 0.000 1.731 54 Q HA 0.184 4.524 4.340 -0.000 0.000 0.160 54 Q C -1.140 174.876 176.000 0.028 0.000 0.733 54 Q CA -0.150 55.663 55.803 0.018 0.000 0.820 54 Q CB -0.281 28.465 28.738 0.012 0.000 1.275 54 Q HN -0.080 nan 8.270 nan 0.000 0.347 55 S N 1.391 117.110 115.700 0.032 0.000 2.561 55 S HA 0.148 4.618 4.470 -0.000 0.000 0.294 55 S C -0.064 174.588 174.600 0.087 0.000 1.294 55 S CA 0.744 58.970 58.200 0.044 0.000 1.055 55 S CB 0.742 63.961 63.200 0.032 0.000 0.819 55 S HN 0.370 nan 8.310 nan 0.000 0.503 56 T N 3.604 118.215 114.554 0.096 0.000 2.930 56 T HA 0.275 4.625 4.350 -0.000 0.000 0.313 56 T C -0.912 173.910 174.700 0.203 0.000 1.019 56 T CA -0.411 61.774 62.100 0.143 0.000 1.004 56 T CB 0.107 69.019 68.868 0.073 0.000 0.987 56 T HN 0.421 nan 8.240 nan 0.000 0.456 57 Y N 2.914 123.207 120.300 -0.011 0.000 3.079 57 Y HA -0.088 4.462 4.550 -0.000 0.000 0.368 57 Y C 0.480 176.373 175.900 -0.011 0.000 1.224 57 Y CA 0.130 58.224 58.100 -0.011 0.000 1.599 57 Y CB -0.564 37.892 38.460 -0.008 0.000 1.098 57 Y HN 0.431 nan 8.280 nan 0.000 0.588 58 I N 4.650 125.260 120.570 0.067 0.000 2.441 58 I HA 0.282 4.452 4.170 -0.000 0.000 0.295 58 I C -0.167 175.966 176.117 0.026 0.000 0.994 58 I CA -0.726 60.596 61.300 0.035 0.000 1.144 58 I CB 1.290 39.285 38.000 -0.008 0.000 1.314 58 I HN 0.459 nan 8.210 nan 0.000 0.445 59 N N 6.817 125.536 118.700 0.031 0.000 2.456 59 N HA 0.624 5.364 4.740 -0.000 0.000 0.288 59 N C -0.859 174.657 175.510 0.010 0.000 1.059 59 N CA -0.279 52.786 53.050 0.025 0.000 0.946 59 N CB 2.052 40.553 38.487 0.024 0.000 1.150 59 N HN 0.413 nan 8.380 nan 0.000 0.479 60 I N 0.636 121.212 120.570 0.011 0.000 2.569 60 I HA 0.176 4.346 4.170 -0.000 0.000 0.290 60 I C -0.060 176.070 176.117 0.022 0.000 1.088 60 I CA -0.884 60.417 61.300 0.002 0.000 1.047 60 I CB 2.304 40.294 38.000 -0.016 0.000 1.237 60 I HN 0.382 nan 8.210 nan 0.000 0.421 61 C N 7.125 126.436 119.300 0.017 0.000 2.632 61 C HA 0.310 4.770 4.460 -0.000 0.000 0.415 61 C C 1.198 176.231 174.990 0.071 0.000 1.332 61 C CA 0.007 59.054 59.018 0.048 0.000 1.874 61 C CB -0.527 27.235 27.740 0.036 0.000 2.596 61 C HN 0.661 nan 8.230 nan 0.000 0.590 62 I N 6.457 127.101 120.570 0.123 0.000 4.050 62 I HA 0.094 4.264 4.170 -0.000 0.000 0.327 62 I C 1.271 177.466 176.117 0.129 0.000 1.473 62 I CA -0.009 61.353 61.300 0.103 0.000 1.124 62 I CB -1.373 36.680 38.000 0.088 0.000 1.129 62 I HN 0.752 nan 8.210 nan 0.000 0.428 63 F N 4.141 124.117 119.950 0.044 0.000 2.085 63 F HA -0.341 4.186 4.527 0.000 0.000 0.299 63 F C 2.329 178.150 175.800 0.035 0.000 1.096 63 F CA 2.492 60.519 58.000 0.044 0.000 1.227 63 F CB -0.120 38.898 39.000 0.030 0.000 0.983 63 F HN 0.359 nan 8.300 nan 0.000 0.482 64 N N 0.697 119.448 118.700 0.085 0.000 2.381 64 N HA -0.176 4.564 4.740 -0.000 0.000 0.182 64 N C 1.639 177.107 175.510 -0.069 0.000 1.025 64 N CA 1.700 54.746 53.050 -0.006 0.000 0.888 64 N CB -0.834 37.710 38.487 0.096 0.000 0.965 64 N HN 0.455 nan 8.380 nan 0.000 0.438 65 L N 0.251 121.443 121.223 -0.053 0.000 2.529 65 L HA 0.193 4.533 4.340 -0.000 0.000 0.223 65 L C 2.277 179.091 176.870 -0.093 0.000 1.113 65 L CA -0.034 54.772 54.840 -0.057 0.000 0.861 65 L CB -0.168 41.870 42.059 -0.036 0.000 1.012 65 L HN 0.009 nan 8.230 nan 0.000 0.461 66 L N 0.061 121.203 121.223 -0.134 0.000 2.042 66 L HA -0.231 4.109 4.340 -0.000 0.000 0.210 66 L C 2.250 179.044 176.870 -0.125 0.000 1.076 66 L CA 1.547 56.304 54.840 -0.138 0.000 0.749 66 L CB -0.474 41.499 42.059 -0.143 0.000 0.893 66 L HN 0.330 nan 8.230 nan 0.000 0.432 67 E N -0.374 119.741 120.200 -0.142 0.000 2.409 67 E HA -0.117 4.233 4.350 -0.000 0.000 0.198 67 E C 1.537 178.097 176.600 -0.068 0.000 1.024 67 E CA 0.822 57.161 56.400 -0.102 0.000 0.861 67 E CB 0.034 29.669 29.700 -0.107 0.000 0.788 67 E HN 0.521 nan 8.360 nan 0.000 0.521 68 A N -0.069 122.714 122.820 -0.063 0.000 2.551 68 A HA 0.127 4.446 4.320 -0.000 0.000 0.252 68 A C 0.703 178.265 177.584 -0.038 0.000 1.199 68 A CA -0.501 51.512 52.037 -0.041 0.000 0.972 68 A CB 0.110 19.093 19.000 -0.027 0.000 1.153 68 A HN 0.283 nan 8.150 nan 0.000 0.559 69 C N 0.438 119.703 119.300 -0.058 0.000 2.745 69 C HA 0.495 4.955 4.460 -0.000 0.000 0.387 69 C C 1.186 176.140 174.990 -0.060 0.000 1.312 69 C CA 0.742 59.721 59.018 -0.065 0.000 2.204 69 C CB 0.432 28.105 27.740 -0.112 0.000 2.686 69 C HN 0.565 nan 8.230 nan 0.000 0.705 70 S N 1.219 116.886 115.700 -0.055 0.000 2.433 70 S HA 0.331 4.801 4.470 -0.000 0.000 0.310 70 S C 1.085 175.639 174.600 -0.076 0.000 1.097 70 S CA 0.094 58.266 58.200 -0.047 0.000 1.103 70 S CB 1.283 64.473 63.200 -0.016 0.000 0.992 70 S HN 1.197 nan 8.310 nan 0.000 0.469 71 S N 4.939 120.594 115.700 -0.075 0.000 2.428 71 S HA -0.229 4.241 4.470 -0.000 0.000 0.240 71 S C 1.817 176.366 174.600 -0.084 0.000 1.036 71 S CA 1.239 59.385 58.200 -0.090 0.000 1.009 71 S CB -0.489 62.679 63.200 -0.054 0.000 0.803 71 S HN 0.731 nan 8.310 nan 0.000 0.486 72 R N 0.933 121.399 120.500 -0.056 0.000 2.152 72 R HA 0.165 4.504 4.340 -0.000 0.000 0.232 72 R C 2.008 178.275 176.300 -0.055 0.000 1.117 72 R CA 1.136 57.211 56.100 -0.042 0.000 0.981 72 R CB -1.125 29.163 30.300 -0.020 0.000 0.870 72 R HN 0.423 nan 8.270 nan 0.000 0.451 73 V N 0.205 120.075 119.914 -0.074 0.000 3.041 73 V HA -0.073 4.047 4.120 -0.000 0.000 0.260 73 V C 1.497 177.508 176.094 -0.139 0.000 1.105 73 V CA 1.145 63.392 62.300 -0.089 0.000 1.125 73 V CB -0.186 31.587 31.823 -0.084 0.000 0.730 73 V HN 0.267 nan 8.190 nan 0.000 0.479 74 L N -0.883 120.222 121.223 -0.196 0.000 2.607 74 L HA 0.198 4.538 4.340 -0.000 0.000 0.228 74 L C 0.383 177.191 176.870 -0.103 0.000 1.123 74 L CA 0.016 54.682 54.840 -0.290 0.000 0.890 74 L CB 0.300 41.988 42.059 -0.618 0.000 1.103 74 L HN 0.046 nan 8.230 nan 0.000 0.468 75 V N 2.506 122.384 119.914 -0.061 0.000 2.432 75 V HA 0.251 4.371 4.120 -0.000 0.000 0.275 75 V C -1.820 174.269 176.094 -0.007 0.000 1.043 75 V CA -1.662 60.631 62.300 -0.012 0.000 0.925 75 V CB 1.345 33.159 31.823 -0.015 0.000 0.985 75 V HN 0.008 nan 8.190 nan 0.000 0.466 76 P HA 0.133 nan 4.420 nan 0.000 0.266 76 P C 0.837 178.128 177.300 -0.015 0.000 1.195 76 P CA 1.244 64.347 63.100 0.004 0.000 0.768 76 P CB 0.944 32.661 31.700 0.028 0.000 0.838 77 G N 1.884 110.662 108.800 -0.037 0.000 2.284 77 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.230 77 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.230 77 G C 0.292 175.154 174.900 -0.063 0.000 1.021 77 G CA 0.111 45.182 45.100 -0.048 0.000 0.619 77 G HN 0.657 nan 8.290 nan 0.000 0.510 78 T N 2.550 117.072 114.554 -0.054 0.000 2.928 78 T HA 0.481 4.831 4.350 -0.000 0.000 0.305 78 T C 0.617 175.271 174.700 -0.077 0.000 1.035 78 T CA 0.225 62.292 62.100 -0.054 0.000 1.145 78 T CB 1.009 69.851 68.868 -0.043 0.000 0.963 78 T HN 0.350 nan 8.240 nan 0.000 0.545 79 L N 4.326 125.504 121.223 -0.075 0.000 2.275 79 L HA 0.652 4.992 4.340 -0.000 0.000 0.288 79 L C 0.247 177.100 176.870 -0.028 0.000 1.046 79 L CA -0.806 53.975 54.840 -0.098 0.000 0.805 79 L CB 0.953 42.921 42.059 -0.153 0.000 1.193 79 L HN 0.461 nan 8.230 nan 0.000 0.426 80 V N 0.279 120.169 119.914 -0.041 0.000 3.102 80 V HA 0.589 4.709 4.120 -0.000 0.000 0.312 80 V C -0.820 175.210 176.094 -0.107 0.000 1.135 80 V CA -0.885 61.375 62.300 -0.068 0.000 1.022 80 V CB 2.174 33.930 31.823 -0.110 0.000 1.056 80 V HN 0.803 nan 8.190 nan 0.000 0.436 81 N N 1.444 119.951 118.700 -0.321 0.000 2.392 81 N HA 0.537 5.277 4.740 -0.000 0.000 0.283 81 N C -1.484 173.738 175.510 -0.481 0.000 1.003 81 N CA -0.470 52.337 53.050 -0.406 0.000 0.892 81 N CB 1.715 39.833 38.487 -0.616 0.000 1.193 81 N HN 0.841 nan 8.380 nan 0.000 0.487 82 I N 2.266 122.685 120.570 -0.251 0.000 2.389 82 I HA 0.198 4.368 4.170 -0.000 0.000 0.288 82 I C -0.650 175.399 176.117 -0.114 0.000 0.999 82 I CA -0.843 60.346 61.300 -0.185 0.000 1.129 82 I CB 1.592 39.519 38.000 -0.121 0.000 1.288 82 I HN 0.307 nan 8.210 nan 0.000 0.444 83 D N 5.997 126.348 120.400 -0.082 0.000 2.210 83 D HA 0.751 5.391 4.640 -0.000 0.000 0.249 83 D C -0.264 176.032 176.300 -0.006 0.000 1.078 83 D CA 0.122 54.114 54.000 -0.013 0.000 0.875 83 D CB 2.059 42.880 40.800 0.035 0.000 1.175 83 D HN 0.663 nan 8.370 nan 0.000 0.440 84 A N 1.115 123.940 122.820 0.009 0.000 2.536 84 A HA 0.704 5.024 4.320 -0.000 0.000 0.293 84 A C -1.781 175.837 177.584 0.057 0.000 1.119 84 A CA -0.915 51.115 52.037 -0.010 0.000 0.654 84 A CB 0.982 19.921 19.000 -0.102 0.000 1.291 84 A HN 0.426 nan 8.150 nan 0.000 0.439 85 F N -1.265 118.666 119.950 -0.032 0.000 2.576 85 F HA 0.809 5.336 4.527 -0.000 0.000 0.313 85 F C -1.337 174.455 175.800 -0.014 0.000 1.078 85 F CA -1.262 56.704 58.000 -0.058 0.000 0.921 85 F CB 1.412 40.382 39.000 -0.050 0.000 1.232 85 F HN 0.691 nan 8.300 nan 0.000 0.459 86 Y N 3.700 123.950 120.300 -0.084 0.000 2.326 86 Y HA 0.404 4.954 4.550 0.000 0.000 0.331 86 Y C -0.343 175.564 175.900 0.012 0.000 0.962 86 Y CA -1.657 56.350 58.100 -0.155 0.000 1.167 86 Y CB 1.340 39.626 38.460 -0.290 0.000 1.148 86 Y HN 0.726 nan 8.280 nan 0.000 0.463 87 D N 2.668 122.885 120.400 -0.305 0.000 2.427 87 D HA 0.252 4.892 4.640 -0.000 0.000 0.224 87 D C 1.563 177.569 176.300 -0.490 0.000 1.157 87 D CA 0.347 54.199 54.000 -0.247 0.000 0.828 87 D CB 0.122 40.935 40.800 0.021 0.000 0.974 87 D HN 0.913 nan 8.370 nan 0.000 0.498 88 G N 0.142 108.239 108.800 -1.172 0.000 2.267 88 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.257 88 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.257 88 G C 1.107 175.775 174.900 -0.386 0.000 0.998 88 G CA 0.462 45.080 45.100 -0.804 0.000 0.620 88 G HN 0.371 nan 8.290 nan 0.000 0.529 89 E N -0.469 119.551 120.200 -0.300 0.000 2.256 89 E HA 0.325 4.675 4.350 -0.000 0.000 0.198 89 E C 1.035 177.645 176.600 0.016 0.000 0.908 89 E CA 1.162 57.516 56.400 -0.078 0.000 0.915 89 E CB 0.753 30.419 29.700 -0.057 0.000 0.890 89 E HN 0.590 nan 8.360 nan 0.000 0.484 90 S N -0.486 115.213 115.700 -0.002 0.000 2.596 90 S HA 0.529 4.999 4.470 -0.000 0.000 0.270 90 S C -1.284 173.378 174.600 0.104 0.000 1.155 90 S CA -0.730 57.515 58.200 0.075 0.000 0.827 90 S CB 0.801 63.999 63.200 -0.003 0.000 1.130 90 S HN 0.013 nan 8.310 nan 0.000 0.467 91 I N 3.277 123.886 120.570 0.065 0.000 2.365 91 I HA 0.381 4.551 4.170 -0.000 0.000 0.291 91 I C -0.188 175.797 176.117 -0.219 0.000 1.004 91 I CA -0.510 60.767 61.300 -0.039 0.000 1.311 91 I CB 1.049 39.015 38.000 -0.056 0.000 1.401 91 I HN 0.521 nan 8.210 nan 0.000 0.491 92 N N 8.040 126.454 118.700 -0.477 0.000 2.573 92 N HA 0.316 5.056 4.740 -0.000 0.000 0.262 92 N C -2.670 172.604 175.510 -0.392 0.000 1.029 92 N CA -1.192 51.516 53.050 -0.570 0.000 0.882 92 N CB 2.070 39.831 38.487 -1.210 0.000 1.204 92 N HN 0.292 nan 8.380 nan 0.000 0.519 93 P HA 0.091 nan 4.420 nan 0.000 0.280 93 P C 0.715 178.004 177.300 -0.017 0.000 1.244 93 P CA -0.282 62.769 63.100 -0.082 0.000 0.784 93 P CB 1.622 33.283 31.700 -0.064 0.000 0.913 94 V N -1.546 118.382 119.914 0.023 0.000 3.556 94 V HA 0.437 4.557 4.120 -0.000 0.000 0.287 94 V C -0.052 176.071 176.094 0.049 0.000 1.422 94 V CA 0.275 62.614 62.300 0.063 0.000 1.038 94 V CB -0.155 31.736 31.823 0.113 0.000 0.850 94 V HN 0.441 nan 8.190 nan 0.000 0.437 95 D N -0.734 119.683 120.400 0.028 0.000 2.745 95 D HA 0.588 5.227 4.640 -0.000 0.000 0.221 95 D C -1.666 174.619 176.300 -0.024 0.000 1.237 95 D CA -0.140 53.886 54.000 0.044 0.000 0.781 95 D CB 2.556 43.420 40.800 0.107 0.000 1.575 95 D HN 0.288 nan 8.370 nan 0.000 0.482 96 I N 3.046 123.609 120.570 -0.011 0.000 2.775 96 I HA 0.671 4.841 4.170 -0.000 0.000 0.295 96 I C -1.857 174.250 176.117 -0.017 0.000 1.287 96 I CA -0.686 60.532 61.300 -0.137 0.000 1.029 96 I CB 1.433 39.369 38.000 -0.106 0.000 1.282 96 I HN 0.525 nan 8.210 nan 0.000 0.426 97 Y N 2.970 123.260 120.300 -0.016 0.000 2.677 97 Y HA 0.477 5.027 4.550 -0.000 0.000 0.334 97 Y C -1.170 174.727 175.900 -0.005 0.000 1.196 97 Y CA -1.247 56.843 58.100 -0.015 0.000 1.059 97 Y CB 0.502 38.956 38.460 -0.009 0.000 1.315 97 Y HN 0.580 nan 8.280 nan 0.000 0.455 98 E N 1.260 121.596 120.200 0.226 0.000 2.354 98 E HA 0.561 4.911 4.350 -0.000 0.000 0.269 98 E C -1.417 175.325 176.600 0.237 0.000 1.036 98 E CA -0.548 55.940 56.400 0.147 0.000 0.876 98 E CB 1.107 30.856 29.700 0.082 0.000 1.009 98 E HN 0.576 nan 8.360 nan 0.000 0.416 99 V N 4.357 124.381 119.914 0.183 0.000 2.680 99 V HA 0.166 4.286 4.120 -0.000 0.000 0.309 99 V C -0.012 176.195 176.094 0.189 0.000 1.052 99 V CA -0.904 61.529 62.300 0.222 0.000 0.908 99 V CB 1.705 33.689 31.823 0.268 0.000 1.001 99 V HN 0.791 nan 8.190 nan 0.000 0.431 100 N N 2.678 121.475 118.700 0.161 0.000 2.468 100 N HA 0.081 4.821 4.740 -0.000 0.000 0.265 100 N C 1.327 176.966 175.510 0.215 0.000 1.199 100 N CA 0.459 53.589 53.050 0.134 0.000 0.928 100 N CB 1.092 39.632 38.487 0.088 0.000 1.059 100 N HN 0.922 nan 8.380 nan 0.000 0.467 101 G N 2.482 111.386 108.800 0.173 0.000 2.586 101 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.215 101 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.215 101 G C 1.261 176.320 174.900 0.266 0.000 1.128 101 G CA 0.620 45.854 45.100 0.223 0.000 0.774 101 G HN 0.717 nan 8.290 nan 0.000 0.543 102 A N 1.115 124.035 122.820 0.167 0.000 2.067 102 A HA -0.026 4.294 4.320 -0.000 0.000 0.219 102 A C 2.157 179.800 177.584 0.098 0.000 1.158 102 A CA 1.180 53.283 52.037 0.111 0.000 0.661 102 A CB -0.242 18.797 19.000 0.063 0.000 0.801 102 A HN 0.358 nan 8.150 nan 0.000 0.452 103 N N -0.607 118.146 118.700 0.089 0.000 2.459 103 N HA -0.046 4.694 4.740 -0.000 0.000 0.181 103 N C -0.336 175.042 175.510 -0.219 0.000 1.046 103 N CA 0.660 53.653 53.050 -0.095 0.000 0.904 103 N CB -0.229 38.131 38.487 -0.212 0.000 0.964 103 N HN 0.478 nan 8.380 nan 0.000 0.444 104 F N 1.791 121.742 119.950 0.002 0.000 2.833 104 F HA 0.090 4.617 4.527 -0.000 0.000 0.327 104 F C 1.293 177.091 175.800 -0.002 0.000 1.184 104 F CA -0.463 57.535 58.000 -0.002 0.000 1.328 104 F CB -0.869 38.128 39.000 -0.005 0.000 1.440 104 F HN -0.191 nan 8.300 nan 0.000 0.569 105 T N -3.207 111.382 114.554 0.058 0.000 2.849 105 T HA 0.153 4.503 4.350 -0.000 0.000 0.284 105 T C 1.264 175.984 174.700 0.033 0.000 1.004 105 T CA -0.775 61.352 62.100 0.045 0.000 1.021 105 T CB 1.256 70.133 68.868 0.014 0.000 1.013 105 T HN 0.303 nan 8.240 nan 0.000 0.527 106 M N 0.248 119.866 119.600 0.030 0.000 2.296 106 M HA 0.039 4.519 4.480 -0.000 0.000 0.265 106 M C 2.171 178.475 176.300 0.006 0.000 1.064 106 M CA 1.426 56.739 55.300 0.022 0.000 1.109 106 M CB -0.901 31.711 32.600 0.019 0.000 1.396 106 M HN 0.935 nan 8.290 nan 0.000 0.430 107 E N -0.364 119.836 120.200 0.000 0.000 2.017 107 E HA -0.234 4.116 4.350 -0.000 0.000 0.193 107 E C 1.613 178.201 176.600 -0.020 0.000 0.997 107 E CA 1.482 57.877 56.400 -0.009 0.000 0.804 107 E CB -0.098 29.597 29.700 -0.009 0.000 0.757 107 E HN 0.514 nan 8.360 nan 0.000 0.448 108 N N 0.913 119.592 118.700 -0.034 0.000 2.149 108 N HA -0.162 4.578 4.740 -0.000 0.000 0.188 108 N C 1.905 177.382 175.510 -0.055 0.000 1.019 108 N CA 1.034 54.048 53.050 -0.059 0.000 0.857 108 N CB -0.253 38.172 38.487 -0.104 0.000 0.997 108 N HN 0.291 nan 8.380 nan 0.000 0.426 109 I N 1.648 122.198 120.570 -0.035 0.000 2.208 109 I HA -0.216 3.954 4.170 -0.000 0.000 0.245 109 I C 2.192 178.299 176.117 -0.016 0.000 1.097 109 I CA 1.238 62.529 61.300 -0.015 0.000 1.363 109 I CB -1.058 36.952 38.000 0.017 0.000 1.051 109 I HN 0.199 nan 8.210 nan 0.000 0.413 110 Q N 0.063 119.855 119.800 -0.014 0.000 2.119 110 Q HA -0.157 4.183 4.340 -0.000 0.000 0.201 110 Q C 2.331 178.318 176.000 -0.021 0.000 0.972 110 Q CA 1.027 56.821 55.803 -0.014 0.000 0.847 110 Q CB -0.609 28.123 28.738 -0.010 0.000 0.903 110 Q HN 0.404 nan 8.270 nan 0.000 0.433 111 L N 0.772 121.980 121.223 -0.025 0.000 2.012 111 L HA -0.151 4.189 4.340 -0.000 0.000 0.210 111 L C 2.121 178.972 176.870 -0.032 0.000 1.073 111 L CA 1.455 56.279 54.840 -0.028 0.000 0.748 111 L CB -0.544 41.495 42.059 -0.032 0.000 0.891 111 L HN 0.106 nan 8.230 nan 0.000 0.431 112 I N -0.376 120.173 120.570 -0.037 0.000 2.127 112 I HA -0.318 3.852 4.170 -0.000 0.000 0.241 112 I C 2.391 178.488 176.117 -0.034 0.000 1.075 112 I CA 1.858 63.136 61.300 -0.036 0.000 1.334 112 I CB -0.649 37.328 38.000 -0.039 0.000 1.040 112 I HN 0.441 nan 8.210 nan 0.000 0.405 113 D N 0.846 121.227 120.400 -0.031 0.000 2.104 113 D HA -0.279 4.361 4.640 -0.000 0.000 0.194 113 D C 2.022 178.300 176.300 -0.037 0.000 0.994 113 D CA 1.761 55.741 54.000 -0.034 0.000 0.830 113 D CB 0.006 40.790 40.800 -0.027 0.000 0.959 113 D HN 0.408 nan 8.370 nan 0.000 0.452 114 E N -0.576 119.604 120.200 -0.032 0.000 2.077 114 E HA -0.161 4.189 4.350 -0.000 0.000 0.193 114 E C 2.501 179.076 176.600 -0.042 0.000 0.989 114 E CA 0.882 57.261 56.400 -0.033 0.000 0.800 114 E CB 0.001 29.686 29.700 -0.026 0.000 0.746 114 E HN 0.321 nan 8.360 nan 0.000 0.452 115 M N 0.490 120.066 119.600 -0.040 0.000 2.117 115 M HA -0.135 4.345 4.480 -0.000 0.000 0.262 115 M C 1.863 178.133 176.300 -0.050 0.000 1.065 115 M CA 0.963 56.237 55.300 -0.044 0.000 1.114 115 M CB -0.341 32.239 32.600 -0.034 0.000 1.361 115 M HN 0.068 nan 8.290 nan 0.000 0.408 116 N N 0.863 119.534 118.700 -0.048 0.000 2.348 116 N HA -0.103 4.637 4.740 -0.000 0.000 0.185 116 N C 0.684 176.152 175.510 -0.069 0.000 1.019 116 N CA 0.941 53.956 53.050 -0.058 0.000 0.880 116 N CB -0.393 38.051 38.487 -0.070 0.000 0.965 116 N HN 0.422 nan 8.380 nan 0.000 0.437 117 N N -0.444 118.217 118.700 -0.065 0.000 2.273 117 N HA 0.100 4.840 4.740 -0.000 0.000 0.231 117 N C 0.453 175.919 175.510 -0.074 0.000 1.134 117 N CA 0.108 53.119 53.050 -0.066 0.000 0.856 117 N CB 0.762 39.216 38.487 -0.055 0.000 1.068 117 N HN 0.250 nan 8.380 nan 0.000 0.510 118 S N -1.402 114.243 115.700 -0.093 0.000 3.050 118 S HA 0.166 4.636 4.470 -0.000 0.000 0.261 118 S C 0.356 174.833 174.600 -0.205 0.000 1.057 118 S CA -0.285 57.834 58.200 -0.135 0.000 1.012 118 S CB 0.681 63.810 63.200 -0.117 0.000 0.919 118 S HN -0.103 nan 8.310 nan 0.000 0.429 119 I N 3.785 124.257 120.570 -0.163 0.000 2.826 119 I HA 0.329 4.499 4.170 -0.000 0.000 0.295 119 I C 1.834 177.848 176.117 -0.173 0.000 1.213 119 I CA 2.118 63.312 61.300 -0.177 0.000 1.436 119 I CB -1.117 36.827 38.000 -0.094 0.000 1.348 119 I HN 0.877 nan 8.210 nan 0.000 0.570 120 G N 5.625 114.294 108.800 -0.218 0.000 2.162 120 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.260 120 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.260 120 G C 0.767 175.583 174.900 -0.141 0.000 0.976 120 G CA 0.189 45.208 45.100 -0.135 0.000 0.655 120 G HN 0.667 nan 8.290 nan 0.000 0.533 121 K N -0.345 119.901 120.400 -0.258 0.000 2.498 121 K HA 0.361 4.681 4.320 -0.000 0.000 0.207 121 K C 0.310 176.857 176.600 -0.088 0.000 1.033 121 K CA -0.514 55.680 56.287 -0.156 0.000 1.138 121 K CB 0.248 32.666 32.500 -0.137 0.000 0.860 121 K HN 0.403 nan 8.250 nan 0.000 0.490 122 F N 2.405 122.359 119.950 0.006 0.000 2.471 122 F HA -0.010 4.517 4.527 -0.000 0.000 0.353 122 F C 1.283 177.086 175.800 0.005 0.000 1.113 122 F CA 0.079 58.082 58.000 0.004 0.000 1.262 122 F CB 0.243 39.245 39.000 0.004 0.000 1.146 122 F HN 0.320 nan 8.300 nan 0.000 0.578 123 N N 0.000 118.837 118.700 0.228 0.000 1.763 123 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 123 N CA 0.000 53.119 53.050 0.115 0.000 0.885 123 N CB 0.000 38.541 38.487 0.090 0.000 1.341 123 N HN 0.000 nan 8.380 nan 0.000 0.667