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 1w39_1_B DATA FIRST_RESID 1 DATA SEQUENCE MEIDKELAPQ DRTVTVATVL PAVPGPSPLT IKQPFQSEVL FAGTKDAEAS DATA SEQUENCE LTIANIDSVS TLTTFYRHAS LESLWVTIHP TLQAPTFPTT VGVCWVPAQS DATA SEQUENCE PVTPAQITKT YGGQIFCIGG AIQTLSPLIV KCPLEMMQPR VKDSIQYLDS DATA SEQUENCE PKLLISITAQ PTAPPASTCI ITVSGTLSMH SPLITDTST 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 0.000 176.294 176.300 -0.009 0.000 1.140 1 M CA 0.000 55.296 55.300 -0.007 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.007 0.000 1.302 2 E N 3.096 123.290 120.200 -0.009 0.000 2.243 2 E HA 0.835 5.185 4.350 -0.000 0.000 0.260 2 E C -0.774 175.818 176.600 -0.014 0.000 0.985 2 E CA -1.001 55.391 56.400 -0.013 0.000 0.858 2 E CB 2.064 31.757 29.700 -0.012 0.000 1.210 2 E HN 0.465 nan 8.360 nan 0.000 0.411 3 I N 1.784 122.343 120.570 -0.019 0.000 2.331 3 I HA 0.083 4.253 4.170 -0.000 0.000 0.292 3 I C -0.099 176.005 176.117 -0.022 0.000 0.998 3 I CA -0.669 60.618 61.300 -0.021 0.000 1.267 3 I CB 0.710 38.692 38.000 -0.030 0.000 1.386 3 I HN 0.708 nan 8.210 nan 0.000 0.476 4 D N 6.918 127.309 120.400 -0.015 0.000 2.885 4 D HA 0.096 4.736 4.640 -0.000 0.000 0.234 4 D C -0.033 176.252 176.300 -0.025 0.000 1.129 4 D CA 0.145 54.136 54.000 -0.014 0.000 0.991 4 D CB -0.230 40.570 40.800 -0.001 0.000 1.137 4 D HN 0.587 nan 8.370 nan 0.000 0.459 5 K N 0.037 120.414 120.400 -0.040 0.000 2.635 5 K HA 0.229 4.549 4.320 -0.000 0.000 0.266 5 K C -1.228 175.331 176.600 -0.068 0.000 1.033 5 K CA -0.879 55.372 56.287 -0.059 0.000 0.919 5 K CB 0.941 33.408 32.500 -0.055 0.000 1.289 5 K HN -0.037 nan 8.250 nan 0.000 0.463 6 E N 4.790 124.940 120.200 -0.082 0.000 2.156 6 E HA 0.292 4.642 4.350 -0.000 0.000 0.279 6 E C -0.991 175.546 176.600 -0.106 0.000 0.965 6 E CA -1.047 55.303 56.400 -0.083 0.000 0.789 6 E CB 0.794 30.445 29.700 -0.081 0.000 1.098 6 E HN 0.549 nan 8.360 nan 0.000 0.397 7 L N 1.957 123.131 121.223 -0.082 0.000 2.322 7 L HA 0.686 5.026 4.340 -0.000 0.000 0.281 7 L C -0.360 176.488 176.870 -0.036 0.000 1.014 7 L CA -1.132 53.665 54.840 -0.073 0.000 0.815 7 L CB 1.430 43.451 42.059 -0.063 0.000 1.247 7 L HN 0.447 nan 8.230 nan 0.000 0.421 8 A N 3.610 126.420 122.820 -0.016 0.000 2.511 8 A HA 0.738 5.058 4.320 -0.000 0.000 0.340 8 A C -2.397 175.273 177.584 0.142 0.000 1.396 8 A CA -1.268 50.825 52.037 0.093 0.000 0.887 8 A CB -0.161 18.973 19.000 0.223 0.000 1.145 8 A HN 0.616 nan 8.150 nan 0.000 0.497 9 P HA 0.023 nan 4.420 nan 0.000 0.271 9 P C -0.477 176.876 177.300 0.089 0.000 1.226 9 P CA 0.100 63.252 63.100 0.085 0.000 0.765 9 P CB 0.728 32.452 31.700 0.040 0.000 0.835 10 Q N 3.101 122.971 119.800 0.116 0.000 2.304 10 Q HA 0.079 4.419 4.340 -0.000 0.000 0.260 10 Q C -0.107 175.904 176.000 0.018 0.000 0.965 10 Q CA -0.545 55.306 55.803 0.079 0.000 0.898 10 Q CB 0.407 29.252 28.738 0.179 0.000 1.196 10 Q HN 0.418 nan 8.270 nan 0.000 0.402 11 D N 4.397 124.743 120.400 -0.089 0.000 2.455 11 D HA 0.016 4.656 4.640 -0.000 0.000 0.241 11 D C 0.226 176.542 176.300 0.027 0.000 1.138 11 D CA 0.362 54.303 54.000 -0.097 0.000 0.877 11 D CB 0.684 41.300 40.800 -0.307 0.000 1.187 11 D HN 0.597 nan 8.370 nan 0.000 0.451 12 R N 0.016 120.611 120.500 0.158 0.000 3.024 12 R HA 0.800 5.140 4.340 -0.000 0.000 0.224 12 R C -0.377 176.090 176.300 0.279 0.000 1.490 12 R CA -0.904 55.329 56.100 0.222 0.000 1.057 12 R CB 1.197 31.564 30.300 0.111 0.000 1.723 12 R HN 0.391 nan 8.270 nan 0.000 0.520 13 T N -0.472 114.172 114.554 0.150 0.000 3.128 13 T HA 0.173 4.523 4.350 -0.000 0.000 0.363 13 T C -1.355 173.365 174.700 0.033 0.000 1.610 13 T CA -0.691 61.447 62.100 0.064 0.000 1.126 13 T CB 1.419 70.275 68.868 -0.021 0.000 1.416 13 T HN 0.385 nan 8.240 nan 0.000 0.480 14 V N 4.770 124.691 119.914 0.012 0.000 2.452 14 V HA 0.337 4.457 4.120 -0.000 0.000 0.286 14 V C 0.520 176.614 176.094 0.000 0.000 0.995 14 V CA 0.689 62.992 62.300 0.005 0.000 1.116 14 V CB 0.238 32.060 31.823 -0.001 0.000 0.954 14 V HN 0.991 nan 8.190 nan 0.000 0.473 15 T N 4.291 118.848 114.554 0.005 0.000 3.348 15 T HA 0.320 4.670 4.350 -0.000 0.000 0.328 15 T C -0.145 174.555 174.700 0.001 0.000 0.913 15 T CA -0.450 61.652 62.100 0.003 0.000 1.043 15 T CB 1.203 70.077 68.868 0.011 0.000 1.021 15 T HN 0.647 nan 8.240 nan 0.000 0.461 16 V N 1.057 120.969 119.914 -0.003 0.000 3.766 16 V HA 0.919 5.039 4.120 -0.000 0.000 0.286 16 V C 0.272 176.362 176.094 -0.008 0.000 1.055 16 V CA -0.520 61.775 62.300 -0.008 0.000 1.060 16 V CB 0.518 32.337 31.823 -0.006 0.000 1.210 16 V HN 1.096 nan 8.190 nan 0.000 0.457 17 A N 0.403 123.213 122.820 -0.017 0.000 2.512 17 A HA 0.666 4.986 4.320 -0.000 0.000 0.294 17 A C -0.174 177.395 177.584 -0.026 0.000 1.054 17 A CA -0.066 51.959 52.037 -0.020 0.000 0.756 17 A CB 0.710 19.683 19.000 -0.045 0.000 1.293 17 A HN 1.731 nan 8.150 nan 0.000 0.395 18 T N -0.887 113.671 114.554 0.007 0.000 2.698 18 T HA 0.668 5.018 4.350 -0.000 0.000 0.295 18 T C 0.157 174.863 174.700 0.010 0.000 1.007 18 T CA 0.005 62.120 62.100 0.024 0.000 0.980 18 T CB 1.348 70.253 68.868 0.061 0.000 1.036 18 T HN 2.157 nan 8.240 nan 0.000 0.526 19 V N 0.821 120.774 119.914 0.064 0.000 2.915 19 V HA 0.245 4.365 4.120 -0.000 0.000 0.273 19 V C -0.990 175.215 176.094 0.185 0.000 1.538 19 V CA -1.255 61.100 62.300 0.092 0.000 0.946 19 V CB 1.765 33.464 31.823 -0.207 0.000 1.183 19 V HN 1.072 nan 8.190 nan 0.000 0.446 20 L N 8.754 130.196 121.223 0.364 0.000 2.776 20 L HA 0.143 4.483 4.340 -0.000 0.000 0.283 20 L C -1.639 175.294 176.870 0.105 0.000 1.194 20 L CA 0.461 55.422 54.840 0.201 0.000 0.947 20 L CB 0.310 42.492 42.059 0.206 0.000 1.255 20 L HN 0.651 nan 8.230 nan 0.000 0.481 21 P HA 0.107 nan 4.420 nan 0.000 0.271 21 P C -0.731 176.576 177.300 0.011 0.000 1.218 21 P CA -0.655 62.462 63.100 0.028 0.000 0.780 21 P CB 0.645 32.359 31.700 0.024 0.000 0.901 22 A N 3.256 126.073 122.820 -0.005 0.000 2.561 22 A HA 0.065 4.385 4.320 -0.000 0.000 0.251 22 A C 0.614 178.191 177.584 -0.013 0.000 1.062 22 A CA -0.182 51.842 52.037 -0.022 0.000 0.761 22 A CB -0.615 18.368 19.000 -0.029 0.000 0.986 22 A HN 0.518 nan 8.150 nan 0.000 0.510 23 V N 6.302 126.209 119.914 -0.011 0.000 2.673 23 V HA 0.243 4.363 4.120 -0.000 0.000 0.303 23 V C -1.450 174.644 176.094 -0.000 0.000 1.046 23 V CA -1.495 60.808 62.300 0.005 0.000 1.126 23 V CB 0.486 32.322 31.823 0.022 0.000 0.934 23 V HN 0.932 nan 8.190 nan 0.000 0.487 24 P HA 0.405 nan 4.420 nan 0.000 0.262 24 P C -0.038 177.263 177.300 0.001 0.000 1.182 24 P CA 0.772 63.873 63.100 0.001 0.000 0.761 24 P CB 0.429 32.132 31.700 0.004 0.000 0.795 25 G N 3.149 111.946 108.800 -0.005 0.000 2.356 25 G HA2 0.321 4.281 3.960 -0.000 0.000 0.300 25 G HA3 0.321 4.281 3.960 -0.000 0.000 0.300 25 G C -3.176 171.715 174.900 -0.014 0.000 1.331 25 G CA -0.878 44.219 45.100 -0.005 0.000 0.905 25 G HN 0.635 nan 8.290 nan 0.000 0.587 26 P HA 0.555 nan 4.420 nan 0.000 0.281 26 P C 0.321 177.599 177.300 -0.037 0.000 1.249 26 P CA -0.204 62.883 63.100 -0.021 0.000 0.810 26 P CB 1.588 33.280 31.700 -0.013 0.000 1.008 27 S N 1.878 117.552 115.700 -0.044 0.000 2.558 27 S HA 0.171 4.641 4.470 -0.000 0.000 0.287 27 S C -1.843 172.711 174.600 -0.076 0.000 1.321 27 S CA -0.595 57.563 58.200 -0.069 0.000 1.048 27 S CB -0.680 62.486 63.200 -0.056 0.000 0.844 27 S HN 0.427 nan 8.310 nan 0.000 0.512 28 P HA 0.406 nan 4.420 nan 0.000 0.298 28 P C -0.837 176.411 177.300 -0.087 0.000 1.341 28 P CA -0.971 62.063 63.100 -0.110 0.000 0.988 28 P CB 0.751 32.342 31.700 -0.183 0.000 1.265 29 L N 0.872 122.084 121.223 -0.019 0.000 2.492 29 L HA 0.303 4.643 4.340 -0.000 0.000 0.280 29 L C 1.140 178.028 176.870 0.031 0.000 1.240 29 L CA 1.399 56.245 54.840 0.011 0.000 0.831 29 L CB -0.265 41.819 42.059 0.041 0.000 1.100 29 L HN 0.709 nan 8.230 nan 0.000 0.505 30 T N 1.466 116.039 114.554 0.031 0.000 2.886 30 T HA 0.640 4.990 4.350 -0.000 0.000 0.330 30 T C -1.085 173.612 174.700 -0.004 0.000 1.488 30 T CA -0.544 61.580 62.100 0.040 0.000 1.054 30 T CB 1.239 70.152 68.868 0.076 0.000 1.348 30 T HN 0.307 nan 8.240 nan 0.000 0.489 31 I N 0.286 120.820 120.570 -0.061 0.000 3.145 31 I HA 0.770 4.940 4.170 -0.000 0.000 0.313 31 I C -0.717 175.371 176.117 -0.049 0.000 1.122 31 I CA -1.188 60.083 61.300 -0.047 0.000 0.987 31 I CB 1.682 39.657 38.000 -0.043 0.000 1.236 31 I HN 0.634 nan 8.210 nan 0.000 0.453 32 K N 1.687 122.083 120.400 -0.007 0.000 2.378 32 K HA 0.625 4.945 4.320 -0.000 0.000 0.252 32 K C -1.180 175.447 176.600 0.044 0.000 0.931 32 K CA -0.900 55.397 56.287 0.016 0.000 0.794 32 K CB 1.915 34.429 32.500 0.024 0.000 1.181 32 K HN 0.449 nan 8.250 nan 0.000 0.425 33 Q N 3.109 122.957 119.800 0.078 0.000 2.310 33 Q HA 0.380 4.720 4.340 -0.000 0.000 0.270 33 Q C -2.565 173.535 176.000 0.167 0.000 1.025 33 Q CA -1.970 53.907 55.803 0.122 0.000 0.772 33 Q CB 2.188 31.017 28.738 0.150 0.000 1.253 33 Q HN 0.423 nan 8.270 nan 0.000 0.450 34 P HA 0.562 nan 4.420 nan 0.000 0.278 34 P C -0.826 176.559 177.300 0.141 0.000 1.266 34 P CA -0.359 62.771 63.100 0.051 0.000 0.807 34 P CB 0.837 32.556 31.700 0.031 0.000 1.094 35 F N -2.950 116.983 119.950 -0.028 0.000 2.746 35 F HA 0.545 5.072 4.527 -0.000 0.000 0.311 35 F C -1.992 173.736 175.800 -0.121 0.000 1.135 35 F CA -0.966 57.002 58.000 -0.053 0.000 0.954 35 F CB 1.275 40.250 39.000 -0.042 0.000 1.276 35 F HN 0.374 nan 8.300 nan 0.000 0.440 36 Q N 2.531 122.436 119.800 0.174 0.000 2.263 36 Q HA 0.675 5.015 4.340 -0.000 0.000 0.266 36 Q C -1.886 174.174 176.000 0.101 0.000 1.002 36 Q CA -0.565 55.264 55.803 0.044 0.000 0.790 36 Q CB 2.289 31.002 28.738 -0.041 0.000 1.272 36 Q HN 1.105 nan 8.270 nan 0.000 0.435 37 S N 2.288 118.041 115.700 0.089 0.000 2.536 37 S HA 0.489 4.959 4.470 -0.000 0.000 0.287 37 S C -0.718 173.856 174.600 -0.044 0.000 1.101 37 S CA -0.946 57.268 58.200 0.022 0.000 0.950 37 S CB 1.732 64.944 63.200 0.020 0.000 1.056 37 S HN 0.648 nan 8.310 nan 0.000 0.481 38 E N 1.195 121.336 120.200 -0.097 0.000 2.344 38 E HA 0.211 4.561 4.350 -0.000 0.000 0.270 38 E C 0.088 176.600 176.600 -0.146 0.000 1.021 38 E CA -0.377 55.903 56.400 -0.201 0.000 0.887 38 E CB 1.454 30.974 29.700 -0.300 0.000 0.997 38 E HN 0.452 nan 8.360 nan 0.000 0.429 39 V N 4.494 124.316 119.914 -0.154 0.000 3.307 39 V HA 0.234 4.354 4.120 -0.000 0.000 0.244 39 V C 0.116 176.152 176.094 -0.096 0.000 1.196 39 V CA 0.560 62.805 62.300 -0.092 0.000 1.132 39 V CB 0.422 32.209 31.823 -0.061 0.000 0.875 39 V HN 0.495 nan 8.190 nan 0.000 0.468 40 L N -1.640 119.488 121.223 -0.158 0.000 2.600 40 L HA 0.508 4.848 4.340 -0.000 0.000 0.257 40 L C -1.891 174.887 176.870 -0.154 0.000 1.048 40 L CA -0.679 54.107 54.840 -0.089 0.000 0.869 40 L CB 2.922 44.960 42.059 -0.034 0.000 1.482 40 L HN 0.010 nan 8.230 nan 0.000 0.408 41 F N 1.325 121.273 119.950 -0.003 0.000 3.167 41 F HA 0.605 5.132 4.527 -0.000 0.000 0.389 41 F C 0.115 175.909 175.800 -0.010 0.000 1.233 41 F CA -0.461 57.535 58.000 -0.007 0.000 1.238 41 F CB 1.322 40.313 39.000 -0.015 0.000 1.971 41 F HN 0.425 nan 8.300 nan 0.000 0.651 42 A N 0.450 123.381 122.820 0.186 0.000 2.793 42 A HA 0.919 5.239 4.320 -0.000 0.000 0.236 42 A C 0.981 178.604 177.584 0.065 0.000 1.242 42 A CA -0.217 51.879 52.037 0.098 0.000 0.885 42 A CB 0.850 19.889 19.000 0.065 0.000 1.436 42 A HN 1.336 nan 8.150 nan 0.000 0.483 43 G N -2.541 106.278 108.800 0.033 0.000 2.284 43 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.201 43 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.201 43 G C 0.848 175.723 174.900 -0.042 0.000 0.998 43 G CA 1.238 46.346 45.100 0.013 0.000 0.651 43 G HN 1.725 nan 8.290 nan 0.000 0.489 44 T N -1.295 113.229 114.554 -0.051 0.000 3.037 44 T HA 0.446 4.796 4.350 -0.000 0.000 0.252 44 T C 0.660 175.330 174.700 -0.050 0.000 1.073 44 T CA 1.276 63.325 62.100 -0.086 0.000 1.091 44 T CB 0.207 69.019 68.868 -0.093 0.000 0.935 44 T HN 1.026 nan 8.240 nan 0.000 0.488 45 K N 0.859 121.246 120.400 -0.022 0.000 2.543 45 K HA 0.533 4.853 4.320 -0.000 0.000 0.255 45 K C -2.256 174.344 176.600 0.000 0.000 0.934 45 K CA -0.966 55.314 56.287 -0.012 0.000 0.810 45 K CB 1.124 33.616 32.500 -0.013 0.000 1.315 45 K HN -0.250 nan 8.250 nan 0.000 0.433 46 D N 1.214 121.616 120.400 0.003 0.000 2.533 46 D HA 0.325 4.965 4.640 -0.000 0.000 0.236 46 D C -0.654 175.648 176.300 0.004 0.000 1.137 46 D CA 1.161 55.165 54.000 0.006 0.000 0.867 46 D CB 0.854 41.657 40.800 0.005 0.000 1.170 46 D HN 0.775 nan 8.370 nan 0.000 0.474 47 A N 2.333 125.156 122.820 0.005 0.000 2.565 47 A HA 0.483 4.803 4.320 -0.000 0.000 0.298 47 A C -0.892 176.692 177.584 0.000 0.000 1.062 47 A CA -1.024 51.016 52.037 0.004 0.000 0.723 47 A CB 1.071 20.076 19.000 0.009 0.000 1.282 47 A HN 0.554 nan 8.150 nan 0.000 0.400 48 E N 1.096 121.293 120.200 -0.005 0.000 2.249 48 E HA 0.868 5.218 4.350 -0.000 0.000 0.263 48 E C -0.290 176.302 176.600 -0.014 0.000 0.950 48 E CA -0.806 55.587 56.400 -0.012 0.000 0.827 48 E CB 2.242 31.933 29.700 -0.015 0.000 1.220 48 E HN 1.582 nan 8.360 nan 0.000 0.411 49 A N 0.841 123.646 122.820 -0.024 0.000 2.488 49 A HA 0.537 4.857 4.320 -0.000 0.000 0.298 49 A C -1.015 176.547 177.584 -0.036 0.000 1.044 49 A CA -0.690 51.331 52.037 -0.026 0.000 0.693 49 A CB 2.147 21.130 19.000 -0.029 0.000 1.272 49 A HN 0.425 nan 8.150 nan 0.000 0.402 50 S N 3.061 118.746 115.700 -0.024 0.000 2.216 50 S HA 0.474 4.944 4.470 -0.000 0.000 0.156 50 S C -0.502 174.095 174.600 -0.004 0.000 1.665 50 S CA -0.616 57.572 58.200 -0.020 0.000 1.262 50 S CB -0.510 62.684 63.200 -0.010 0.000 1.207 50 S HN 1.034 nan 8.310 nan 0.000 0.427 51 L N 1.321 122.541 121.223 -0.005 0.000 2.360 51 L HA 0.715 5.055 4.340 -0.000 0.000 0.271 51 L C -0.133 176.766 176.870 0.049 0.000 1.057 51 L CA -0.415 54.434 54.840 0.015 0.000 0.803 51 L CB -0.084 41.979 42.059 0.007 0.000 1.207 51 L HN 0.212 nan 8.230 nan 0.000 0.445 52 T N 3.734 118.320 114.554 0.053 0.000 2.727 52 T HA 0.300 4.650 4.350 -0.000 0.000 0.298 52 T C 1.821 176.571 174.700 0.082 0.000 0.942 52 T CA -0.446 61.701 62.100 0.079 0.000 0.997 52 T CB 0.735 69.638 68.868 0.058 0.000 0.917 52 T HN 0.420 nan 8.240 nan 0.000 0.487 53 I N 2.402 123.057 120.570 0.141 0.000 2.479 53 I HA -0.216 3.954 4.170 -0.000 0.000 0.258 53 I C 2.503 178.649 176.117 0.048 0.000 1.165 53 I CA 0.996 62.375 61.300 0.131 0.000 1.422 53 I CB -1.559 36.568 38.000 0.212 0.000 1.087 53 I HN 0.685 nan 8.210 nan 0.000 0.441 54 A N 0.346 123.194 122.820 0.047 0.000 2.067 54 A HA -0.122 4.198 4.320 -0.000 0.000 0.219 54 A C 1.722 179.296 177.584 -0.017 0.000 1.158 54 A CA 1.291 53.339 52.037 0.018 0.000 0.661 54 A CB -0.342 18.682 19.000 0.039 0.000 0.801 54 A HN 0.467 nan 8.150 nan 0.000 0.452 55 N N -0.097 118.593 118.700 -0.017 0.000 2.291 55 N HA 0.204 4.944 4.740 -0.000 0.000 0.244 55 N C -0.278 175.200 175.510 -0.053 0.000 1.216 55 N CA -0.108 52.919 53.050 -0.037 0.000 0.879 55 N CB 0.486 38.960 38.487 -0.021 0.000 1.167 55 N HN 0.663 nan 8.380 nan 0.000 0.515 56 I N -0.381 120.148 120.570 -0.068 0.000 2.416 56 I HA 0.128 4.298 4.170 -0.000 0.000 0.288 56 I C 1.298 177.341 176.117 -0.123 0.000 1.051 56 I CA -0.690 60.565 61.300 -0.076 0.000 1.375 56 I CB 0.767 38.734 38.000 -0.054 0.000 1.407 56 I HN -0.090 nan 8.210 nan 0.000 0.516 57 D N 4.148 124.495 120.400 -0.089 0.000 3.348 57 D HA -0.393 4.247 4.640 -0.000 0.000 0.303 57 D C 1.541 177.762 176.300 -0.132 0.000 1.138 57 D CA 2.534 56.481 54.000 -0.089 0.000 1.017 57 D CB -0.897 39.870 40.800 -0.055 0.000 1.037 57 D HN 0.684 nan 8.370 nan 0.000 0.525 58 S N 0.098 115.707 115.700 -0.150 0.000 2.389 58 S HA -0.165 4.305 4.470 -0.000 0.000 0.231 58 S C 2.255 176.629 174.600 -0.377 0.000 1.052 58 S CA 1.729 59.807 58.200 -0.203 0.000 1.053 58 S CB -0.422 62.683 63.200 -0.159 0.000 0.886 58 S HN 0.354 nan 8.310 nan 0.000 0.456 59 V N 0.326 119.931 119.914 -0.515 0.000 2.300 59 V HA -0.059 4.061 4.120 -0.000 0.000 0.241 59 V C 2.424 178.382 176.094 -0.226 0.000 1.034 59 V CA 1.598 63.605 62.300 -0.487 0.000 1.021 59 V CB -0.943 30.594 31.823 -0.476 0.000 0.662 59 V HN 0.534 nan 8.190 nan 0.000 0.458 60 S N 0.521 116.113 115.700 -0.179 0.000 2.409 60 S HA -0.311 4.159 4.470 -0.000 0.000 0.237 60 S C 2.119 176.648 174.600 -0.118 0.000 1.060 60 S CA 2.874 61.000 58.200 -0.123 0.000 1.052 60 S CB -0.414 62.725 63.200 -0.101 0.000 0.871 60 S HN 0.870 nan 8.310 nan 0.000 0.465 61 T N -0.769 113.721 114.554 -0.107 0.000 2.976 61 T HA 0.210 4.560 4.350 -0.000 0.000 0.257 61 T C 1.892 176.576 174.700 -0.027 0.000 1.051 61 T CA 0.676 62.728 62.100 -0.079 0.000 1.141 61 T CB -0.509 68.337 68.868 -0.037 0.000 0.881 61 T HN 0.368 nan 8.240 nan 0.000 0.461 62 L N 2.004 123.223 121.223 -0.008 0.000 2.083 62 L HA -0.049 4.291 4.340 -0.000 0.000 0.209 62 L C 3.229 180.203 176.870 0.174 0.000 1.083 62 L CA 1.859 56.759 54.840 0.099 0.000 0.752 62 L CB -0.946 41.151 42.059 0.062 0.000 0.899 62 L HN 0.556 nan 8.230 nan 0.000 0.433 63 T N -4.604 109.994 114.554 0.073 0.000 3.067 63 T HA -0.113 4.237 4.350 -0.000 0.000 0.261 63 T C 1.837 176.528 174.700 -0.016 0.000 1.110 63 T CA 0.942 63.115 62.100 0.122 0.000 1.113 63 T CB -0.647 68.245 68.868 0.040 0.000 0.917 63 T HN 0.459 nan 8.240 nan 0.000 0.499 64 T N -0.000 114.447 114.554 -0.179 0.000 2.792 64 T HA -0.182 4.168 4.350 -0.000 0.000 0.268 64 T C 1.046 175.368 174.700 -0.629 0.000 1.059 64 T CA 1.139 62.974 62.100 -0.441 0.000 1.136 64 T CB -1.011 67.449 68.868 -0.680 0.000 0.846 64 T HN 0.484 nan 8.240 nan 0.000 0.489 65 F N 0.342 120.099 119.950 -0.321 0.000 2.641 65 F HA 0.477 5.004 4.527 -0.000 0.000 0.302 65 F C -0.117 175.177 175.800 -0.844 0.000 1.098 65 F CA -1.355 56.308 58.000 -0.561 0.000 1.318 65 F CB 0.063 38.664 39.000 -0.665 0.000 1.035 65 F HN 0.114 nan 8.300 nan 0.000 0.551 66 Y N -1.372 118.966 120.300 0.064 0.000 2.576 66 Y HA 0.499 5.049 4.550 -0.000 0.000 0.346 66 Y C 1.050 176.889 175.900 -0.101 0.000 1.018 66 Y CA -1.835 56.267 58.100 0.005 0.000 1.050 66 Y CB 1.166 39.628 38.460 0.004 0.000 1.280 66 Y HN -0.288 nan 8.280 nan 0.000 0.474 67 R N -0.423 120.055 120.500 -0.038 0.000 2.223 67 R HA 0.161 4.501 4.340 -0.000 0.000 0.198 67 R C -0.629 175.332 176.300 -0.565 0.000 0.984 67 R CA 0.519 56.421 56.100 -0.331 0.000 1.018 67 R CB 0.256 30.280 30.300 -0.461 0.000 0.945 67 R HN 0.523 nan 8.270 nan 0.000 0.479 68 H N -1.051 118.022 119.070 0.006 0.000 2.667 68 H HA 0.638 5.194 4.556 -0.000 0.000 0.353 68 H C -1.185 174.029 175.328 -0.191 0.000 1.072 68 H CA -1.076 54.903 56.048 -0.115 0.000 1.214 68 H CB 2.048 31.653 29.762 -0.261 0.000 1.600 68 H HN 0.062 nan 8.280 nan 0.000 0.527 69 A N 2.051 124.882 122.820 0.017 0.000 2.459 69 A HA 0.613 4.933 4.320 -0.000 0.000 0.296 69 A C -0.881 176.708 177.584 0.010 0.000 1.039 69 A CA -0.610 51.416 52.037 -0.018 0.000 0.698 69 A CB 1.493 20.508 19.000 0.025 0.000 1.261 69 A HN 0.529 nan 8.150 nan 0.000 0.405 70 S N 1.243 116.940 115.700 -0.004 0.000 2.526 70 S HA 0.625 5.095 4.470 -0.000 0.000 0.293 70 S C -0.587 174.029 174.600 0.027 0.000 1.092 70 S CA -0.531 57.672 58.200 0.006 0.000 0.980 70 S CB 1.293 64.489 63.200 -0.006 0.000 1.048 70 S HN 0.611 nan 8.310 nan 0.000 0.483 71 L N 3.311 124.552 121.223 0.029 0.000 2.315 71 L HA 0.277 4.617 4.340 -0.000 0.000 0.283 71 L C 1.291 178.180 176.870 0.033 0.000 1.089 71 L CA -0.312 54.562 54.840 0.056 0.000 0.833 71 L CB 0.503 42.592 42.059 0.050 0.000 1.170 71 L HN 0.706 nan 8.230 nan 0.000 0.442 72 E N 1.603 121.831 120.200 0.047 0.000 2.033 72 E HA -0.015 4.335 4.350 -0.000 0.000 0.189 72 E C 0.485 177.103 176.600 0.031 0.000 0.979 72 E CA 0.750 57.168 56.400 0.030 0.000 0.802 72 E CB 0.262 29.982 29.700 0.034 0.000 0.763 72 E HN 0.662 nan 8.360 nan 0.000 0.449 73 S N 0.201 115.942 115.700 0.068 0.000 2.549 73 S HA 0.648 5.118 4.470 -0.000 0.000 0.280 73 S C -0.701 174.008 174.600 0.183 0.000 1.109 73 S CA -0.956 57.321 58.200 0.128 0.000 0.905 73 S CB 2.459 65.767 63.200 0.182 0.000 1.081 73 S HN 0.129 nan 8.310 nan 0.000 0.477 74 L N 2.905 124.272 121.223 0.241 0.000 2.513 74 L HA 0.799 5.139 4.340 -0.000 0.000 0.261 74 L C -2.444 174.588 176.870 0.270 0.000 0.945 74 L CA -0.318 54.586 54.840 0.107 0.000 0.848 74 L CB 1.849 43.866 42.059 -0.071 0.000 1.334 74 L HN 1.214 nan 8.230 nan 0.000 0.407 75 W N 4.167 125.442 121.300 -0.041 0.000 3.645 75 W HA 0.565 5.225 4.660 -0.000 0.000 0.285 75 W C -2.336 174.365 176.519 0.302 0.000 1.266 75 W CA -1.065 56.356 57.345 0.126 0.000 1.212 75 W CB 0.475 29.958 29.460 0.039 0.000 1.306 75 W HN 0.394 nan 8.180 nan 0.000 0.552 76 V N 3.160 123.455 119.914 0.636 0.000 2.539 76 V HA 0.820 4.940 4.120 -0.000 0.000 0.292 76 V C -0.611 175.630 176.094 0.246 0.000 1.045 76 V CA 0.291 62.779 62.300 0.313 0.000 0.945 76 V CB 1.602 33.517 31.823 0.154 0.000 0.993 76 V HN 0.793 nan 8.190 nan 0.000 0.464 77 T N 6.665 121.290 114.554 0.119 0.000 2.912 77 T HA 0.607 4.957 4.350 -0.000 0.000 0.299 77 T C -1.005 173.669 174.700 -0.043 0.000 1.052 77 T CA -0.498 61.622 62.100 0.032 0.000 0.996 77 T CB 1.022 69.904 68.868 0.024 0.000 1.070 77 T HN 0.539 nan 8.240 nan 0.000 0.465 78 I N 4.632 125.113 120.570 -0.149 0.000 2.339 78 I HA 0.392 4.562 4.170 -0.000 0.000 0.290 78 I C -0.726 175.291 176.117 -0.165 0.000 0.994 78 I CA -0.881 60.376 61.300 -0.071 0.000 1.191 78 I CB 1.185 39.140 38.000 -0.074 0.000 1.343 78 I HN 0.673 nan 8.210 nan 0.000 0.458 79 H N 5.884 124.950 119.070 -0.007 0.000 2.638 79 H HA 0.381 4.937 4.556 -0.000 0.000 0.303 79 H C -2.554 172.790 175.328 0.027 0.000 1.034 79 H CA -2.463 53.591 56.048 0.010 0.000 1.225 79 H CB 0.617 30.390 29.762 0.017 0.000 1.394 79 H HN 0.296 nan 8.280 nan 0.000 0.477 80 P HA 0.021 nan 4.420 nan 0.000 0.271 80 P C 0.394 177.761 177.300 0.112 0.000 1.216 80 P CA -0.179 62.980 63.100 0.099 0.000 0.771 80 P CB 0.987 32.725 31.700 0.063 0.000 0.864 81 T N -0.053 114.566 114.554 0.109 0.000 2.902 81 T HA 0.282 4.632 4.350 -0.000 0.000 0.287 81 T C 1.335 176.087 174.700 0.086 0.000 1.048 81 T CA -0.757 61.402 62.100 0.098 0.000 0.941 81 T CB -0.018 68.908 68.868 0.097 0.000 1.432 81 T HN 0.341 nan 8.240 nan 0.000 0.586 82 L N -1.660 119.608 121.223 0.075 0.000 2.622 82 L HA 0.234 4.574 4.340 -0.000 0.000 0.233 82 L C 2.127 179.060 176.870 0.105 0.000 1.156 82 L CA 0.755 55.640 54.840 0.075 0.000 0.866 82 L CB -0.602 41.492 42.059 0.059 0.000 0.980 82 L HN 0.421 nan 8.230 nan 0.000 0.448 83 Q N 0.714 120.588 119.800 0.123 0.000 2.373 83 Q HA 0.243 4.583 4.340 -0.000 0.000 0.210 83 Q C 2.366 178.525 176.000 0.264 0.000 0.913 83 Q CA 1.298 57.228 55.803 0.212 0.000 0.911 83 Q CB 0.082 28.883 28.738 0.106 0.000 1.040 83 Q HN 0.574 nan 8.270 nan 0.000 0.521 84 A N 1.465 124.383 122.820 0.164 0.000 1.940 84 A HA -0.209 4.111 4.320 -0.000 0.000 0.221 84 A C -0.605 177.051 177.584 0.120 0.000 1.190 84 A CA 1.925 54.046 52.037 0.139 0.000 0.647 84 A CB -1.637 17.421 19.000 0.097 0.000 0.821 84 A HN 0.330 nan 8.150 nan 0.000 0.457 85 P HA -0.082 nan 4.420 nan 0.000 0.213 85 P C 1.472 178.764 177.300 -0.013 0.000 1.170 85 P CA 1.964 65.086 63.100 0.037 0.000 0.893 85 P CB -0.321 31.397 31.700 0.029 0.000 0.784 86 T N -1.657 112.877 114.554 -0.034 0.000 2.962 86 T HA -0.038 4.312 4.350 -0.000 0.000 0.270 86 T C 0.133 174.425 174.700 -0.681 0.000 1.088 86 T CA 1.105 63.000 62.100 -0.343 0.000 1.127 86 T CB -0.606 68.025 68.868 -0.395 0.000 0.883 86 T HN -0.014 nan 8.240 nan 0.000 0.493 87 F N 1.238 121.198 119.950 0.018 0.000 2.676 87 F HA 0.403 4.930 4.527 -0.000 0.000 0.371 87 F C -2.858 172.956 175.800 0.023 0.000 1.141 87 F CA -3.206 54.806 58.000 0.019 0.000 1.133 87 F CB 1.081 40.093 39.000 0.019 0.000 1.376 87 F HN -0.223 nan 8.300 nan 0.000 0.491 88 P HA 0.171 nan 4.420 nan 0.000 0.266 88 P C -0.321 177.048 177.300 0.115 0.000 1.195 88 P CA 0.314 63.471 63.100 0.095 0.000 0.768 88 P CB 0.833 32.565 31.700 0.054 0.000 0.838 89 T N 1.560 116.175 114.554 0.101 0.000 2.933 89 T HA 0.365 4.715 4.350 -0.000 0.000 0.305 89 T C -0.646 174.103 174.700 0.082 0.000 1.092 89 T CA -0.514 61.641 62.100 0.091 0.000 1.008 89 T CB 1.114 70.038 68.868 0.093 0.000 1.102 89 T HN 0.112 nan 8.240 nan 0.000 0.469 90 T N 2.561 117.154 114.554 0.065 0.000 2.743 90 T HA 0.538 4.888 4.350 -0.000 0.000 0.293 90 T C -0.291 174.443 174.700 0.057 0.000 0.945 90 T CA -0.424 61.710 62.100 0.057 0.000 1.030 90 T CB 0.542 69.427 68.868 0.028 0.000 0.912 90 T HN 0.335 nan 8.240 nan 0.000 0.483 91 V N 3.017 122.984 119.914 0.088 0.000 2.483 91 V HA 0.716 4.836 4.120 -0.000 0.000 0.297 91 V C 0.570 176.690 176.094 0.044 0.000 1.027 91 V CA -0.843 61.513 62.300 0.093 0.000 0.855 91 V CB 1.933 33.854 31.823 0.163 0.000 0.995 91 V HN 1.008 nan 8.190 nan 0.000 0.424 92 G N 3.281 112.061 108.800 -0.032 0.000 2.388 92 G HA2 0.690 4.650 3.960 -0.000 0.000 0.330 92 G HA3 0.690 4.650 3.960 -0.000 0.000 0.330 92 G C -1.173 173.663 174.900 -0.106 0.000 1.142 92 G CA -0.501 44.520 45.100 -0.131 0.000 0.908 92 G HN 0.611 nan 8.290 nan 0.000 0.473 93 V N 0.207 120.027 119.914 -0.157 0.000 2.760 93 V HA 0.685 4.804 4.120 -0.000 0.000 0.309 93 V C -0.667 175.314 176.094 -0.187 0.000 1.077 93 V CA -0.896 61.316 62.300 -0.146 0.000 0.910 93 V CB 1.557 33.371 31.823 -0.016 0.000 1.008 93 V HN 1.012 nan 8.190 nan 0.000 0.424 94 C N 4.458 123.602 119.300 -0.260 0.000 2.931 94 C HA 0.659 5.119 4.460 -0.000 0.000 0.370 94 C C -1.800 173.091 174.990 -0.164 0.000 1.071 94 C CA -0.711 58.210 59.018 -0.162 0.000 1.266 94 C CB 0.729 28.427 27.740 -0.071 0.000 1.691 94 C HN 0.978 nan 8.230 nan 0.000 0.511 95 W N 5.317 126.643 121.300 0.043 0.000 2.361 95 W HA 0.621 5.281 4.660 -0.000 0.000 0.309 95 W C 0.142 176.692 176.519 0.051 0.000 1.122 95 W CA -0.460 56.916 57.345 0.051 0.000 1.208 95 W CB 1.712 31.208 29.460 0.061 0.000 1.246 95 W HN 0.752 nan 8.180 nan 0.000 0.490 96 V N 1.683 121.785 119.914 0.314 0.000 3.114 96 V HA 0.665 4.785 4.120 -0.000 0.000 0.308 96 V C -2.870 173.327 176.094 0.172 0.000 1.168 96 V CA -3.581 58.837 62.300 0.197 0.000 1.015 96 V CB 1.832 33.734 31.823 0.131 0.000 1.050 96 V HN 0.231 nan 8.190 nan 0.000 0.433 97 P HA 0.258 nan 4.420 nan 0.000 0.268 97 P C 0.813 178.170 177.300 0.096 0.000 1.205 97 P CA 0.601 63.761 63.100 0.099 0.000 0.771 97 P CB 1.006 32.751 31.700 0.075 0.000 0.858 98 A N 3.664 126.540 122.820 0.094 0.000 2.139 98 A HA -0.241 4.079 4.320 -0.000 0.000 0.221 98 A C 1.655 179.278 177.584 0.065 0.000 1.159 98 A CA 1.685 53.770 52.037 0.081 0.000 0.662 98 A CB -1.040 18.006 19.000 0.077 0.000 0.796 98 A HN 0.753 nan 8.150 nan 0.000 0.463 99 Q N -0.966 118.873 119.800 0.064 0.000 2.320 99 Q HA 0.277 4.617 4.340 -0.000 0.000 0.201 99 Q C 0.506 176.535 176.000 0.049 0.000 0.910 99 Q CA 0.506 56.341 55.803 0.053 0.000 0.946 99 Q CB -0.107 28.664 28.738 0.054 0.000 1.062 99 Q HN 0.308 nan 8.270 nan 0.000 0.503 100 S N 2.498 118.232 115.700 0.055 0.000 2.475 100 S HA 0.248 4.718 4.470 -0.000 0.000 0.281 100 S C -1.758 172.868 174.600 0.042 0.000 1.198 100 S CA -1.738 56.492 58.200 0.051 0.000 1.063 100 S CB 0.910 64.148 63.200 0.063 0.000 0.972 100 S HN 0.203 nan 8.310 nan 0.000 0.486 101 P HA 0.041 nan 4.420 nan 0.000 0.258 101 P C -0.141 177.174 177.300 0.024 0.000 1.319 101 P CA 0.047 63.163 63.100 0.027 0.000 0.785 101 P CB -0.168 31.546 31.700 0.022 0.000 1.252 102 V N 0.509 120.440 119.914 0.029 0.000 2.614 102 V HA 0.158 4.278 4.120 -0.000 0.000 0.291 102 V C 1.016 177.119 176.094 0.015 0.000 1.049 102 V CA 0.331 62.645 62.300 0.024 0.000 1.038 102 V CB 0.996 32.838 31.823 0.031 0.000 0.980 102 V HN 0.147 nan 8.190 nan 0.000 0.481 103 T N 5.991 120.549 114.554 0.007 0.000 2.823 103 T HA 0.405 4.755 4.350 -0.000 0.000 0.279 103 T C -1.194 173.500 174.700 -0.009 0.000 0.998 103 T CA -2.029 60.071 62.100 -0.000 0.000 0.994 103 T CB 1.863 70.731 68.868 -0.000 0.000 0.960 103 T HN 0.560 nan 8.240 nan 0.000 0.448 104 P HA -0.138 nan 4.420 nan 0.000 0.218 104 P C 1.188 178.472 177.300 -0.027 0.000 1.146 104 P CA 1.162 64.243 63.100 -0.031 0.000 0.820 104 P CB -0.054 31.625 31.700 -0.035 0.000 0.778 105 A N 0.178 122.987 122.820 -0.018 0.000 2.172 105 A HA -0.133 4.187 4.320 -0.000 0.000 0.216 105 A C 1.741 179.316 177.584 -0.016 0.000 1.154 105 A CA 0.944 52.971 52.037 -0.016 0.000 0.701 105 A CB -0.896 18.099 19.000 -0.010 0.000 0.789 105 A HN 0.499 nan 8.150 nan 0.000 0.465 106 Q N -1.066 118.725 119.800 -0.015 0.000 2.158 106 Q HA 0.432 4.772 4.340 -0.000 0.000 0.306 106 Q C 0.523 176.514 176.000 -0.015 0.000 0.878 106 Q CA -0.279 55.517 55.803 -0.011 0.000 1.136 106 Q CB -0.115 28.622 28.738 -0.002 0.000 1.253 106 Q HN 0.440 nan 8.270 nan 0.000 0.441 107 I N 1.451 122.003 120.570 -0.030 0.000 2.179 107 I HA -0.222 3.948 4.170 -0.000 0.000 0.242 107 I C 1.872 177.963 176.117 -0.043 0.000 1.088 107 I CA 2.018 63.292 61.300 -0.043 0.000 1.357 107 I CB 0.017 37.973 38.000 -0.073 0.000 1.051 107 I HN 0.453 nan 8.210 nan 0.000 0.409 108 T N -2.111 112.414 114.554 -0.049 0.000 3.228 108 T HA -0.051 4.299 4.350 -0.000 0.000 0.261 108 T C 1.274 175.963 174.700 -0.019 0.000 1.171 108 T CA 0.528 62.600 62.100 -0.047 0.000 1.056 108 T CB -0.254 68.584 68.868 -0.050 0.000 0.938 108 T HN 0.348 nan 8.240 nan 0.000 0.539 109 K N 0.174 120.571 120.400 -0.005 0.000 2.402 109 K HA 0.146 4.466 4.320 -0.000 0.000 0.204 109 K C -0.113 176.509 176.600 0.035 0.000 1.056 109 K CA 0.017 56.312 56.287 0.014 0.000 1.069 109 K CB 1.036 33.542 32.500 0.010 0.000 0.888 109 K HN 0.201 nan 8.250 nan 0.000 0.546 110 T N 1.306 115.881 114.554 0.034 0.000 2.749 110 T HA 0.069 4.419 4.350 -0.000 0.000 0.287 110 T C 0.275 175.036 174.700 0.102 0.000 0.970 110 T CA -0.412 61.730 62.100 0.070 0.000 0.980 110 T CB 0.758 69.659 68.868 0.054 0.000 0.924 110 T HN 0.096 nan 8.240 nan 0.000 0.456 111 Y N 4.563 124.870 120.300 0.012 0.000 2.066 111 Y HA -0.386 4.164 4.550 -0.000 0.000 0.235 111 Y C 2.231 178.143 175.900 0.019 0.000 1.262 111 Y CA 2.651 60.760 58.100 0.016 0.000 1.032 111 Y CB -0.963 37.511 38.460 0.024 0.000 0.832 111 Y HN 0.728 nan 8.280 nan 0.000 0.520 112 G N -0.964 107.767 108.800 -0.114 0.000 2.414 112 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.215 112 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.215 112 G C 1.031 175.848 174.900 -0.138 0.000 1.188 112 G CA 0.513 45.488 45.100 -0.209 0.000 0.783 112 G HN 0.875 nan 8.290 nan 0.000 0.537 113 G N 0.630 109.387 108.800 -0.072 0.000 2.411 113 G HA2 0.254 4.214 3.960 -0.000 0.000 0.256 113 G HA3 0.254 4.214 3.960 -0.000 0.000 0.256 113 G C 0.080 174.884 174.900 -0.160 0.000 0.757 113 G CA 0.664 45.704 45.100 -0.100 0.000 0.985 113 G HN 0.790 nan 8.290 nan 0.000 0.334 114 Q N 1.153 120.811 119.800 -0.237 0.000 2.495 114 Q HA 0.744 5.084 4.340 -0.000 0.000 0.287 114 Q C -0.447 175.204 176.000 -0.583 0.000 1.078 114 Q CA -1.198 54.372 55.803 -0.389 0.000 0.793 114 Q CB 2.293 30.771 28.738 -0.433 0.000 1.459 114 Q HN 0.776 nan 8.270 nan 0.000 0.422 115 I N -1.887 118.293 120.570 -0.649 0.000 2.533 115 I HA 0.646 4.816 4.170 -0.000 0.000 0.290 115 I C -1.448 174.314 176.117 -0.593 0.000 1.056 115 I CA -1.056 59.910 61.300 -0.557 0.000 1.057 115 I CB 1.301 39.154 38.000 -0.245 0.000 1.240 115 I HN 0.461 nan 8.210 nan 0.000 0.423 116 F N 3.900 123.841 119.950 -0.015 0.000 2.541 116 F HA 0.546 5.073 4.527 -0.000 0.000 0.331 116 F C 0.427 176.227 175.800 0.000 0.000 1.057 116 F CA -1.166 56.829 58.000 -0.007 0.000 0.975 116 F CB 1.552 40.547 39.000 -0.008 0.000 1.246 116 F HN 0.568 nan 8.300 nan 0.000 0.484 117 C N 3.793 123.223 119.300 0.216 0.000 2.683 117 C HA 0.581 5.041 4.460 -0.000 0.000 0.371 117 C C -0.187 174.866 174.990 0.105 0.000 1.330 117 C CA -0.870 58.222 59.018 0.123 0.000 1.664 117 C CB -2.569 25.220 27.740 0.082 0.000 2.051 117 C HN 0.519 nan 8.230 nan 0.000 0.544 118 I N 4.038 124.676 120.570 0.112 0.000 2.769 118 I HA 0.429 4.599 4.170 -0.000 0.000 0.285 118 I C 1.165 177.325 176.117 0.072 0.000 1.173 118 I CA 2.153 63.497 61.300 0.073 0.000 1.389 118 I CB -0.660 37.382 38.000 0.071 0.000 1.404 118 I HN 0.864 nan 8.210 nan 0.000 0.544 119 G N 3.500 112.334 108.800 0.057 0.000 2.539 119 G HA2 0.524 4.484 3.960 -0.000 0.000 0.686 119 G HA3 0.524 4.484 3.960 -0.000 0.000 0.686 119 G C -0.354 174.571 174.900 0.042 0.000 1.258 119 G CA -0.418 44.718 45.100 0.060 0.000 0.846 119 G HN 1.529 nan 8.290 nan 0.000 0.647 120 G N -0.941 107.876 108.800 0.027 0.000 2.992 120 G HA2 0.513 4.473 3.960 -0.000 0.000 0.677 120 G HA3 0.513 4.473 3.960 -0.000 0.000 0.677 120 G C 1.112 176.012 174.900 0.000 0.000 1.191 120 G CA 0.855 45.957 45.100 0.004 0.000 1.178 120 G HN 2.490 nan 8.290 nan 0.000 0.506 121 A N 1.890 124.704 122.820 -0.009 0.000 2.131 121 A HA -0.180 4.140 4.320 -0.000 0.000 0.224 121 A C 2.295 179.876 177.584 -0.004 0.000 1.172 121 A CA 2.408 54.441 52.037 -0.007 0.000 0.672 121 A CB -0.133 18.858 19.000 -0.016 0.000 0.815 121 A HN 1.759 nan 8.150 nan 0.000 0.477 122 I N -1.044 119.523 120.570 -0.005 0.000 3.241 122 I HA -0.015 4.155 4.170 -0.000 0.000 0.280 122 I C 0.503 176.621 176.117 0.002 0.000 1.320 122 I CA 0.894 62.192 61.300 -0.003 0.000 1.413 122 I CB -0.465 37.533 38.000 -0.003 0.000 1.060 122 I HN 0.673 nan 8.210 nan 0.000 0.500 123 Q N -2.704 117.099 119.800 0.005 0.000 2.738 123 Q HA 0.397 4.737 4.340 -0.000 0.000 0.301 123 Q C -0.200 175.803 176.000 0.006 0.000 0.901 123 Q CA -0.844 54.962 55.803 0.006 0.000 0.756 123 Q CB -0.276 28.469 28.738 0.011 0.000 1.463 123 Q HN -0.035 nan 8.270 nan 0.000 0.432 124 T N 0.841 115.397 114.554 0.002 0.000 2.898 124 T HA 0.119 4.469 4.350 -0.000 0.000 0.331 124 T C 0.470 175.169 174.700 -0.003 0.000 1.085 124 T CA 0.361 62.459 62.100 -0.003 0.000 1.129 124 T CB 0.031 68.892 68.868 -0.011 0.000 1.054 124 T HN 0.494 nan 8.240 nan 0.000 0.540 125 L N 0.686 121.906 121.223 -0.005 0.000 3.298 125 L HA 0.168 4.508 4.340 -0.000 0.000 0.296 125 L C 0.664 177.526 176.870 -0.013 0.000 1.237 125 L CA -0.188 54.651 54.840 -0.002 0.000 1.038 125 L CB 0.622 42.690 42.059 0.015 0.000 1.423 125 L HN 0.549 nan 8.230 nan 0.000 0.605 126 S N 1.537 117.220 115.700 -0.028 0.000 2.568 126 S HA 0.158 4.628 4.470 -0.000 0.000 0.282 126 S C -2.214 172.339 174.600 -0.078 0.000 1.338 126 S CA -0.703 57.472 58.200 -0.042 0.000 1.045 126 S CB 0.454 63.627 63.200 -0.045 0.000 0.873 126 S HN 0.001 nan 8.310 nan 0.000 0.516 127 P HA 0.077 nan 4.420 nan 0.000 0.260 127 P C -0.496 176.686 177.300 -0.197 0.000 1.185 127 P CA 0.082 63.066 63.100 -0.193 0.000 0.763 127 P CB 0.284 31.835 31.700 -0.248 0.000 0.776 128 L N 4.815 125.896 121.223 -0.237 0.000 2.350 128 L HA 0.411 4.751 4.340 -0.000 0.000 0.275 128 L C -0.404 176.346 176.870 -0.201 0.000 1.099 128 L CA -0.507 54.166 54.840 -0.279 0.000 0.808 128 L CB 0.494 42.263 42.059 -0.485 0.000 1.149 128 L HN 0.245 nan 8.230 nan 0.000 0.442 129 I N 4.651 125.143 120.570 -0.130 0.000 2.499 129 I HA 0.303 4.473 4.170 -0.000 0.000 0.288 129 I C -0.571 175.592 176.117 0.078 0.000 1.048 129 I CA -0.380 60.930 61.300 0.016 0.000 1.062 129 I CB 1.851 39.863 38.000 0.020 0.000 1.238 129 I HN 0.059 nan 8.210 nan 0.000 0.426 130 V N 5.863 125.910 119.914 0.222 0.000 2.284 130 V HA 0.328 4.448 4.120 -0.000 0.000 0.274 130 V C 0.234 176.643 176.094 0.524 0.000 1.023 130 V CA -0.922 61.576 62.300 0.330 0.000 0.808 130 V CB 0.758 32.792 31.823 0.352 0.000 1.035 130 V HN 0.593 nan 8.190 nan 0.000 0.445 131 K N 2.590 123.175 120.400 0.309 0.000 2.416 131 K HA 0.179 4.499 4.320 -0.000 0.000 0.283 131 K C 0.274 176.900 176.600 0.043 0.000 1.037 131 K CA -0.164 56.253 56.287 0.217 0.000 0.995 131 K CB 0.711 33.218 32.500 0.011 0.000 0.938 131 K HN 0.757 nan 8.250 nan 0.000 0.475 132 C N 7.202 126.265 119.300 -0.394 0.000 2.624 132 C HA 0.185 4.645 4.460 -0.000 0.000 0.397 132 C C -1.841 172.859 174.990 -0.483 0.000 1.331 132 C CA -1.919 56.389 59.018 -1.184 0.000 1.716 132 C CB -0.521 25.913 27.740 -2.176 0.000 2.452 132 C HN 0.600 nan 8.230 nan 0.000 0.586 133 P HA 0.059 nan 4.420 nan 0.000 0.266 133 P C 0.732 177.958 177.300 -0.123 0.000 1.419 133 P CA 0.440 63.468 63.100 -0.120 0.000 1.112 133 P CB 0.115 31.801 31.700 -0.023 0.000 1.438 134 L N 1.779 122.920 121.223 -0.137 0.000 2.353 134 L HA -0.189 4.151 4.340 -0.000 0.000 0.220 134 L C 2.016 178.847 176.870 -0.065 0.000 1.133 134 L CA 1.233 56.008 54.840 -0.108 0.000 0.798 134 L CB -0.637 41.364 42.059 -0.096 0.000 0.922 134 L HN 0.186 nan 8.230 nan 0.000 0.445 135 E N -0.155 120.015 120.200 -0.050 0.000 2.118 135 E HA -0.224 4.126 4.350 -0.000 0.000 0.195 135 E C 2.089 178.677 176.600 -0.020 0.000 0.992 135 E CA 1.534 57.916 56.400 -0.031 0.000 0.804 135 E CB -0.212 29.477 29.700 -0.019 0.000 0.741 135 E HN 0.475 nan 8.360 nan 0.000 0.458 136 M N -0.864 118.729 119.600 -0.013 0.000 2.394 136 M HA 0.075 4.555 4.480 -0.000 0.000 0.266 136 M C 0.502 176.804 176.300 0.003 0.000 1.098 136 M CA 0.381 55.686 55.300 0.008 0.000 1.149 136 M CB 0.204 32.829 32.600 0.041 0.000 1.369 136 M HN 0.044 nan 8.290 nan 0.000 0.450 137 M N 0.280 119.870 119.600 -0.018 0.000 1.921 137 M HA 0.118 4.598 4.480 -0.000 0.000 0.243 137 M C 0.356 176.635 176.300 -0.035 0.000 1.280 137 M CA 0.321 55.612 55.300 -0.016 0.000 0.988 137 M CB -0.099 32.476 32.600 -0.042 0.000 1.336 137 M HN -0.044 nan 8.290 nan 0.000 0.496 138 Q N 2.506 122.284 119.800 -0.037 0.000 2.506 138 Q HA 0.256 4.596 4.340 -0.000 0.000 0.242 138 Q C -1.907 174.035 176.000 -0.097 0.000 1.060 138 Q CA -1.836 53.915 55.803 -0.086 0.000 0.826 138 Q CB 0.872 29.568 28.738 -0.071 0.000 1.169 138 Q HN 0.273 nan 8.270 nan 0.000 0.521 139 P HA -0.186 nan 4.420 nan 0.000 0.218 139 P C 0.177 177.432 177.300 -0.075 0.000 1.146 139 P CA 0.784 63.837 63.100 -0.078 0.000 0.820 139 P CB 0.264 31.919 31.700 -0.075 0.000 0.778 140 R N 0.879 121.287 120.500 -0.152 0.000 2.606 140 R HA 0.064 4.404 4.340 -0.000 0.000 0.276 140 R C 1.290 177.609 176.300 0.032 0.000 1.416 140 R CA -0.017 56.020 56.100 -0.106 0.000 1.064 140 R CB -0.625 29.452 30.300 -0.372 0.000 1.117 140 R HN 0.092 nan 8.270 nan 0.000 0.543 141 V N 1.952 121.892 119.914 0.044 0.000 2.809 141 V HA -0.089 4.031 4.120 -0.000 0.000 0.256 141 V C 0.774 176.919 176.094 0.084 0.000 1.080 141 V CA 1.498 63.835 62.300 0.061 0.000 1.102 141 V CB -0.153 31.692 31.823 0.038 0.000 0.705 141 V HN 0.515 nan 8.190 nan 0.000 0.475 142 K N -0.163 120.301 120.400 0.106 0.000 2.565 142 K HA 0.459 4.779 4.320 -0.000 0.000 0.251 142 K C -1.350 175.353 176.600 0.172 0.000 0.956 142 K CA -0.514 55.834 56.287 0.103 0.000 0.809 142 K CB 1.985 34.513 32.500 0.046 0.000 1.267 142 K HN 0.154 nan 8.250 nan 0.000 0.438 143 D N 0.260 120.770 120.400 0.185 0.000 3.057 143 D HA 0.334 4.974 4.640 -0.000 0.000 0.328 143 D C 0.113 176.498 176.300 0.142 0.000 1.317 143 D CA -0.389 53.795 54.000 0.307 0.000 0.973 143 D CB 1.659 42.735 40.800 0.459 0.000 1.424 143 D HN 0.276 nan 8.370 nan 0.000 0.569 144 S N -0.946 114.878 115.700 0.207 0.000 2.470 144 S HA 0.187 4.657 4.470 -0.000 0.000 0.225 144 S C 0.985 175.570 174.600 -0.026 0.000 1.006 144 S CA 0.249 58.508 58.200 0.098 0.000 0.934 144 S CB -0.385 62.925 63.200 0.183 0.000 0.778 144 S HN 0.376 nan 8.310 nan 0.000 0.517 145 I N -1.434 119.054 120.570 -0.137 0.000 3.436 145 I HA 0.653 4.823 4.170 -0.000 0.000 0.296 145 I C -0.343 175.590 176.117 -0.306 0.000 1.143 145 I CA -1.192 59.953 61.300 -0.257 0.000 1.009 145 I CB 1.276 39.040 38.000 -0.392 0.000 1.301 145 I HN -0.313 nan 8.210 nan 0.000 0.503 146 Q N 1.431 121.064 119.800 -0.278 0.000 2.842 146 Q HA 0.362 4.702 4.340 -0.000 0.000 0.323 146 Q C -1.576 174.347 176.000 -0.130 0.000 1.111 146 Q CA -0.590 55.117 55.803 -0.159 0.000 1.047 146 Q CB -0.566 28.127 28.738 -0.076 0.000 1.280 146 Q HN 0.503 nan 8.270 nan 0.000 0.475 147 Y N 0.604 120.919 120.300 0.024 0.000 2.812 147 Y HA -0.144 4.406 4.550 -0.000 0.000 0.348 147 Y C 1.159 177.073 175.900 0.022 0.000 1.274 147 Y CA 0.691 58.805 58.100 0.023 0.000 1.489 147 Y CB 0.440 38.915 38.460 0.025 0.000 1.348 147 Y HN 0.472 nan 8.280 nan 0.000 0.646 148 L N -1.984 119.354 121.223 0.192 0.000 2.966 148 L HA 0.390 4.730 4.340 -0.000 0.000 0.262 148 L C -0.075 176.856 176.870 0.102 0.000 1.165 148 L CA -0.131 54.779 54.840 0.116 0.000 0.978 148 L CB 0.165 42.270 42.059 0.076 0.000 1.337 148 L HN 0.404 nan 8.230 nan 0.000 0.563 149 D N 0.047 120.512 120.400 0.108 0.000 2.340 149 D HA -0.007 4.633 4.640 -0.000 0.000 0.220 149 D C 1.109 177.445 176.300 0.061 0.000 1.039 149 D CA 0.118 54.160 54.000 0.070 0.000 0.866 149 D CB 0.221 41.049 40.800 0.045 0.000 0.913 149 D HN 0.230 nan 8.370 nan 0.000 0.523 150 S N 2.148 117.894 115.700 0.078 0.000 2.571 150 S HA 0.002 4.472 4.470 -0.000 0.000 0.298 150 S C -2.182 172.463 174.600 0.075 0.000 1.280 150 S CA -1.146 57.094 58.200 0.067 0.000 1.052 150 S CB 0.458 63.710 63.200 0.088 0.000 0.799 150 S HN 0.002 nan 8.310 nan 0.000 0.501 151 P HA 0.138 nan 4.420 nan 0.000 0.267 151 P C -0.930 176.483 177.300 0.189 0.000 1.205 151 P CA 0.006 63.172 63.100 0.110 0.000 0.765 151 P CB 0.399 32.112 31.700 0.022 0.000 0.828 152 K N 3.891 124.444 120.400 0.255 0.000 2.324 152 K HA 0.431 4.751 4.320 -0.000 0.000 0.253 152 K C -1.262 175.512 176.600 0.292 0.000 0.932 152 K CA -0.951 55.472 56.287 0.227 0.000 0.799 152 K CB 1.652 34.235 32.500 0.138 0.000 1.154 152 K HN 0.452 nan 8.250 nan 0.000 0.425 153 L N 5.675 126.990 121.223 0.153 0.000 2.296 153 L HA 0.381 4.721 4.340 -0.000 0.000 0.286 153 L C -1.469 175.308 176.870 -0.155 0.000 1.023 153 L CA -0.970 53.789 54.840 -0.134 0.000 0.812 153 L CB 1.099 43.011 42.059 -0.246 0.000 1.223 153 L HN 0.596 nan 8.230 nan 0.000 0.421 154 L N 6.436 127.528 121.223 -0.218 0.000 2.287 154 L HA 0.549 4.889 4.340 -0.000 0.000 0.287 154 L C -0.184 176.584 176.870 -0.171 0.000 1.022 154 L CA 0.055 54.809 54.840 -0.143 0.000 0.814 154 L CB 1.554 43.557 42.059 -0.093 0.000 1.217 154 L HN 0.429 nan 8.230 nan 0.000 0.420 155 I N 2.139 122.639 120.570 -0.115 0.000 2.608 155 I HA 0.579 4.749 4.170 -0.000 0.000 0.295 155 I C -0.540 175.544 176.117 -0.056 0.000 1.049 155 I CA -0.424 60.820 61.300 -0.093 0.000 1.063 155 I CB 2.426 40.378 38.000 -0.079 0.000 1.248 155 I HN 0.636 nan 8.210 nan 0.000 0.424 156 S N 6.433 122.105 115.700 -0.045 0.000 2.538 156 S HA 0.785 5.255 4.470 -0.000 0.000 0.288 156 S C -0.946 173.646 174.600 -0.013 0.000 1.108 156 S CA -0.694 57.488 58.200 -0.030 0.000 0.971 156 S CB 1.828 65.005 63.200 -0.039 0.000 1.041 156 S HN 0.474 nan 8.310 nan 0.000 0.483 157 I N 2.679 123.248 120.570 -0.003 0.000 2.500 157 I HA 0.310 4.480 4.170 -0.000 0.000 0.286 157 I C -0.453 175.672 176.117 0.013 0.000 1.063 157 I CA -0.541 60.766 61.300 0.012 0.000 1.062 157 I CB 2.506 40.519 38.000 0.021 0.000 1.223 157 I HN 0.878 nan 8.210 nan 0.000 0.435 158 T N 2.975 117.538 114.554 0.017 0.000 2.753 158 T HA 0.766 5.116 4.350 -0.000 0.000 0.297 158 T C 0.114 174.831 174.700 0.029 0.000 0.981 158 T CA -0.604 61.506 62.100 0.018 0.000 0.956 158 T CB 1.451 70.328 68.868 0.014 0.000 0.936 158 T HN 0.567 nan 8.240 nan 0.000 0.463 159 A N 3.152 125.988 122.820 0.026 0.000 2.272 159 A HA 0.584 4.904 4.320 -0.000 0.000 0.275 159 A C 0.586 178.198 177.584 0.047 0.000 1.096 159 A CA -0.678 51.378 52.037 0.032 0.000 0.822 159 A CB 0.203 19.209 19.000 0.010 0.000 1.088 159 A HN 0.824 nan 8.150 nan 0.000 0.495 160 Q N 0.462 120.307 119.800 0.075 0.000 2.386 160 Q HA 0.154 4.494 4.340 -0.000 0.000 0.282 160 Q C -1.394 174.655 176.000 0.081 0.000 1.050 160 Q CA -0.646 55.224 55.803 0.112 0.000 0.918 160 Q CB 0.486 29.364 28.738 0.234 0.000 1.266 160 Q HN 0.485 nan 8.270 nan 0.000 0.423 161 P HA -0.140 nan 4.420 nan 0.000 0.215 161 P C -0.151 177.184 177.300 0.059 0.000 1.157 161 P CA 1.448 64.580 63.100 0.053 0.000 0.868 161 P CB -0.054 31.673 31.700 0.046 0.000 0.788 162 T N -2.232 112.378 114.554 0.094 0.000 3.400 162 T HA 0.661 5.011 4.350 -0.000 0.000 0.364 162 T C 0.497 175.278 174.700 0.134 0.000 1.636 162 T CA -0.765 61.398 62.100 0.105 0.000 1.211 162 T CB -0.429 68.514 68.868 0.125 0.000 1.180 162 T HN 0.275 nan 8.240 nan 0.000 0.730 163 A N 4.979 127.819 122.820 0.033 0.000 2.642 163 A HA 0.307 4.627 4.320 -0.000 0.000 0.228 163 A C -1.450 175.953 177.584 -0.301 0.000 1.045 163 A CA -0.577 51.407 52.037 -0.088 0.000 0.760 163 A CB -0.348 18.599 19.000 -0.089 0.000 0.958 163 A HN 0.673 nan 8.150 nan 0.000 0.505 164 P HA 0.235 nan 4.420 nan 0.000 0.278 164 P C -2.036 174.905 177.300 -0.597 0.000 1.258 164 P CA -1.467 60.716 63.100 -1.529 0.000 0.811 164 P CB 0.523 31.119 31.700 -1.839 0.000 1.063 165 P HA -0.097 nan 4.420 nan 0.000 0.215 165 P C 0.523 177.721 177.300 -0.170 0.000 1.153 165 P CA 1.645 64.638 63.100 -0.179 0.000 0.853 165 P CB 0.125 31.776 31.700 -0.081 0.000 0.788 166 A N -0.898 121.809 122.820 -0.189 0.000 2.475 166 A HA 0.578 4.898 4.320 -0.000 0.000 0.281 166 A C -0.270 177.228 177.584 -0.144 0.000 1.263 166 A CA -0.450 51.499 52.037 -0.146 0.000 0.776 166 A CB 0.505 19.439 19.000 -0.108 0.000 1.347 166 A HN 0.001 nan 8.150 nan 0.000 0.443 167 S N 0.220 115.863 115.700 -0.094 0.000 2.568 167 S HA 0.278 4.748 4.470 -0.000 0.000 0.282 167 S C 1.346 175.951 174.600 0.009 0.000 1.338 167 S CA 0.434 58.620 58.200 -0.024 0.000 1.045 167 S CB 0.674 63.903 63.200 0.048 0.000 0.873 167 S HN 1.026 nan 8.310 nan 0.000 0.516 168 T N -2.970 111.607 114.554 0.039 0.000 3.044 168 T HA 0.258 4.608 4.350 -0.000 0.000 0.250 168 T C 0.593 175.356 174.700 0.105 0.000 1.081 168 T CA 0.177 62.323 62.100 0.076 0.000 1.040 168 T CB -0.945 67.981 68.868 0.097 0.000 0.962 168 T HN 0.913 nan 8.240 nan 0.000 0.506 169 C N -0.081 119.294 119.300 0.125 0.000 3.302 169 C HA 0.742 5.202 4.460 -0.000 0.000 0.347 169 C C -1.334 173.760 174.990 0.172 0.000 1.218 169 C CA -1.968 57.136 59.018 0.143 0.000 1.234 169 C CB 0.396 28.202 27.740 0.112 0.000 1.551 169 C HN 0.408 nan 8.230 nan 0.000 0.501 170 I N 1.706 122.361 120.570 0.142 0.000 2.404 170 I HA 0.528 4.698 4.170 -0.000 0.000 0.293 170 I C -0.428 175.687 176.117 -0.003 0.000 0.992 170 I CA -0.628 60.656 61.300 -0.027 0.000 1.149 170 I CB 1.452 39.353 38.000 -0.163 0.000 1.315 170 I HN 0.563 nan 8.210 nan 0.000 0.446 171 I N 5.778 126.286 120.570 -0.103 0.000 2.330 171 I HA 0.300 4.470 4.170 -0.000 0.000 0.289 171 I C 0.265 176.334 176.117 -0.080 0.000 1.001 171 I CA -0.189 61.096 61.300 -0.024 0.000 1.193 171 I CB 1.576 39.559 38.000 -0.028 0.000 1.345 171 I HN 0.645 nan 8.210 nan 0.000 0.461 172 T N 2.912 117.473 114.554 0.012 0.000 2.930 172 T HA 0.749 5.099 4.350 -0.000 0.000 0.290 172 T C -0.575 174.118 174.700 -0.011 0.000 1.052 172 T CA -0.780 61.303 62.100 -0.030 0.000 1.017 172 T CB 2.298 71.139 68.868 -0.045 0.000 1.137 172 T HN 0.148 nan 8.240 nan 0.000 0.511 173 V N 1.665 121.559 119.914 -0.033 0.000 2.540 173 V HA 0.676 4.796 4.120 -0.000 0.000 0.302 173 V C -0.264 175.704 176.094 -0.211 0.000 1.035 173 V CA -0.563 61.706 62.300 -0.052 0.000 0.873 173 V CB 1.940 33.833 31.823 0.117 0.000 0.992 173 V HN 1.158 nan 8.190 nan 0.000 0.428 174 S N 2.034 117.291 115.700 -0.738 0.000 2.638 174 S HA 1.006 5.476 4.470 -0.000 0.000 0.302 174 S C 0.131 173.692 174.600 -1.732 0.000 1.096 174 S CA -0.110 57.331 58.200 -1.266 0.000 0.953 174 S CB 2.125 64.415 63.200 -1.517 0.000 1.107 174 S HN 1.284 nan 8.310 nan 0.000 0.503 175 G N 0.187 107.869 108.800 -1.863 0.000 2.340 175 G HA2 0.546 4.506 3.960 -0.000 0.000 0.299 175 G HA3 0.546 4.506 3.960 -0.000 0.000 0.299 175 G C -1.888 172.500 174.900 -0.854 0.000 1.291 175 G CA -0.585 43.804 45.100 -1.186 0.000 0.841 175 G HN 0.712 nan 8.290 nan 0.000 0.500 176 T N 0.522 114.932 114.554 -0.241 0.000 2.971 176 T HA 0.618 4.968 4.350 -0.000 0.000 0.304 176 T C -0.455 174.332 174.700 0.144 0.000 1.038 176 T CA -0.410 61.692 62.100 0.003 0.000 1.007 176 T CB 1.567 70.456 68.868 0.035 0.000 1.055 176 T HN 0.515 nan 8.240 nan 0.000 0.451 177 L N 1.607 122.956 121.223 0.209 0.000 2.344 177 L HA 0.759 5.099 4.340 -0.000 0.000 0.272 177 L C 0.404 177.310 176.870 0.061 0.000 1.035 177 L CA -0.811 54.120 54.840 0.153 0.000 0.807 177 L CB 1.818 43.974 42.059 0.162 0.000 1.237 177 L HN 0.610 nan 8.230 nan 0.000 0.442 178 S N 2.781 118.491 115.700 0.018 0.000 2.653 178 S HA 0.646 5.116 4.470 -0.000 0.000 0.272 178 S C -0.568 173.977 174.600 -0.091 0.000 1.221 178 S CA -0.656 57.534 58.200 -0.017 0.000 1.149 178 S CB 0.179 63.387 63.200 0.014 0.000 1.029 178 S HN 0.459 nan 8.310 nan 0.000 0.481 179 M N 3.700 123.174 119.600 -0.210 0.000 2.598 179 M HA 0.653 5.133 4.480 -0.000 0.000 0.317 179 M C -0.581 175.444 176.300 -0.458 0.000 1.201 179 M CA -0.664 54.376 55.300 -0.433 0.000 0.971 179 M CB 1.830 34.017 32.600 -0.688 0.000 1.657 179 M HN 0.863 nan 8.290 nan 0.000 0.470 180 H N -1.792 117.123 119.070 -0.258 0.000 3.005 180 H HA 0.528 5.084 4.556 -0.000 0.000 0.311 180 H C -1.004 174.442 175.328 0.197 0.000 1.366 180 H CA -1.231 54.779 56.048 -0.063 0.000 1.210 180 H CB 0.748 30.508 29.762 -0.004 0.000 1.894 180 H HN 0.744 nan 8.280 nan 0.000 0.520 181 S N 2.021 118.010 115.700 0.481 0.000 3.715 181 S HA -0.077 4.393 4.470 -0.000 0.000 0.677 181 S C -2.718 172.086 174.600 0.340 0.000 0.537 181 S CA -0.220 58.213 58.200 0.388 0.000 1.443 181 S CB -0.675 62.803 63.200 0.464 0.000 0.888 181 S HN 0.899 nan 8.310 nan 0.000 1.014 182 P HA 0.178 nan 4.420 nan 0.000 0.268 182 P C -0.238 177.098 177.300 0.061 0.000 1.205 182 P CA -0.405 62.783 63.100 0.148 0.000 0.771 182 P CB 0.601 32.363 31.700 0.103 0.000 0.858 183 L N 4.918 126.137 121.223 -0.007 0.000 2.276 183 L HA 0.359 4.699 4.340 -0.000 0.000 0.286 183 L C 0.424 177.290 176.870 -0.006 0.000 1.024 183 L CA -1.156 53.669 54.840 -0.025 0.000 0.826 183 L CB 0.303 42.317 42.059 -0.075 0.000 1.211 183 L HN 0.311 nan 8.230 nan 0.000 0.422 184 I N 4.990 125.561 120.570 0.003 0.000 2.752 184 I HA -0.055 4.115 4.170 -0.000 0.000 0.286 184 I C 0.564 176.682 176.117 0.001 0.000 1.180 184 I CA 1.016 62.324 61.300 0.012 0.000 1.404 184 I CB 0.302 38.308 38.000 0.009 0.000 1.389 184 I HN 0.653 nan 8.210 nan 0.000 0.549 185 T N 3.979 118.548 114.554 0.024 0.000 2.671 185 T HA 0.152 4.502 4.350 -0.000 0.000 0.300 185 T C -1.474 173.247 174.700 0.035 0.000 1.238 185 T CA -0.670 61.430 62.100 0.000 0.000 1.020 185 T CB 1.737 70.566 68.868 -0.067 0.000 1.503 185 T HN 0.612 nan 8.240 nan 0.000 0.497 186 D N 0.599 121.007 120.400 0.015 0.000 2.325 186 D HA 0.327 4.967 4.640 -0.000 0.000 0.251 186 D C 1.246 177.600 176.300 0.089 0.000 1.196 186 D CA -0.043 53.977 54.000 0.034 0.000 0.866 186 D CB 1.018 41.822 40.800 0.006 0.000 1.101 186 D HN 0.517 nan 8.370 nan 0.000 0.476 187 T N 0.006 114.629 114.554 0.114 0.000 3.086 187 T HA 0.005 4.355 4.350 -0.000 0.000 0.250 187 T C 1.854 176.607 174.700 0.087 0.000 1.074 187 T CA 0.151 62.347 62.100 0.161 0.000 0.988 187 T CB 0.048 68.968 68.868 0.088 0.000 0.988 187 T HN 0.256 nan 8.240 nan 0.000 0.530 188 S N 2.145 117.877 115.700 0.054 0.000 2.389 188 S HA -0.113 4.357 4.470 -0.000 0.000 0.231 188 S C 1.145 175.768 174.600 0.039 0.000 1.052 188 S CA 1.847 60.066 58.200 0.033 0.000 1.053 188 S CB -0.605 62.607 63.200 0.020 0.000 0.886 188 S HN 0.946 nan 8.310 nan 0.000 0.456 189 T N 0.000 114.585 114.554 0.051 0.000 3.816 189 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 189 T CA 0.000 62.131 62.100 0.051 0.000 1.349 189 T CB 0.000 68.882 68.868 0.024 0.000 0.612 189 T HN 0.000 nan 8.240 nan 0.000 0.658