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 1fg4_1_B DATA FIRST_RESID 3 DATA SEQUENCE GLKKFFPYST NVLKAAADIA LPSLAGKTVF FYFSASWCPP CRAFTPQLID DATA SEQUENCE FYKAHAEKKN FEVMLISWDE SAEDFKDYYA KMPWLALPFE DRKGMEFLTT DATA SEQUENCE GFDVKSIPTL VGVEADSGNI ITTQARTMVV KDPEAKDFPW PN 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 3 G C 0.000 175.069 174.900 0.282 0.000 0.946 3 G CA 0.000 45.204 45.100 0.173 0.000 0.502 4 L N 1.148 122.502 121.223 0.219 0.000 2.450 4 L HA 0.143 4.483 4.340 -0.000 0.000 0.224 4 L C 2.670 179.784 176.870 0.407 0.000 1.149 4 L CA 2.163 57.145 54.840 0.237 0.000 0.816 4 L CB -0.087 42.033 42.059 0.102 0.000 0.932 4 L HN 0.400 nan 8.230 nan 0.000 0.449 5 K N -1.292 119.297 120.400 0.314 0.000 2.365 5 K HA -0.147 4.173 4.320 -0.000 0.000 0.199 5 K C 1.673 178.482 176.600 0.348 0.000 1.045 5 K CA 1.117 57.593 56.287 0.314 0.000 0.962 5 K CB -0.255 32.347 32.500 0.170 0.000 0.759 5 K HN 0.246 nan 8.250 nan 0.000 0.469 6 K N 0.070 120.682 120.400 0.355 0.000 2.459 6 K HA 0.074 4.394 4.320 -0.000 0.000 0.193 6 K C 0.872 177.608 176.600 0.226 0.000 1.030 6 K CA 0.243 56.661 56.287 0.219 0.000 1.026 6 K CB 0.041 32.633 32.500 0.153 0.000 0.809 6 K HN 0.054 nan 8.250 nan 0.000 0.504 7 F N -0.146 119.881 119.950 0.128 0.000 2.502 7 F HA 0.017 4.544 4.527 -0.000 0.000 0.298 7 F C 0.294 175.867 175.800 -0.378 0.000 1.111 7 F CA 0.616 58.575 58.000 -0.069 0.000 1.445 7 F CB 0.146 39.044 39.000 -0.170 0.000 1.081 7 F HN -0.142 nan 8.300 nan 0.000 0.558 8 F N 0.151 120.270 119.950 0.281 0.000 2.660 8 F HA 0.358 4.885 4.527 -0.000 0.000 0.352 8 F C -1.908 173.837 175.800 -0.092 0.000 1.257 8 F CA -2.349 55.735 58.000 0.141 0.000 1.200 8 F CB 0.461 39.573 39.000 0.186 0.000 1.473 8 F HN -0.252 nan 8.300 nan 0.000 0.561 9 P HA -0.107 nan 4.420 nan 0.000 0.226 9 P C 0.466 177.397 177.300 -0.615 0.000 1.153 9 P CA 1.491 64.221 63.100 -0.617 0.000 0.777 9 P CB -0.013 30.948 31.700 -1.233 0.000 0.794 10 Y N -2.143 118.125 120.300 -0.053 0.000 2.453 10 Y HA 0.330 4.881 4.550 0.000 0.000 0.247 10 Y C 0.766 176.691 175.900 0.042 0.000 1.124 10 Y CA -0.136 57.953 58.100 -0.018 0.000 1.243 10 Y CB 0.538 38.982 38.460 -0.027 0.000 1.213 10 Y HN -0.236 nan 8.280 nan 0.000 0.523 11 S N -0.377 115.447 115.700 0.207 0.000 2.557 11 S HA 0.275 4.745 4.470 -0.000 0.000 0.291 11 S C 0.773 175.435 174.600 0.102 0.000 1.116 11 S CA -0.411 57.887 58.200 0.163 0.000 0.992 11 S CB 1.429 64.757 63.200 0.214 0.000 1.028 11 S HN 0.360 nan 8.310 nan 0.000 0.484 12 T N -0.025 114.560 114.554 0.051 0.000 3.037 12 T HA 0.192 4.542 4.350 -0.000 0.000 0.252 12 T C 0.260 174.948 174.700 -0.021 0.000 1.073 12 T CA 0.148 62.257 62.100 0.015 0.000 1.091 12 T CB -0.337 68.543 68.868 0.019 0.000 0.935 12 T HN 0.536 nan 8.240 nan 0.000 0.488 13 N N 1.252 119.944 118.700 -0.014 0.000 2.361 13 N HA 0.595 5.335 4.740 -0.000 0.000 0.302 13 N C -0.742 174.741 175.510 -0.045 0.000 1.074 13 N CA -1.051 51.983 53.050 -0.026 0.000 0.850 13 N CB 2.646 41.137 38.487 0.007 0.000 1.228 13 N HN 0.230 nan 8.380 nan 0.000 0.491 14 V N -1.046 118.829 119.914 -0.065 0.000 3.177 14 V HA 0.629 4.749 4.120 -0.000 0.000 0.319 14 V C -0.464 175.644 176.094 0.023 0.000 1.125 14 V CA -1.032 61.234 62.300 -0.056 0.000 1.029 14 V CB 1.099 32.844 31.823 -0.131 0.000 1.119 14 V HN 0.443 nan 8.190 nan 0.000 0.452 15 L N 0.914 122.171 121.223 0.057 0.000 2.334 15 L HA 0.678 5.018 4.340 -0.000 0.000 0.275 15 L C -0.137 176.843 176.870 0.184 0.000 1.036 15 L CA -0.602 54.320 54.840 0.136 0.000 0.807 15 L CB 1.719 43.893 42.059 0.191 0.000 1.231 15 L HN 0.825 nan 8.230 nan 0.000 0.438 16 K N 1.942 122.469 120.400 0.211 0.000 3.253 16 K HA 0.437 4.757 4.320 -0.000 0.000 0.174 16 K C 0.489 177.184 176.600 0.159 0.000 1.071 16 K CA 0.351 56.760 56.287 0.203 0.000 0.836 16 K CB 0.419 32.988 32.500 0.115 0.000 0.922 16 K HN 0.655 nan 8.250 nan 0.000 0.565 17 A N 1.289 123.987 122.820 -0.204 0.000 2.021 17 A HA -0.338 3.982 4.320 -0.000 0.000 0.307 17 A C 1.527 179.103 177.584 -0.013 0.000 3.940 17 A CA 2.711 54.669 52.037 -0.132 0.000 1.019 17 A CB -1.377 17.563 19.000 -0.100 0.000 0.595 17 A HN 1.085 nan 8.150 nan 0.000 0.467 18 A N -2.489 120.344 122.820 0.021 0.000 2.573 18 A HA 0.709 5.029 4.320 -0.000 0.000 0.269 18 A C 0.272 177.899 177.584 0.071 0.000 0.901 18 A CA 1.157 53.232 52.037 0.064 0.000 1.066 18 A CB -0.422 18.602 19.000 0.039 0.000 1.221 18 A HN 2.091 nan 8.150 nan 0.000 0.483 19 A N 0.343 123.210 122.820 0.079 0.000 2.387 19 A HA 0.852 5.172 4.320 -0.000 0.000 0.303 19 A C -1.075 176.564 177.584 0.092 0.000 1.145 19 A CA -0.135 51.944 52.037 0.071 0.000 0.801 19 A CB 1.169 20.198 19.000 0.049 0.000 1.342 19 A HN 0.510 nan 8.150 nan 0.000 0.440 20 D N -1.433 119.009 120.400 0.070 0.000 2.596 20 D HA 0.627 5.267 4.640 -0.000 0.000 0.234 20 D C -0.677 175.647 176.300 0.041 0.000 1.181 20 D CA -0.335 53.705 54.000 0.066 0.000 0.856 20 D CB 0.929 41.771 40.800 0.070 0.000 1.498 20 D HN 0.792 nan 8.370 nan 0.000 0.446 21 I N -2.851 117.736 120.570 0.028 0.000 3.042 21 I HA 0.883 5.053 4.170 -0.000 0.000 0.310 21 I C -0.431 175.681 176.117 -0.009 0.000 1.117 21 I CA -1.806 59.501 61.300 0.012 0.000 1.003 21 I CB 2.070 40.079 38.000 0.015 0.000 1.228 21 I HN 0.545 nan 8.210 nan 0.000 0.443 22 A N 3.135 125.949 122.820 -0.010 0.000 2.425 22 A HA 0.449 4.769 4.320 -0.000 0.000 0.249 22 A C -0.187 177.370 177.584 -0.045 0.000 1.084 22 A CA -0.363 51.662 52.037 -0.020 0.000 0.781 22 A CB 0.346 19.342 19.000 -0.007 0.000 1.019 22 A HN 0.761 nan 8.150 nan 0.000 0.490 23 L N 4.628 125.803 121.223 -0.079 0.000 2.660 23 L HA 0.154 4.493 4.340 -0.000 0.000 0.272 23 L C -1.609 175.225 176.870 -0.060 0.000 1.194 23 L CA -0.639 54.125 54.840 -0.127 0.000 0.945 23 L CB -0.323 41.641 42.059 -0.158 0.000 1.212 23 L HN 0.527 nan 8.230 nan 0.000 0.490 24 P HA 0.098 nan 4.420 nan 0.000 0.272 24 P C 0.261 177.562 177.300 0.002 0.000 1.223 24 P CA -0.092 62.999 63.100 -0.015 0.000 0.784 24 P CB 0.784 32.479 31.700 -0.008 0.000 0.923 25 S N 2.076 117.786 115.700 0.016 0.000 2.414 25 S HA -0.058 4.412 4.470 -0.000 0.000 0.227 25 S C 1.323 175.943 174.600 0.033 0.000 1.022 25 S CA 0.443 58.661 58.200 0.030 0.000 0.958 25 S CB -0.937 62.281 63.200 0.029 0.000 0.797 25 S HN 0.480 nan 8.310 nan 0.000 0.493 26 L N -0.260 120.981 121.223 0.029 0.000 4.291 26 L HA -0.192 4.148 4.340 -0.000 0.000 0.413 26 L C 0.633 177.527 176.870 0.039 0.000 1.162 26 L CA -0.183 54.678 54.840 0.036 0.000 0.961 26 L CB -2.739 39.343 42.059 0.039 0.000 2.095 26 L HN 0.597 nan 8.230 nan 0.000 0.838 27 A N 0.520 123.360 122.820 0.034 0.000 2.608 27 A HA 0.264 4.584 4.320 -0.000 0.000 0.246 27 A C 1.755 179.361 177.584 0.037 0.000 0.998 27 A CA 1.521 53.579 52.037 0.034 0.000 0.796 27 A CB -0.178 18.838 19.000 0.027 0.000 0.895 27 A HN 1.633 nan 8.150 nan 0.000 0.508 28 G N 2.082 110.907 108.800 0.041 0.000 2.205 28 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.269 28 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.269 28 G C 0.459 175.398 174.900 0.065 0.000 0.977 28 G CA 1.420 46.548 45.100 0.047 0.000 0.652 28 G HN 0.960 nan 8.290 nan 0.000 0.539 29 K N -0.031 120.413 120.400 0.074 0.000 2.127 29 K HA 0.551 4.871 4.320 -0.000 0.000 0.240 29 K C 0.176 176.851 176.600 0.126 0.000 1.024 29 K CA -0.183 56.175 56.287 0.118 0.000 0.918 29 K CB 0.606 33.182 32.500 0.126 0.000 1.108 29 K HN 0.066 nan 8.250 nan 0.000 0.485 30 T N 0.962 115.640 114.554 0.206 0.000 2.867 30 T HA 0.345 4.695 4.350 -0.000 0.000 0.282 30 T C -0.749 173.977 174.700 0.045 0.000 1.000 30 T CA -0.682 61.469 62.100 0.084 0.000 1.042 30 T CB 1.032 69.966 68.868 0.111 0.000 0.973 30 T HN 0.159 nan 8.240 nan 0.000 0.465 31 V N 3.883 123.713 119.914 -0.141 0.000 2.407 31 V HA 0.427 4.547 4.120 -0.000 0.000 0.291 31 V C -0.896 175.041 176.094 -0.263 0.000 1.018 31 V CA -0.942 61.300 62.300 -0.096 0.000 0.842 31 V CB 0.908 32.704 31.823 -0.045 0.000 0.996 31 V HN 0.786 nan 8.190 nan 0.000 0.426 32 F N 4.809 124.776 119.950 0.030 0.000 2.375 32 F HA 0.539 5.066 4.527 0.000 0.000 0.362 32 F C 0.137 175.858 175.800 -0.131 0.000 1.129 32 F CA -0.336 57.662 58.000 -0.005 0.000 1.154 32 F CB 0.487 39.439 39.000 -0.080 0.000 1.205 32 F HN 0.310 nan 8.300 nan 0.000 0.513 33 F N 2.971 122.896 119.950 -0.042 0.000 2.384 33 F HA 0.241 4.768 4.527 0.000 0.000 0.338 33 F C -0.298 175.419 175.800 -0.138 0.000 1.103 33 F CA -0.581 57.295 58.000 -0.207 0.000 1.157 33 F CB 0.745 39.423 39.000 -0.537 0.000 1.167 33 F HN 0.281 nan 8.300 nan 0.000 0.529 34 Y N 4.522 124.647 120.300 -0.292 0.000 2.526 34 Y HA 0.432 4.982 4.550 -0.000 0.000 0.328 34 Y C -1.575 174.204 175.900 -0.202 0.000 0.995 34 Y CA -2.043 55.943 58.100 -0.190 0.000 1.304 34 Y CB 0.042 38.334 38.460 -0.279 0.000 1.096 34 Y HN 0.371 nan 8.280 nan 0.000 0.499 35 F N 3.698 123.447 119.950 -0.334 0.000 2.424 35 F HA 0.558 5.085 4.527 -0.000 0.000 0.356 35 F C 0.710 176.026 175.800 -0.807 0.000 1.110 35 F CA 0.099 57.776 58.000 -0.538 0.000 1.161 35 F CB 1.370 40.019 39.000 -0.585 0.000 1.115 35 F HN 0.399 nan 8.300 nan 0.000 0.507 36 S N 2.063 117.438 115.700 -0.542 0.000 2.656 36 S HA 0.945 5.414 4.470 -0.000 0.000 0.273 36 S C -1.472 172.912 174.600 -0.361 0.000 1.168 36 S CA -0.237 57.644 58.200 -0.532 0.000 0.817 36 S CB 1.609 64.373 63.200 -0.726 0.000 1.146 36 S HN 0.979 nan 8.310 nan 0.000 0.475 37 A N 0.499 122.966 122.820 -0.588 0.000 2.597 37 A HA 0.609 4.929 4.320 -0.000 0.000 0.292 37 A C 0.409 177.228 177.584 -1.275 0.000 1.057 37 A CA 0.189 51.695 52.037 -0.885 0.000 0.674 37 A CB 0.408 18.687 19.000 -1.202 0.000 1.278 37 A HN 1.489 nan 8.150 nan 0.000 0.416 38 S N -0.089 114.882 115.700 -1.214 0.000 2.561 38 S HA -0.054 4.416 4.470 -0.000 0.000 0.225 38 S C 0.948 175.389 174.600 -0.265 0.000 0.977 38 S CA 1.130 58.835 58.200 -0.825 0.000 0.926 38 S CB -0.532 62.443 63.200 -0.376 0.000 0.769 38 S HN 1.194 nan 8.310 nan 0.000 0.533 39 W N 0.079 121.298 121.300 -0.135 0.000 3.330 39 W HA 0.519 5.179 4.660 -0.000 0.000 0.348 39 W C 0.030 176.541 176.519 -0.013 0.000 1.205 39 W CA -1.077 56.247 57.345 -0.035 0.000 1.841 39 W CB -1.003 28.460 29.460 0.005 0.000 1.084 39 W HN 0.293 nan 8.180 nan 0.000 0.665 40 C N 4.308 123.552 119.300 -0.094 0.000 2.264 40 C HA 0.357 4.817 4.460 -0.000 0.000 0.324 40 C C -0.736 174.257 174.990 0.004 0.000 1.267 40 C CA -1.962 57.029 59.018 -0.044 0.000 1.618 40 C CB 0.877 28.414 27.740 -0.338 0.000 2.278 40 C HN -0.091 nan 8.230 nan 0.000 0.499 41 P HA -0.012 nan 4.420 nan 0.000 0.215 41 P C -1.441 175.903 177.300 0.074 0.000 1.157 41 P CA 1.737 64.881 63.100 0.073 0.000 0.859 41 P CB -0.609 31.137 31.700 0.077 0.000 0.786 42 P HA -0.090 nan 4.420 nan 0.000 0.220 42 P C 1.049 178.426 177.300 0.127 0.000 1.148 42 P CA 1.172 64.312 63.100 0.067 0.000 0.803 42 P CB -0.548 31.165 31.700 0.021 0.000 0.782 43 C N -0.150 119.213 119.300 0.104 0.000 2.466 43 C HA -0.003 4.457 4.460 -0.000 0.000 0.278 43 C C 3.026 178.183 174.990 0.279 0.000 1.288 43 C CA 0.619 59.760 59.018 0.205 0.000 1.722 43 C CB -1.636 26.122 27.740 0.030 0.000 2.017 43 C HN 0.256 nan 8.230 nan 0.000 0.488 44 R N 1.139 121.747 120.500 0.180 0.000 2.096 44 R HA -0.107 4.233 4.340 -0.000 0.000 0.235 44 R C 2.104 178.503 176.300 0.167 0.000 1.127 44 R CA 1.734 57.942 56.100 0.180 0.000 0.968 44 R CB -0.303 30.072 30.300 0.125 0.000 0.861 44 R HN 0.484 nan 8.270 nan 0.000 0.440 45 A N -0.191 122.727 122.820 0.163 0.000 1.970 45 A HA -0.093 4.227 4.320 -0.000 0.000 0.216 45 A C 1.810 179.519 177.584 0.208 0.000 1.170 45 A CA 0.697 52.824 52.037 0.150 0.000 0.645 45 A CB -0.476 18.599 19.000 0.126 0.000 0.816 45 A HN 0.495 nan 8.150 nan 0.000 0.447 46 F N 1.031 121.035 119.950 0.090 0.000 2.335 46 F HA 0.008 4.535 4.527 -0.000 0.000 0.296 46 F C 2.296 178.150 175.800 0.090 0.000 1.091 46 F CA 1.701 59.744 58.000 0.073 0.000 1.399 46 F CB -0.721 38.328 39.000 0.081 0.000 1.067 46 F HN 0.168 nan 8.300 nan 0.000 0.520 47 T N 2.701 117.325 114.554 0.117 0.000 2.649 47 T HA -0.174 4.176 4.350 -0.000 0.000 0.268 47 T C -0.542 174.105 174.700 -0.089 0.000 1.036 47 T CA 2.413 64.540 62.100 0.045 0.000 1.157 47 T CB -1.413 67.602 68.868 0.245 0.000 0.861 47 T HN 0.254 nan 8.240 nan 0.000 0.445 48 P HA -0.030 nan 4.420 nan 0.000 0.216 48 P C 1.436 178.690 177.300 -0.076 0.000 1.153 48 P CA 1.233 64.302 63.100 -0.050 0.000 0.844 48 P CB -0.142 31.550 31.700 -0.014 0.000 0.787 49 Q N -0.815 118.914 119.800 -0.118 0.000 2.170 49 Q HA -0.125 4.215 4.340 -0.000 0.000 0.203 49 Q C 2.127 177.997 176.000 -0.216 0.000 0.976 49 Q CA 0.876 56.615 55.803 -0.107 0.000 0.858 49 Q CB -0.671 28.042 28.738 -0.043 0.000 0.907 49 Q HN 0.145 nan 8.270 nan 0.000 0.433 50 L N 0.197 121.089 121.223 -0.552 0.000 2.131 50 L HA -0.048 4.292 4.340 -0.000 0.000 0.206 50 L C 1.825 178.741 176.870 0.078 0.000 1.087 50 L CA 1.374 55.918 54.840 -0.494 0.000 0.767 50 L CB -0.103 41.376 42.059 -0.967 0.000 0.917 50 L HN 0.200 nan 8.230 nan 0.000 0.441 51 I N -0.547 120.081 120.570 0.097 0.000 2.252 51 I HA -0.239 3.931 4.170 -0.000 0.000 0.245 51 I C 1.886 178.115 176.117 0.187 0.000 1.102 51 I CA 1.104 62.493 61.300 0.148 0.000 1.385 51 I CB -0.415 37.524 38.000 -0.103 0.000 1.064 51 I HN 0.262 nan 8.210 nan 0.000 0.414 52 D N 0.707 121.177 120.400 0.116 0.000 2.097 52 D HA -0.227 4.413 4.640 -0.000 0.000 0.195 52 D C 1.899 178.312 176.300 0.188 0.000 0.989 52 D CA 1.362 55.431 54.000 0.115 0.000 0.827 52 D CB -0.403 40.448 40.800 0.085 0.000 0.966 52 D HN 0.269 nan 8.370 nan 0.000 0.456 53 F N 0.005 120.040 119.950 0.143 0.000 2.407 53 F HA -0.148 4.379 4.527 -0.000 0.000 0.299 53 F C 1.988 178.007 175.800 0.366 0.000 1.097 53 F CA 0.624 58.781 58.000 0.261 0.000 1.422 53 F CB -0.033 39.130 39.000 0.273 0.000 1.067 53 F HN -0.091 nan 8.300 nan 0.000 0.539 54 Y N 1.165 121.699 120.300 0.389 0.000 2.144 54 Y HA -0.065 4.484 4.550 -0.000 0.000 0.279 54 Y C 2.416 178.321 175.900 0.009 0.000 1.099 54 Y CA 1.903 60.201 58.100 0.330 0.000 1.087 54 Y CB -0.792 37.912 38.460 0.407 0.000 1.007 54 Y HN -0.155 nan 8.280 nan 0.000 0.482 55 K N 0.373 120.842 120.400 0.114 0.000 2.059 55 K HA -0.266 4.054 4.320 -0.000 0.000 0.212 55 K C 2.267 178.697 176.600 -0.284 0.000 1.050 55 K CA 1.423 57.617 56.287 -0.154 0.000 0.927 55 K CB -0.598 31.884 32.500 -0.029 0.000 0.714 55 K HN 0.468 nan 8.250 nan 0.000 0.447 56 A N 1.451 124.106 122.820 -0.274 0.000 1.859 56 A HA -0.223 4.097 4.320 -0.000 0.000 0.218 56 A C 1.689 178.848 177.584 -0.707 0.000 1.209 56 A CA 1.869 53.609 52.037 -0.495 0.000 0.639 56 A CB -0.624 17.978 19.000 -0.664 0.000 0.835 56 A HN 0.372 nan 8.150 nan 0.000 0.450 57 H N -1.974 116.824 119.070 -0.454 0.000 2.755 57 H HA 0.456 5.011 4.556 -0.000 0.000 0.273 57 H C 2.163 177.031 175.328 -0.768 0.000 1.055 57 H CA 0.472 56.190 56.048 -0.551 0.000 1.191 57 H CB -0.271 29.064 29.762 -0.711 0.000 1.536 57 H HN 0.545 nan 8.280 nan 0.000 0.529 58 A N 2.565 124.822 122.820 -0.939 0.000 1.849 58 A HA -0.270 4.050 4.320 -0.000 0.000 0.216 58 A C 2.446 179.476 177.584 -0.923 0.000 1.225 58 A CA 2.308 53.411 52.037 -1.556 0.000 0.653 58 A CB -0.415 17.734 19.000 -1.417 0.000 0.844 58 A HN 0.455 nan 8.150 nan 0.000 0.453 59 E N 0.504 120.342 120.200 -0.603 0.000 2.065 59 E HA -0.309 4.041 4.350 -0.000 0.000 0.201 59 E C 1.765 178.188 176.600 -0.296 0.000 1.016 59 E CA 2.233 58.413 56.400 -0.366 0.000 0.818 59 E CB -0.802 28.727 29.700 -0.286 0.000 0.749 59 E HN 0.489 nan 8.360 nan 0.000 0.453 60 K N 1.249 121.478 120.400 -0.286 0.000 1.991 60 K HA -0.117 4.203 4.320 -0.000 0.000 0.212 60 K C 1.981 178.453 176.600 -0.214 0.000 1.049 60 K CA 1.818 57.982 56.287 -0.204 0.000 0.932 60 K CB -0.118 32.287 32.500 -0.159 0.000 0.717 60 K HN -0.008 nan 8.250 nan 0.000 0.441 61 K N 0.823 121.040 120.400 -0.306 0.000 2.504 61 K HA -0.036 4.284 4.320 -0.000 0.000 0.195 61 K C 0.087 176.633 176.600 -0.091 0.000 1.036 61 K CA 0.356 56.454 56.287 -0.316 0.000 0.984 61 K CB -0.796 31.241 32.500 -0.772 0.000 0.788 61 K HN 0.333 nan 8.250 nan 0.000 0.488 62 N N 0.673 119.287 118.700 -0.145 0.000 2.648 62 N HA -0.208 4.532 4.740 -0.000 0.000 0.265 62 N C -1.265 174.355 175.510 0.184 0.000 1.100 62 N CA 0.447 53.473 53.050 -0.041 0.000 0.715 62 N CB -1.387 37.109 38.487 0.015 0.000 0.881 62 N HN 0.285 nan 8.380 nan 0.000 0.548 63 F N -1.032 118.993 119.950 0.125 0.000 2.613 63 F HA 0.908 5.435 4.527 -0.000 0.000 0.314 63 F C 0.013 175.970 175.800 0.262 0.000 1.075 63 F CA -1.216 56.951 58.000 0.278 0.000 0.945 63 F CB 1.593 40.958 39.000 0.608 0.000 1.310 63 F HN 0.020 nan 8.300 nan 0.000 0.467 64 E N 0.735 121.280 120.200 0.575 0.000 2.378 64 E HA 0.753 5.103 4.350 -0.000 0.000 0.265 64 E C -1.946 174.951 176.600 0.495 0.000 0.932 64 E CA -1.034 55.639 56.400 0.456 0.000 0.795 64 E CB 2.326 32.163 29.700 0.229 0.000 1.296 64 E HN 0.936 nan 8.360 nan 0.000 0.438 65 V N 2.720 122.821 119.914 0.311 0.000 2.808 65 V HA 0.777 4.897 4.120 -0.000 0.000 0.308 65 V C -1.744 174.213 176.094 -0.227 0.000 1.099 65 V CA -0.719 61.540 62.300 -0.068 0.000 0.920 65 V CB 1.678 33.235 31.823 -0.444 0.000 1.014 65 V HN 0.777 nan 8.190 nan 0.000 0.425 66 M N 6.743 126.129 119.600 -0.357 0.000 2.259 66 M HA 0.630 5.110 4.480 -0.000 0.000 0.304 66 M C -1.605 174.576 176.300 -0.198 0.000 1.019 66 M CA -0.713 54.433 55.300 -0.258 0.000 0.922 66 M CB 1.555 33.856 32.600 -0.499 0.000 1.600 66 M HN 0.794 nan 8.290 nan 0.000 0.433 67 L N 6.698 127.906 121.223 -0.025 0.000 2.313 67 L HA 0.552 4.892 4.340 -0.000 0.000 0.282 67 L C -1.444 175.441 176.870 0.026 0.000 1.092 67 L CA 0.293 55.166 54.840 0.055 0.000 0.831 67 L CB 0.129 42.302 42.059 0.191 0.000 1.159 67 L HN 0.583 nan 8.230 nan 0.000 0.442 68 I N 4.690 125.182 120.570 -0.130 0.000 2.354 68 I HA 0.250 4.420 4.170 -0.000 0.000 0.286 68 I C 0.261 176.448 176.117 0.116 0.000 1.007 68 I CA -0.209 61.052 61.300 -0.065 0.000 1.167 68 I CB 0.973 38.688 38.000 -0.476 0.000 1.320 68 I HN 0.657 nan 8.210 nan 0.000 0.458 69 S N 5.534 121.431 115.700 0.327 0.000 2.537 69 S HA 0.286 4.756 4.470 -0.000 0.000 0.275 69 S C -0.137 174.806 174.600 0.571 0.000 1.272 69 S CA -0.241 58.233 58.200 0.455 0.000 1.050 69 S CB 0.560 64.228 63.200 0.780 0.000 0.961 69 S HN 0.506 nan 8.310 nan 0.000 0.496 70 W N 2.866 124.287 121.300 0.202 0.000 3.325 70 W HA 0.337 4.997 4.660 -0.000 0.000 0.370 70 W C 0.183 176.952 176.519 0.416 0.000 1.169 70 W CA -1.450 56.056 57.345 0.269 0.000 1.874 70 W CB -0.696 28.891 29.460 0.212 0.000 1.076 70 W HN 0.632 nan 8.180 nan 0.000 0.684 71 D N 0.325 121.084 120.400 0.598 0.000 2.378 71 D HA -0.053 4.587 4.640 -0.000 0.000 0.238 71 D C 1.038 177.735 176.300 0.661 0.000 1.180 71 D CA 0.615 54.978 54.000 0.604 0.000 0.895 71 D CB 1.103 42.205 40.800 0.503 0.000 1.192 71 D HN 0.226 nan 8.370 nan 0.000 0.438 72 E N -0.364 120.149 120.200 0.522 0.000 2.230 72 E HA -0.031 4.319 4.350 -0.000 0.000 0.192 72 E C 0.324 177.098 176.600 0.291 0.000 0.987 72 E CA 0.406 57.018 56.400 0.353 0.000 0.841 72 E CB 0.277 30.093 29.700 0.193 0.000 0.783 72 E HN 0.374 nan 8.360 nan 0.000 0.481 73 S N -1.321 114.426 115.700 0.077 0.000 2.556 73 S HA 0.602 5.072 4.470 -0.000 0.000 0.271 73 S C 0.459 174.554 174.600 -0.841 0.000 1.135 73 S CA -0.480 57.579 58.200 -0.234 0.000 0.858 73 S CB 1.740 64.892 63.200 -0.080 0.000 1.114 73 S HN 0.025 nan 8.310 nan 0.000 0.468 74 A N 1.161 123.271 122.820 -1.183 0.000 1.933 74 A HA -0.061 4.259 4.320 -0.000 0.000 0.218 74 A C 1.829 179.255 177.584 -0.264 0.000 1.175 74 A CA 1.861 53.330 52.037 -0.947 0.000 0.628 74 A CB -1.001 17.747 19.000 -0.421 0.000 0.814 74 A HN 0.839 nan 8.150 nan 0.000 0.444 75 E N 1.310 121.411 120.200 -0.165 0.000 2.033 75 E HA -0.192 4.157 4.350 -0.000 0.000 0.199 75 E C 1.510 178.115 176.600 0.009 0.000 1.011 75 E CA 1.671 58.050 56.400 -0.034 0.000 0.815 75 E CB -0.640 29.053 29.700 -0.012 0.000 0.755 75 E HN 0.658 nan 8.360 nan 0.000 0.451 76 D N -0.231 120.175 120.400 0.010 0.000 2.144 76 D HA -0.123 4.517 4.640 -0.000 0.000 0.200 76 D C 1.897 178.298 176.300 0.169 0.000 0.978 76 D CA 0.551 54.604 54.000 0.088 0.000 0.833 76 D CB -0.440 40.429 40.800 0.116 0.000 0.961 76 D HN 0.166 nan 8.370 nan 0.000 0.470 77 F N 2.398 122.325 119.950 -0.039 0.000 2.091 77 F HA -0.233 4.294 4.527 -0.000 0.000 0.299 77 F C 2.211 178.119 175.800 0.180 0.000 1.103 77 F CA 1.592 59.670 58.000 0.131 0.000 1.228 77 F CB -0.055 38.987 39.000 0.070 0.000 0.984 77 F HN -0.247 nan 8.300 nan 0.000 0.477 78 K N 0.330 120.857 120.400 0.211 0.000 2.030 78 K HA -0.306 4.014 4.320 -0.000 0.000 0.222 78 K C 1.896 178.494 176.600 -0.002 0.000 1.056 78 K CA 2.397 58.749 56.287 0.109 0.000 0.957 78 K CB -0.633 31.952 32.500 0.142 0.000 0.727 78 K HN 0.353 nan 8.250 nan 0.000 0.452 79 D N -0.939 119.488 120.400 0.044 0.000 2.178 79 D HA -0.176 4.464 4.640 -0.000 0.000 0.201 79 D C 1.799 178.136 176.300 0.061 0.000 0.980 79 D CA 1.026 55.048 54.000 0.037 0.000 0.842 79 D CB -0.168 40.669 40.800 0.062 0.000 0.948 79 D HN 0.318 nan 8.370 nan 0.000 0.472 80 Y N 0.010 120.268 120.300 -0.069 0.000 2.286 80 Y HA -0.187 4.363 4.550 -0.000 0.000 0.293 80 Y C 2.029 177.874 175.900 -0.092 0.000 1.124 80 Y CA 0.810 58.872 58.100 -0.064 0.000 1.178 80 Y CB -0.432 38.008 38.460 -0.034 0.000 1.010 80 Y HN -0.072 nan 8.280 nan 0.000 0.536 81 Y N 0.329 120.331 120.300 -0.498 0.000 2.314 81 Y HA 0.115 4.665 4.550 0.000 0.000 0.294 81 Y C 2.380 178.036 175.900 -0.407 0.000 1.119 81 Y CA 0.873 58.636 58.100 -0.561 0.000 1.179 81 Y CB -0.949 37.081 38.460 -0.716 0.000 1.025 81 Y HN 0.078 nan 8.280 nan 0.000 0.541 82 A N 0.850 123.370 122.820 -0.500 0.000 2.171 82 A HA -0.300 4.020 4.320 -0.000 0.000 0.223 82 A C 2.078 179.384 177.584 -0.463 0.000 1.166 82 A CA 2.343 54.112 52.037 -0.448 0.000 0.668 82 A CB -0.579 18.288 19.000 -0.220 0.000 0.807 82 A HN 0.620 nan 8.150 nan 0.000 0.475 83 K N -1.637 118.478 120.400 -0.474 0.000 2.308 83 K HA 0.233 4.553 4.320 -0.000 0.000 0.197 83 K C 0.455 176.725 176.600 -0.550 0.000 1.049 83 K CA 0.121 56.159 56.287 -0.416 0.000 0.991 83 K CB 0.048 32.358 32.500 -0.317 0.000 0.836 83 K HN 0.508 nan 8.250 nan 0.000 0.500 84 M N 2.357 121.490 119.600 -0.778 0.000 2.241 84 M HA 0.071 4.551 4.480 -0.000 0.000 0.335 84 M C -1.711 173.956 176.300 -1.055 0.000 1.122 84 M CA -1.446 53.174 55.300 -1.134 0.000 1.164 84 M CB 0.333 32.142 32.600 -1.319 0.000 1.459 84 M HN -0.173 nan 8.290 nan 0.000 0.461 85 P HA 0.072 nan 4.420 nan 0.000 0.261 85 P C -0.917 176.275 177.300 -0.180 0.000 1.268 85 P CA 0.460 63.279 63.100 -0.468 0.000 0.833 85 P CB -0.028 31.584 31.700 -0.146 0.000 1.231 86 W N 0.251 121.455 121.300 -0.161 0.000 2.901 86 W HA 0.600 5.260 4.660 0.000 0.000 0.436 86 W C -0.482 176.137 176.519 0.166 0.000 1.613 86 W CA -1.262 56.055 57.345 -0.047 0.000 1.538 86 W CB -0.669 28.591 29.460 -0.333 0.000 1.983 86 W HN -0.401 nan 8.180 nan 0.000 0.692 87 L N 1.690 123.232 121.223 0.531 0.000 2.416 87 L HA 0.771 5.111 4.340 -0.000 0.000 0.262 87 L C 0.083 177.061 176.870 0.180 0.000 1.093 87 L CA -1.210 53.812 54.840 0.303 0.000 0.801 87 L CB 0.937 43.077 42.059 0.134 0.000 1.191 87 L HN 0.682 nan 8.230 nan 0.000 0.459 88 A N 1.614 124.394 122.820 -0.067 0.000 2.515 88 A HA 0.621 4.941 4.320 -0.000 0.000 0.298 88 A C -1.285 176.308 177.584 0.016 0.000 1.059 88 A CA -0.549 51.395 52.037 -0.155 0.000 0.698 88 A CB 1.632 20.321 19.000 -0.519 0.000 1.289 88 A HN 0.513 nan 8.150 nan 0.000 0.404 89 L N 2.522 123.826 121.223 0.135 0.000 2.380 89 L HA 0.528 4.868 4.340 -0.000 0.000 0.273 89 L C -2.340 174.608 176.870 0.131 0.000 1.138 89 L CA -1.279 53.676 54.840 0.192 0.000 0.832 89 L CB 0.347 42.598 42.059 0.320 0.000 1.124 89 L HN 0.386 nan 8.230 nan 0.000 0.454 90 P HA 0.022 nan 4.420 nan 0.000 0.271 90 P C 0.142 177.305 177.300 -0.228 0.000 1.216 90 P CA 0.047 63.135 63.100 -0.020 0.000 0.776 90 P CB 0.325 32.039 31.700 0.024 0.000 0.881 91 F N 3.201 122.702 119.950 -0.748 0.000 2.120 91 F HA -0.263 4.264 4.527 0.000 0.000 0.300 91 F C 1.599 177.225 175.800 -0.289 0.000 1.095 91 F CA 1.911 59.458 58.000 -0.755 0.000 1.249 91 F CB -0.271 38.211 39.000 -0.864 0.000 0.995 91 F HN 0.306 nan 8.300 nan 0.000 0.480 92 E N -0.439 119.691 120.200 -0.117 0.000 2.333 92 E HA -0.158 4.192 4.350 -0.000 0.000 0.198 92 E C 0.681 177.176 176.600 -0.174 0.000 1.007 92 E CA 0.935 57.272 56.400 -0.106 0.000 0.845 92 E CB -0.757 28.952 29.700 0.014 0.000 0.766 92 E HN 0.290 nan 8.360 nan 0.000 0.507 93 D N 0.610 120.913 120.400 -0.162 0.000 2.619 93 D HA 0.067 4.707 4.640 -0.000 0.000 0.224 93 D C 0.571 176.763 176.300 -0.181 0.000 1.133 93 D CA -0.110 53.826 54.000 -0.107 0.000 1.017 93 D CB 0.039 40.858 40.800 0.032 0.000 1.077 93 D HN -0.154 nan 8.370 nan 0.000 0.503 94 R N 1.590 121.928 120.500 -0.270 0.000 2.119 94 R HA -0.001 4.339 4.340 -0.000 0.000 0.222 94 R C 1.645 177.837 176.300 -0.179 0.000 1.088 94 R CA 0.603 56.540 56.100 -0.271 0.000 0.984 94 R CB 0.005 30.128 30.300 -0.296 0.000 0.884 94 R HN 0.361 nan 8.270 nan 0.000 0.447 95 K N -0.338 119.891 120.400 -0.285 0.000 2.097 95 K HA -0.066 4.254 4.320 -0.000 0.000 0.206 95 K C 2.082 178.559 176.600 -0.204 0.000 1.049 95 K CA 1.414 57.462 56.287 -0.400 0.000 0.933 95 K CB -0.281 31.629 32.500 -0.984 0.000 0.717 95 K HN 0.251 nan 8.250 nan 0.000 0.442 96 G N 1.289 110.039 108.800 -0.083 0.000 2.408 96 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.217 96 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.217 96 G C 1.390 176.458 174.900 0.280 0.000 1.150 96 G CA 0.424 45.688 45.100 0.273 0.000 0.776 96 G HN 0.132 nan 8.290 nan 0.000 0.542 97 M N 0.730 120.431 119.600 0.168 0.000 2.156 97 M HA 0.029 4.509 4.480 -0.000 0.000 0.264 97 M C 2.240 178.717 176.300 0.294 0.000 1.067 97 M CA 1.459 56.911 55.300 0.254 0.000 1.131 97 M CB -0.603 32.103 32.600 0.178 0.000 1.368 97 M HN 0.320 nan 8.290 nan 0.000 0.416 98 E N -0.399 119.901 120.200 0.166 0.000 2.085 98 E HA -0.243 4.107 4.350 -0.000 0.000 0.194 98 E C 1.800 178.523 176.600 0.205 0.000 0.994 98 E CA 1.688 58.172 56.400 0.141 0.000 0.801 98 E CB -0.467 29.261 29.700 0.046 0.000 0.743 98 E HN 0.542 nan 8.360 nan 0.000 0.453 99 F N 1.242 121.262 119.950 0.118 0.000 2.095 99 F HA -0.220 4.307 4.527 -0.000 0.000 0.298 99 F C 1.937 177.796 175.800 0.099 0.000 1.104 99 F CA 1.457 59.526 58.000 0.115 0.000 1.232 99 F CB -0.046 39.075 39.000 0.202 0.000 0.987 99 F HN -0.070 nan 8.300 nan 0.000 0.475 100 L N -1.026 120.378 121.223 0.302 0.000 2.240 100 L HA -0.138 4.201 4.340 -0.000 0.000 0.211 100 L C 2.268 179.437 176.870 0.498 0.000 1.106 100 L CA 1.268 56.302 54.840 0.324 0.000 0.793 100 L CB -0.770 41.580 42.059 0.486 0.000 0.927 100 L HN 0.124 nan 8.230 nan 0.000 0.446 101 T N -1.133 113.705 114.554 0.473 0.000 2.821 101 T HA -0.147 4.203 4.350 -0.000 0.000 0.267 101 T C 1.884 176.634 174.700 0.083 0.000 1.046 101 T CA 1.758 64.043 62.100 0.307 0.000 1.139 101 T CB -0.053 69.072 68.868 0.427 0.000 0.871 101 T HN 0.312 nan 8.240 nan 0.000 0.454 102 T N 0.897 115.456 114.554 0.009 0.000 2.777 102 T HA -0.007 4.343 4.350 -0.000 0.000 0.266 102 T C 2.231 176.811 174.700 -0.200 0.000 1.040 102 T CA 1.246 63.284 62.100 -0.103 0.000 1.141 102 T CB -0.709 68.072 68.868 -0.144 0.000 0.868 102 T HN 0.489 nan 8.240 nan 0.000 0.444 103 G N 0.190 108.795 108.800 -0.325 0.000 2.422 103 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.218 103 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.218 103 G C 0.933 175.551 174.900 -0.471 0.000 1.146 103 G CA 0.277 45.060 45.100 -0.529 0.000 0.769 103 G HN 0.495 nan 8.290 nan 0.000 0.547 104 F N 0.225 120.053 119.950 -0.204 0.000 2.693 104 F HA 0.259 4.786 4.527 0.000 0.000 0.303 104 F C 0.731 176.410 175.800 -0.201 0.000 1.097 104 F CA -0.440 57.456 58.000 -0.173 0.000 1.330 104 F CB 0.160 39.084 39.000 -0.127 0.000 1.067 104 F HN 0.044 nan 8.300 nan 0.000 0.565 105 D N 1.125 121.495 120.400 -0.050 0.000 2.735 105 D HA -0.180 4.460 4.640 -0.000 0.000 0.235 105 D C -0.725 175.534 176.300 -0.069 0.000 1.175 105 D CA 0.197 54.162 54.000 -0.059 0.000 0.683 105 D CB -0.745 40.021 40.800 -0.057 0.000 1.008 105 D HN -0.035 nan 8.370 nan 0.000 0.416 106 V N 2.043 121.889 119.914 -0.113 0.000 2.368 106 V HA 0.179 4.299 4.120 -0.000 0.000 0.266 106 V C 1.471 177.613 176.094 0.081 0.000 1.045 106 V CA 0.048 62.227 62.300 -0.202 0.000 0.899 106 V CB 1.565 33.019 31.823 -0.615 0.000 1.006 106 V HN 0.221 nan 8.190 nan 0.000 0.470 107 K N 2.548 122.975 120.400 0.044 0.000 2.358 107 K HA 0.249 4.569 4.320 -0.000 0.000 0.200 107 K C 0.327 177.089 176.600 0.270 0.000 1.030 107 K CA 0.186 56.578 56.287 0.174 0.000 1.097 107 K CB 0.742 33.285 32.500 0.072 0.000 0.862 107 K HN 0.797 nan 8.250 nan 0.000 0.534 108 S N -0.058 115.708 115.700 0.111 0.000 2.578 108 S HA 0.525 4.995 4.470 -0.000 0.000 0.272 108 S C -0.985 173.471 174.600 -0.240 0.000 1.145 108 S CA -1.302 56.953 58.200 0.091 0.000 0.835 108 S CB 0.861 64.099 63.200 0.064 0.000 1.104 108 S HN 0.185 nan 8.310 nan 0.000 0.458 109 I N -1.482 118.930 120.570 -0.263 0.000 2.846 109 I HA 0.774 4.944 4.170 -0.000 0.000 0.307 109 I C -2.759 173.235 176.117 -0.205 0.000 1.053 109 I CA -2.841 58.228 61.300 -0.384 0.000 1.050 109 I CB 1.963 39.572 38.000 -0.652 0.000 1.239 109 I HN 0.449 nan 8.210 nan 0.000 0.439 110 P HA 0.207 nan 4.420 nan 0.000 0.271 110 P C -0.697 176.498 177.300 -0.175 0.000 1.218 110 P CA 0.076 63.067 63.100 -0.181 0.000 0.780 110 P CB 1.100 32.801 31.700 0.001 0.000 0.901 111 T N 2.697 117.172 114.554 -0.131 0.000 2.881 111 T HA 0.477 4.827 4.350 -0.000 0.000 0.290 111 T C -0.994 173.802 174.700 0.160 0.000 1.000 111 T CA -0.309 61.750 62.100 -0.068 0.000 0.978 111 T CB 0.883 69.622 68.868 -0.216 0.000 0.997 111 T HN 0.256 nan 8.240 nan 0.000 0.443 112 L N 5.404 126.698 121.223 0.118 0.000 2.404 112 L HA 0.803 5.143 4.340 -0.000 0.000 0.272 112 L C -1.077 175.919 176.870 0.210 0.000 0.980 112 L CA -0.700 54.280 54.840 0.234 0.000 0.836 112 L CB 1.421 43.581 42.059 0.168 0.000 1.238 112 L HN 0.517 nan 8.230 nan 0.000 0.408 113 V N 1.547 121.608 119.914 0.245 0.000 2.709 113 V HA 1.031 5.151 4.120 -0.000 0.000 0.308 113 V C 0.012 176.227 176.094 0.201 0.000 1.062 113 V CA -0.286 62.136 62.300 0.203 0.000 0.901 113 V CB 1.417 33.312 31.823 0.120 0.000 1.003 113 V HN 0.878 nan 8.190 nan 0.000 0.425 114 G N 2.554 111.396 108.800 0.070 0.000 2.470 114 G HA2 0.711 4.671 3.960 -0.000 0.000 0.320 114 G HA3 0.711 4.671 3.960 -0.000 0.000 0.320 114 G C -0.653 174.174 174.900 -0.122 0.000 1.245 114 G CA -0.412 44.438 45.100 -0.416 0.000 0.935 114 G HN 1.745 nan 8.290 nan 0.000 0.476 115 V N -0.096 119.770 119.914 -0.080 0.000 2.769 115 V HA 0.681 4.801 4.120 -0.000 0.000 0.312 115 V C -0.180 175.913 176.094 -0.002 0.000 1.061 115 V CA -1.333 61.011 62.300 0.074 0.000 0.931 115 V CB 1.964 33.929 31.823 0.237 0.000 1.010 115 V HN 0.791 nan 8.190 nan 0.000 0.433 116 E N 2.455 122.674 120.200 0.032 0.000 2.180 116 E HA 0.514 4.864 4.350 -0.000 0.000 0.283 116 E C 1.142 177.766 176.600 0.039 0.000 1.061 116 E CA 0.207 56.624 56.400 0.029 0.000 0.861 116 E CB 1.612 31.332 29.700 0.034 0.000 1.056 116 E HN 0.992 nan 8.360 nan 0.000 0.407 117 A N 4.917 127.755 122.820 0.030 0.000 1.972 117 A HA -0.190 4.130 4.320 -0.000 0.000 0.219 117 A C 1.507 179.112 177.584 0.034 0.000 1.169 117 A CA 1.547 53.594 52.037 0.015 0.000 0.635 117 A CB -0.133 18.883 19.000 0.026 0.000 0.810 117 A HN 0.729 nan 8.150 nan 0.000 0.446 118 D N -0.898 119.530 120.400 0.047 0.000 2.277 118 D HA -0.052 4.588 4.640 -0.000 0.000 0.208 118 D C 2.172 178.510 176.300 0.064 0.000 0.962 118 D CA 1.559 55.591 54.000 0.053 0.000 0.865 118 D CB 0.150 40.977 40.800 0.046 0.000 0.939 118 D HN 0.588 nan 8.370 nan 0.000 0.510 119 S N -1.686 114.056 115.700 0.069 0.000 2.575 119 S HA 0.297 4.767 4.470 -0.000 0.000 0.230 119 S C 1.693 176.364 174.600 0.118 0.000 1.062 119 S CA 0.919 59.166 58.200 0.078 0.000 0.913 119 S CB 0.934 64.169 63.200 0.058 0.000 0.837 119 S HN 0.186 nan 8.310 nan 0.000 0.487 120 G N 1.865 110.753 108.800 0.145 0.000 2.159 120 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.256 120 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.256 120 G C -0.227 174.807 174.900 0.224 0.000 0.977 120 G CA 0.131 45.400 45.100 0.282 0.000 0.652 120 G HN 0.643 nan 8.290 nan 0.000 0.531 121 N N 0.017 118.790 118.700 0.121 0.000 2.530 121 N HA 0.468 5.207 4.740 -0.000 0.000 0.277 121 N C 0.356 175.919 175.510 0.088 0.000 1.168 121 N CA -0.418 52.677 53.050 0.075 0.000 0.979 121 N CB 1.139 39.653 38.487 0.046 0.000 1.141 121 N HN 0.197 nan 8.380 nan 0.000 0.459 122 I N 2.127 122.739 120.570 0.071 0.000 2.474 122 I HA 0.031 4.201 4.170 -0.000 0.000 0.287 122 I C 1.304 177.452 176.117 0.051 0.000 1.048 122 I CA -0.061 61.296 61.300 0.095 0.000 1.383 122 I CB 0.956 39.015 38.000 0.099 0.000 1.412 122 I HN 0.541 nan 8.210 nan 0.000 0.531 123 I N 3.105 123.693 120.570 0.031 0.000 2.628 123 I HA 0.010 4.180 4.170 -0.000 0.000 0.255 123 I C 0.820 176.946 176.117 0.016 0.000 1.119 123 I CA 0.892 62.192 61.300 0.000 0.000 1.448 123 I CB 0.423 38.386 38.000 -0.062 0.000 1.133 123 I HN 0.586 nan 8.210 nan 0.000 0.438 124 T N -0.838 113.741 114.554 0.041 0.000 3.291 124 T HA 0.189 4.538 4.350 -0.000 0.000 0.344 124 T C 0.230 174.995 174.700 0.109 0.000 1.293 124 T CA -0.299 61.851 62.100 0.084 0.000 1.108 124 T CB 1.055 70.007 68.868 0.140 0.000 1.231 124 T HN 0.182 nan 8.240 nan 0.000 0.474 125 T N 1.057 115.657 114.554 0.076 0.000 3.044 125 T HA 0.130 4.480 4.350 -0.000 0.000 0.260 125 T C 1.176 175.879 174.700 0.005 0.000 1.019 125 T CA 0.242 62.376 62.100 0.057 0.000 0.921 125 T CB 0.027 68.916 68.868 0.035 0.000 1.053 125 T HN 0.688 nan 8.240 nan 0.000 0.533 126 Q N 0.550 120.349 119.800 -0.002 0.000 2.247 126 Q HA 0.577 4.917 4.340 -0.000 0.000 0.204 126 Q C 1.920 177.790 176.000 -0.216 0.000 0.872 126 Q CA 0.149 55.891 55.803 -0.102 0.000 0.951 126 Q CB -0.029 28.657 28.738 -0.087 0.000 1.099 126 Q HN 0.402 nan 8.270 nan 0.000 0.501 127 A N 1.865 124.606 122.820 -0.131 0.000 2.015 127 A HA -0.157 4.163 4.320 -0.000 0.000 0.219 127 A C 2.195 179.535 177.584 -0.407 0.000 1.163 127 A CA 1.114 52.944 52.037 -0.346 0.000 0.646 127 A CB -0.559 18.439 19.000 -0.003 0.000 0.806 127 A HN 0.366 nan 8.150 nan 0.000 0.448 128 R N 0.330 120.649 120.500 -0.302 0.000 2.117 128 R HA -0.179 4.161 4.340 -0.000 0.000 0.243 128 R C 2.085 178.060 176.300 -0.542 0.000 1.143 128 R CA 2.443 58.225 56.100 -0.530 0.000 0.968 128 R CB -0.701 29.249 30.300 -0.583 0.000 0.863 128 R HN 0.642 nan 8.270 nan 0.000 0.444 129 T N -2.641 111.650 114.554 -0.438 0.000 3.044 129 T HA 0.066 4.416 4.350 -0.000 0.000 0.255 129 T C 1.837 176.253 174.700 -0.472 0.000 1.073 129 T CA 0.110 61.980 62.100 -0.383 0.000 1.125 129 T CB 0.119 68.817 68.868 -0.282 0.000 0.908 129 T HN 0.007 nan 8.240 nan 0.000 0.480 130 M N 1.333 120.462 119.600 -0.784 0.000 2.595 130 M HA 0.244 4.724 4.480 -0.000 0.000 0.248 130 M C 1.964 177.569 176.300 -1.158 0.000 1.119 130 M CA 0.263 54.847 55.300 -1.194 0.000 1.079 130 M CB -0.715 30.509 32.600 -2.295 0.000 1.472 130 M HN 0.202 nan 8.290 nan 0.000 0.501 131 V N 0.087 119.467 119.914 -0.891 0.000 2.591 131 V HA -0.136 3.984 4.120 -0.000 0.000 0.249 131 V C 2.453 178.432 176.094 -0.192 0.000 1.053 131 V CA 1.476 63.415 62.300 -0.601 0.000 1.068 131 V CB -0.545 31.019 31.823 -0.431 0.000 0.689 131 V HN 0.424 nan 8.190 nan 0.000 0.462 132 V N -0.821 119.014 119.914 -0.132 0.000 2.426 132 V HA -0.012 4.108 4.120 -0.000 0.000 0.242 132 V C 2.218 178.301 176.094 -0.019 0.000 1.036 132 V CA 1.915 64.211 62.300 -0.006 0.000 1.044 132 V CB -0.518 31.323 31.823 0.030 0.000 0.688 132 V HN 0.470 nan 8.190 nan 0.000 0.462 133 K N 0.502 120.844 120.400 -0.097 0.000 2.362 133 K HA -0.138 4.182 4.320 -0.000 0.000 0.200 133 K C 0.404 177.009 176.600 0.008 0.000 1.046 133 K CA 1.603 57.853 56.287 -0.063 0.000 0.952 133 K CB -0.059 32.367 32.500 -0.122 0.000 0.753 133 K HN 0.662 nan 8.250 nan 0.000 0.466 134 D N -0.036 120.395 120.400 0.052 0.000 2.552 134 D HA 0.149 4.789 4.640 -0.000 0.000 0.285 134 D C -1.941 174.614 176.300 0.425 0.000 1.206 134 D CA -1.886 52.277 54.000 0.272 0.000 0.826 134 D CB 1.515 42.600 40.800 0.474 0.000 1.179 134 D HN -0.035 nan 8.370 nan 0.000 0.508 135 P HA -0.067 nan 4.420 nan 0.000 0.223 135 P C 0.798 178.443 177.300 0.576 0.000 1.151 135 P CA 0.672 64.069 63.100 0.495 0.000 0.787 135 P CB 0.605 32.486 31.700 0.301 0.000 0.788 136 E N -0.394 120.030 120.200 0.374 0.000 2.435 136 E HA 0.148 4.498 4.350 -0.000 0.000 0.195 136 E C 1.231 177.786 176.600 -0.076 0.000 1.029 136 E CA 0.501 57.042 56.400 0.234 0.000 0.865 136 E CB -0.454 29.351 29.700 0.175 0.000 0.833 136 E HN 0.203 nan 8.360 nan 0.000 0.510 137 A N 0.708 123.628 122.820 0.165 0.000 2.969 137 A HA -0.310 4.010 4.320 -0.000 0.000 0.252 137 A C 1.339 178.882 177.584 -0.069 0.000 1.377 137 A CA 1.459 53.480 52.037 -0.026 0.000 0.859 137 A CB -2.204 16.236 19.000 -0.932 0.000 1.077 137 A HN 0.299 nan 8.150 nan 0.000 0.671 138 K N -0.636 119.797 120.400 0.055 0.000 2.031 138 K HA -0.082 4.237 4.320 -0.000 0.000 0.205 138 K C 0.698 177.313 176.600 0.026 0.000 1.049 138 K CA 1.707 58.019 56.287 0.041 0.000 0.939 138 K CB -0.154 32.396 32.500 0.084 0.000 0.717 138 K HN 0.597 nan 8.250 nan 0.000 0.438 139 D N -0.222 120.210 120.400 0.054 0.000 2.342 139 D HA 0.046 4.686 4.640 -0.000 0.000 0.221 139 D C -0.308 175.672 176.300 -0.532 0.000 1.101 139 D CA -0.205 53.774 54.000 -0.035 0.000 0.837 139 D CB -0.064 40.860 40.800 0.208 0.000 0.938 139 D HN 0.007 nan 8.370 nan 0.000 0.508 140 F N 2.448 121.868 119.950 -0.883 0.000 2.602 140 F HA 0.123 4.650 4.527 -0.000 0.000 0.367 140 F C -1.571 173.886 175.800 -0.571 0.000 1.126 140 F CA -1.524 55.733 58.000 -1.238 0.000 1.321 140 F CB 0.858 39.461 39.000 -0.661 0.000 1.094 140 F HN -0.047 nan 8.300 nan 0.000 0.594 141 P HA 0.059 nan 4.420 nan 0.000 0.240 141 P C -1.025 175.908 177.300 -0.610 0.000 1.854 141 P CA -0.104 61.994 63.100 -1.669 0.000 1.081 141 P CB -0.298 30.564 31.700 -1.397 0.000 1.646 142 W N -0.145 121.056 121.300 -0.165 0.000 7.223 142 W HA -0.146 4.513 4.660 -0.000 0.000 0.419 142 W C -2.114 174.357 176.519 -0.080 0.000 1.661 142 W CA -0.777 56.517 57.345 -0.086 0.000 1.173 142 W CB -2.392 27.020 29.460 -0.080 0.000 2.887 142 W HN 0.295 nan 8.180 nan 0.000 1.606 143 P HA 0.007 nan 4.420 nan 0.000 0.265 143 P C 0.522 177.856 177.300 0.057 0.000 1.193 143 P CA 0.960 64.081 63.100 0.035 0.000 0.765 143 P CB 0.815 32.517 31.700 0.004 0.000 0.823 144 N N 0.000 118.728 118.700 0.047 0.000 1.763 144 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 144 N CA 0.000 53.073 53.050 0.039 0.000 0.885 144 N CB 0.000 38.513 38.487 0.044 0.000 1.341 144 N HN 0.000 nan 8.380 nan 0.000 0.667