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 2ckz_1_B DATA FIRST_RESID 1 DATA SEQUENCE MFILSKIADL VRIPPDQFHR DTISAITHQL NNKFANKIIP NVGLCITIYD DATA SEQUENCE LLTVEEGQLK PGDGSSYINV TFRAVVFKPF LGEIVTGWIS KCTAEGIKVS DATA SEQUENCE LLGIFDDIFI PQNMLFEGCY YTPEESAWIW PMDXXTKLYF DVNEKIRFRI DATA SEQUENCE EREVFVDVXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXK PPAYALLGSC DATA SEQUENCE QTDGMGLVSW WEH 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.241 176.300 -0.098 0.000 1.140 1 M CA 0.000 55.335 55.300 0.058 0.000 0.988 1 M CB 0.000 32.653 32.600 0.089 0.000 1.302 2 F N 2.752 122.753 119.950 0.085 0.000 2.470 2 F HA 0.759 5.286 4.527 0.000 0.000 0.329 2 F C 0.338 176.141 175.800 0.004 0.000 1.072 2 F CA -0.636 57.401 58.000 0.062 0.000 0.989 2 F CB 1.438 40.480 39.000 0.070 0.000 1.193 2 F HN 0.173 nan 8.300 nan 0.000 0.481 3 I N -0.899 119.758 120.570 0.146 0.000 3.467 3 I HA 0.679 4.849 4.170 0.000 0.000 0.314 3 I C -1.918 174.201 176.117 0.004 0.000 1.177 3 I CA -1.160 60.163 61.300 0.038 0.000 0.943 3 I CB 2.481 40.478 38.000 -0.005 0.000 1.338 3 I HN 0.357 nan 8.210 nan 0.000 0.482 4 L N 1.149 122.345 121.223 -0.045 0.000 2.354 4 L HA 0.604 4.944 4.340 0.000 0.000 0.269 4 L C -0.698 176.143 176.870 -0.048 0.000 1.005 4 L CA -0.571 54.236 54.840 -0.055 0.000 0.819 4 L CB 2.118 44.117 42.059 -0.100 0.000 1.311 4 L HN 0.627 nan 8.230 nan 0.000 0.423 5 S N 1.387 117.055 115.700 -0.053 0.000 2.659 5 S HA 0.292 4.762 4.470 0.000 0.000 0.312 5 S C -0.611 173.891 174.600 -0.163 0.000 1.114 5 S CA -0.679 57.463 58.200 -0.097 0.000 1.063 5 S CB 1.621 64.761 63.200 -0.099 0.000 0.996 5 S HN 0.419 nan 8.310 nan 0.000 0.478 6 K N 4.058 124.363 120.400 -0.159 0.000 2.378 6 K HA 0.399 4.719 4.320 0.000 0.000 0.288 6 K C -0.893 175.517 176.600 -0.317 0.000 1.057 6 K CA 0.206 56.367 56.287 -0.209 0.000 0.971 6 K CB 0.119 32.541 32.500 -0.130 0.000 0.975 6 K HN 0.560 nan 8.250 nan 0.000 0.475 7 I N 2.559 122.782 120.570 -0.577 0.000 2.934 7 I HA 0.516 4.686 4.170 0.000 0.000 0.306 7 I C -0.756 174.963 176.117 -0.663 0.000 1.110 7 I CA -1.194 59.698 61.300 -0.680 0.000 1.019 7 I CB 2.282 39.697 38.000 -0.976 0.000 1.227 7 I HN 0.644 nan 8.210 nan 0.000 0.434 8 A N 2.518 125.144 122.820 -0.324 0.000 2.401 8 A HA 0.843 5.163 4.320 0.000 0.000 0.310 8 A C -1.470 176.153 177.584 0.066 0.000 1.075 8 A CA -0.274 51.707 52.037 -0.092 0.000 0.746 8 A CB 1.859 20.835 19.000 -0.041 0.000 1.277 8 A HN 0.698 nan 8.150 nan 0.000 0.425 9 D N -0.165 120.353 120.400 0.197 0.000 2.742 9 D HA 0.374 5.014 4.640 0.000 0.000 0.262 9 D C -1.969 174.459 176.300 0.214 0.000 1.240 9 D CA -0.399 53.749 54.000 0.248 0.000 0.752 9 D CB 1.243 42.289 40.800 0.410 0.000 1.290 9 D HN 0.546 nan 8.370 nan 0.000 0.420 10 L N 1.683 123.019 121.223 0.188 0.000 2.289 10 L HA 0.718 5.058 4.340 0.000 0.000 0.285 10 L C -1.141 175.811 176.870 0.137 0.000 1.049 10 L CA -0.261 54.679 54.840 0.166 0.000 0.804 10 L CB 1.345 43.515 42.059 0.184 0.000 1.195 10 L HN 0.255 nan 8.230 nan 0.000 0.428 11 V N 5.055 125.021 119.914 0.087 0.000 2.815 11 V HA 0.612 4.732 4.120 0.000 0.000 0.314 11 V C -0.353 175.662 176.094 -0.131 0.000 1.064 11 V CA -0.873 61.431 62.300 0.006 0.000 0.952 11 V CB 1.861 33.688 31.823 0.007 0.000 1.020 11 V HN 0.800 nan 8.190 nan 0.000 0.439 12 R N 3.093 123.454 120.500 -0.232 0.000 2.388 12 R HA 0.598 4.938 4.340 0.000 0.000 0.314 12 R C -1.512 174.655 176.300 -0.222 0.000 0.959 12 R CA -0.476 55.330 56.100 -0.490 0.000 0.851 12 R CB 0.922 30.798 30.300 -0.707 0.000 1.168 12 R HN 0.742 nan 8.270 nan 0.000 0.472 13 I N 6.892 127.398 120.570 -0.107 0.000 2.315 13 I HA 0.334 4.504 4.170 0.000 0.000 0.291 13 I C -2.073 174.054 176.117 0.017 0.000 1.006 13 I CA -2.583 58.734 61.300 0.028 0.000 1.265 13 I CB 1.946 40.047 38.000 0.167 0.000 1.387 13 I HN 0.404 nan 8.210 nan 0.000 0.475 14 P HA 0.121 nan 4.420 nan 0.000 0.274 14 P C -1.912 174.938 177.300 -0.750 0.000 1.231 14 P CA -1.286 61.643 63.100 -0.285 0.000 0.790 14 P CB 0.223 31.816 31.700 -0.179 0.000 0.951 15 P HA -0.203 nan 4.420 nan 0.000 0.220 15 P C 0.377 177.296 177.300 -0.636 0.000 1.148 15 P CA 1.525 63.792 63.100 -1.389 0.000 0.803 15 P CB 0.010 31.364 31.700 -0.578 0.000 0.782 16 D N -0.075 120.122 120.400 -0.338 0.000 2.384 16 D HA -0.110 4.530 4.640 0.000 0.000 0.222 16 D C 1.466 177.789 176.300 0.038 0.000 0.976 16 D CA 0.930 54.869 54.000 -0.102 0.000 0.915 16 D CB 0.009 40.761 40.800 -0.080 0.000 0.896 16 D HN 0.473 nan 8.370 nan 0.000 0.523 17 Q N -1.196 118.535 119.800 -0.115 0.000 2.140 17 Q HA 0.184 4.524 4.340 0.000 0.000 0.227 17 Q C 1.338 177.341 176.000 0.005 0.000 0.798 17 Q CA -0.296 55.430 55.803 -0.129 0.000 0.987 17 Q CB 0.472 29.126 28.738 -0.140 0.000 1.161 17 Q HN 0.263 nan 8.270 nan 0.000 0.480 18 F N 1.405 121.386 119.950 0.052 0.000 2.373 18 F HA -0.198 4.329 4.527 0.000 0.000 0.300 18 F C 2.235 178.063 175.800 0.046 0.000 1.080 18 F CA 0.674 58.698 58.000 0.040 0.000 1.417 18 F CB 0.131 39.171 39.000 0.067 0.000 1.070 18 F HN 0.394 nan 8.300 nan 0.000 0.546 19 H N -0.363 118.801 119.070 0.157 0.000 2.539 19 H HA 0.245 4.801 4.556 0.000 0.000 0.269 19 H C 0.516 175.871 175.328 0.045 0.000 0.980 19 H CA -0.170 55.926 56.048 0.080 0.000 1.152 19 H CB -0.287 29.504 29.762 0.048 0.000 1.407 19 H HN 0.190 nan 8.280 nan 0.000 0.564 20 R N 1.024 121.302 120.500 -0.371 0.000 2.546 20 R HA 0.066 4.407 4.340 0.000 0.000 0.266 20 R C -0.048 176.188 176.300 -0.107 0.000 1.086 20 R CA -0.735 55.195 56.100 -0.283 0.000 1.160 20 R CB 0.731 30.834 30.300 -0.328 0.000 1.138 20 R HN 0.088 nan 8.270 nan 0.000 0.567 21 D N 1.302 121.654 120.400 -0.081 0.000 2.376 21 D HA -0.075 4.565 4.640 0.000 0.000 0.278 21 D C 0.557 176.835 176.300 -0.037 0.000 1.384 21 D CA 0.656 54.630 54.000 -0.045 0.000 1.033 21 D CB 0.657 41.433 40.800 -0.040 0.000 1.102 21 D HN 0.417 nan 8.370 nan 0.000 0.530 22 T N 3.987 118.528 114.554 -0.022 0.000 2.635 22 T HA -0.264 4.086 4.350 0.000 0.000 0.265 22 T C 1.988 176.681 174.700 -0.011 0.000 1.058 22 T CA 1.370 63.465 62.100 -0.009 0.000 1.162 22 T CB -0.147 68.714 68.868 -0.011 0.000 0.859 22 T HN 0.535 nan 8.240 nan 0.000 0.449 23 I N 0.746 121.306 120.570 -0.016 0.000 2.315 23 I HA -0.159 4.011 4.170 0.000 0.000 0.248 23 I C 2.670 178.774 176.117 -0.022 0.000 1.117 23 I CA 1.434 62.724 61.300 -0.018 0.000 1.404 23 I CB -0.243 37.746 38.000 -0.017 0.000 1.071 23 I HN 0.367 nan 8.210 nan 0.000 0.419 24 S N 0.987 116.672 115.700 -0.025 0.000 2.402 24 S HA -0.132 4.338 4.470 0.000 0.000 0.229 24 S C 2.197 176.792 174.600 -0.010 0.000 1.021 24 S CA 0.919 59.105 58.200 -0.023 0.000 0.974 24 S CB -0.313 62.867 63.200 -0.033 0.000 0.800 24 S HN 0.388 nan 8.310 nan 0.000 0.484 25 A N 2.054 124.862 122.820 -0.020 0.000 1.877 25 A HA 0.093 4.413 4.320 0.000 0.000 0.216 25 A C 2.222 179.828 177.584 0.037 0.000 1.186 25 A CA 1.422 53.454 52.037 -0.008 0.000 0.620 25 A CB -0.896 18.090 19.000 -0.024 0.000 0.822 25 A HN 0.590 nan 8.150 nan 0.000 0.443 26 I N -0.295 120.278 120.570 0.006 0.000 2.069 26 I HA -0.303 3.867 4.170 0.000 0.000 0.237 26 I C 2.664 178.754 176.117 -0.045 0.000 1.053 26 I CA 2.048 63.338 61.300 -0.017 0.000 1.311 26 I CB -0.902 37.078 38.000 -0.033 0.000 1.030 26 I HN 0.302 nan 8.210 nan 0.000 0.398 27 T N -0.932 113.587 114.554 -0.057 0.000 2.680 27 T HA -0.353 3.997 4.350 0.000 0.000 0.268 27 T C 1.753 176.431 174.700 -0.036 0.000 1.033 27 T CA 2.240 64.289 62.100 -0.085 0.000 1.152 27 T CB -0.685 68.151 68.868 -0.052 0.000 0.859 27 T HN 0.489 nan 8.240 nan 0.000 0.452 28 H N 1.324 120.354 119.070 -0.066 0.000 2.267 28 H HA -0.090 4.466 4.556 0.000 0.000 0.297 28 H C 2.461 177.766 175.328 -0.040 0.000 1.080 28 H CA 1.846 57.867 56.048 -0.046 0.000 1.278 28 H CB -0.246 29.491 29.762 -0.043 0.000 1.365 28 H HN 0.155 nan 8.280 nan 0.000 0.489 29 Q N 0.169 119.968 119.800 -0.003 0.000 2.197 29 Q HA -0.141 4.199 4.340 0.000 0.000 0.207 29 Q C 2.668 178.629 176.000 -0.066 0.000 0.984 29 Q CA 1.388 57.157 55.803 -0.057 0.000 0.869 29 Q CB -0.228 28.509 28.738 -0.002 0.000 0.906 29 Q HN 0.570 nan 8.270 nan 0.000 0.426 30 L N 0.419 121.592 121.223 -0.084 0.000 2.023 30 L HA -0.142 4.198 4.340 0.000 0.000 0.205 30 L C 2.113 179.040 176.870 0.095 0.000 1.073 30 L CA 0.839 55.664 54.840 -0.025 0.000 0.745 30 L CB -0.612 41.203 42.059 -0.407 0.000 0.900 30 L HN 0.211 nan 8.230 nan 0.000 0.435 31 N N 0.544 119.225 118.700 -0.032 0.000 2.137 31 N HA -0.218 4.522 4.740 0.000 0.000 0.190 31 N C 1.605 177.090 175.510 -0.042 0.000 1.017 31 N CA 1.436 54.483 53.050 -0.005 0.000 0.859 31 N CB -0.451 38.003 38.487 -0.054 0.000 1.002 31 N HN 0.292 nan 8.380 nan 0.000 0.428 32 N N 0.978 119.583 118.700 -0.158 0.000 2.094 32 N HA -0.150 4.591 4.740 0.000 0.000 0.191 32 N C 1.594 177.037 175.510 -0.112 0.000 1.023 32 N CA 1.182 54.122 53.050 -0.182 0.000 0.857 32 N CB -0.056 38.280 38.487 -0.252 0.000 1.013 32 N HN 0.329 nan 8.380 nan 0.000 0.426 33 K N -1.765 118.578 120.400 -0.095 0.000 2.284 33 K HA 0.071 4.391 4.320 0.000 0.000 0.198 33 K C 0.647 176.981 176.600 -0.443 0.000 1.048 33 K CA 0.641 56.767 56.287 -0.268 0.000 0.987 33 K CB 0.170 32.461 32.500 -0.348 0.000 0.800 33 K HN 0.106 nan 8.250 nan 0.000 0.486 34 F N 0.536 120.487 119.950 0.002 0.000 2.667 34 F HA 0.377 4.904 4.527 0.000 0.000 0.288 34 F C 0.708 176.535 175.800 0.045 0.000 1.086 34 F CA -0.422 57.606 58.000 0.046 0.000 1.297 34 F CB -0.213 38.843 39.000 0.094 0.000 1.059 34 F HN -0.167 nan 8.300 nan 0.000 0.624 35 A N 1.634 124.572 122.820 0.196 0.000 2.583 35 A HA -0.000 4.320 4.320 0.000 0.000 0.249 35 A C 0.882 178.531 177.584 0.109 0.000 1.035 35 A CA 0.707 52.823 52.037 0.130 0.000 0.777 35 A CB -0.999 18.041 19.000 0.068 0.000 0.942 35 A HN 0.638 nan 8.150 nan 0.000 0.516 36 N N 0.356 119.133 118.700 0.129 0.000 2.714 36 N HA -0.182 4.558 4.740 0.000 0.000 0.252 36 N C -0.574 175.004 175.510 0.114 0.000 1.014 36 N CA 2.006 55.129 53.050 0.121 0.000 0.735 36 N CB -1.077 37.462 38.487 0.087 0.000 0.924 36 N HN 0.808 nan 8.380 nan 0.000 0.540 37 K N 0.195 120.677 120.400 0.135 0.000 2.508 37 K HA 0.460 4.780 4.320 0.000 0.000 0.260 37 K C -0.240 176.447 176.600 0.144 0.000 0.949 37 K CA -0.909 55.444 56.287 0.108 0.000 0.834 37 K CB 1.547 34.072 32.500 0.042 0.000 1.365 37 K HN 0.090 nan 8.250 nan 0.000 0.437 38 I N 2.872 123.519 120.570 0.128 0.000 2.474 38 I HA 0.194 4.364 4.170 0.000 0.000 0.287 38 I C 0.008 176.203 176.117 0.130 0.000 1.048 38 I CA -0.367 61.011 61.300 0.131 0.000 1.383 38 I CB 0.630 38.724 38.000 0.157 0.000 1.412 38 I HN 0.329 nan 8.210 nan 0.000 0.531 39 I N 8.303 128.947 120.570 0.122 0.000 2.306 39 I HA 0.250 4.420 4.170 0.000 0.000 0.288 39 I C -2.191 173.993 176.117 0.111 0.000 1.036 39 I CA -1.980 59.410 61.300 0.150 0.000 1.221 39 I CB 0.755 38.844 38.000 0.149 0.000 1.385 39 I HN 0.213 nan 8.210 nan 0.000 0.472 40 P HA -0.121 nan 4.420 nan 0.000 0.255 40 P C -0.054 177.276 177.300 0.051 0.000 1.151 40 P CA 0.785 63.959 63.100 0.124 0.000 0.767 40 P CB 0.056 31.806 31.700 0.084 0.000 0.736 41 N N 0.544 119.291 118.700 0.078 0.000 2.828 41 N HA -0.142 4.598 4.740 0.000 0.000 0.248 41 N C 0.430 175.594 175.510 -0.576 0.000 1.044 41 N CA 1.115 53.829 53.050 -0.560 0.000 0.851 41 N CB -1.531 36.724 38.487 -0.386 0.000 1.136 41 N HN 0.217 nan 8.380 nan 0.000 0.572 42 V N -2.207 117.681 119.914 -0.043 0.000 3.671 42 V HA 0.744 4.864 4.120 0.000 0.000 0.202 42 V C 1.414 177.508 176.094 -0.000 0.000 1.188 42 V CA 1.131 63.410 62.300 -0.035 0.000 1.325 42 V CB 0.582 32.372 31.823 -0.055 0.000 1.470 42 V HN 0.519 nan 8.190 nan 0.000 0.520 43 G N -0.236 108.428 108.800 -0.227 0.000 2.356 43 G HA2 0.395 4.355 3.960 0.000 0.000 0.281 43 G HA3 0.395 4.355 3.960 0.000 0.000 0.281 43 G C -2.327 172.319 174.900 -0.423 0.000 1.246 43 G CA -0.254 44.361 45.100 -0.808 0.000 0.889 43 G HN 0.267 nan 8.290 nan 0.000 0.486 44 L N 1.532 122.587 121.223 -0.279 0.000 2.283 44 L HA 0.638 4.978 4.340 0.000 0.000 0.287 44 L C 0.562 177.522 176.870 0.149 0.000 1.073 44 L CA -1.121 53.776 54.840 0.094 0.000 0.822 44 L CB 0.211 42.480 42.059 0.351 0.000 1.186 44 L HN 0.754 nan 8.230 nan 0.000 0.436 45 C N 6.375 125.773 119.300 0.165 0.000 2.482 45 C HA 0.325 4.785 4.460 0.000 0.000 0.378 45 C C 1.657 176.774 174.990 0.212 0.000 1.284 45 C CA -0.518 58.618 59.018 0.197 0.000 1.826 45 C CB -0.944 26.953 27.740 0.263 0.000 2.473 45 C HN 0.951 nan 8.230 nan 0.000 0.562 46 I N 3.654 124.354 120.570 0.217 0.000 2.867 46 I HA 0.145 4.315 4.170 0.000 0.000 0.265 46 I C 1.303 177.514 176.117 0.158 0.000 1.162 46 I CA 0.954 62.373 61.300 0.198 0.000 1.471 46 I CB -0.057 38.087 38.000 0.240 0.000 1.123 46 I HN 0.865 nan 8.210 nan 0.000 0.440 47 T N -0.833 113.818 114.554 0.161 0.000 2.631 47 T HA 0.263 4.613 4.350 0.000 0.000 0.294 47 T C -1.821 172.960 174.700 0.135 0.000 1.881 47 T CA -0.708 61.469 62.100 0.128 0.000 0.964 47 T CB 0.137 69.065 68.868 0.100 0.000 1.962 47 T HN -0.170 nan 8.240 nan 0.000 0.496 48 I N 3.253 123.876 120.570 0.088 0.000 2.371 48 I HA 0.353 4.523 4.170 0.000 0.000 0.290 48 I C 0.859 177.065 176.117 0.147 0.000 1.028 48 I CA -0.293 61.066 61.300 0.098 0.000 1.345 48 I CB 0.855 38.822 38.000 -0.055 0.000 1.407 48 I HN 0.689 nan 8.210 nan 0.000 0.501 49 Y N 5.055 125.398 120.300 0.072 0.000 2.286 49 Y HA -0.003 4.547 4.550 0.000 0.000 0.293 49 Y C 0.177 176.103 175.900 0.044 0.000 1.124 49 Y CA 0.867 58.997 58.100 0.051 0.000 1.178 49 Y CB 0.186 38.678 38.460 0.053 0.000 1.010 49 Y HN 0.792 nan 8.280 nan 0.000 0.536 50 D N -2.227 118.204 120.400 0.052 0.000 2.798 50 D HA 0.248 4.888 4.640 0.000 0.000 0.265 50 D C -1.805 174.544 176.300 0.083 0.000 1.223 50 D CA -0.553 53.428 54.000 -0.033 0.000 0.743 50 D CB 0.349 41.070 40.800 -0.132 0.000 1.276 50 D HN -0.014 nan 8.370 nan 0.000 0.421 51 L N 0.412 121.662 121.223 0.045 0.000 2.334 51 L HA 0.515 4.855 4.340 0.000 0.000 0.275 51 L C 0.526 177.440 176.870 0.073 0.000 1.036 51 L CA -0.880 54.016 54.840 0.092 0.000 0.807 51 L CB 1.460 43.542 42.059 0.038 0.000 1.231 51 L HN 0.458 nan 8.230 nan 0.000 0.438 52 L N 0.546 121.824 121.223 0.092 0.000 2.515 52 L HA 0.215 4.555 4.340 0.000 0.000 0.202 52 L C 0.459 177.354 176.870 0.042 0.000 1.056 52 L CA 0.418 55.291 54.840 0.054 0.000 0.847 52 L CB 0.609 42.695 42.059 0.044 0.000 1.131 52 L HN 0.739 nan 8.230 nan 0.000 0.484 53 T N -1.571 113.015 114.554 0.054 0.000 2.933 53 T HA 0.693 5.043 4.350 0.000 0.000 0.305 53 T C -0.863 173.868 174.700 0.052 0.000 1.092 53 T CA -0.602 61.523 62.100 0.042 0.000 1.008 53 T CB 2.457 71.344 68.868 0.031 0.000 1.102 53 T HN -0.207 nan 8.240 nan 0.000 0.469 54 V N 2.367 122.304 119.914 0.037 0.000 2.709 54 V HA 0.513 4.633 4.120 0.000 0.000 0.308 54 V C 0.011 176.122 176.094 0.028 0.000 1.062 54 V CA -0.888 61.435 62.300 0.037 0.000 0.901 54 V CB 1.805 33.644 31.823 0.026 0.000 1.003 54 V HN 1.019 nan 8.190 nan 0.000 0.425 55 E N 1.587 121.807 120.200 0.033 0.000 3.099 55 E HA 0.410 4.760 4.350 0.000 0.000 0.259 55 E C -0.486 176.125 176.600 0.018 0.000 1.274 55 E CA -0.747 55.669 56.400 0.026 0.000 1.111 55 E CB 1.243 30.963 29.700 0.034 0.000 1.327 55 E HN 0.743 nan 8.360 nan 0.000 0.652 56 E N -0.272 119.937 120.200 0.014 0.000 2.301 56 E HA 0.251 4.602 4.350 0.000 0.000 0.275 56 E C -0.616 175.991 176.600 0.012 0.000 1.030 56 E CA -0.473 55.929 56.400 0.003 0.000 0.852 56 E CB 1.004 30.702 29.700 -0.003 0.000 1.060 56 E HN 0.549 nan 8.360 nan 0.000 0.401 57 G N 3.642 112.438 108.800 -0.006 0.000 2.372 57 G HA2 0.043 4.003 3.960 0.000 0.000 0.286 57 G HA3 0.043 4.003 3.960 0.000 0.000 0.286 57 G C -0.445 174.470 174.900 0.024 0.000 1.153 57 G CA -0.360 44.747 45.100 0.011 0.000 0.985 57 G HN 0.543 nan 8.290 nan 0.000 0.429 58 Q N 2.303 122.145 119.800 0.070 0.000 2.279 58 Q HA 0.513 4.853 4.340 0.000 0.000 0.256 58 Q C -0.830 175.230 176.000 0.101 0.000 0.937 58 Q CA -0.866 54.972 55.803 0.058 0.000 0.933 58 Q CB 1.601 30.362 28.738 0.040 0.000 1.189 58 Q HN 0.254 nan 8.270 nan 0.000 0.417 59 L N 2.395 123.662 121.223 0.073 0.000 2.399 59 L HA 0.373 4.713 4.340 0.000 0.000 0.266 59 L C 0.283 177.186 176.870 0.055 0.000 1.114 59 L CA -0.191 54.718 54.840 0.114 0.000 0.804 59 L CB 0.868 42.984 42.059 0.096 0.000 1.146 59 L HN 0.568 nan 8.230 nan 0.000 0.451 60 K N 2.842 123.285 120.400 0.071 0.000 2.110 60 K HA 0.365 4.685 4.320 0.000 0.000 0.263 60 K C -1.690 174.927 176.600 0.028 0.000 0.975 60 K CA -1.669 54.610 56.287 -0.014 0.000 0.895 60 K CB 1.325 33.790 32.500 -0.057 0.000 1.060 60 K HN 0.327 nan 8.250 nan 0.000 0.448 61 P HA -0.028 nan 4.420 nan 0.000 0.242 61 P C 0.708 178.023 177.300 0.024 0.000 1.197 61 P CA 0.604 63.714 63.100 0.016 0.000 0.765 61 P CB 0.421 32.122 31.700 0.003 0.000 0.936 62 G N 0.047 108.864 108.800 0.029 0.000 2.784 62 G HA2 0.052 4.012 3.960 0.000 0.000 0.208 62 G HA3 0.052 4.012 3.960 0.000 0.000 0.208 62 G C -0.088 174.843 174.900 0.052 0.000 1.120 62 G CA 0.027 45.147 45.100 0.034 0.000 0.774 62 G HN 0.382 nan 8.290 nan 0.000 0.528 63 D N -0.855 119.593 120.400 0.079 0.000 2.990 63 D HA 0.235 4.875 4.640 0.000 0.000 0.227 63 D C 0.888 177.266 176.300 0.131 0.000 1.249 63 D CA -0.433 53.621 54.000 0.091 0.000 0.891 63 D CB 1.070 41.929 40.800 0.098 0.000 1.647 63 D HN -0.009 nan 8.370 nan 0.000 0.530 64 G N 1.309 110.177 108.800 0.114 0.000 2.657 64 G HA2 -0.064 3.896 3.960 0.000 0.000 0.210 64 G HA3 -0.064 3.896 3.960 0.000 0.000 0.210 64 G C 0.631 175.713 174.900 0.303 0.000 1.145 64 G CA 0.615 45.824 45.100 0.182 0.000 0.776 64 G HN 0.653 nan 8.290 nan 0.000 0.540 65 S N 0.204 116.054 115.700 0.251 0.000 2.523 65 S HA 0.506 4.976 4.470 0.000 0.000 0.275 65 S C 0.355 175.232 174.600 0.463 0.000 1.281 65 S CA -0.099 58.289 58.200 0.313 0.000 1.050 65 S CB 1.568 64.830 63.200 0.104 0.000 0.937 65 S HN 0.481 nan 8.310 nan 0.000 0.492 66 S N 3.226 119.243 115.700 0.528 0.000 2.562 66 S HA 0.513 4.983 4.470 0.000 0.000 0.275 66 S C -1.025 173.730 174.600 0.259 0.000 1.281 66 S CA -0.639 57.754 58.200 0.321 0.000 1.045 66 S CB -0.052 63.177 63.200 0.047 0.000 0.962 66 S HN 0.665 nan 8.310 nan 0.000 0.503 67 Y N 1.469 121.817 120.300 0.080 0.000 2.361 67 Y HA 0.654 5.204 4.550 0.000 0.000 0.332 67 Y C 0.166 176.097 175.900 0.051 0.000 1.101 67 Y CA -1.317 56.825 58.100 0.069 0.000 1.137 67 Y CB 1.279 39.775 38.460 0.059 0.000 1.207 67 Y HN 0.606 nan 8.280 nan 0.000 0.463 68 I N 3.138 123.799 120.570 0.150 0.000 2.569 68 I HA 0.290 4.460 4.170 0.000 0.000 0.290 68 I C -0.817 175.363 176.117 0.106 0.000 1.088 68 I CA -0.957 60.405 61.300 0.103 0.000 1.047 68 I CB 1.765 39.800 38.000 0.059 0.000 1.237 68 I HN 0.505 nan 8.210 nan 0.000 0.421 69 N N 5.049 123.808 118.700 0.097 0.000 2.444 69 N HA 0.462 5.202 4.740 0.000 0.000 0.271 69 N C -0.923 174.645 175.510 0.097 0.000 1.069 69 N CA -0.106 53.005 53.050 0.100 0.000 0.965 69 N CB 2.213 40.749 38.487 0.082 0.000 1.092 69 N HN 0.224 nan 8.380 nan 0.000 0.476 70 V N 1.573 121.567 119.914 0.133 0.000 2.735 70 V HA 0.440 4.560 4.120 0.000 0.000 0.310 70 V C -0.017 176.212 176.094 0.225 0.000 1.061 70 V CA -0.704 61.694 62.300 0.162 0.000 0.913 70 V CB 2.277 34.195 31.823 0.157 0.000 1.005 70 V HN 0.532 nan 8.190 nan 0.000 0.428 71 T N 5.468 120.128 114.554 0.176 0.000 2.786 71 T HA 0.773 5.123 4.350 0.000 0.000 0.283 71 T C -0.686 174.112 174.700 0.163 0.000 0.992 71 T CA -0.197 61.955 62.100 0.087 0.000 0.954 71 T CB 0.571 69.451 68.868 0.019 0.000 0.934 71 T HN 0.584 nan 8.240 nan 0.000 0.440 72 F N 0.360 120.284 119.950 -0.043 0.000 2.692 72 F HA 0.854 5.381 4.527 0.000 0.000 0.320 72 F C -0.721 175.053 175.800 -0.043 0.000 1.123 72 F CA -1.769 56.206 58.000 -0.043 0.000 0.961 72 F CB 1.425 40.388 39.000 -0.062 0.000 1.383 72 F HN 0.226 nan 8.300 nan 0.000 0.483 73 R N 0.800 121.401 120.500 0.170 0.000 2.832 73 R HA 0.920 5.260 4.340 0.000 0.000 0.271 73 R C -1.426 175.022 176.300 0.247 0.000 0.996 73 R CA -1.184 54.968 56.100 0.085 0.000 0.977 73 R CB 2.036 32.425 30.300 0.149 0.000 1.168 73 R HN 0.996 nan 8.270 nan 0.000 0.482 74 A N 1.009 123.914 122.820 0.141 0.000 2.520 74 A HA 0.456 4.776 4.320 0.000 0.000 0.298 74 A C -1.040 176.619 177.584 0.126 0.000 1.051 74 A CA -0.722 51.425 52.037 0.182 0.000 0.690 74 A CB 1.641 20.740 19.000 0.165 0.000 1.281 74 A HN 0.403 nan 8.150 nan 0.000 0.402 75 V N 2.407 122.417 119.914 0.160 0.000 2.415 75 V HA 0.315 4.435 4.120 0.000 0.000 0.267 75 V C -0.032 176.182 176.094 0.199 0.000 1.042 75 V CA 0.050 62.439 62.300 0.148 0.000 1.000 75 V CB 0.479 32.398 31.823 0.158 0.000 1.015 75 V HN 0.574 nan 8.190 nan 0.000 0.478 76 V N 5.972 125.991 119.914 0.175 0.000 2.555 76 V HA 0.418 4.538 4.120 0.000 0.000 0.302 76 V C -0.358 175.809 176.094 0.122 0.000 1.038 76 V CA -0.772 61.613 62.300 0.141 0.000 0.887 76 V CB 1.856 33.696 31.823 0.028 0.000 0.991 76 V HN 0.687 nan 8.190 nan 0.000 0.434 77 F N 5.021 124.918 119.950 -0.090 0.000 2.413 77 F HA 0.564 5.091 4.527 0.000 0.000 0.359 77 F C 0.237 175.849 175.800 -0.312 0.000 1.122 77 F CA -0.467 57.307 58.000 -0.376 0.000 1.160 77 F CB 0.261 39.080 39.000 -0.302 0.000 1.146 77 F HN 0.527 nan 8.300 nan 0.000 0.514 78 K N 8.872 128.770 120.400 -0.835 0.000 3.088 78 K HA 0.296 4.616 4.320 0.000 0.000 0.193 78 K C -2.917 173.377 176.600 -0.510 0.000 1.176 78 K CA -1.565 54.331 56.287 -0.652 0.000 0.907 78 K CB 0.649 32.973 32.500 -0.294 0.000 1.139 78 K HN 0.313 nan 8.250 nan 0.000 0.597 79 P HA -0.068 nan 4.420 nan 0.000 0.266 79 P C -0.287 176.880 177.300 -0.221 0.000 1.193 79 P CA 0.063 62.913 63.100 -0.417 0.000 0.770 79 P CB 0.158 31.605 31.700 -0.422 0.000 0.836 80 F N 1.216 121.092 119.950 -0.123 0.000 2.380 80 F HA 0.479 5.006 4.527 0.000 0.000 0.321 80 F C -0.110 175.664 175.800 -0.044 0.000 1.103 80 F CA -1.828 56.130 58.000 -0.071 0.000 1.067 80 F CB -0.139 38.826 39.000 -0.058 0.000 1.265 80 F HN -0.001 nan 8.300 nan 0.000 0.517 81 L N 3.046 124.408 121.223 0.231 0.000 2.530 81 L HA 0.382 4.722 4.340 0.000 0.000 0.273 81 L C 0.916 177.910 176.870 0.206 0.000 1.141 81 L CA 1.289 56.204 54.840 0.124 0.000 0.905 81 L CB 0.024 42.157 42.059 0.124 0.000 1.202 81 L HN 1.061 nan 8.230 nan 0.000 0.473 82 G N 2.360 111.155 108.800 -0.009 0.000 2.316 82 G HA2 -0.213 3.747 3.960 0.000 0.000 0.203 82 G HA3 -0.213 3.747 3.960 0.000 0.000 0.203 82 G C 0.436 175.252 174.900 -0.139 0.000 0.999 82 G CA 0.048 45.174 45.100 0.044 0.000 0.649 82 G HN 0.585 nan 8.290 nan 0.000 0.489 83 E N 0.595 120.320 120.200 -0.793 0.000 2.459 83 E HA 0.284 4.634 4.350 0.000 0.000 0.264 83 E C -0.023 176.325 176.600 -0.421 0.000 1.055 83 E CA 0.045 55.846 56.400 -0.998 0.000 0.957 83 E CB 0.139 28.834 29.700 -1.675 0.000 0.952 83 E HN 0.358 nan 8.360 nan 0.000 0.448 84 I N 4.685 125.074 120.570 -0.301 0.000 2.359 84 I HA 0.176 4.346 4.170 0.000 0.000 0.284 84 I C -0.637 175.249 176.117 -0.384 0.000 1.018 84 I CA -0.721 60.403 61.300 -0.294 0.000 1.173 84 I CB 1.298 39.178 38.000 -0.200 0.000 1.326 84 I HN 0.251 nan 8.210 nan 0.000 0.462 85 V N 5.025 124.556 119.914 -0.639 0.000 2.612 85 V HA 0.479 4.599 4.120 0.000 0.000 0.301 85 V C 0.230 175.732 176.094 -0.986 0.000 1.046 85 V CA -0.380 61.483 62.300 -0.728 0.000 0.946 85 V CB 2.118 33.559 31.823 -0.637 0.000 1.003 85 V HN 0.693 nan 8.190 nan 0.000 0.459 86 T N 2.199 116.436 114.554 -0.529 0.000 2.807 86 T HA 0.810 5.160 4.350 0.000 0.000 0.279 86 T C 0.183 174.720 174.700 -0.271 0.000 0.993 86 T CA -0.314 61.524 62.100 -0.437 0.000 0.970 86 T CB 1.702 70.374 68.868 -0.326 0.000 0.950 86 T HN 1.092 nan 8.240 nan 0.000 0.441 87 G N 0.877 109.522 108.800 -0.257 0.000 2.782 87 G HA2 0.626 4.586 3.960 0.000 0.000 0.304 87 G HA3 0.626 4.586 3.960 0.000 0.000 0.304 87 G C -1.918 172.821 174.900 -0.267 0.000 1.315 87 G CA -0.910 44.168 45.100 -0.037 0.000 0.791 87 G HN 0.616 nan 8.290 nan 0.000 0.519 88 W N 0.412 121.766 121.300 0.090 0.000 2.587 88 W HA 0.465 5.126 4.660 0.000 0.000 0.324 88 W C -0.301 176.247 176.519 0.049 0.000 1.040 88 W CA -0.733 56.645 57.345 0.056 0.000 1.222 88 W CB 1.893 31.375 29.460 0.038 0.000 1.381 88 W HN 0.224 nan 8.180 nan 0.000 0.483 89 I N 3.095 123.780 120.570 0.192 0.000 2.664 89 I HA -0.187 3.983 4.170 0.000 0.000 0.284 89 I C 1.516 177.726 176.117 0.155 0.000 1.154 89 I CA 1.006 62.383 61.300 0.128 0.000 1.402 89 I CB 0.736 38.801 38.000 0.108 0.000 1.395 89 I HN 0.417 nan 8.210 nan 0.000 0.545 90 S N 5.357 121.127 115.700 0.118 0.000 2.492 90 S HA 0.173 4.643 4.470 0.000 0.000 0.218 90 S C 0.477 175.132 174.600 0.092 0.000 1.016 90 S CA -0.129 58.131 58.200 0.101 0.000 0.916 90 S CB 0.408 63.653 63.200 0.075 0.000 0.791 90 S HN 0.671 nan 8.310 nan 0.000 0.513 91 K N -0.551 119.908 120.400 0.098 0.000 2.569 91 K HA 0.438 4.758 4.320 0.000 0.000 0.259 91 K C -2.208 174.488 176.600 0.161 0.000 0.932 91 K CA -0.607 55.754 56.287 0.123 0.000 0.833 91 K CB 1.922 34.489 32.500 0.112 0.000 1.340 91 K HN 0.152 nan 8.250 nan 0.000 0.429 92 C N 3.088 122.526 119.300 0.230 0.000 2.250 92 C HA 0.379 4.839 4.460 0.000 0.000 0.319 92 C C 0.490 175.733 174.990 0.420 0.000 1.124 92 C CA -0.245 59.002 59.018 0.382 0.000 1.527 92 C CB 0.286 28.291 27.740 0.443 0.000 2.001 92 C HN 0.685 nan 8.230 nan 0.000 0.435 93 T N 1.272 116.013 114.554 0.312 0.000 2.902 93 T HA 0.435 4.785 4.350 0.000 0.000 0.280 93 T C 1.196 175.700 174.700 -0.327 0.000 0.992 93 T CA 0.166 62.307 62.100 0.069 0.000 1.015 93 T CB 1.067 70.020 68.868 0.142 0.000 1.044 93 T HN 0.726 nan 8.240 nan 0.000 0.520 94 A N 1.707 124.011 122.820 -0.861 0.000 2.225 94 A HA 0.016 4.336 4.320 0.000 0.000 0.215 94 A C 1.542 178.945 177.584 -0.301 0.000 1.164 94 A CA 0.996 52.242 52.037 -1.317 0.000 0.710 94 A CB -0.215 18.269 19.000 -0.860 0.000 0.780 94 A HN 0.836 nan 8.150 nan 0.000 0.473 95 E N -1.114 119.145 120.200 0.099 0.000 2.562 95 E HA 0.408 4.758 4.350 0.000 0.000 0.214 95 E C 0.702 177.561 176.600 0.432 0.000 0.979 95 E CA 0.655 57.244 56.400 0.314 0.000 1.002 95 E CB 0.123 29.925 29.700 0.170 0.000 1.048 95 E HN 0.538 nan 8.360 nan 0.000 0.488 96 G N 0.953 110.027 108.800 0.457 0.000 2.343 96 G HA2 0.321 4.281 3.960 0.000 0.000 0.289 96 G HA3 0.321 4.281 3.960 0.000 0.000 0.289 96 G C -1.702 172.920 174.900 -0.462 0.000 1.295 96 G CA -1.007 43.883 45.100 -0.350 0.000 0.869 96 G HN 0.027 nan 8.290 nan 0.000 0.522 97 I N 0.400 120.352 120.570 -1.030 0.000 2.474 97 I HA 0.491 4.661 4.170 0.000 0.000 0.294 97 I C 0.044 175.737 176.117 -0.706 0.000 1.005 97 I CA -0.814 60.105 61.300 -0.635 0.000 1.113 97 I CB 2.234 39.866 38.000 -0.613 0.000 1.289 97 I HN 0.377 nan 8.210 nan 0.000 0.436 98 K N 5.054 125.321 120.400 -0.221 0.000 2.185 98 K HA 0.663 4.983 4.320 0.000 0.000 0.269 98 K C -1.079 175.481 176.600 -0.067 0.000 0.987 98 K CA -0.479 55.780 56.287 -0.048 0.000 0.865 98 K CB 1.574 34.161 32.500 0.144 0.000 1.090 98 K HN 0.422 nan 8.250 nan 0.000 0.450 99 V N 1.750 121.605 119.914 -0.098 0.000 3.093 99 V HA 0.544 4.664 4.120 0.000 0.000 0.320 99 V C -0.388 175.748 176.094 0.071 0.000 1.093 99 V CA -0.737 61.555 62.300 -0.013 0.000 1.016 99 V CB 1.775 33.533 31.823 -0.108 0.000 1.096 99 V HN 0.990 nan 8.190 nan 0.000 0.452 100 S N 0.663 116.479 115.700 0.194 0.000 2.550 100 S HA 0.610 5.080 4.470 0.000 0.000 0.270 100 S C -1.026 173.770 174.600 0.326 0.000 1.145 100 S CA -0.734 57.582 58.200 0.193 0.000 0.852 100 S CB 1.475 64.748 63.200 0.122 0.000 1.119 100 S HN 0.507 nan 8.310 nan 0.000 0.465 101 L N 2.559 123.932 121.223 0.250 0.000 3.084 101 L HA 0.400 4.740 4.340 0.000 0.000 0.238 101 L C -0.194 176.750 176.870 0.123 0.000 1.327 101 L CA -0.602 54.395 54.840 0.262 0.000 1.094 101 L CB -0.364 41.780 42.059 0.142 0.000 1.477 101 L HN 0.752 nan 8.230 nan 0.000 0.514 102 L N 2.123 123.373 121.223 0.044 0.000 3.582 102 L HA -0.349 3.991 4.340 0.000 0.000 0.558 102 L C 1.394 178.215 176.870 -0.082 0.000 1.020 102 L CA 0.924 55.683 54.840 -0.135 0.000 1.015 102 L CB -0.968 40.840 42.059 -0.419 0.000 0.992 102 L HN 0.837 nan 8.230 nan 0.000 0.677 103 G N 1.563 110.332 108.800 -0.051 0.000 2.304 103 G HA2 -0.360 3.600 3.960 0.000 0.000 0.252 103 G HA3 -0.360 3.600 3.960 0.000 0.000 0.252 103 G C 0.775 175.672 174.900 -0.005 0.000 1.014 103 G CA 0.517 45.598 45.100 -0.032 0.000 0.619 103 G HN 0.550 nan 8.290 nan 0.000 0.525 104 I N -1.360 119.207 120.570 -0.004 0.000 2.260 104 I HA 0.377 4.548 4.170 0.000 0.000 0.237 104 I C 0.947 177.077 176.117 0.022 0.000 1.075 104 I CA 0.993 62.275 61.300 -0.029 0.000 1.376 104 I CB 0.031 37.960 38.000 -0.120 0.000 1.107 104 I HN 0.165 nan 8.210 nan 0.000 0.420 105 F N 0.631 120.466 119.950 -0.191 0.000 2.588 105 F HA 0.309 4.836 4.527 0.000 0.000 0.314 105 F C -0.092 175.699 175.800 -0.014 0.000 1.134 105 F CA -0.855 57.083 58.000 -0.104 0.000 0.961 105 F CB 1.478 40.363 39.000 -0.192 0.000 1.239 105 F HN -0.092 nan 8.300 nan 0.000 0.448 106 D N 1.885 121.991 120.400 -0.491 0.000 2.417 106 D HA 0.029 4.669 4.640 0.000 0.000 0.207 106 D C -0.364 175.644 176.300 -0.486 0.000 1.075 106 D CA 0.436 54.231 54.000 -0.342 0.000 0.851 106 D CB 0.476 41.144 40.800 -0.221 0.000 0.976 106 D HN 0.498 nan 8.370 nan 0.000 0.505 107 D N 1.503 121.248 120.400 -1.092 0.000 2.994 107 D HA 0.159 4.799 4.640 0.000 0.000 0.240 107 D C 0.257 176.400 176.300 -0.260 0.000 1.195 107 D CA 0.165 53.730 54.000 -0.725 0.000 0.957 107 D CB 0.279 40.621 40.800 -0.763 0.000 1.105 107 D HN 0.243 nan 8.370 nan 0.000 0.477 108 I N 0.896 121.403 120.570 -0.105 0.000 2.382 108 I HA 0.306 4.476 4.170 0.000 0.000 0.286 108 I C -0.646 175.412 176.117 -0.099 0.000 1.002 108 I CA -0.900 60.370 61.300 -0.051 0.000 1.135 108 I CB 1.247 39.209 38.000 -0.063 0.000 1.288 108 I HN -0.135 nan 8.210 nan 0.000 0.448 109 F N 7.547 127.328 119.950 -0.281 0.000 2.540 109 F HA 0.624 5.151 4.527 0.000 0.000 0.317 109 F C -0.748 174.850 175.800 -0.335 0.000 1.104 109 F CA -0.683 57.151 58.000 -0.277 0.000 0.913 109 F CB 1.553 40.428 39.000 -0.209 0.000 1.170 109 F HN 0.185 nan 8.300 nan 0.000 0.450 110 I N 8.168 128.137 120.570 -1.002 0.000 2.437 110 I HA 0.310 4.480 4.170 0.000 0.000 0.279 110 I C -2.406 173.110 176.117 -1.002 0.000 1.028 110 I CA -1.924 58.892 61.300 -0.807 0.000 1.142 110 I CB 1.573 39.127 38.000 -0.742 0.000 1.266 110 I HN 0.327 nan 8.210 nan 0.000 0.461 111 P HA 0.057 nan 4.420 nan 0.000 0.279 111 P C 0.133 177.185 177.300 -0.414 0.000 1.252 111 P CA -0.389 62.511 63.100 -0.334 0.000 0.811 111 P CB 1.297 33.010 31.700 0.021 0.000 1.035 112 Q N 2.068 121.664 119.800 -0.340 0.000 2.248 112 Q HA -0.174 4.166 4.340 0.000 0.000 0.208 112 Q C 1.209 177.105 176.000 -0.173 0.000 0.984 112 Q CA 1.691 57.300 55.803 -0.325 0.000 0.875 112 Q CB -0.474 28.295 28.738 0.051 0.000 0.910 112 Q HN 0.536 nan 8.270 nan 0.000 0.433 113 N N -1.331 117.301 118.700 -0.114 0.000 2.449 113 N HA -0.072 4.668 4.740 0.000 0.000 0.191 113 N C 0.873 176.313 175.510 -0.116 0.000 1.161 113 N CA 0.274 53.282 53.050 -0.070 0.000 0.863 113 N CB 0.152 38.620 38.487 -0.031 0.000 0.980 113 N HN 0.202 nan 8.380 nan 0.000 0.458 114 M N -0.544 118.930 119.600 -0.210 0.000 2.338 114 M HA 0.251 4.731 4.480 0.000 0.000 0.276 114 M C 0.224 176.318 176.300 -0.344 0.000 1.057 114 M CA -0.302 54.849 55.300 -0.249 0.000 1.079 114 M CB -0.129 32.303 32.600 -0.281 0.000 1.547 114 M HN -0.046 nan 8.290 nan 0.000 0.549 115 L N 0.008 120.981 121.223 -0.416 0.000 2.475 115 L HA 0.311 4.651 4.340 0.000 0.000 0.212 115 L C 0.141 176.811 176.870 -0.333 0.000 1.204 115 L CA -0.032 54.507 54.840 -0.501 0.000 0.843 115 L CB -0.322 41.394 42.059 -0.572 0.000 1.360 115 L HN -0.016 nan 8.230 nan 0.000 0.527 116 F N 0.070 119.920 119.950 -0.166 0.000 2.459 116 F HA 0.095 4.622 4.527 0.000 0.000 0.346 116 F C 1.078 176.928 175.800 0.084 0.000 1.128 116 F CA -0.221 57.713 58.000 -0.110 0.000 1.268 116 F CB 0.162 38.872 39.000 -0.484 0.000 1.161 116 F HN 0.396 nan 8.300 nan 0.000 0.583 117 E N 1.709 122.128 120.200 0.365 0.000 2.463 117 E HA 0.192 4.542 4.350 0.000 0.000 0.248 117 E C 0.805 177.622 176.600 0.363 0.000 1.106 117 E CA 0.899 57.472 56.400 0.288 0.000 0.946 117 E CB -0.242 29.598 29.700 0.233 0.000 0.971 117 E HN 0.905 nan 8.360 nan 0.000 0.478 118 G N 3.428 112.436 108.800 0.346 0.000 2.480 118 G HA2 -0.236 3.724 3.960 0.000 0.000 0.193 118 G HA3 -0.236 3.724 3.960 0.000 0.000 0.193 118 G C 0.235 175.452 174.900 0.528 0.000 1.004 118 G CA -0.200 45.137 45.100 0.395 0.000 0.696 118 G HN 0.636 nan 8.290 nan 0.000 0.478 119 C N 2.406 122.022 119.300 0.526 0.000 2.596 119 C HA 0.548 5.008 4.460 0.000 0.000 0.414 119 C C 0.559 175.964 174.990 0.693 0.000 1.396 119 C CA 0.474 59.833 59.018 0.568 0.000 1.698 119 C CB -2.132 25.847 27.740 0.398 0.000 2.572 119 C HN 0.573 nan 8.230 nan 0.000 0.604 120 Y N 1.061 121.639 120.300 0.464 0.000 2.634 120 Y HA 0.706 5.256 4.550 0.000 0.000 0.340 120 Y C -0.757 175.014 175.900 -0.215 0.000 1.058 120 Y CA -1.709 56.498 58.100 0.179 0.000 1.081 120 Y CB 0.735 39.241 38.460 0.078 0.000 1.295 120 Y HN 0.594 nan 8.280 nan 0.000 0.487 121 Y N 0.396 120.297 120.300 -0.666 0.000 2.457 121 Y HA 0.673 5.224 4.550 0.000 0.000 0.333 121 Y C -0.903 174.767 175.900 -0.384 0.000 1.119 121 Y CA -0.690 56.807 58.100 -1.004 0.000 1.143 121 Y CB 2.102 39.731 38.460 -1.384 0.000 1.230 121 Y HN 0.770 nan 8.280 nan 0.000 0.469 122 T N 7.546 121.417 114.554 -1.138 0.000 2.934 122 T HA 0.222 4.572 4.350 0.000 0.000 0.328 122 T C -2.327 171.839 174.700 -0.890 0.000 1.068 122 T CA -1.235 60.453 62.100 -0.686 0.000 1.018 122 T CB 1.343 69.972 68.868 -0.398 0.000 1.009 122 T HN 0.514 nan 8.240 nan 0.000 0.471 123 P HA 0.029 nan 4.420 nan 0.000 0.242 123 P C 0.662 177.904 177.300 -0.097 0.000 1.197 123 P CA 0.603 63.608 63.100 -0.158 0.000 0.765 123 P CB 0.599 32.388 31.700 0.148 0.000 0.936 124 E N 0.615 120.743 120.200 -0.119 0.000 2.075 124 E HA -0.050 4.300 4.350 0.000 0.000 0.190 124 E C 1.675 178.251 176.600 -0.041 0.000 0.969 124 E CA 0.756 57.126 56.400 -0.049 0.000 0.815 124 E CB -0.094 29.590 29.700 -0.026 0.000 0.776 124 E HN 0.386 nan 8.360 nan 0.000 0.457 125 E N 0.447 120.605 120.200 -0.069 0.000 2.400 125 E HA 0.027 4.377 4.350 0.000 0.000 0.195 125 E C 0.289 176.866 176.600 -0.039 0.000 1.012 125 E CA 0.150 56.542 56.400 -0.013 0.000 0.875 125 E CB 0.567 30.303 29.700 0.060 0.000 0.859 125 E HN 0.006 nan 8.360 nan 0.000 0.498 126 S N -0.601 115.007 115.700 -0.153 0.000 3.787 126 S HA -0.169 4.301 4.470 0.000 0.000 0.321 126 S C -0.441 174.096 174.600 -0.105 0.000 1.119 126 S CA 0.269 58.395 58.200 -0.125 0.000 0.918 126 S CB -1.435 61.779 63.200 0.024 0.000 0.913 126 S HN 0.450 nan 8.310 nan 0.000 0.506 127 A N -0.200 122.456 122.820 -0.274 0.000 2.569 127 A HA 0.768 5.088 4.320 0.000 0.000 0.290 127 A C -1.184 176.261 177.584 -0.231 0.000 1.136 127 A CA -0.647 51.346 52.037 -0.074 0.000 0.710 127 A CB 0.725 19.792 19.000 0.112 0.000 1.303 127 A HN 0.583 nan 8.150 nan 0.000 0.413 128 W N 0.440 121.723 121.300 -0.028 0.000 2.390 128 W HA 0.650 5.310 4.660 0.000 0.000 0.312 128 W C -0.154 176.370 176.519 0.008 0.000 1.123 128 W CA 0.072 57.384 57.345 -0.056 0.000 1.202 128 W CB 1.301 30.672 29.460 -0.148 0.000 1.251 128 W HN 0.425 nan 8.180 nan 0.000 0.511 129 I N 2.733 123.236 120.570 -0.113 0.000 2.525 129 I HA 0.317 4.487 4.170 0.000 0.000 0.301 129 I C -0.849 175.374 176.117 0.177 0.000 0.992 129 I CA -0.932 60.215 61.300 -0.255 0.000 1.162 129 I CB 1.335 38.763 38.000 -0.954 0.000 1.332 129 I HN 0.348 nan 8.210 nan 0.000 0.458 130 W N 9.401 130.758 121.300 0.095 0.000 2.538 130 W HA 0.545 5.205 4.660 0.000 0.000 0.322 130 W C -2.854 173.680 176.519 0.025 0.000 1.028 130 W CA -2.674 54.772 57.345 0.168 0.000 1.228 130 W CB 1.192 30.748 29.460 0.159 0.000 1.356 130 W HN 0.120 nan 8.180 nan 0.000 0.452 131 P HA 0.538 nan 4.420 nan 0.000 0.287 131 P C -0.966 176.061 177.300 -0.455 0.000 1.279 131 P CA -0.628 62.403 63.100 -0.115 0.000 0.867 131 P CB 2.148 33.939 31.700 0.152 0.000 1.127 132 M N -0.380 118.964 119.600 -0.426 0.000 2.883 132 M HA 0.364 4.844 4.480 0.000 0.000 0.230 132 M C -1.666 174.459 176.300 -0.291 0.000 1.124 132 M CA -0.346 54.692 55.300 -0.436 0.000 0.766 132 M CB 0.470 32.592 32.600 -0.797 0.000 3.145 132 M HN 0.164 nan 8.290 nan 0.000 0.372 137 K N 1.868 122.256 120.400 -0.021 0.000 2.293 137 K HA 0.635 4.955 4.320 0.000 0.000 0.267 137 K C -0.539 176.159 176.600 0.164 0.000 1.010 137 K CA -0.598 55.743 56.287 0.090 0.000 0.875 137 K CB 1.800 34.466 32.500 0.277 0.000 1.106 137 K HN 0.290 nan 8.250 nan 0.000 0.450 138 L N 3.713 124.968 121.223 0.053 0.000 2.307 138 L HA 0.363 4.703 4.340 0.000 0.000 0.282 138 L C -0.870 176.306 176.870 0.509 0.000 1.051 138 L CA -0.958 53.924 54.840 0.070 0.000 0.804 138 L CB 0.514 42.223 42.059 -0.583 0.000 1.197 138 L HN 0.476 nan 8.230 nan 0.000 0.431 139 Y N 2.523 123.030 120.300 0.345 0.000 2.402 139 Y HA 0.333 4.883 4.550 0.000 0.000 0.332 139 Y C -0.237 175.955 175.900 0.486 0.000 0.960 139 Y CA -1.316 57.023 58.100 0.397 0.000 1.228 139 Y CB 0.613 39.211 38.460 0.230 0.000 1.120 139 Y HN 0.265 nan 8.280 nan 0.000 0.491 140 F N 3.024 123.294 119.950 0.533 0.000 2.519 140 F HA 0.120 4.647 4.527 0.000 0.000 0.375 140 F C 0.858 176.789 175.800 0.219 0.000 1.084 140 F CA 0.223 58.375 58.000 0.254 0.000 1.147 140 F CB 0.129 39.239 39.000 0.185 0.000 1.088 140 F HN 0.405 nan 8.300 nan 0.000 0.555 141 D N 1.672 122.254 120.400 0.303 0.000 2.384 141 D HA 0.403 5.043 4.640 0.000 0.000 0.250 141 D C -0.468 175.940 176.300 0.181 0.000 1.029 141 D CA -0.364 53.783 54.000 0.245 0.000 0.990 141 D CB 2.584 43.507 40.800 0.204 0.000 1.175 141 D HN 0.068 nan 8.370 nan 0.000 0.532 142 V N 2.470 122.481 119.914 0.163 0.000 2.872 142 V HA 0.018 4.138 4.120 0.000 0.000 0.307 142 V C 1.110 177.286 176.094 0.137 0.000 1.072 142 V CA -0.286 62.100 62.300 0.143 0.000 1.148 142 V CB 0.233 32.130 31.823 0.124 0.000 0.954 142 V HN 0.684 nan 8.190 nan 0.000 0.490 143 N N 0.307 119.103 118.700 0.159 0.000 2.778 143 N HA -0.158 4.582 4.740 0.000 0.000 0.249 143 N C 0.118 175.779 175.510 0.252 0.000 1.069 143 N CA 1.203 54.380 53.050 0.212 0.000 0.831 143 N CB -0.532 38.047 38.487 0.153 0.000 1.142 143 N HN 0.841 nan 8.380 nan 0.000 0.573 144 E N 1.203 121.488 120.200 0.142 0.000 2.231 144 E HA 0.265 4.615 4.350 0.000 0.000 0.277 144 E C 0.436 176.964 176.600 -0.120 0.000 0.999 144 E CA -0.439 55.981 56.400 0.034 0.000 0.827 144 E CB 1.247 30.928 29.700 -0.032 0.000 1.101 144 E HN 0.100 nan 8.360 nan 0.000 0.393 145 K N 2.314 122.527 120.400 -0.311 0.000 2.489 145 K HA 0.141 4.461 4.320 0.000 0.000 0.278 145 K C 0.276 176.647 176.600 -0.381 0.000 1.000 145 K CA 0.407 56.312 56.287 -0.637 0.000 1.012 145 K CB 0.132 32.246 32.500 -0.643 0.000 0.903 145 K HN 0.395 nan 8.250 nan 0.000 0.485 146 I N 0.936 121.310 120.570 -0.326 0.000 2.509 146 I HA 0.445 4.615 4.170 0.000 0.000 0.293 146 I C -0.277 175.745 176.117 -0.158 0.000 1.020 146 I CA -1.112 60.097 61.300 -0.152 0.000 1.088 146 I CB 1.871 39.888 38.000 0.028 0.000 1.267 146 I HN 0.461 nan 8.210 nan 0.000 0.430 147 R N 5.650 126.068 120.500 -0.138 0.000 2.393 147 R HA 0.714 5.054 4.340 0.000 0.000 0.310 147 R C -1.713 174.517 176.300 -0.117 0.000 0.968 147 R CA -0.385 55.577 56.100 -0.231 0.000 0.867 147 R CB 1.292 31.478 30.300 -0.190 0.000 1.124 147 R HN 0.703 nan 8.270 nan 0.000 0.450 148 F N 0.609 120.473 119.950 -0.144 0.000 2.645 148 F HA 0.529 5.057 4.527 0.000 0.000 0.310 148 F C -1.355 174.350 175.800 -0.159 0.000 1.102 148 F CA -1.425 56.479 58.000 -0.160 0.000 0.952 148 F CB 1.099 39.998 39.000 -0.169 0.000 1.326 148 F HN 0.408 nan 8.300 nan 0.000 0.456 149 R N 2.638 123.219 120.500 0.134 0.000 2.346 149 R HA 0.642 4.982 4.340 0.000 0.000 0.311 149 R C -1.101 175.288 176.300 0.147 0.000 0.983 149 R CA -0.657 55.463 56.100 0.033 0.000 0.880 149 R CB 1.128 31.405 30.300 -0.038 0.000 1.100 149 R HN 0.912 nan 8.270 nan 0.000 0.453 150 I N 4.546 125.161 120.570 0.075 0.000 2.471 150 I HA -0.028 4.142 4.170 0.000 0.000 0.286 150 I C 0.924 177.020 176.117 -0.035 0.000 1.079 150 I CA 0.182 61.506 61.300 0.040 0.000 1.398 150 I CB 1.272 39.249 38.000 -0.039 0.000 1.403 150 I HN 0.751 nan 8.210 nan 0.000 0.530 151 E N 5.708 125.879 120.200 -0.048 0.000 2.207 151 E HA 0.223 4.573 4.350 0.000 0.000 0.197 151 E C 0.272 176.852 176.600 -0.033 0.000 0.914 151 E CA 0.537 56.911 56.400 -0.044 0.000 0.914 151 E CB 0.531 30.194 29.700 -0.061 0.000 0.893 151 E HN 0.537 nan 8.360 nan 0.000 0.479 152 R N 0.508 120.980 120.500 -0.048 0.000 2.744 152 R HA 0.353 4.693 4.340 0.000 0.000 0.279 152 R C -0.722 175.545 176.300 -0.054 0.000 0.977 152 R CA -0.372 55.711 56.100 -0.029 0.000 0.906 152 R CB 2.347 32.632 30.300 -0.024 0.000 1.197 152 R HN -0.093 nan 8.270 nan 0.000 0.463 153 E N 2.391 122.589 120.200 -0.003 0.000 2.073 153 E HA 0.232 4.582 4.350 0.000 0.000 0.269 153 E C -1.228 175.373 176.600 0.002 0.000 0.917 153 E CA -0.465 55.922 56.400 -0.023 0.000 0.757 153 E CB 1.348 31.162 29.700 0.190 0.000 1.111 153 E HN 0.189 nan 8.360 nan 0.000 0.410 154 V N 6.250 126.036 119.914 -0.213 0.000 2.350 154 V HA 0.338 4.458 4.120 0.000 0.000 0.276 154 V C -0.582 175.366 176.094 -0.244 0.000 1.028 154 V CA -0.342 61.887 62.300 -0.119 0.000 0.860 154 V CB 0.186 31.943 31.823 -0.110 0.000 0.990 154 V HN 0.530 nan 8.190 nan 0.000 0.453 155 F N 3.809 123.806 119.950 0.077 0.000 2.483 155 F HA 0.789 5.316 4.527 0.000 0.000 0.329 155 F C 0.088 175.930 175.800 0.071 0.000 1.064 155 F CA -0.958 57.114 58.000 0.120 0.000 0.986 155 F CB 2.032 41.107 39.000 0.125 0.000 1.218 155 F HN 0.122 nan 8.300 nan 0.000 0.484 156 V N 1.455 121.521 119.914 0.253 0.000 2.697 156 V HA 0.132 4.252 4.120 0.000 0.000 0.300 156 V C -1.022 175.152 176.094 0.134 0.000 1.115 156 V CA -1.051 61.337 62.300 0.147 0.000 0.912 156 V CB 1.826 33.697 31.823 0.080 0.000 1.024 156 V HN 0.679 nan 8.190 nan 0.000 0.431 157 D N 3.467 123.929 120.400 0.104 0.000 2.401 157 D HA 0.358 4.998 4.640 0.000 0.000 0.254 157 D C -0.389 175.948 176.300 0.062 0.000 1.192 157 D CA 0.809 54.858 54.000 0.081 0.000 0.885 157 D CB 1.399 42.233 40.800 0.058 0.000 1.147 157 D HN 0.260 nan 8.370 nan 0.000 0.478 191 P HA 0.487 nan 4.420 nan 0.000 0.287 191 P C -2.757 174.528 177.300 -0.024 0.000 1.270 191 P CA -1.188 61.887 63.100 -0.042 0.000 0.844 191 P CB 0.477 32.155 31.700 -0.037 0.000 1.068 192 P HA 0.222 nan 4.420 nan 0.000 0.286 192 P C 0.369 177.694 177.300 0.041 0.000 1.269 192 P CA -0.486 62.612 63.100 -0.004 0.000 0.787 192 P CB 1.474 33.147 31.700 -0.045 0.000 0.920 193 A N 3.094 125.970 122.820 0.093 0.000 2.186 193 A HA -0.125 4.195 4.320 0.000 0.000 0.219 193 A C 0.420 178.137 177.584 0.222 0.000 1.159 193 A CA 1.195 53.321 52.037 0.149 0.000 0.680 193 A CB -0.872 18.222 19.000 0.157 0.000 0.787 193 A HN 0.668 nan 8.150 nan 0.000 0.467 194 Y N -2.171 118.139 120.300 0.017 0.000 2.390 194 Y HA 0.514 5.064 4.550 0.000 0.000 0.324 194 Y C -0.596 175.349 175.900 0.074 0.000 1.151 194 Y CA -0.759 57.288 58.100 -0.088 0.000 1.053 194 Y CB 0.648 39.097 38.460 -0.019 0.000 1.277 194 Y HN 0.298 nan 8.280 nan 0.000 0.432 195 A N 5.413 127.904 122.820 -0.549 0.000 2.593 195 A HA 0.919 5.239 4.320 0.000 0.000 0.290 195 A C -2.330 174.972 177.584 -0.470 0.000 1.126 195 A CA -0.855 50.992 52.037 -0.317 0.000 0.695 195 A CB 1.692 20.574 19.000 -0.196 0.000 1.290 195 A HN 0.689 nan 8.150 nan 0.000 0.414 196 L N 0.306 121.410 121.223 -0.197 0.000 2.422 196 L HA 0.559 4.899 4.340 0.000 0.000 0.264 196 L C -1.101 175.692 176.870 -0.128 0.000 0.984 196 L CA -0.409 54.311 54.840 -0.199 0.000 0.819 196 L CB 2.048 44.009 42.059 -0.164 0.000 1.330 196 L HN 0.607 nan 8.230 nan 0.000 0.410 197 L N 1.593 122.737 121.223 -0.132 0.000 2.309 197 L HA 0.769 5.110 4.340 0.000 0.000 0.282 197 L C 0.442 177.195 176.870 -0.194 0.000 1.036 197 L CA -0.309 54.452 54.840 -0.131 0.000 0.806 197 L CB 1.699 43.708 42.059 -0.083 0.000 1.220 197 L HN 0.728 nan 8.230 nan 0.000 0.429 198 G N 0.871 109.481 108.800 -0.316 0.000 2.644 198 G HA2 0.705 4.665 3.960 0.000 0.000 0.307 198 G HA3 0.705 4.665 3.960 0.000 0.000 0.307 198 G C -0.970 173.764 174.900 -0.276 0.000 1.250 198 G CA -0.299 44.597 45.100 -0.341 0.000 0.996 198 G HN 0.600 nan 8.290 nan 0.000 0.489 199 S N -2.693 112.907 115.700 -0.166 0.000 2.732 199 S HA 0.665 5.135 4.470 0.000 0.000 0.293 199 S C -1.085 173.389 174.600 -0.210 0.000 1.159 199 S CA -0.779 57.295 58.200 -0.211 0.000 0.847 199 S CB 1.870 64.975 63.200 -0.158 0.000 1.169 199 S HN 1.034 nan 8.310 nan 0.000 0.501 200 C N 1.157 120.237 119.300 -0.368 0.000 3.238 200 C HA 0.503 4.964 4.460 0.000 0.000 0.308 200 C C 0.138 174.507 174.990 -1.035 0.000 0.971 200 C CA -0.471 58.220 59.018 -0.545 0.000 1.207 200 C CB -0.620 26.827 27.740 -0.489 0.000 1.696 200 C HN 0.957 nan 8.230 nan 0.000 0.609 201 Q N -0.126 119.362 119.800 -0.520 0.000 2.093 201 Q HA 0.200 4.540 4.340 0.000 0.000 0.217 201 Q C 0.067 176.219 176.000 0.253 0.000 0.785 201 Q CA 0.174 55.839 55.803 -0.230 0.000 1.038 201 Q CB 1.659 30.342 28.738 -0.092 0.000 1.190 201 Q HN 0.584 nan 8.270 nan 0.000 0.468 202 T N 0.818 115.518 114.554 0.243 0.000 2.900 202 T HA 0.178 4.528 4.350 0.000 0.000 0.295 202 T C -0.818 173.976 174.700 0.155 0.000 1.044 202 T CA -0.768 61.457 62.100 0.208 0.000 0.995 202 T CB 1.742 70.632 68.868 0.036 0.000 1.072 202 T HN -0.000 nan 8.240 nan 0.000 0.473 203 D N 1.326 121.753 120.400 0.044 0.000 2.648 203 D HA 0.233 4.873 4.640 0.000 0.000 0.229 203 D C 1.365 177.114 176.300 -0.918 0.000 1.119 203 D CA 2.121 55.930 54.000 -0.319 0.000 0.850 203 D CB 0.644 41.392 40.800 -0.088 0.000 1.169 203 D HN 0.964 nan 8.370 nan 0.000 0.489 204 G N 2.084 109.426 108.800 -2.429 0.000 2.308 204 G HA2 -0.294 3.666 3.960 0.000 0.000 0.221 204 G HA3 -0.294 3.666 3.960 0.000 0.000 0.221 204 G C 0.402 174.735 174.900 -0.946 0.000 1.032 204 G CA 0.064 44.019 45.100 -1.908 0.000 0.623 204 G HN 0.467 nan 8.290 nan 0.000 0.506 205 M N 1.296 120.697 119.600 -0.332 0.000 2.249 205 M HA 0.588 5.069 4.480 0.000 0.000 0.351 205 M C 0.905 177.403 176.300 0.330 0.000 1.180 205 M CA 1.667 56.955 55.300 -0.021 0.000 1.127 205 M CB 1.584 34.145 32.600 -0.065 0.000 1.546 205 M HN 1.523 nan 8.290 nan 0.000 0.461 206 G N 1.460 110.387 108.800 0.213 0.000 2.247 206 G HA2 0.044 4.005 3.960 0.000 0.000 0.229 206 G HA3 0.044 4.005 3.960 0.000 0.000 0.229 206 G C -2.005 172.758 174.900 -0.229 0.000 1.345 206 G CA -1.193 44.022 45.100 0.191 0.000 1.100 206 G HN 0.637 nan 8.290 nan 0.000 0.473 207 L N 1.064 121.619 121.223 -1.113 0.000 2.410 207 L HA 0.430 4.770 4.340 0.000 0.000 0.273 207 L C 1.985 178.534 176.870 -0.535 0.000 1.152 207 L CA 0.474 54.681 54.840 -1.055 0.000 0.855 207 L CB 1.420 42.376 42.059 -1.838 0.000 1.129 207 L HN 0.543 nan 8.230 nan 0.000 0.463 208 V N 2.556 122.307 119.914 -0.270 0.000 2.407 208 V HA -0.247 3.873 4.120 0.000 0.000 0.248 208 V C 2.216 178.332 176.094 0.036 0.000 1.055 208 V CA 1.892 64.159 62.300 -0.054 0.000 1.049 208 V CB -0.445 31.311 31.823 -0.111 0.000 0.662 208 V HN 1.095 nan 8.190 nan 0.000 0.455 209 S N -1.061 114.594 115.700 -0.075 0.000 2.528 209 S HA -0.235 4.235 4.470 0.000 0.000 0.244 209 S C 1.507 176.208 174.600 0.169 0.000 0.982 209 S CA 1.190 59.406 58.200 0.027 0.000 0.953 209 S CB -0.579 62.619 63.200 -0.004 0.000 0.754 209 S HN 0.707 nan 8.310 nan 0.000 0.529 210 W N 0.299 121.602 121.300 0.005 0.000 2.770 210 W HA 0.319 4.979 4.660 0.000 0.000 0.256 210 W C 0.269 176.579 176.519 -0.350 0.000 1.291 210 W CA -0.761 56.436 57.345 -0.246 0.000 1.396 210 W CB -1.066 28.145 29.460 -0.415 0.000 1.114 210 W HN 0.531 nan 8.180 nan 0.000 0.637 211 W N -0.683 120.750 121.300 0.222 0.000 1.948 211 W HA 0.277 4.937 4.660 0.000 0.000 0.300 211 W C 1.236 177.800 176.519 0.076 0.000 0.890 211 W CA -0.740 56.688 57.345 0.137 0.000 1.799 211 W CB -0.793 28.752 29.460 0.142 0.000 1.073 211 W HN -0.207 nan 8.180 nan 0.000 0.499 212 E N -0.095 120.249 120.200 0.241 0.000 2.134 212 E HA 0.249 4.599 4.350 0.000 0.000 0.194 212 E C 1.024 177.685 176.600 0.102 0.000 0.937 212 E CA 1.370 57.857 56.400 0.145 0.000 0.874 212 E CB 0.267 30.027 29.700 0.100 0.000 0.853 212 E HN 0.249 nan 8.360 nan 0.000 0.471 213 H N 0.000 119.121 119.070 0.085 0.000 2.539 213 H HA 0.000 4.556 4.556 0.000 0.000 0.296 213 H CA 0.000 nan 56.048 nan 0.000 1.023 213 H CB 0.000 nan 29.762 nan 0.000 1.292 213 H HN 0.000 nan 8.280 nan 0.000 0.496