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 2zvw_1_C DATA FIRST_RESID 1 DATA SEQUENCE MLELRLVQGS LLKKVLEAVK DLVNDANFDC STTGFSLQAM DSSHVALVSL DATA SEQUENCE LLRSEGFEHY RCDRNLSMGM NLGNMSKMLK CAGNDDIITI KADDGSDTVT DATA SEQUENCE FMFESPTQDK IADFEMKLMD IDSEHLGIPD AEYHSIVRMP SGEFSRICKD DATA SEQUENCE LSSIGDTVVI SVTKEGVKFS TAGDIGTANI VLRQNTTVDK PEDAIVIEMN DATA SEQUENCE EPVSLSFALR YMNSFTKATP LSETVTISLS SELPVVVEYK VAEMGYIRYY DATA SEQUENCE LAPKI 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 0.000 176.262 176.300 -0.063 0.000 1.140 1 M CA 0.000 55.273 55.300 -0.044 0.000 0.988 1 M CB 0.000 32.577 32.600 -0.039 0.000 1.302 2 L N 3.537 124.714 121.223 -0.077 0.000 2.381 2 L HA 0.662 5.002 4.340 -0.000 0.000 0.274 2 L C -1.405 175.389 176.870 -0.126 0.000 0.988 2 L CA 0.298 55.068 54.840 -0.117 0.000 0.824 2 L CB 1.916 43.918 42.059 -0.095 0.000 1.263 2 L HN 0.778 nan 8.230 nan 0.000 0.410 3 E N 5.615 125.720 120.200 -0.158 0.000 2.343 3 E HA 0.450 4.800 4.350 -0.000 0.000 0.260 3 E C -1.937 174.577 176.600 -0.144 0.000 0.908 3 E CA -0.444 55.893 56.400 -0.106 0.000 0.814 3 E CB 0.995 30.680 29.700 -0.025 0.000 1.302 3 E HN 0.663 nan 8.360 nan 0.000 0.408 4 L N 4.330 125.445 121.223 -0.180 0.000 2.316 4 L HA 0.581 4.921 4.340 -0.000 0.000 0.280 4 L C -0.003 176.895 176.870 0.048 0.000 1.006 4 L CA -0.794 53.912 54.840 -0.224 0.000 0.836 4 L CB 1.537 43.279 42.059 -0.527 0.000 1.221 4 L HN 0.315 nan 8.230 nan 0.000 0.418 5 R N 3.487 124.110 120.500 0.206 0.000 2.229 5 R HA 0.535 4.875 4.340 -0.000 0.000 0.332 5 R C -1.386 175.106 176.300 0.320 0.000 0.989 5 R CA -0.748 55.486 56.100 0.222 0.000 0.842 5 R CB 1.220 31.613 30.300 0.155 0.000 1.119 5 R HN 0.482 nan 8.270 nan 0.000 0.456 6 L N 6.217 127.576 121.223 0.227 0.000 2.294 6 L HA 0.240 4.580 4.340 -0.000 0.000 0.283 6 L C 0.466 177.347 176.870 0.018 0.000 1.015 6 L CA -0.108 54.781 54.840 0.082 0.000 0.831 6 L CB 1.847 43.892 42.059 -0.024 0.000 1.217 6 L HN 0.565 nan 8.230 nan 0.000 0.420 7 V N 2.922 122.836 119.914 -0.001 0.000 2.287 7 V HA -0.200 3.920 4.120 -0.000 0.000 0.248 7 V C 1.286 177.359 176.094 -0.036 0.000 1.053 7 V CA 1.690 63.985 62.300 -0.008 0.000 1.027 7 V CB -0.485 31.336 31.823 -0.004 0.000 0.646 7 V HN 0.890 nan 8.190 nan 0.000 0.447 8 Q N 0.371 120.131 119.800 -0.066 0.000 2.681 8 Q HA 0.253 4.593 4.340 -0.000 0.000 0.222 8 Q C 1.354 177.297 176.000 -0.094 0.000 1.258 8 Q CA 0.178 55.935 55.803 -0.076 0.000 1.014 8 Q CB 0.678 29.367 28.738 -0.081 0.000 1.384 8 Q HN 0.498 nan 8.270 nan 0.000 0.570 9 G N 1.248 109.993 108.800 -0.091 0.000 2.479 9 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.220 9 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.220 9 G C 1.376 176.188 174.900 -0.147 0.000 1.115 9 G CA 0.923 45.951 45.100 -0.121 0.000 0.757 9 G HN 0.673 nan 8.290 nan 0.000 0.560 10 S N 0.446 116.071 115.700 -0.126 0.000 2.419 10 S HA -0.014 4.456 4.470 -0.000 0.000 0.233 10 S C 2.264 176.804 174.600 -0.099 0.000 1.016 10 S CA 0.915 59.044 58.200 -0.118 0.000 0.974 10 S CB -0.327 62.818 63.200 -0.092 0.000 0.786 10 S HN 0.332 nan 8.310 nan 0.000 0.492 11 L N 0.070 121.237 121.223 -0.093 0.000 2.017 11 L HA -0.052 4.288 4.340 -0.000 0.000 0.208 11 L C 2.665 179.496 176.870 -0.065 0.000 1.073 11 L CA 1.162 55.956 54.840 -0.078 0.000 0.745 11 L CB -0.670 41.331 42.059 -0.097 0.000 0.894 11 L HN 0.317 nan 8.230 nan 0.000 0.432 12 L N 0.045 121.218 121.223 -0.084 0.000 2.083 12 L HA -0.203 4.137 4.340 -0.000 0.000 0.209 12 L C 2.499 179.323 176.870 -0.077 0.000 1.083 12 L CA 1.779 56.579 54.840 -0.067 0.000 0.752 12 L CB -0.509 41.489 42.059 -0.103 0.000 0.899 12 L HN 0.115 nan 8.230 nan 0.000 0.433 13 K N -0.631 119.699 120.400 -0.118 0.000 2.026 13 K HA -0.168 4.152 4.320 -0.000 0.000 0.208 13 K C 2.039 178.599 176.600 -0.067 0.000 1.048 13 K CA 1.617 57.830 56.287 -0.123 0.000 0.929 13 K CB -0.186 32.218 32.500 -0.159 0.000 0.713 13 K HN 0.308 nan 8.250 nan 0.000 0.439 14 K N 0.626 120.993 120.400 -0.055 0.000 2.211 14 K HA -0.057 4.263 4.320 -0.000 0.000 0.203 14 K C 2.073 178.671 176.600 -0.003 0.000 1.050 14 K CA 0.778 57.045 56.287 -0.033 0.000 0.945 14 K CB 0.016 32.495 32.500 -0.036 0.000 0.732 14 K HN -0.050 nan 8.250 nan 0.000 0.451 15 V N 1.704 121.626 119.914 0.014 0.000 2.307 15 V HA -0.200 3.920 4.120 -0.000 0.000 0.245 15 V C 2.171 178.325 176.094 0.099 0.000 1.045 15 V CA 1.303 63.639 62.300 0.060 0.000 1.024 15 V CB -0.238 31.640 31.823 0.091 0.000 0.651 15 V HN 0.302 nan 8.190 nan 0.000 0.449 16 L N -0.338 120.939 121.223 0.090 0.000 2.156 16 L HA -0.059 4.281 4.340 -0.000 0.000 0.208 16 L C 2.568 179.487 176.870 0.082 0.000 1.095 16 L CA 1.666 56.575 54.840 0.116 0.000 0.770 16 L CB -1.076 41.026 42.059 0.071 0.000 0.914 16 L HN 0.413 nan 8.230 nan 0.000 0.439 17 E N -0.298 119.926 120.200 0.041 0.000 2.268 17 E HA -0.109 4.241 4.350 -0.000 0.000 0.195 17 E C 2.024 178.654 176.600 0.050 0.000 0.995 17 E CA 0.970 57.387 56.400 0.029 0.000 0.836 17 E CB 0.267 29.965 29.700 -0.002 0.000 0.763 17 E HN 0.419 nan 8.360 nan 0.000 0.491 18 A N 1.167 124.030 122.820 0.072 0.000 1.823 18 A HA -0.119 4.201 4.320 -0.000 0.000 0.214 18 A C 2.490 180.183 177.584 0.183 0.000 1.225 18 A CA 1.679 53.787 52.037 0.119 0.000 0.604 18 A CB -1.114 17.968 19.000 0.137 0.000 0.878 18 A HN 0.175 nan 8.150 nan 0.000 0.450 19 V N 0.406 120.440 119.914 0.201 0.000 2.453 19 V HA -0.331 3.789 4.120 -0.000 0.000 0.252 19 V C 2.207 178.400 176.094 0.165 0.000 1.068 19 V CA 2.707 65.134 62.300 0.211 0.000 1.070 19 V CB -1.370 30.546 31.823 0.155 0.000 0.664 19 V HN 0.768 nan 8.190 nan 0.000 0.461 20 K N 0.342 120.822 120.400 0.133 0.000 2.211 20 K HA -0.209 4.111 4.320 -0.000 0.000 0.204 20 K C 1.578 178.233 176.600 0.090 0.000 1.047 20 K CA 2.071 58.423 56.287 0.108 0.000 0.935 20 K CB -0.547 32.008 32.500 0.092 0.000 0.728 20 K HN 0.487 nan 8.250 nan 0.000 0.452 21 D N 0.435 120.885 120.400 0.083 0.000 2.347 21 D HA -0.033 4.607 4.640 -0.000 0.000 0.213 21 D C 1.606 177.945 176.300 0.065 0.000 0.985 21 D CA 0.510 54.542 54.000 0.053 0.000 0.879 21 D CB 0.335 41.147 40.800 0.019 0.000 0.919 21 D HN 0.220 nan 8.370 nan 0.000 0.526 22 L N -0.227 121.070 121.223 0.122 0.000 2.388 22 L HA 0.150 4.490 4.340 -0.000 0.000 0.209 22 L C 0.079 177.049 176.870 0.168 0.000 1.061 22 L CA 0.625 55.567 54.840 0.170 0.000 0.834 22 L CB 0.801 43.030 42.059 0.282 0.000 1.029 22 L HN -0.330 nan 8.230 nan 0.000 0.473 23 V N 1.004 121.006 119.914 0.147 0.000 2.531 23 V HA 0.350 4.470 4.120 -0.000 0.000 0.301 23 V C 0.288 176.440 176.094 0.096 0.000 1.034 23 V CA -0.741 61.632 62.300 0.121 0.000 0.865 23 V CB 1.511 33.400 31.823 0.109 0.000 0.995 23 V HN 0.143 nan 8.190 nan 0.000 0.424 24 N N 1.891 120.643 118.700 0.086 0.000 2.173 24 N HA 0.031 4.771 4.740 -0.000 0.000 0.184 24 N C 0.124 175.681 175.510 0.079 0.000 1.025 24 N CA 1.014 54.111 53.050 0.079 0.000 0.852 24 N CB 0.323 38.851 38.487 0.069 0.000 0.998 24 N HN 0.686 nan 8.380 nan 0.000 0.427 25 D N -0.440 120.001 120.400 0.068 0.000 2.738 25 D HA 0.632 5.272 4.640 -0.000 0.000 0.237 25 D C -0.812 175.502 176.300 0.024 0.000 1.123 25 D CA -0.344 53.692 54.000 0.059 0.000 0.856 25 D CB 2.798 43.634 40.800 0.059 0.000 1.552 25 D HN 0.096 nan 8.370 nan 0.000 0.480 26 A N 1.922 124.736 122.820 -0.010 0.000 2.601 26 A HA 0.454 4.774 4.320 -0.000 0.000 0.291 26 A C -1.332 176.172 177.584 -0.134 0.000 1.075 26 A CA -0.887 51.098 52.037 -0.086 0.000 0.671 26 A CB 1.416 20.320 19.000 -0.160 0.000 1.277 26 A HN 0.412 nan 8.150 nan 0.000 0.417 27 N N 0.147 118.763 118.700 -0.139 0.000 2.498 27 N HA 0.573 5.313 4.740 -0.000 0.000 0.287 27 N C -1.573 173.788 175.510 -0.250 0.000 1.097 27 N CA 0.325 53.314 53.050 -0.101 0.000 0.973 27 N CB 0.679 39.132 38.487 -0.057 0.000 1.153 27 N HN 0.464 nan 8.380 nan 0.000 0.472 28 F N 0.848 120.760 119.950 -0.063 0.000 2.411 28 F HA 0.229 4.756 4.527 -0.000 0.000 0.352 28 F C 0.364 176.046 175.800 -0.198 0.000 1.123 28 F CA -0.708 57.144 58.000 -0.248 0.000 1.044 28 F CB 1.152 39.967 39.000 -0.309 0.000 1.135 28 F HN 0.158 nan 8.300 nan 0.000 0.461 29 D N 3.515 123.874 120.400 -0.069 0.000 2.233 29 D HA 0.306 4.946 4.640 -0.000 0.000 0.240 29 D C -0.905 175.411 176.300 0.026 0.000 1.074 29 D CA -0.087 53.916 54.000 0.004 0.000 0.838 29 D CB 1.573 42.392 40.800 0.031 0.000 1.124 29 D HN 0.339 nan 8.370 nan 0.000 0.475 30 C N 2.198 121.560 119.300 0.104 0.000 2.322 30 C HA 0.711 5.170 4.460 -0.000 0.000 0.324 30 C C 0.655 175.733 174.990 0.147 0.000 1.284 30 C CA -0.650 58.480 59.018 0.188 0.000 1.606 30 C CB 0.078 27.934 27.740 0.194 0.000 2.251 30 C HN 0.711 nan 8.230 nan 0.000 0.502 31 S N 1.414 117.230 115.700 0.194 0.000 2.794 31 S HA 0.469 4.939 4.470 -0.000 0.000 0.299 31 S C 0.538 175.272 174.600 0.223 0.000 1.179 31 S CA -0.305 57.985 58.200 0.150 0.000 0.838 31 S CB 0.891 64.149 63.200 0.097 0.000 1.206 31 S HN 0.546 nan 8.310 nan 0.000 0.523 32 T N 1.546 116.190 114.554 0.151 0.000 2.833 32 T HA -0.057 4.293 4.350 -0.000 0.000 0.269 32 T C 1.710 176.448 174.700 0.064 0.000 1.054 32 T CA 2.222 64.411 62.100 0.149 0.000 1.135 32 T CB -0.881 68.034 68.868 0.079 0.000 0.869 32 T HN 0.733 nan 8.240 nan 0.000 0.466 33 T N 0.360 114.937 114.554 0.038 0.000 2.674 33 T HA 0.308 4.658 4.350 -0.000 0.000 0.265 33 T C 1.115 175.761 174.700 -0.091 0.000 1.039 33 T CA 1.298 63.389 62.100 -0.016 0.000 1.150 33 T CB -0.381 68.497 68.868 0.017 0.000 0.864 33 T HN 0.663 nan 8.240 nan 0.000 0.427 34 G N -0.328 108.466 108.800 -0.010 0.000 2.327 34 G HA2 0.354 4.314 3.960 -0.000 0.000 0.291 34 G HA3 0.354 4.314 3.960 -0.000 0.000 0.291 34 G C -1.971 173.089 174.900 0.268 0.000 1.290 34 G CA -1.059 44.042 45.100 0.001 0.000 0.857 34 G HN 0.111 nan 8.290 nan 0.000 0.520 35 F N 2.672 122.729 119.950 0.178 0.000 2.413 35 F HA 0.650 5.177 4.527 -0.000 0.000 0.359 35 F C 0.828 176.746 175.800 0.196 0.000 1.122 35 F CA -0.032 58.106 58.000 0.229 0.000 1.160 35 F CB 0.885 40.076 39.000 0.318 0.000 1.146 35 F HN 0.741 nan 8.300 nan 0.000 0.514 36 S N 6.469 122.111 115.700 -0.095 0.000 2.704 36 S HA 0.890 5.360 4.470 -0.000 0.000 0.296 36 S C -1.327 173.160 174.600 -0.189 0.000 1.138 36 S CA -0.882 57.258 58.200 -0.099 0.000 0.875 36 S CB 2.120 65.288 63.200 -0.053 0.000 1.151 36 S HN 0.868 nan 8.310 nan 0.000 0.500 37 L N 0.145 121.264 121.223 -0.173 0.000 2.592 37 L HA 0.571 4.911 4.340 -0.000 0.000 0.258 37 L C -1.945 174.807 176.870 -0.198 0.000 0.926 37 L CA -0.176 54.514 54.840 -0.250 0.000 0.885 37 L CB 1.966 43.765 42.059 -0.433 0.000 1.380 37 L HN 0.974 nan 8.230 nan 0.000 0.415 38 Q N 3.495 123.176 119.800 -0.199 0.000 2.271 38 Q HA 0.834 5.174 4.340 -0.000 0.000 0.268 38 Q C -1.923 174.031 176.000 -0.076 0.000 1.021 38 Q CA -0.413 55.238 55.803 -0.253 0.000 0.802 38 Q CB 2.440 30.803 28.738 -0.625 0.000 1.282 38 Q HN 0.871 nan 8.270 nan 0.000 0.431 39 A N 3.814 126.609 122.820 -0.043 0.000 2.605 39 A HA 0.675 4.995 4.320 -0.000 0.000 0.294 39 A C -1.500 176.105 177.584 0.035 0.000 1.062 39 A CA -0.687 51.364 52.037 0.022 0.000 0.682 39 A CB 1.634 20.646 19.000 0.019 0.000 1.278 39 A HN 0.733 nan 8.150 nan 0.000 0.410 40 M N 1.884 121.506 119.600 0.037 0.000 2.654 40 M HA 0.336 4.816 4.480 -0.000 0.000 0.310 40 M C 0.049 176.446 176.300 0.162 0.000 1.211 40 M CA -0.896 54.447 55.300 0.072 0.000 0.947 40 M CB 1.294 33.867 32.600 -0.046 0.000 1.647 40 M HN 0.949 nan 8.290 nan 0.000 0.481 41 D N 0.299 120.835 120.400 0.227 0.000 2.380 41 D HA 0.032 4.672 4.640 -0.000 0.000 0.254 41 D C 0.881 177.341 176.300 0.266 0.000 1.288 41 D CA 0.003 54.153 54.000 0.250 0.000 1.008 41 D CB 0.316 41.308 40.800 0.321 0.000 1.099 41 D HN 0.705 nan 8.370 nan 0.000 0.537 42 S N -0.479 115.341 115.700 0.199 0.000 2.399 42 S HA -0.159 4.311 4.470 -0.000 0.000 0.231 42 S C 1.824 176.453 174.600 0.049 0.000 1.022 42 S CA 1.140 59.418 58.200 0.130 0.000 0.983 42 S CB -0.507 62.742 63.200 0.080 0.000 0.803 42 S HN 0.440 nan 8.310 nan 0.000 0.480 43 S N 0.181 115.950 115.700 0.116 0.000 2.496 43 S HA 0.092 4.562 4.470 -0.000 0.000 0.224 43 S C 0.011 174.665 174.600 0.091 0.000 0.996 43 S CA 0.456 58.689 58.200 0.054 0.000 0.927 43 S CB -0.362 62.927 63.200 0.148 0.000 0.774 43 S HN 0.697 nan 8.310 nan 0.000 0.524 44 H N -1.543 117.571 119.070 0.073 0.000 3.109 44 H HA -0.112 4.444 4.556 -0.000 0.000 0.245 44 H C 1.000 176.342 175.328 0.022 0.000 1.187 44 H CA 0.586 56.663 56.048 0.049 0.000 1.136 44 H CB -2.264 27.521 29.762 0.038 0.000 1.243 44 H HN 0.263 nan 8.280 nan 0.000 0.328 45 V N -1.159 118.814 119.914 0.099 0.000 2.535 45 V HA 0.195 4.315 4.120 -0.000 0.000 0.246 45 V C 1.675 177.715 176.094 -0.089 0.000 1.045 45 V CA 1.460 63.718 62.300 -0.070 0.000 1.058 45 V CB -0.041 31.603 31.823 -0.299 0.000 0.689 45 V HN 0.625 nan 8.190 nan 0.000 0.461 46 A N -0.338 122.470 122.820 -0.019 0.000 2.354 46 A HA 0.825 5.145 4.320 -0.000 0.000 0.321 46 A C -1.126 176.577 177.584 0.198 0.000 1.125 46 A CA -0.452 51.677 52.037 0.154 0.000 0.799 46 A CB 1.823 21.026 19.000 0.339 0.000 1.293 46 A HN 0.248 nan 8.150 nan 0.000 0.452 47 L N 1.296 122.655 121.223 0.227 0.000 2.422 47 L HA 0.795 5.135 4.340 -0.000 0.000 0.264 47 L C -1.588 175.415 176.870 0.220 0.000 0.984 47 L CA -0.831 54.102 54.840 0.154 0.000 0.819 47 L CB 2.083 44.146 42.059 0.006 0.000 1.330 47 L HN 0.678 nan 8.230 nan 0.000 0.410 48 V N 3.331 123.330 119.914 0.142 0.000 2.487 48 V HA 0.645 4.765 4.120 -0.000 0.000 0.298 48 V C -0.827 175.266 176.094 -0.002 0.000 1.028 48 V CA -0.006 62.342 62.300 0.079 0.000 0.860 48 V CB 2.031 33.921 31.823 0.113 0.000 0.991 48 V HN 0.803 nan 8.190 nan 0.000 0.427 49 S N 6.544 122.252 115.700 0.014 0.000 2.498 49 S HA 0.746 5.216 4.470 -0.000 0.000 0.317 49 S C -1.069 173.565 174.600 0.056 0.000 1.090 49 S CA -0.542 57.679 58.200 0.035 0.000 1.089 49 S CB 1.149 64.437 63.200 0.146 0.000 0.997 49 S HN 0.933 nan 8.310 nan 0.000 0.470 50 L N 5.685 126.899 121.223 -0.015 0.000 2.346 50 L HA 0.919 5.259 4.340 -0.000 0.000 0.274 50 L C -1.715 175.062 176.870 -0.156 0.000 1.007 50 L CA -0.651 54.153 54.840 -0.060 0.000 0.818 50 L CB 1.793 43.835 42.059 -0.029 0.000 1.284 50 L HN 0.634 nan 8.230 nan 0.000 0.424 51 L N 5.556 126.546 121.223 -0.388 0.000 2.505 51 L HA 0.582 4.922 4.340 -0.000 0.000 0.266 51 L C -1.921 174.786 176.870 -0.272 0.000 0.954 51 L CA -0.229 54.370 54.840 -0.403 0.000 0.852 51 L CB 1.918 43.545 42.059 -0.720 0.000 1.282 51 L HN 0.592 nan 8.230 nan 0.000 0.403 52 L N 5.814 127.053 121.223 0.027 0.000 2.366 52 L HA 0.539 4.879 4.340 -0.000 0.000 0.266 52 L C 0.131 177.129 176.870 0.213 0.000 1.010 52 L CA -0.684 54.229 54.840 0.121 0.000 0.879 52 L CB 1.110 43.371 42.059 0.337 0.000 1.228 52 L HN 0.603 nan 8.230 nan 0.000 0.439 53 R N 0.682 121.204 120.500 0.037 0.000 2.640 53 R HA -0.019 4.321 4.340 -0.000 0.000 0.270 53 R C 1.530 177.867 176.300 0.061 0.000 1.024 53 R CA 0.398 56.507 56.100 0.015 0.000 1.085 53 R CB 0.699 30.982 30.300 -0.028 0.000 0.963 53 R HN 0.741 nan 8.270 nan 0.000 0.426 54 S N 1.867 117.459 115.700 -0.180 0.000 2.402 54 S HA -0.230 4.240 4.470 -0.000 0.000 0.233 54 S C 1.246 175.818 174.600 -0.048 0.000 1.030 54 S CA 1.555 59.462 58.200 -0.489 0.000 1.003 54 S CB -0.143 62.514 63.200 -0.904 0.000 0.813 54 S HN 0.660 nan 8.310 nan 0.000 0.477 55 E N 1.730 121.907 120.200 -0.037 0.000 2.160 55 E HA 0.025 4.375 4.350 -0.000 0.000 0.195 55 E C 2.229 178.838 176.600 0.014 0.000 0.991 55 E CA 1.058 57.457 56.400 -0.001 0.000 0.810 55 E CB -0.964 28.727 29.700 -0.016 0.000 0.742 55 E HN 0.706 nan 8.360 nan 0.000 0.466 56 G N 0.143 108.924 108.800 -0.032 0.000 2.443 56 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.219 56 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.219 56 G C 0.063 174.835 174.900 -0.212 0.000 1.131 56 G CA -0.033 44.964 45.100 -0.171 0.000 0.775 56 G HN 0.074 nan 8.290 nan 0.000 0.547 57 F N 0.679 120.638 119.950 0.015 0.000 2.427 57 F HA 0.274 4.801 4.527 -0.000 0.000 0.352 57 F C 1.530 177.381 175.800 0.085 0.000 1.100 57 F CA -0.788 57.259 58.000 0.079 0.000 1.191 57 F CB 1.219 40.340 39.000 0.202 0.000 1.128 57 F HN -0.001 nan 8.300 nan 0.000 0.533 58 E N 1.868 122.209 120.200 0.235 0.000 2.268 58 E HA -0.213 4.137 4.350 -0.000 0.000 0.195 58 E C -0.431 176.321 176.600 0.255 0.000 0.995 58 E CA 0.987 57.496 56.400 0.182 0.000 0.836 58 E CB 0.031 29.809 29.700 0.130 0.000 0.763 58 E HN 0.739 nan 8.360 nan 0.000 0.491 59 H N -1.455 117.732 119.070 0.195 0.000 3.096 59 H HA 0.219 4.775 4.556 -0.000 0.000 0.335 59 H C -2.155 173.278 175.328 0.174 0.000 0.990 59 H CA -0.630 55.505 56.048 0.145 0.000 1.393 59 H CB 0.654 30.462 29.762 0.076 0.000 1.742 59 H HN -0.065 nan 8.280 nan 0.000 0.501 60 Y N 5.132 125.299 120.300 -0.222 0.000 2.363 60 Y HA 0.411 4.961 4.550 0.000 0.000 0.325 60 Y C -0.936 174.815 175.900 -0.248 0.000 0.984 60 Y CA -0.746 57.232 58.100 -0.202 0.000 1.248 60 Y CB 0.738 39.119 38.460 -0.132 0.000 1.116 60 Y HN 0.613 nan 8.280 nan 0.000 0.470 61 R N 5.215 125.414 120.500 -0.502 0.000 2.409 61 R HA 0.660 5.000 4.340 -0.000 0.000 0.313 61 R C -1.917 174.147 176.300 -0.393 0.000 0.953 61 R CA -0.338 55.569 56.100 -0.320 0.000 0.849 61 R CB 0.835 31.062 30.300 -0.123 0.000 1.171 61 R HN 0.741 nan 8.270 nan 0.000 0.458 62 C N 5.654 124.797 119.300 -0.261 0.000 3.078 62 C HA 0.251 4.711 4.460 -0.000 0.000 0.320 62 C C 0.513 175.465 174.990 -0.064 0.000 1.039 62 C CA -0.748 58.161 59.018 -0.183 0.000 1.386 62 C CB 0.344 27.975 27.740 -0.182 0.000 1.836 62 C HN 0.929 nan 8.230 nan 0.000 0.514 63 D N 2.306 122.674 120.400 -0.054 0.000 2.144 63 D HA -0.061 4.579 4.640 -0.000 0.000 0.199 63 D C 1.039 177.334 176.300 -0.008 0.000 0.984 63 D CA 1.350 55.335 54.000 -0.025 0.000 0.834 63 D CB 0.205 40.991 40.800 -0.024 0.000 0.955 63 D HN 0.835 nan 8.370 nan 0.000 0.465 64 R N -0.590 119.906 120.500 -0.007 0.000 2.707 64 R HA 0.389 4.729 4.340 -0.000 0.000 0.272 64 R C -1.149 175.160 176.300 0.015 0.000 1.011 64 R CA -0.756 55.348 56.100 0.006 0.000 0.893 64 R CB 0.834 31.136 30.300 0.003 0.000 1.233 64 R HN -0.251 nan 8.270 nan 0.000 0.464 65 N N 1.535 120.250 118.700 0.025 0.000 2.447 65 N HA 0.212 4.952 4.740 -0.000 0.000 0.263 65 N C -0.640 174.888 175.510 0.030 0.000 1.226 65 N CA -0.060 53.011 53.050 0.035 0.000 0.906 65 N CB 0.456 38.965 38.487 0.036 0.000 1.060 65 N HN 0.410 nan 8.380 nan 0.000 0.468 66 L N -0.899 120.347 121.223 0.039 0.000 2.409 66 L HA 0.763 5.103 4.340 -0.000 0.000 0.255 66 L C -0.842 176.058 176.870 0.051 0.000 1.027 66 L CA -0.803 54.059 54.840 0.036 0.000 0.834 66 L CB 2.073 44.149 42.059 0.029 0.000 1.426 66 L HN 0.157 nan 8.230 nan 0.000 0.411 67 S N 1.458 117.185 115.700 0.046 0.000 2.521 67 S HA 0.800 5.270 4.470 -0.000 0.000 0.295 67 S C -0.780 173.866 174.600 0.076 0.000 1.098 67 S CA -0.573 57.661 58.200 0.056 0.000 0.999 67 S CB 1.525 64.739 63.200 0.023 0.000 1.034 67 S HN 0.647 nan 8.310 nan 0.000 0.483 68 M N 2.708 122.386 119.600 0.129 0.000 2.078 68 M HA 0.373 4.853 4.480 -0.000 0.000 0.320 68 M C 0.468 176.877 176.300 0.182 0.000 0.969 68 M CA -0.595 54.799 55.300 0.158 0.000 0.929 68 M CB 1.504 34.231 32.600 0.210 0.000 1.504 68 M HN 0.785 nan 8.290 nan 0.000 0.419 69 G N 4.662 113.533 108.800 0.118 0.000 2.364 69 G HA2 0.592 4.552 3.960 -0.000 0.000 0.267 69 G HA3 0.592 4.552 3.960 -0.000 0.000 0.267 69 G C -0.612 174.381 174.900 0.156 0.000 1.233 69 G CA -0.291 44.871 45.100 0.104 0.000 0.885 69 G HN 0.665 nan 8.290 nan 0.000 0.490 70 M N 1.926 121.637 119.600 0.186 0.000 2.484 70 M HA 0.214 4.694 4.480 -0.000 0.000 0.289 70 M C -0.703 175.712 176.300 0.192 0.000 1.206 70 M CA -0.960 54.481 55.300 0.234 0.000 0.892 70 M CB 2.623 35.464 32.600 0.403 0.000 1.712 70 M HN 0.500 nan 8.290 nan 0.000 0.462 71 N N 3.045 121.851 118.700 0.177 0.000 2.402 71 N HA 0.195 4.935 4.740 -0.000 0.000 0.252 71 N C 0.524 176.142 175.510 0.179 0.000 1.118 71 N CA 0.090 53.227 53.050 0.146 0.000 0.945 71 N CB 0.642 39.204 38.487 0.125 0.000 1.147 71 N HN 0.717 nan 8.380 nan 0.000 0.495 72 L N 2.858 124.185 121.223 0.172 0.000 2.079 72 L HA -0.097 4.243 4.340 -0.000 0.000 0.210 72 L C 2.344 179.303 176.870 0.147 0.000 1.081 72 L CA 1.408 56.365 54.840 0.195 0.000 0.752 72 L CB -0.603 41.557 42.059 0.168 0.000 0.896 72 L HN 0.556 nan 8.230 nan 0.000 0.433 73 G N 0.144 109.013 108.800 0.115 0.000 2.421 73 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.216 73 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.216 73 G C 1.367 176.324 174.900 0.095 0.000 1.171 73 G CA 0.821 45.975 45.100 0.090 0.000 0.775 73 G HN 0.321 nan 8.290 nan 0.000 0.543 74 N N 0.131 118.900 118.700 0.115 0.000 2.084 74 N HA -0.094 4.646 4.740 -0.000 0.000 0.190 74 N C 2.066 177.666 175.510 0.149 0.000 1.030 74 N CA 1.279 54.408 53.050 0.132 0.000 0.849 74 N CB -0.457 38.117 38.487 0.145 0.000 1.012 74 N HN 0.379 nan 8.380 nan 0.000 0.423 75 M N -0.046 119.651 119.600 0.161 0.000 2.159 75 M HA -0.106 4.374 4.480 -0.000 0.000 0.263 75 M C 2.104 178.392 176.300 -0.021 0.000 1.063 75 M CA 1.296 56.662 55.300 0.110 0.000 1.110 75 M CB -0.054 32.637 32.600 0.152 0.000 1.374 75 M HN 0.060 nan 8.290 nan 0.000 0.411 76 S N 0.312 116.026 115.700 0.025 0.000 2.368 76 S HA -0.139 4.331 4.470 -0.000 0.000 0.224 76 S C 1.771 176.359 174.600 -0.019 0.000 1.029 76 S CA 1.398 59.591 58.200 -0.011 0.000 0.988 76 S CB -0.135 63.081 63.200 0.026 0.000 0.838 76 S HN 0.518 nan 8.310 nan 0.000 0.462 77 K N 0.278 120.695 120.400 0.030 0.000 2.097 77 K HA -0.030 4.290 4.320 -0.000 0.000 0.206 77 K C 2.202 178.828 176.600 0.044 0.000 1.049 77 K CA 1.526 57.840 56.287 0.046 0.000 0.933 77 K CB -0.203 32.350 32.500 0.087 0.000 0.717 77 K HN 0.449 nan 8.250 nan 0.000 0.442 78 M N 0.409 120.042 119.600 0.055 0.000 2.156 78 M HA -0.109 4.371 4.480 -0.000 0.000 0.264 78 M C 2.037 178.250 176.300 -0.146 0.000 1.067 78 M CA 1.403 56.718 55.300 0.024 0.000 1.131 78 M CB -0.231 32.490 32.600 0.201 0.000 1.368 78 M HN 0.108 nan 8.290 nan 0.000 0.416 79 L N -0.034 121.080 121.223 -0.182 0.000 2.275 79 L HA -0.153 4.187 4.340 -0.000 0.000 0.215 79 L C 2.439 179.087 176.870 -0.370 0.000 1.119 79 L CA 0.861 55.507 54.840 -0.322 0.000 0.790 79 L CB -0.646 41.224 42.059 -0.315 0.000 0.919 79 L HN 0.334 nan 8.230 nan 0.000 0.443 80 K N -0.037 120.231 120.400 -0.219 0.000 2.283 80 K HA -0.143 4.177 4.320 -0.000 0.000 0.202 80 K C 1.901 178.384 176.600 -0.195 0.000 1.048 80 K CA 1.009 57.194 56.287 -0.171 0.000 0.948 80 K CB -0.029 32.422 32.500 -0.081 0.000 0.742 80 K HN 0.378 nan 8.250 nan 0.000 0.458 81 C N 0.752 119.911 119.300 -0.235 0.000 2.500 81 C HA 0.244 4.704 4.460 -0.000 0.000 0.273 81 C C 1.226 176.033 174.990 -0.304 0.000 1.428 81 C CA -0.384 58.529 59.018 -0.174 0.000 1.766 81 C CB -0.824 26.853 27.740 -0.105 0.000 1.817 81 C HN 0.425 nan 8.230 nan 0.000 0.543 82 A N 0.802 123.176 122.820 -0.743 0.000 2.327 82 A HA 0.572 4.892 4.320 -0.000 0.000 0.283 82 A C 0.642 177.962 177.584 -0.439 0.000 1.127 82 A CA 0.241 51.729 52.037 -0.915 0.000 0.810 82 A CB 0.101 18.014 19.000 -1.812 0.000 1.066 82 A HN 0.466 nan 8.150 nan 0.000 0.492 83 G N 0.400 109.041 108.800 -0.266 0.000 2.467 83 G HA2 0.246 4.206 3.960 -0.000 0.000 0.257 83 G HA3 0.246 4.206 3.960 -0.000 0.000 0.257 83 G C 0.488 175.284 174.900 -0.173 0.000 1.227 83 G CA -0.328 44.674 45.100 -0.163 0.000 0.835 83 G HN 0.888 nan 8.290 nan 0.000 0.556 84 N N 0.723 119.342 118.700 -0.135 0.000 2.258 84 N HA -0.151 4.589 4.740 -0.000 0.000 0.187 84 N C 1.066 176.518 175.510 -0.097 0.000 1.012 84 N CA 1.109 54.087 53.050 -0.119 0.000 0.870 84 N CB 0.174 38.608 38.487 -0.088 0.000 0.977 84 N HN 0.593 nan 8.380 nan 0.000 0.434 85 D N 0.206 120.559 120.400 -0.079 0.000 2.323 85 D HA -0.001 4.639 4.640 -0.000 0.000 0.209 85 D C -0.329 175.941 176.300 -0.051 0.000 0.973 85 D CA 0.360 54.327 54.000 -0.055 0.000 0.874 85 D CB 0.203 40.980 40.800 -0.038 0.000 0.930 85 D HN 0.133 nan 8.370 nan 0.000 0.521 86 D N -0.022 120.335 120.400 -0.073 0.000 2.400 86 D HA 0.085 4.725 4.640 -0.000 0.000 0.238 86 D C 0.175 176.456 176.300 -0.032 0.000 1.157 86 D CA 0.213 54.184 54.000 -0.049 0.000 0.889 86 D CB 0.826 41.576 40.800 -0.084 0.000 1.199 86 D HN 0.088 nan 8.370 nan 0.000 0.436 87 I N 2.470 123.052 120.570 0.020 0.000 2.297 87 I HA 0.202 4.372 4.170 -0.000 0.000 0.291 87 I C 0.186 176.359 176.117 0.093 0.000 1.033 87 I CA -0.403 60.920 61.300 0.038 0.000 1.253 87 I CB 0.474 38.499 38.000 0.041 0.000 1.396 87 I HN 0.053 nan 8.210 nan 0.000 0.476 88 I N 5.762 126.385 120.570 0.089 0.000 2.396 88 I HA 0.310 4.480 4.170 -0.000 0.000 0.292 88 I C 0.037 176.247 176.117 0.155 0.000 0.999 88 I CA -0.102 61.307 61.300 0.181 0.000 1.310 88 I CB 1.403 39.480 38.000 0.127 0.000 1.404 88 I HN 0.459 nan 8.210 nan 0.000 0.496 89 T N 6.709 121.366 114.554 0.171 0.000 2.881 89 T HA 0.525 4.875 4.350 -0.000 0.000 0.291 89 T C -0.235 174.526 174.700 0.101 0.000 0.990 89 T CA -0.375 61.787 62.100 0.103 0.000 0.976 89 T CB 1.216 70.114 68.868 0.049 0.000 0.970 89 T HN 0.264 nan 8.240 nan 0.000 0.438 90 I N 3.702 124.300 120.570 0.047 0.000 2.315 90 I HA 0.392 4.562 4.170 -0.000 0.000 0.291 90 I C 0.163 176.230 176.117 -0.083 0.000 1.006 90 I CA -0.575 60.732 61.300 0.012 0.000 1.265 90 I CB 0.972 38.947 38.000 -0.043 0.000 1.387 90 I HN 0.316 nan 8.210 nan 0.000 0.475 91 K N 5.514 125.839 120.400 -0.124 0.000 2.345 91 K HA 0.843 5.163 4.320 -0.000 0.000 0.255 91 K C -1.029 175.487 176.600 -0.139 0.000 0.934 91 K CA -0.621 55.594 56.287 -0.120 0.000 0.801 91 K CB 2.582 35.019 32.500 -0.105 0.000 1.137 91 K HN 0.682 nan 8.250 nan 0.000 0.424 92 A N 2.670 125.428 122.820 -0.104 0.000 2.465 92 A HA 0.370 4.690 4.320 -0.000 0.000 0.292 92 A C -1.736 175.810 177.584 -0.063 0.000 1.041 92 A CA -0.941 51.044 52.037 -0.087 0.000 0.718 92 A CB 0.946 19.907 19.000 -0.066 0.000 1.266 92 A HN 0.631 nan 8.150 nan 0.000 0.403 93 D N 2.285 122.651 120.400 -0.057 0.000 2.359 93 D HA 0.356 4.996 4.640 -0.000 0.000 0.230 93 D C 0.214 176.495 176.300 -0.032 0.000 1.118 93 D CA -0.034 53.941 54.000 -0.043 0.000 0.844 93 D CB 1.505 42.280 40.800 -0.042 0.000 1.059 93 D HN 0.519 nan 8.370 nan 0.000 0.493 94 D N 1.430 121.815 120.400 -0.025 0.000 2.280 94 D HA -0.131 4.509 4.640 -0.000 0.000 0.206 94 D C 1.990 178.282 176.300 -0.014 0.000 0.988 94 D CA 1.047 55.037 54.000 -0.016 0.000 0.886 94 D CB 0.131 40.924 40.800 -0.012 0.000 0.914 94 D HN 0.562 nan 8.370 nan 0.000 0.473 95 G N -0.630 108.159 108.800 -0.017 0.000 2.920 95 G HA2 0.059 4.019 3.960 -0.000 0.000 0.208 95 G HA3 0.059 4.019 3.960 -0.000 0.000 0.208 95 G C 0.316 175.206 174.900 -0.016 0.000 1.159 95 G CA 0.337 45.428 45.100 -0.015 0.000 0.784 95 G HN 0.375 nan 8.290 nan 0.000 0.535 96 S N -0.308 115.380 115.700 -0.020 0.000 2.599 96 S HA 0.439 4.909 4.470 -0.000 0.000 0.294 96 S C -0.440 174.149 174.600 -0.018 0.000 1.094 96 S CA -0.560 57.627 58.200 -0.022 0.000 0.931 96 S CB 2.196 65.378 63.200 -0.031 0.000 1.093 96 S HN 0.090 nan 8.310 nan 0.000 0.488 97 D N 0.770 121.161 120.400 -0.014 0.000 2.889 97 D HA 0.202 4.842 4.640 -0.000 0.000 0.243 97 D C 0.006 176.298 176.300 -0.012 0.000 1.270 97 D CA -0.219 53.777 54.000 -0.006 0.000 0.838 97 D CB -0.534 40.267 40.800 0.002 0.000 1.040 97 D HN 0.648 nan 8.370 nan 0.000 0.480 98 T N -3.358 111.177 114.554 -0.032 0.000 2.903 98 T HA 0.562 4.912 4.350 -0.000 0.000 0.299 98 T C -0.731 173.909 174.700 -0.100 0.000 1.093 98 T CA -0.963 61.103 62.100 -0.057 0.000 1.002 98 T CB 2.191 71.020 68.868 -0.064 0.000 1.127 98 T HN -0.014 nan 8.240 nan 0.000 0.488 99 V N 0.882 120.694 119.914 -0.170 0.000 2.823 99 V HA 0.778 4.898 4.120 -0.000 0.000 0.312 99 V C -0.903 174.900 176.094 -0.486 0.000 1.072 99 V CA -0.279 61.839 62.300 -0.304 0.000 0.937 99 V CB 2.328 33.955 31.823 -0.328 0.000 1.013 99 V HN 1.202 nan 8.190 nan 0.000 0.430 100 T N 6.909 121.167 114.554 -0.494 0.000 2.792 100 T HA 0.589 4.939 4.350 -0.000 0.000 0.280 100 T C -0.900 173.499 174.700 -0.502 0.000 0.990 100 T CA 0.115 61.947 62.100 -0.446 0.000 0.960 100 T CB 0.704 69.438 68.868 -0.223 0.000 0.939 100 T HN 0.433 nan 8.240 nan 0.000 0.439 101 F N 3.832 123.721 119.950 -0.103 0.000 2.361 101 F HA 0.482 5.009 4.527 -0.000 0.000 0.364 101 F C 0.455 176.007 175.800 -0.412 0.000 1.117 101 F CA -1.198 56.683 58.000 -0.199 0.000 1.071 101 F CB 1.053 39.931 39.000 -0.203 0.000 1.188 101 F HN 0.115 nan 8.300 nan 0.000 0.464 102 M N 4.318 123.870 119.600 -0.080 0.000 2.300 102 M HA 0.390 4.870 4.480 -0.000 0.000 0.348 102 M C -1.133 175.210 176.300 0.071 0.000 1.151 102 M CA -0.596 54.643 55.300 -0.101 0.000 1.046 102 M CB 1.088 33.682 32.600 -0.009 0.000 1.647 102 M HN 0.296 nan 8.290 nan 0.000 0.451 103 F N 1.744 121.746 119.950 0.087 0.000 2.445 103 F HA 0.470 4.997 4.527 -0.000 0.000 0.348 103 F C 0.266 176.088 175.800 0.036 0.000 1.125 103 F CA -1.113 56.907 58.000 0.033 0.000 0.983 103 F CB 0.889 39.888 39.000 -0.001 0.000 1.198 103 F HN 0.507 nan 8.300 nan 0.000 0.436 104 E N 1.183 121.501 120.200 0.197 0.000 2.199 104 E HA 0.480 4.830 4.350 -0.000 0.000 0.269 104 E C -0.544 176.100 176.600 0.074 0.000 0.899 104 E CA -0.792 55.675 56.400 0.111 0.000 0.772 104 E CB 2.117 31.861 29.700 0.073 0.000 1.155 104 E HN 0.541 nan 8.360 nan 0.000 0.408 105 S N 1.991 117.726 115.700 0.058 0.000 2.603 105 S HA 0.183 4.653 4.470 -0.000 0.000 0.268 105 S C -1.916 172.699 174.600 0.024 0.000 1.317 105 S CA -1.132 57.088 58.200 0.033 0.000 1.012 105 S CB 1.181 64.399 63.200 0.031 0.000 0.926 105 S HN 0.240 nan 8.310 nan 0.000 0.539 106 P HA -0.111 nan 4.420 nan 0.000 0.216 106 P C 1.618 178.925 177.300 0.011 0.000 1.150 106 P CA 1.806 64.912 63.100 0.010 0.000 0.843 106 P CB -0.330 31.372 31.700 0.004 0.000 0.787 107 T N -4.818 109.743 114.554 0.011 0.000 3.085 107 T HA -0.034 4.316 4.350 -0.000 0.000 0.263 107 T C 1.018 175.726 174.700 0.013 0.000 1.127 107 T CA 0.339 62.445 62.100 0.011 0.000 1.103 107 T CB -0.828 68.046 68.868 0.010 0.000 0.921 107 T HN 0.177 nan 8.240 nan 0.000 0.510 108 Q N 0.524 120.335 119.800 0.018 0.000 2.465 108 Q HA -0.181 4.159 4.340 -0.000 0.000 0.248 108 Q C 0.110 176.123 176.000 0.021 0.000 0.819 108 Q CA 0.895 56.711 55.803 0.021 0.000 1.219 108 Q CB -1.873 26.873 28.738 0.014 0.000 1.472 108 Q HN 0.840 nan 8.270 nan 0.000 0.630 109 D N 0.806 121.219 120.400 0.022 0.000 2.355 109 D HA 0.021 4.661 4.640 -0.000 0.000 0.218 109 D C 0.459 176.776 176.300 0.029 0.000 1.004 109 D CA 1.037 55.049 54.000 0.021 0.000 0.880 109 D CB 0.246 41.056 40.800 0.017 0.000 0.911 109 D HN 0.331 nan 8.370 nan 0.000 0.528 110 K N 0.575 120.998 120.400 0.039 0.000 2.578 110 K HA 0.495 4.815 4.320 -0.000 0.000 0.250 110 K C -1.693 174.950 176.600 0.073 0.000 0.955 110 K CA -0.616 55.704 56.287 0.055 0.000 0.825 110 K CB 1.129 33.665 32.500 0.060 0.000 1.151 110 K HN -0.004 nan 8.250 nan 0.000 0.432 111 I N 3.508 124.121 120.570 0.072 0.000 2.439 111 I HA 0.585 4.755 4.170 -0.000 0.000 0.285 111 I C -0.646 175.528 176.117 0.095 0.000 1.021 111 I CA -1.141 60.206 61.300 0.079 0.000 1.091 111 I CB 2.067 40.093 38.000 0.044 0.000 1.242 111 I HN 0.875 nan 8.210 nan 0.000 0.439 112 A N 4.253 127.161 122.820 0.147 0.000 2.324 112 A HA 0.672 4.992 4.320 -0.000 0.000 0.330 112 A C -1.099 176.524 177.584 0.065 0.000 1.165 112 A CA -0.406 51.740 52.037 0.183 0.000 0.813 112 A CB 1.270 20.529 19.000 0.432 0.000 1.197 112 A HN 0.655 nan 8.150 nan 0.000 0.484 113 D N 1.059 121.478 120.400 0.031 0.000 2.505 113 D HA 0.542 5.182 4.640 -0.000 0.000 0.250 113 D C -1.890 174.346 176.300 -0.107 0.000 1.164 113 D CA -0.163 53.808 54.000 -0.048 0.000 0.870 113 D CB 0.468 41.219 40.800 -0.081 0.000 1.160 113 D HN 0.161 nan 8.370 nan 0.000 0.549 114 F N 2.347 122.151 119.950 -0.243 0.000 2.366 114 F HA 0.349 4.876 4.527 0.000 0.000 0.366 114 F C 0.431 176.168 175.800 -0.105 0.000 1.096 114 F CA -0.808 57.117 58.000 -0.125 0.000 1.060 114 F CB 1.428 40.379 39.000 -0.081 0.000 1.282 114 F HN 0.130 nan 8.300 nan 0.000 0.450 115 E N 3.555 123.739 120.200 -0.026 0.000 2.301 115 E HA 0.559 4.909 4.350 -0.000 0.000 0.275 115 E C -0.576 176.021 176.600 -0.004 0.000 1.030 115 E CA -0.221 56.139 56.400 -0.068 0.000 0.852 115 E CB 1.497 31.147 29.700 -0.084 0.000 1.060 115 E HN 0.560 nan 8.360 nan 0.000 0.401 116 M N 2.054 121.631 119.600 -0.038 0.000 2.433 116 M HA 0.364 4.844 4.480 -0.000 0.000 0.290 116 M C -1.400 174.905 176.300 0.010 0.000 1.173 116 M CA -0.926 54.399 55.300 0.041 0.000 0.905 116 M CB 1.404 34.093 32.600 0.148 0.000 1.692 116 M HN 0.160 nan 8.290 nan 0.000 0.462 117 K N 3.809 124.231 120.400 0.037 0.000 2.249 117 K HA 0.462 4.782 4.320 -0.000 0.000 0.280 117 K C -0.495 176.136 176.600 0.051 0.000 1.033 117 K CA -0.172 56.133 56.287 0.029 0.000 0.946 117 K CB 0.870 33.388 32.500 0.030 0.000 1.005 117 K HN 0.698 nan 8.250 nan 0.000 0.469 118 L N 2.426 123.674 121.223 0.041 0.000 2.600 118 L HA 0.490 4.830 4.340 -0.000 0.000 0.221 118 L C 0.650 177.555 176.870 0.057 0.000 1.197 118 L CA -0.659 54.218 54.840 0.062 0.000 0.838 118 L CB 0.263 42.352 42.059 0.049 0.000 1.474 118 L HN 0.612 nan 8.230 nan 0.000 0.514 119 M N -1.741 117.895 119.600 0.060 0.000 2.534 119 M HA 0.416 4.896 4.480 -0.000 0.000 0.280 119 M C -2.035 174.288 176.300 0.039 0.000 1.217 119 M CA -0.841 54.487 55.300 0.047 0.000 0.893 119 M CB 2.155 34.787 32.600 0.054 0.000 1.730 119 M HN 0.211 nan 8.290 nan 0.000 0.483 120 D N 3.382 123.798 120.400 0.027 0.000 2.343 120 D HA 0.511 5.151 4.640 -0.000 0.000 0.255 120 D C -0.748 175.561 176.300 0.015 0.000 1.187 120 D CA 0.429 54.439 54.000 0.017 0.000 0.875 120 D CB 1.331 42.137 40.800 0.011 0.000 1.136 120 D HN 0.512 nan 8.370 nan 0.000 0.469 121 I N 1.458 122.032 120.570 0.006 0.000 2.498 121 I HA 0.119 4.289 4.170 -0.000 0.000 0.290 121 I C -0.294 175.807 176.117 -0.028 0.000 1.032 121 I CA -0.674 60.624 61.300 -0.003 0.000 1.073 121 I CB 2.079 40.079 38.000 0.000 0.000 1.251 121 I HN 0.080 nan 8.210 nan 0.000 0.426 122 D N 4.415 124.799 120.400 -0.026 0.000 2.485 122 D HA 0.229 4.869 4.640 -0.000 0.000 0.256 122 D C -0.221 176.050 176.300 -0.048 0.000 1.141 122 D CA -0.072 53.903 54.000 -0.043 0.000 0.942 122 D CB 0.753 41.540 40.800 -0.022 0.000 1.003 122 D HN 0.524 nan 8.370 nan 0.000 0.507 123 S N 1.333 116.977 115.700 -0.093 0.000 2.617 123 S HA 0.378 4.848 4.470 -0.000 0.000 0.283 123 S C 0.182 174.709 174.600 -0.122 0.000 1.189 123 S CA -0.993 57.158 58.200 -0.082 0.000 1.036 123 S CB 1.906 65.061 63.200 -0.075 0.000 1.014 123 S HN 0.359 nan 8.310 nan 0.000 0.522 124 E N 0.891 121.057 120.200 -0.055 0.000 2.194 124 E HA 0.152 4.502 4.350 -0.000 0.000 0.284 124 E C -0.838 175.791 176.600 0.048 0.000 1.035 124 E CA -0.363 56.011 56.400 -0.044 0.000 0.836 124 E CB 0.377 30.038 29.700 -0.065 0.000 1.070 124 E HN 0.753 nan 8.360 nan 0.000 0.401 125 H N 4.627 123.650 119.070 -0.078 0.000 2.488 125 H HA 0.299 4.855 4.556 -0.000 0.000 0.322 125 H C -0.296 174.977 175.328 -0.091 0.000 1.078 125 H CA -0.924 55.072 56.048 -0.086 0.000 1.260 125 H CB 1.084 30.805 29.762 -0.068 0.000 1.425 125 H HN 0.335 nan 8.280 nan 0.000 0.471 126 L N 2.158 123.359 121.223 -0.036 0.000 2.343 126 L HA 0.363 4.703 4.340 -0.000 0.000 0.275 126 L C 0.944 177.752 176.870 -0.105 0.000 1.056 126 L CA -0.848 53.942 54.840 -0.084 0.000 0.804 126 L CB 1.320 43.298 42.059 -0.134 0.000 1.203 126 L HN 0.688 nan 8.230 nan 0.000 0.440 127 G N 3.081 111.834 108.800 -0.079 0.000 2.350 127 G HA2 0.557 4.517 3.960 -0.000 0.000 0.306 127 G HA3 0.557 4.517 3.960 -0.000 0.000 0.306 127 G C -0.448 174.397 174.900 -0.093 0.000 1.094 127 G CA -0.356 44.700 45.100 -0.073 0.000 0.953 127 G HN 0.455 nan 8.290 nan 0.000 0.420 128 I N 4.126 124.628 120.570 -0.113 0.000 2.330 128 I HA 0.222 4.392 4.170 -0.000 0.000 0.286 128 I C -1.915 174.173 176.117 -0.048 0.000 1.025 128 I CA -1.682 59.551 61.300 -0.111 0.000 1.197 128 I CB 1.768 39.642 38.000 -0.210 0.000 1.358 128 I HN 0.304 nan 8.210 nan 0.000 0.467 129 P HA 0.280 nan 4.420 nan 0.000 0.278 129 P C -0.980 176.313 177.300 -0.011 0.000 1.238 129 P CA -0.471 62.614 63.100 -0.025 0.000 0.794 129 P CB 0.589 32.267 31.700 -0.036 0.000 0.955 130 D N 0.108 120.501 120.400 -0.011 0.000 2.357 130 D HA 0.518 5.158 4.640 -0.000 0.000 0.242 130 D C -0.293 175.969 176.300 -0.064 0.000 1.153 130 D CA 0.481 54.478 54.000 -0.003 0.000 0.918 130 D CB 0.421 41.220 40.800 -0.002 0.000 1.181 130 D HN 0.479 nan 8.370 nan 0.000 0.435 131 A N 0.980 123.733 122.820 -0.111 0.000 2.594 131 A HA 0.465 4.785 4.320 -0.000 0.000 0.296 131 A C -1.310 176.107 177.584 -0.278 0.000 1.056 131 A CA -0.790 51.093 52.037 -0.256 0.000 0.693 131 A CB 1.424 20.150 19.000 -0.456 0.000 1.278 131 A HN 0.384 nan 8.150 nan 0.000 0.408 132 E N 1.122 121.210 120.200 -0.187 0.000 2.152 132 E HA 0.537 4.887 4.350 -0.000 0.000 0.285 132 E C -1.356 175.171 176.600 -0.123 0.000 1.043 132 E CA 0.077 56.440 56.400 -0.062 0.000 0.839 132 E CB -0.006 29.692 29.700 -0.003 0.000 1.069 132 E HN 0.396 nan 8.360 nan 0.000 0.399 133 Y N 2.508 122.798 120.300 -0.015 0.000 2.326 133 Y HA 0.078 4.628 4.550 -0.000 0.000 0.333 133 Y C 1.593 177.534 175.900 0.069 0.000 1.240 133 Y CA 0.327 58.404 58.100 -0.039 0.000 1.365 133 Y CB 0.654 39.072 38.460 -0.069 0.000 1.289 133 Y HN 0.708 nan 8.280 nan 0.000 0.548 134 H N -0.315 118.822 119.070 0.112 0.000 2.421 134 H HA 0.004 4.560 4.556 0.000 0.000 0.298 134 H C -0.130 175.230 175.328 0.053 0.000 1.087 134 H CA 0.865 56.948 56.048 0.057 0.000 1.330 134 H CB 0.350 30.137 29.762 0.042 0.000 1.388 134 H HN 0.329 nan 8.280 nan 0.000 0.526 135 S N 0.400 116.213 115.700 0.187 0.000 2.575 135 S HA 0.425 4.895 4.470 -0.000 0.000 0.278 135 S C -0.760 173.861 174.600 0.035 0.000 1.139 135 S CA -0.716 57.537 58.200 0.088 0.000 0.954 135 S CB 2.160 65.397 63.200 0.061 0.000 1.054 135 S HN 0.108 nan 8.310 nan 0.000 0.483 136 I N 2.603 123.175 120.570 0.003 0.000 2.436 136 I HA 0.515 4.685 4.170 -0.000 0.000 0.289 136 I C -0.985 175.097 176.117 -0.060 0.000 1.010 136 I CA -0.927 60.342 61.300 -0.052 0.000 1.098 136 I CB 1.896 39.869 38.000 -0.045 0.000 1.266 136 I HN 0.259 nan 8.210 nan 0.000 0.434 137 V N 6.721 126.579 119.914 -0.093 0.000 2.409 137 V HA 0.470 4.590 4.120 -0.000 0.000 0.291 137 V C -0.148 175.882 176.094 -0.106 0.000 1.020 137 V CA -0.620 61.639 62.300 -0.069 0.000 0.848 137 V CB 1.917 33.721 31.823 -0.032 0.000 0.990 137 V HN 0.648 nan 8.190 nan 0.000 0.430 138 R N 5.966 126.421 120.500 -0.075 0.000 2.393 138 R HA 0.843 5.183 4.340 -0.000 0.000 0.315 138 R C -0.627 175.642 176.300 -0.051 0.000 0.952 138 R CA -0.371 55.675 56.100 -0.091 0.000 0.842 138 R CB 1.462 31.718 30.300 -0.074 0.000 1.163 138 R HN 0.903 nan 8.270 nan 0.000 0.450 139 M N 1.482 121.046 119.600 -0.060 0.000 2.683 139 M HA 0.616 5.096 4.480 -0.000 0.000 0.274 139 M C -2.767 173.530 176.300 -0.005 0.000 1.272 139 M CA -2.623 52.671 55.300 -0.009 0.000 0.833 139 M CB 2.365 34.985 32.600 0.034 0.000 1.708 139 M HN 0.171 nan 8.290 nan 0.000 0.463 140 P HA 0.118 nan 4.420 nan 0.000 0.267 140 P C 0.462 177.807 177.300 0.075 0.000 1.205 140 P CA 0.070 63.193 63.100 0.037 0.000 0.765 140 P CB 0.915 32.636 31.700 0.035 0.000 0.828 141 S N 2.654 118.413 115.700 0.097 0.000 2.374 141 S HA -0.185 4.285 4.470 -0.000 0.000 0.227 141 S C 2.207 176.925 174.600 0.196 0.000 1.037 141 S CA 1.554 59.871 58.200 0.195 0.000 1.024 141 S CB -1.757 61.606 63.200 0.271 0.000 0.861 141 S HN 0.527 nan 8.310 nan 0.000 0.456 142 G N 1.470 110.339 108.800 0.116 0.000 2.422 142 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.218 142 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.218 142 G C 1.414 176.340 174.900 0.043 0.000 1.146 142 G CA 1.062 46.203 45.100 0.070 0.000 0.769 142 G HN 0.618 nan 8.290 nan 0.000 0.547 143 E N -0.052 120.178 120.200 0.051 0.000 2.107 143 E HA -0.072 4.278 4.350 -0.000 0.000 0.191 143 E C 1.943 178.544 176.600 0.001 0.000 0.982 143 E CA 0.485 56.894 56.400 0.016 0.000 0.809 143 E CB -0.495 29.219 29.700 0.024 0.000 0.756 143 E HN 0.312 nan 8.360 nan 0.000 0.459 144 F N 0.453 120.354 119.950 -0.082 0.000 2.186 144 F HA -0.083 4.444 4.527 0.000 0.000 0.299 144 F C 2.443 178.185 175.800 -0.097 0.000 1.090 144 F CA 1.622 59.547 58.000 -0.124 0.000 1.307 144 F CB -0.869 38.096 39.000 -0.059 0.000 1.019 144 F HN 0.094 nan 8.300 nan 0.000 0.489 145 S N -0.097 115.522 115.700 -0.135 0.000 2.382 145 S HA -0.203 4.267 4.470 -0.000 0.000 0.228 145 S C 2.354 176.821 174.600 -0.221 0.000 1.027 145 S CA 1.338 59.419 58.200 -0.198 0.000 0.991 145 S CB -0.408 62.771 63.200 -0.034 0.000 0.823 145 S HN 0.507 nan 8.310 nan 0.000 0.469 146 R N 0.249 120.652 120.500 -0.162 0.000 2.066 146 R HA 0.065 4.405 4.340 -0.000 0.000 0.232 146 R C 2.265 178.449 176.300 -0.193 0.000 1.131 146 R CA 1.772 57.788 56.100 -0.140 0.000 0.955 146 R CB -0.385 29.860 30.300 -0.091 0.000 0.851 146 R HN 0.483 nan 8.270 nan 0.000 0.432 147 I N -0.034 120.374 120.570 -0.271 0.000 2.163 147 I HA -0.388 3.782 4.170 -0.000 0.000 0.243 147 I C 2.416 178.339 176.117 -0.325 0.000 1.085 147 I CA 1.174 62.278 61.300 -0.328 0.000 1.347 147 I CB -0.336 37.337 38.000 -0.545 0.000 1.044 147 I HN 0.354 nan 8.210 nan 0.000 0.408 148 C N 0.559 119.589 119.300 -0.451 0.000 2.429 148 C HA -0.168 4.292 4.460 -0.000 0.000 0.277 148 C C 2.871 177.721 174.990 -0.234 0.000 1.262 148 C CA 0.929 59.722 59.018 -0.375 0.000 1.733 148 C CB -0.938 26.472 27.740 -0.549 0.000 2.010 148 C HN 0.468 nan 8.230 nan 0.000 0.483 149 K N 0.959 121.228 120.400 -0.217 0.000 2.026 149 K HA -0.170 4.150 4.320 -0.000 0.000 0.208 149 K C 1.520 178.052 176.600 -0.113 0.000 1.048 149 K CA 2.031 58.230 56.287 -0.148 0.000 0.929 149 K CB -0.246 32.177 32.500 -0.128 0.000 0.713 149 K HN 0.360 nan 8.250 nan 0.000 0.439 150 D N 1.091 121.423 120.400 -0.112 0.000 2.087 150 D HA -0.180 4.460 4.640 -0.000 0.000 0.192 150 D C 2.011 178.273 176.300 -0.064 0.000 0.993 150 D CA 1.222 55.174 54.000 -0.080 0.000 0.828 150 D CB -0.331 40.423 40.800 -0.077 0.000 0.968 150 D HN 0.231 nan 8.370 nan 0.000 0.448 151 L N 1.062 122.242 121.223 -0.071 0.000 2.191 151 L HA -0.141 4.199 4.340 -0.000 0.000 0.212 151 L C 2.341 179.191 176.870 -0.033 0.000 1.103 151 L CA 1.258 56.077 54.840 -0.036 0.000 0.769 151 L CB -0.567 41.483 42.059 -0.015 0.000 0.908 151 L HN 0.090 nan 8.230 nan 0.000 0.438 152 S N -1.301 114.365 115.700 -0.057 0.000 2.515 152 S HA -0.093 4.377 4.470 -0.000 0.000 0.231 152 S C 1.953 176.526 174.600 -0.044 0.000 0.987 152 S CA 0.699 58.868 58.200 -0.052 0.000 0.936 152 S CB -0.243 62.910 63.200 -0.078 0.000 0.766 152 S HN 0.511 nan 8.310 nan 0.000 0.528 153 S N 0.570 116.244 115.700 -0.043 0.000 2.528 153 S HA 0.226 4.696 4.470 -0.000 0.000 0.219 153 S C 1.454 176.040 174.600 -0.023 0.000 0.985 153 S CA -0.096 58.083 58.200 -0.035 0.000 0.914 153 S CB -0.339 62.839 63.200 -0.036 0.000 0.776 153 S HN 0.436 nan 8.310 nan 0.000 0.526 154 I N 1.061 121.620 120.570 -0.018 0.000 3.194 154 I HA 0.402 4.572 4.170 -0.000 0.000 0.271 154 I C 1.451 177.565 176.117 -0.003 0.000 1.150 154 I CA 0.817 62.112 61.300 -0.008 0.000 1.440 154 I CB -1.099 36.900 38.000 -0.002 0.000 1.276 154 I HN 0.471 nan 8.210 nan 0.000 0.457 155 G N -0.123 108.676 108.800 -0.001 0.000 2.975 155 G HA2 0.406 4.366 3.960 -0.000 0.000 0.291 155 G HA3 0.406 4.366 3.960 -0.000 0.000 0.291 155 G C -0.639 174.263 174.900 0.004 0.000 1.334 155 G CA -0.132 44.971 45.100 0.005 0.000 0.843 155 G HN 0.007 nan 8.290 nan 0.000 0.548 156 D N -0.687 119.722 120.400 0.014 0.000 2.479 156 D HA 0.176 4.816 4.640 -0.000 0.000 0.221 156 D C 0.291 176.617 176.300 0.044 0.000 1.104 156 D CA 0.737 54.747 54.000 0.016 0.000 0.849 156 D CB 1.130 41.939 40.800 0.014 0.000 1.072 156 D HN 0.228 nan 8.370 nan 0.000 0.502 157 T N 0.804 115.389 114.554 0.052 0.000 2.841 157 T HA 0.445 4.795 4.350 -0.000 0.000 0.283 157 T C -0.673 174.083 174.700 0.094 0.000 1.000 157 T CA -0.552 61.594 62.100 0.077 0.000 0.977 157 T CB 3.048 71.948 68.868 0.053 0.000 0.979 157 T HN -0.246 nan 8.240 nan 0.000 0.446 158 V N 4.008 124.010 119.914 0.147 0.000 2.448 158 V HA 0.585 4.705 4.120 -0.000 0.000 0.295 158 V C -0.777 175.430 176.094 0.189 0.000 1.025 158 V CA -0.575 61.834 62.300 0.183 0.000 0.859 158 V CB 1.521 33.494 31.823 0.250 0.000 0.988 158 V HN 0.739 nan 8.190 nan 0.000 0.431 159 V N 8.564 128.557 119.914 0.131 0.000 2.348 159 V HA 0.446 4.566 4.120 -0.000 0.000 0.270 159 V C 0.146 176.282 176.094 0.070 0.000 1.037 159 V CA -0.218 62.130 62.300 0.079 0.000 0.872 159 V CB 1.105 32.948 31.823 0.033 0.000 1.002 159 V HN 0.688 nan 8.190 nan 0.000 0.464 160 I N 5.419 126.038 120.570 0.080 0.000 2.330 160 I HA 0.384 4.554 4.170 -0.000 0.000 0.286 160 I C 0.266 176.334 176.117 -0.081 0.000 1.025 160 I CA 0.058 61.311 61.300 -0.079 0.000 1.197 160 I CB 1.359 39.375 38.000 0.027 0.000 1.358 160 I HN 0.680 nan 8.210 nan 0.000 0.467 161 S N 5.760 121.373 115.700 -0.145 0.000 2.502 161 S HA 0.739 5.209 4.470 -0.000 0.000 0.304 161 S C -0.710 173.826 174.600 -0.107 0.000 1.097 161 S CA -0.695 57.456 58.200 -0.083 0.000 1.045 161 S CB 2.043 65.216 63.200 -0.046 0.000 1.019 161 S HN 0.229 nan 8.310 nan 0.000 0.481 162 V N 3.409 123.287 119.914 -0.060 0.000 2.384 162 V HA 0.756 4.876 4.120 -0.000 0.000 0.287 162 V C 0.590 176.672 176.094 -0.019 0.000 1.020 162 V CA -0.209 62.061 62.300 -0.049 0.000 0.850 162 V CB 0.844 32.648 31.823 -0.032 0.000 0.987 162 V HN 1.192 nan 8.190 nan 0.000 0.436 163 T N 1.070 115.612 114.554 -0.019 0.000 2.693 163 T HA 0.427 4.777 4.350 -0.000 0.000 0.278 163 T C 0.875 175.570 174.700 -0.007 0.000 0.994 163 T CA -0.339 61.755 62.100 -0.010 0.000 1.033 163 T CB 1.691 70.553 68.868 -0.010 0.000 1.342 163 T HN 0.592 nan 8.240 nan 0.000 0.538 164 K N -0.012 120.385 120.400 -0.006 0.000 2.283 164 K HA 0.027 4.347 4.320 -0.000 0.000 0.202 164 K C 1.054 177.653 176.600 -0.001 0.000 1.048 164 K CA 1.003 57.288 56.287 -0.004 0.000 0.948 164 K CB -0.061 32.436 32.500 -0.004 0.000 0.742 164 K HN 0.376 nan 8.250 nan 0.000 0.458 165 E N 1.183 121.383 120.200 -0.001 0.000 2.437 165 E HA 0.142 4.492 4.350 -0.000 0.000 0.189 165 E C 0.717 177.321 176.600 0.007 0.000 1.054 165 E CA 0.577 56.979 56.400 0.004 0.000 0.874 165 E CB 0.561 30.264 29.700 0.004 0.000 1.011 165 E HN 0.537 nan 8.360 nan 0.000 0.474 166 G N 0.065 108.866 108.800 0.003 0.000 2.409 166 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.421 166 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.421 166 G C -1.139 173.752 174.900 -0.014 0.000 1.259 166 G CA -0.366 44.738 45.100 0.006 0.000 1.011 166 G HN 0.150 nan 8.290 nan 0.000 0.497 167 V N 0.797 120.704 119.914 -0.012 0.000 2.370 167 V HA 0.759 4.879 4.120 -0.000 0.000 0.283 167 V C 0.271 176.292 176.094 -0.121 0.000 1.023 167 V CA -0.224 62.013 62.300 -0.104 0.000 0.857 167 V CB 1.136 32.883 31.823 -0.127 0.000 0.985 167 V HN 0.922 nan 8.190 nan 0.000 0.443 168 K N 5.712 125.991 120.400 -0.201 0.000 2.182 168 K HA 0.571 4.891 4.320 -0.000 0.000 0.262 168 K C -1.660 174.786 176.600 -0.256 0.000 0.957 168 K CA -0.521 55.703 56.287 -0.105 0.000 0.842 168 K CB 1.203 33.683 32.500 -0.033 0.000 1.099 168 K HN 0.607 nan 8.250 nan 0.000 0.438 169 F N 2.464 122.452 119.950 0.063 0.000 2.445 169 F HA 0.279 4.806 4.527 -0.000 0.000 0.348 169 F C -0.129 175.702 175.800 0.052 0.000 1.125 169 F CA -0.538 57.507 58.000 0.074 0.000 0.983 169 F CB 1.886 40.932 39.000 0.077 0.000 1.198 169 F HN 0.437 nan 8.300 nan 0.000 0.436 170 S N 1.250 117.060 115.700 0.184 0.000 2.570 170 S HA 0.892 5.362 4.470 -0.000 0.000 0.286 170 S C -0.705 173.956 174.600 0.100 0.000 1.099 170 S CA -0.780 57.492 58.200 0.120 0.000 0.913 170 S CB 2.348 65.592 63.200 0.074 0.000 1.085 170 S HN 0.542 nan 8.310 nan 0.000 0.480 171 T N -0.223 114.375 114.554 0.073 0.000 2.821 171 T HA 0.762 5.112 4.350 -0.000 0.000 0.306 171 T C -1.711 173.011 174.700 0.036 0.000 1.313 171 T CA -0.211 61.922 62.100 0.055 0.000 1.012 171 T CB 1.406 70.306 68.868 0.054 0.000 1.298 171 T HN 1.550 nan 8.240 nan 0.000 0.502 172 A N 0.974 123.811 122.820 0.028 0.000 2.475 172 A HA 0.998 5.318 4.320 -0.000 0.000 0.301 172 A C -0.005 177.588 177.584 0.014 0.000 1.059 172 A CA -0.071 51.977 52.037 0.019 0.000 0.710 172 A CB 1.665 20.676 19.000 0.017 0.000 1.288 172 A HN 1.411 nan 8.150 nan 0.000 0.408 173 G N -0.504 108.302 108.800 0.010 0.000 2.682 173 G HA2 0.484 4.444 3.960 -0.000 0.000 0.303 173 G HA3 0.484 4.444 3.960 -0.000 0.000 0.303 173 G C -0.571 174.331 174.900 0.004 0.000 1.341 173 G CA -0.113 44.990 45.100 0.006 0.000 0.784 173 G HN 0.379 nan 8.290 nan 0.000 0.497 174 D N -0.218 120.183 120.400 0.001 0.000 2.158 174 D HA -0.140 4.500 4.640 -0.000 0.000 0.197 174 D C 2.371 178.671 176.300 0.000 0.000 0.995 174 D CA 1.700 55.700 54.000 0.000 0.000 0.846 174 D CB -0.009 40.790 40.800 -0.002 0.000 0.941 174 D HN 0.472 nan 8.370 nan 0.000 0.456 175 I N -3.506 117.063 120.570 -0.001 0.000 3.728 175 I HA 0.349 4.519 4.170 -0.000 0.000 0.307 175 I C 0.977 177.095 176.117 0.001 0.000 1.276 175 I CA 0.381 61.681 61.300 -0.001 0.000 1.285 175 I CB 0.362 38.360 38.000 -0.003 0.000 1.038 175 I HN -0.010 nan 8.210 nan 0.000 0.445 176 G N 1.080 109.882 108.800 0.003 0.000 2.339 176 G HA2 0.211 4.171 3.960 -0.000 0.000 0.275 176 G HA3 0.211 4.171 3.960 -0.000 0.000 0.275 176 G C -0.664 174.241 174.900 0.009 0.000 1.323 176 G CA -0.178 44.925 45.100 0.005 0.000 0.927 176 G HN 0.418 nan 8.290 nan 0.000 0.486 177 T N -2.269 112.292 114.554 0.011 0.000 2.932 177 T HA 0.990 5.340 4.350 -0.000 0.000 0.289 177 T C -0.211 174.500 174.700 0.019 0.000 1.039 177 T CA 0.343 62.453 62.100 0.016 0.000 1.024 177 T CB 1.922 70.801 68.868 0.018 0.000 1.090 177 T HN 2.446 nan 8.240 nan 0.000 0.496 178 A N 2.130 124.966 122.820 0.027 0.000 2.540 178 A HA 0.758 5.078 4.320 -0.000 0.000 0.297 178 A C -1.075 176.540 177.584 0.052 0.000 1.056 178 A CA -1.103 50.954 52.037 0.032 0.000 0.700 178 A CB 1.140 20.154 19.000 0.024 0.000 1.280 178 A HN 1.270 nan 8.150 nan 0.000 0.398 179 N N 0.382 119.117 118.700 0.059 0.000 2.242 179 N HA 0.767 5.507 4.740 -0.000 0.000 0.292 179 N C -1.446 174.124 175.510 0.099 0.000 1.125 179 N CA -0.630 52.472 53.050 0.087 0.000 0.783 179 N CB 1.559 40.088 38.487 0.070 0.000 1.558 179 N HN 0.452 nan 8.380 nan 0.000 0.472 180 I N 1.244 121.910 120.570 0.161 0.000 2.468 180 I HA 0.362 4.532 4.170 -0.000 0.000 0.285 180 I C -1.043 175.216 176.117 0.236 0.000 1.039 180 I CA -1.183 60.217 61.300 0.167 0.000 1.074 180 I CB 2.048 40.129 38.000 0.135 0.000 1.228 180 I HN 0.317 nan 8.210 nan 0.000 0.436 181 V N 7.173 127.178 119.914 0.151 0.000 2.370 181 V HA 0.471 4.591 4.120 -0.000 0.000 0.283 181 V C -0.009 176.161 176.094 0.127 0.000 1.023 181 V CA -0.479 61.901 62.300 0.132 0.000 0.857 181 V CB 1.659 33.526 31.823 0.074 0.000 0.985 181 V HN 0.480 nan 8.190 nan 0.000 0.443 182 L N 5.884 127.200 121.223 0.154 0.000 2.329 182 L HA 0.729 5.069 4.340 -0.000 0.000 0.279 182 L C -0.154 176.767 176.870 0.085 0.000 1.014 182 L CA -0.663 54.253 54.840 0.128 0.000 0.814 182 L CB 1.999 44.168 42.059 0.183 0.000 1.257 182 L HN 0.610 nan 8.230 nan 0.000 0.424 183 R N 1.176 121.712 120.500 0.059 0.000 2.837 183 R HA 0.445 4.785 4.340 -0.000 0.000 0.271 183 R C -1.079 175.241 176.300 0.033 0.000 0.993 183 R CA -0.881 55.243 56.100 0.040 0.000 0.931 183 R CB 1.594 31.913 30.300 0.030 0.000 1.206 183 R HN 0.471 nan 8.270 nan 0.000 0.474 184 Q N 0.941 120.756 119.800 0.024 0.000 2.392 184 Q HA 0.111 4.451 4.340 -0.000 0.000 0.262 184 Q C -0.274 175.736 176.000 0.016 0.000 1.003 184 Q CA -0.057 55.757 55.803 0.019 0.000 0.888 184 Q CB 0.639 29.384 28.738 0.012 0.000 1.260 184 Q HN 0.306 nan 8.270 nan 0.000 0.435 185 N N -0.431 118.277 118.700 0.014 0.000 2.413 185 N HA 0.107 4.847 4.740 -0.000 0.000 0.266 185 N C 0.624 176.139 175.510 0.009 0.000 1.238 185 N CA 0.015 53.073 53.050 0.012 0.000 0.972 185 N CB 0.907 39.401 38.487 0.012 0.000 1.210 185 N HN 0.412 nan 8.380 nan 0.000 0.547 186 T N -1.072 113.487 114.554 0.008 0.000 2.759 186 T HA -0.083 4.267 4.350 -0.000 0.000 0.269 186 T C 0.637 175.340 174.700 0.005 0.000 1.042 186 T CA 1.849 63.952 62.100 0.006 0.000 1.140 186 T CB -0.372 68.500 68.868 0.005 0.000 0.864 186 T HN 0.802 nan 8.240 nan 0.000 0.455 187 T N -2.019 112.538 114.554 0.005 0.000 2.843 187 T HA 0.533 4.883 4.350 -0.000 0.000 0.302 187 T C -1.039 173.664 174.700 0.005 0.000 1.232 187 T CA -0.904 61.198 62.100 0.004 0.000 1.009 187 T CB 1.868 70.738 68.868 0.003 0.000 1.254 187 T HN -0.219 nan 8.240 nan 0.000 0.504 188 V N 3.383 123.300 119.914 0.004 0.000 2.284 188 V HA 0.264 4.384 4.120 -0.000 0.000 0.260 188 V C 0.739 176.835 176.094 0.004 0.000 1.084 188 V CA -0.154 62.148 62.300 0.004 0.000 0.894 188 V CB 0.154 31.979 31.823 0.003 0.000 1.119 188 V HN 1.031 nan 8.190 nan 0.000 0.484 189 D N 3.649 124.052 120.400 0.004 0.000 2.349 189 D HA 0.073 4.713 4.640 -0.000 0.000 0.214 189 D C 0.355 176.658 176.300 0.004 0.000 1.063 189 D CA -0.056 53.946 54.000 0.004 0.000 0.847 189 D CB 0.546 41.348 40.800 0.004 0.000 0.933 189 D HN 0.649 nan 8.370 nan 0.000 0.513 190 K N -1.717 118.686 120.400 0.005 0.000 2.597 190 K HA 0.343 4.663 4.320 -0.000 0.000 0.282 190 K C -2.821 173.783 176.600 0.006 0.000 0.975 190 K CA -1.347 54.943 56.287 0.005 0.000 0.867 190 K CB 1.142 33.645 32.500 0.005 0.000 1.465 190 K HN -0.457 nan 8.250 nan 0.000 0.417 191 P HA -0.276 nan 4.420 nan 0.000 0.216 191 P C 1.073 178.380 177.300 0.011 0.000 1.153 191 P CA 1.563 64.668 63.100 0.009 0.000 0.858 191 P CB 0.192 31.898 31.700 0.009 0.000 0.789 192 E N -0.174 120.032 120.200 0.011 0.000 2.097 192 E HA -0.231 4.119 4.350 -0.000 0.000 0.196 192 E C 0.695 177.303 176.600 0.014 0.000 1.000 192 E CA 1.465 57.873 56.400 0.013 0.000 0.804 192 E CB -0.417 29.289 29.700 0.011 0.000 0.740 192 E HN 0.185 nan 8.360 nan 0.000 0.454 193 D N -0.068 120.339 120.400 0.012 0.000 2.336 193 D HA 0.040 4.680 4.640 -0.000 0.000 0.229 193 D C -0.119 176.188 176.300 0.012 0.000 1.061 193 D CA 0.436 54.444 54.000 0.013 0.000 0.875 193 D CB 0.327 41.133 40.800 0.011 0.000 0.904 193 D HN 0.164 nan 8.370 nan 0.000 0.525 194 A N 1.076 123.902 122.820 0.011 0.000 3.077 194 A HA 0.257 4.577 4.320 -0.000 0.000 0.255 194 A C 0.170 177.758 177.584 0.007 0.000 1.728 194 A CA -0.310 51.731 52.037 0.006 0.000 1.383 194 A CB -0.944 18.058 19.000 0.004 0.000 1.097 194 A HN 0.137 nan 8.150 nan 0.000 0.634 195 I N 1.480 122.057 120.570 0.012 0.000 2.354 195 I HA 0.452 4.622 4.170 -0.000 0.000 0.286 195 I C -0.884 175.239 176.117 0.011 0.000 1.007 195 I CA -0.496 60.815 61.300 0.017 0.000 1.167 195 I CB 1.592 39.612 38.000 0.034 0.000 1.320 195 I HN 0.060 nan 8.210 nan 0.000 0.458 196 V N 8.551 128.465 119.914 0.000 0.000 2.417 196 V HA 0.494 4.614 4.120 -0.000 0.000 0.291 196 V C -0.024 176.066 176.094 -0.006 0.000 1.024 196 V CA -0.476 61.821 62.300 -0.005 0.000 0.861 196 V CB 1.621 33.435 31.823 -0.015 0.000 0.985 196 V HN 0.511 nan 8.190 nan 0.000 0.436 197 I N 4.264 124.833 120.570 -0.001 0.000 2.495 197 I HA 0.398 4.567 4.170 -0.000 0.000 0.277 197 I C -0.047 176.068 176.117 -0.003 0.000 1.045 197 I CA -0.350 60.949 61.300 -0.002 0.000 1.135 197 I CB 1.404 39.409 38.000 0.007 0.000 1.241 197 I HN 0.602 nan 8.210 nan 0.000 0.469 198 E N 6.451 126.648 120.200 -0.006 0.000 2.259 198 E HA 0.456 4.806 4.350 -0.000 0.000 0.281 198 E C -0.354 176.252 176.600 0.010 0.000 1.027 198 E CA -0.412 55.988 56.400 0.001 0.000 0.838 198 E CB 1.698 31.398 29.700 0.001 0.000 1.066 198 E HN 0.325 nan 8.360 nan 0.000 0.401 199 M N 4.261 123.868 119.600 0.012 0.000 2.106 199 M HA 0.223 4.703 4.480 -0.000 0.000 0.241 199 M C -0.920 175.387 176.300 0.011 0.000 0.946 199 M CA -0.363 54.947 55.300 0.018 0.000 1.024 199 M CB 0.838 33.443 32.600 0.008 0.000 2.191 199 M HN 0.445 nan 8.290 nan 0.000 0.429 200 N N 2.124 120.835 118.700 0.019 0.000 2.207 200 N HA 0.034 4.774 4.740 -0.000 0.000 0.182 200 N C -0.497 174.982 175.510 -0.051 0.000 1.020 200 N CA 0.954 53.998 53.050 -0.010 0.000 0.858 200 N CB 0.420 38.907 38.487 -0.000 0.000 0.991 200 N HN 0.640 nan 8.380 nan 0.000 0.427 201 E N -0.121 120.042 120.200 -0.060 0.000 2.308 201 E HA 0.381 4.731 4.350 -0.000 0.000 0.275 201 E C -2.790 173.798 176.600 -0.020 0.000 0.890 201 E CA -2.025 54.306 56.400 -0.115 0.000 0.754 201 E CB 2.573 32.056 29.700 -0.362 0.000 1.207 201 E HN -0.084 nan 8.360 nan 0.000 0.426 202 P HA -0.036 nan 4.420 nan 0.000 0.264 202 P C -0.996 176.340 177.300 0.060 0.000 1.183 202 P CA 0.176 63.286 63.100 0.017 0.000 0.763 202 P CB 0.504 32.204 31.700 0.000 0.000 0.807 203 V N 2.124 122.075 119.914 0.062 0.000 2.962 203 V HA 0.714 4.834 4.120 -0.000 0.000 0.313 203 V C -0.262 175.855 176.094 0.039 0.000 1.099 203 V CA -0.506 61.843 62.300 0.083 0.000 0.971 203 V CB 2.303 34.193 31.823 0.111 0.000 1.028 203 V HN 0.502 nan 8.190 nan 0.000 0.430 204 S N 3.042 118.764 115.700 0.037 0.000 2.653 204 S HA 0.754 5.224 4.470 -0.000 0.000 0.268 204 S C -1.521 173.075 174.600 -0.007 0.000 1.153 204 S CA -0.354 57.852 58.200 0.010 0.000 1.036 204 S CB 0.422 63.620 63.200 -0.003 0.000 1.103 204 S HN 0.612 nan 8.310 nan 0.000 0.466 205 L N 2.547 123.762 121.223 -0.013 0.000 2.359 205 L HA 0.707 5.047 4.340 -0.000 0.000 0.256 205 L C -0.456 176.263 176.870 -0.252 0.000 1.026 205 L CA -0.892 53.851 54.840 -0.162 0.000 0.828 205 L CB 2.616 44.574 42.059 -0.168 0.000 1.406 205 L HN 0.527 nan 8.230 nan 0.000 0.413 206 S N 0.578 115.984 115.700 -0.490 0.000 2.473 206 S HA 0.808 5.278 4.470 -0.000 0.000 0.307 206 S C -1.134 173.106 174.600 -0.600 0.000 1.094 206 S CA -0.444 57.557 58.200 -0.331 0.000 1.070 206 S CB 1.211 64.312 63.200 -0.165 0.000 1.019 206 S HN 0.268 nan 8.310 nan 0.000 0.480 207 F N 0.667 120.668 119.950 0.084 0.000 2.613 207 F HA 0.682 5.209 4.527 -0.000 0.000 0.314 207 F C 0.227 176.088 175.800 0.102 0.000 1.075 207 F CA -1.183 56.877 58.000 0.099 0.000 0.945 207 F CB 1.270 40.351 39.000 0.135 0.000 1.310 207 F HN 0.598 nan 8.300 nan 0.000 0.467 208 A N 2.110 125.134 122.820 0.339 0.000 2.347 208 A HA 0.429 4.749 4.320 -0.000 0.000 0.287 208 A C 0.814 178.523 177.584 0.209 0.000 1.199 208 A CA -0.271 51.921 52.037 0.258 0.000 0.851 208 A CB -0.067 19.149 19.000 0.360 0.000 1.118 208 A HN 0.959 nan 8.150 nan 0.000 0.525 209 L N 2.183 123.468 121.223 0.104 0.000 2.191 209 L HA -0.176 4.164 4.340 -0.000 0.000 0.212 209 L C 2.731 179.547 176.870 -0.090 0.000 1.103 209 L CA 1.667 56.513 54.840 0.010 0.000 0.769 209 L CB -0.323 41.730 42.059 -0.010 0.000 0.908 209 L HN 0.952 nan 8.230 nan 0.000 0.438 210 R N -0.598 119.840 120.500 -0.102 0.000 2.127 210 R HA -0.228 4.112 4.340 -0.000 0.000 0.238 210 R C 2.082 178.150 176.300 -0.387 0.000 1.134 210 R CA 1.800 57.753 56.100 -0.244 0.000 0.975 210 R CB -0.291 29.836 30.300 -0.288 0.000 0.865 210 R HN 0.287 nan 8.270 nan 0.000 0.447 211 Y N -0.327 119.810 120.300 -0.271 0.000 2.314 211 Y HA -0.018 4.532 4.550 -0.000 0.000 0.294 211 Y C 2.421 177.653 175.900 -1.114 0.000 1.119 211 Y CA 0.790 58.565 58.100 -0.542 0.000 1.179 211 Y CB -0.053 38.200 38.460 -0.345 0.000 1.025 211 Y HN -0.031 nan 8.280 nan 0.000 0.541 212 M N 0.080 119.355 119.600 -0.543 0.000 2.080 212 M HA -0.248 4.232 4.480 -0.000 0.000 0.260 212 M C 1.623 177.681 176.300 -0.404 0.000 1.068 212 M CA 1.387 56.420 55.300 -0.446 0.000 1.109 212 M CB -1.148 31.396 32.600 -0.094 0.000 1.342 212 M HN 0.285 nan 8.290 nan 0.000 0.405 213 N N -0.091 118.405 118.700 -0.340 0.000 2.364 213 N HA -0.102 4.638 4.740 -0.000 0.000 0.183 213 N C 1.843 177.204 175.510 -0.249 0.000 1.022 213 N CA 1.116 54.008 53.050 -0.264 0.000 0.883 213 N CB -0.126 38.230 38.487 -0.218 0.000 0.965 213 N HN 0.310 nan 8.380 nan 0.000 0.438 214 S N -0.351 115.134 115.700 -0.358 0.000 2.414 214 S HA 0.025 4.495 4.470 -0.000 0.000 0.227 214 S C 1.497 175.973 174.600 -0.206 0.000 1.022 214 S CA 0.373 58.416 58.200 -0.262 0.000 0.958 214 S CB -0.133 62.907 63.200 -0.266 0.000 0.797 214 S HN 0.128 nan 8.310 nan 0.000 0.493 215 F N 2.624 122.361 119.950 -0.355 0.000 2.234 215 F HA 0.021 4.548 4.527 -0.000 0.000 0.299 215 F C 2.778 178.415 175.800 -0.272 0.000 1.087 215 F CA 1.240 58.797 58.000 -0.737 0.000 1.340 215 F CB -1.857 36.851 39.000 -0.486 0.000 1.031 215 F HN 0.348 nan 8.300 nan 0.000 0.500 216 T N -2.630 111.969 114.554 0.076 0.000 3.098 216 T HA -0.093 4.257 4.350 -0.000 0.000 0.266 216 T C 1.666 176.342 174.700 -0.040 0.000 1.145 216 T CA 0.501 62.652 62.100 0.085 0.000 1.092 216 T CB -0.246 68.630 68.868 0.013 0.000 0.908 216 T HN 0.024 nan 8.240 nan 0.000 0.526 217 K N 1.421 121.781 120.400 -0.066 0.000 2.362 217 K HA 0.234 4.554 4.320 -0.000 0.000 0.200 217 K C 2.234 178.781 176.600 -0.088 0.000 1.046 217 K CA 0.982 57.236 56.287 -0.055 0.000 0.952 217 K CB -0.567 31.921 32.500 -0.020 0.000 0.753 217 K HN 0.579 nan 8.250 nan 0.000 0.466 218 A N 0.688 123.386 122.820 -0.203 0.000 2.208 218 A HA -0.013 4.307 4.320 -0.000 0.000 0.209 218 A C 1.995 179.299 177.584 -0.467 0.000 1.161 218 A CA 0.812 52.627 52.037 -0.370 0.000 0.782 218 A CB -0.495 18.171 19.000 -0.557 0.000 0.816 218 A HN 0.184 nan 8.150 nan 0.000 0.477 219 T N 1.837 116.215 114.554 -0.293 0.000 2.624 219 T HA -0.164 4.186 4.350 -0.000 0.000 0.266 219 T C -0.222 174.490 174.700 0.020 0.000 1.050 219 T CA 2.233 64.322 62.100 -0.017 0.000 1.163 219 T CB -1.196 67.708 68.868 0.061 0.000 0.861 219 T HN 0.539 nan 8.240 nan 0.000 0.443 220 P HA 0.023 nan 4.420 nan 0.000 0.226 220 P C 1.411 178.715 177.300 0.006 0.000 1.146 220 P CA 0.778 63.877 63.100 -0.001 0.000 0.773 220 P CB -0.286 31.403 31.700 -0.018 0.000 0.772 221 L N -1.484 119.739 121.223 0.001 0.000 2.217 221 L HA 0.019 4.359 4.340 -0.000 0.000 0.211 221 L C 1.391 178.303 176.870 0.070 0.000 1.107 221 L CA 0.864 55.719 54.840 0.024 0.000 0.783 221 L CB -0.119 41.951 42.059 0.019 0.000 0.919 221 L HN 0.060 nan 8.230 nan 0.000 0.442 222 S N -2.076 113.698 115.700 0.124 0.000 2.565 222 S HA 0.212 4.682 4.470 -0.000 0.000 0.269 222 S C 0.202 174.879 174.600 0.128 0.000 1.153 222 S CA -0.703 57.571 58.200 0.124 0.000 0.835 222 S CB 1.350 64.640 63.200 0.151 0.000 1.122 222 S HN 0.022 nan 8.310 nan 0.000 0.462 223 E N 1.161 121.409 120.200 0.080 0.000 2.435 223 E HA 0.120 4.470 4.350 -0.000 0.000 0.195 223 E C 0.099 176.737 176.600 0.062 0.000 1.029 223 E CA 0.702 57.142 56.400 0.066 0.000 0.865 223 E CB 0.185 29.908 29.700 0.038 0.000 0.833 223 E HN 0.573 nan 8.360 nan 0.000 0.510 224 T N 0.297 114.881 114.554 0.050 0.000 2.887 224 T HA 0.468 4.818 4.350 -0.000 0.000 0.288 224 T C -0.794 173.858 174.700 -0.081 0.000 1.021 224 T CA -0.519 61.577 62.100 -0.007 0.000 1.000 224 T CB 2.776 71.627 68.868 -0.028 0.000 1.034 224 T HN -0.161 nan 8.240 nan 0.000 0.467 225 V N 2.094 121.890 119.914 -0.197 0.000 2.789 225 V HA 0.706 4.826 4.120 -0.000 0.000 0.311 225 V C -0.914 174.937 176.094 -0.406 0.000 1.073 225 V CA -0.307 61.704 62.300 -0.481 0.000 0.921 225 V CB 2.346 33.783 31.823 -0.644 0.000 1.009 225 V HN 0.993 nan 8.190 nan 0.000 0.426 226 T N 7.811 122.095 114.554 -0.450 0.000 2.786 226 T HA 0.612 4.962 4.350 -0.000 0.000 0.283 226 T C -0.450 173.993 174.700 -0.428 0.000 0.992 226 T CA -0.018 61.870 62.100 -0.355 0.000 0.954 226 T CB 0.838 69.540 68.868 -0.277 0.000 0.934 226 T HN 0.504 nan 8.240 nan 0.000 0.440 227 I N 2.749 123.093 120.570 -0.377 0.000 2.355 227 I HA 0.346 4.516 4.170 -0.000 0.000 0.288 227 I C 0.184 176.108 176.117 -0.321 0.000 0.999 227 I CA -0.436 60.634 61.300 -0.384 0.000 1.163 227 I CB 1.470 39.269 38.000 -0.336 0.000 1.316 227 I HN 0.487 nan 8.210 nan 0.000 0.454 228 S N 7.299 122.737 115.700 -0.436 0.000 2.451 228 S HA 0.753 5.223 4.470 -0.000 0.000 0.301 228 S C -0.461 173.895 174.600 -0.407 0.000 1.116 228 S CA -0.572 57.322 58.200 -0.510 0.000 1.093 228 S CB 1.276 63.857 63.200 -1.031 0.000 1.017 228 S HN 0.341 nan 8.310 nan 0.000 0.482 229 L N 2.070 123.231 121.223 -0.102 0.000 2.422 229 L HA 0.659 4.999 4.340 -0.000 0.000 0.264 229 L C -0.367 176.607 176.870 0.174 0.000 0.984 229 L CA -0.325 54.558 54.840 0.073 0.000 0.819 229 L CB 2.389 44.487 42.059 0.064 0.000 1.330 229 L HN 0.536 nan 8.230 nan 0.000 0.410 230 S N -0.377 115.400 115.700 0.129 0.000 2.540 230 S HA 0.255 4.725 4.470 -0.000 0.000 0.275 230 S C 0.492 175.056 174.600 -0.060 0.000 1.123 230 S CA -0.564 57.527 58.200 -0.181 0.000 0.907 230 S CB 2.083 65.083 63.200 -0.333 0.000 1.081 230 S HN 0.625 nan 8.310 nan 0.000 0.476 231 S N 1.790 117.459 115.700 -0.052 0.000 2.440 231 S HA -0.067 4.403 4.470 -0.000 0.000 0.238 231 S C 1.442 176.054 174.600 0.019 0.000 1.010 231 S CA 1.635 59.861 58.200 0.044 0.000 0.972 231 S CB -0.084 63.186 63.200 0.117 0.000 0.774 231 S HN 0.906 nan 8.310 nan 0.000 0.501 232 E N 0.203 120.396 120.200 -0.011 0.000 2.989 232 E HA 0.653 5.003 4.350 -0.000 0.000 0.207 232 E C -0.158 176.452 176.600 0.015 0.000 0.989 232 E CA -0.224 56.178 56.400 0.004 0.000 1.186 232 E CB -0.023 29.677 29.700 0.001 0.000 1.141 232 E HN 0.398 nan 8.360 nan 0.000 0.454 233 L N -1.047 120.208 121.223 0.053 0.000 2.479 233 L HA 0.595 4.935 4.340 -0.000 0.000 0.255 233 L C -2.762 174.228 176.870 0.199 0.000 1.026 233 L CA -2.580 52.324 54.840 0.107 0.000 0.842 233 L CB 2.810 44.927 42.059 0.098 0.000 1.444 233 L HN -0.046 nan 8.230 nan 0.000 0.409 234 P HA 0.101 nan 4.420 nan 0.000 0.271 234 P C -0.542 176.895 177.300 0.228 0.000 1.218 234 P CA -0.192 63.080 63.100 0.287 0.000 0.780 234 P CB 1.020 32.878 31.700 0.264 0.000 0.901 235 V N 3.793 123.785 119.914 0.129 0.000 3.185 235 V HA 0.170 4.290 4.120 -0.000 0.000 0.305 235 V C -0.437 175.470 176.094 -0.312 0.000 1.090 235 V CA 0.053 62.264 62.300 -0.148 0.000 1.107 235 V CB 0.946 32.464 31.823 -0.508 0.000 1.061 235 V HN 0.175 nan 8.190 nan 0.000 0.480 236 V N 5.129 124.744 119.914 -0.497 0.000 2.531 236 V HA 0.476 4.596 4.120 -0.000 0.000 0.301 236 V C -0.579 175.172 176.094 -0.571 0.000 1.034 236 V CA -0.555 61.330 62.300 -0.691 0.000 0.865 236 V CB 1.765 33.067 31.823 -0.869 0.000 0.995 236 V HN 0.634 nan 8.190 nan 0.000 0.424 237 V N 4.227 123.831 119.914 -0.517 0.000 2.376 237 V HA 0.506 4.626 4.120 -0.000 0.000 0.287 237 V C -0.199 175.693 176.094 -0.336 0.000 1.015 237 V CA -0.423 61.634 62.300 -0.405 0.000 0.834 237 V CB 1.555 33.263 31.823 -0.192 0.000 1.001 237 V HN 0.984 nan 8.190 nan 0.000 0.428 238 E N 4.009 123.948 120.200 -0.435 0.000 2.238 238 E HA 0.616 4.966 4.350 -0.000 0.000 0.267 238 E C -1.992 174.389 176.600 -0.365 0.000 0.887 238 E CA -0.667 55.546 56.400 -0.312 0.000 0.769 238 E CB 1.948 31.454 29.700 -0.322 0.000 1.187 238 E HN 0.600 nan 8.360 nan 0.000 0.416 239 Y N 2.496 122.770 120.300 -0.044 0.000 2.338 239 Y HA 0.309 4.859 4.550 0.000 0.000 0.333 239 Y C -0.034 175.886 175.900 0.033 0.000 0.968 239 Y CA -1.145 56.962 58.100 0.010 0.000 1.123 239 Y CB 1.460 39.960 38.460 0.066 0.000 1.165 239 Y HN 0.239 nan 8.280 nan 0.000 0.452 240 K N 2.370 122.863 120.400 0.154 0.000 2.326 240 K HA 0.325 4.645 4.320 -0.000 0.000 0.275 240 K C -0.573 176.094 176.600 0.111 0.000 1.018 240 K CA -0.492 55.873 56.287 0.131 0.000 0.962 240 K CB 1.628 34.173 32.500 0.075 0.000 0.953 240 K HN 0.397 nan 8.250 nan 0.000 0.475 241 V N 3.330 123.290 119.914 0.077 0.000 2.304 241 V HA 0.191 4.311 4.120 -0.000 0.000 0.269 241 V C 0.891 176.982 176.094 -0.004 0.000 1.036 241 V CA 0.262 62.577 62.300 0.025 0.000 0.840 241 V CB -0.161 31.657 31.823 -0.010 0.000 1.036 241 V HN 1.036 nan 8.190 nan 0.000 0.466 242 A N 5.427 128.246 122.820 -0.001 0.000 5.476 242 A HA -0.305 4.015 4.320 -0.000 0.000 0.327 242 A C 1.207 178.788 177.584 -0.005 0.000 1.778 242 A CA 1.797 53.825 52.037 -0.015 0.000 0.721 242 A CB -0.982 17.991 19.000 -0.045 0.000 1.388 242 A HN 0.799 nan 8.150 nan 0.000 0.397 243 E N -0.707 119.480 120.200 -0.021 0.000 2.603 243 E HA 0.390 4.740 4.350 -0.000 0.000 0.211 243 E C 1.102 177.688 176.600 -0.023 0.000 0.995 243 E CA 0.689 57.082 56.400 -0.013 0.000 0.990 243 E CB 0.106 29.796 29.700 -0.016 0.000 1.036 243 E HN 0.609 nan 8.360 nan 0.000 0.475 244 M N -2.914 116.658 119.600 -0.047 0.000 2.496 244 M HA 0.568 5.048 4.480 -0.000 0.000 0.330 244 M C 0.634 176.889 176.300 -0.075 0.000 1.133 244 M CA -0.115 55.143 55.300 -0.071 0.000 0.964 244 M CB 1.167 33.683 32.600 -0.140 0.000 1.401 244 M HN -0.008 nan 8.290 nan 0.000 0.520 245 G N 1.013 109.783 108.800 -0.050 0.000 2.513 245 G HA2 0.346 4.306 3.960 -0.000 0.000 0.182 245 G HA3 0.346 4.306 3.960 -0.000 0.000 0.182 245 G C -1.898 172.967 174.900 -0.057 0.000 1.190 245 G CA -0.217 44.792 45.100 -0.151 0.000 0.987 245 G HN 0.703 nan 8.290 nan 0.000 0.479 246 Y N -2.211 118.094 120.300 0.009 0.000 2.851 246 Y HA 0.737 5.287 4.550 -0.000 0.000 0.359 246 Y C -1.582 174.301 175.900 -0.028 0.000 1.231 246 Y CA -1.629 56.468 58.100 -0.006 0.000 1.106 246 Y CB 0.825 39.270 38.460 -0.026 0.000 1.409 246 Y HN 0.654 nan 8.280 nan 0.000 0.454 247 I N 2.442 123.154 120.570 0.237 0.000 2.466 247 I HA 0.534 4.704 4.170 -0.000 0.000 0.289 247 I C -0.957 175.117 176.117 -0.072 0.000 1.026 247 I CA -0.878 60.434 61.300 0.021 0.000 1.078 247 I CB 2.104 40.015 38.000 -0.149 0.000 1.249 247 I HN 0.591 nan 8.210 nan 0.000 0.429 248 R N 5.507 125.910 120.500 -0.161 0.000 2.437 248 R HA 0.533 4.873 4.340 -0.000 0.000 0.310 248 R C -1.673 174.363 176.300 -0.440 0.000 0.955 248 R CA -0.790 55.128 56.100 -0.303 0.000 0.851 248 R CB 1.984 32.161 30.300 -0.204 0.000 1.161 248 R HN 0.380 nan 8.270 nan 0.000 0.446 249 Y N 2.105 122.157 120.300 -0.414 0.000 2.360 249 Y HA 0.346 4.896 4.550 -0.000 0.000 0.337 249 Y C -0.459 175.005 175.900 -0.725 0.000 1.039 249 Y CA -0.625 57.102 58.100 -0.621 0.000 1.109 249 Y CB 1.148 38.793 38.460 -1.358 0.000 1.201 249 Y HN 0.405 nan 8.280 nan 0.000 0.458 250 Y N 3.211 123.384 120.300 -0.211 0.000 2.364 250 Y HA 0.589 5.139 4.550 -0.000 0.000 0.340 250 Y C -0.906 174.998 175.900 0.005 0.000 0.975 250 Y CA -1.148 56.886 58.100 -0.110 0.000 1.089 250 Y CB 1.780 40.210 38.460 -0.050 0.000 1.192 250 Y HN 0.437 nan 8.280 nan 0.000 0.454 251 L N 3.117 124.440 121.223 0.167 0.000 2.404 251 L HA 0.838 5.178 4.340 -0.000 0.000 0.272 251 L C -0.418 176.631 176.870 0.298 0.000 0.980 251 L CA -0.767 54.216 54.840 0.237 0.000 0.836 251 L CB 1.107 43.346 42.059 0.301 0.000 1.238 251 L HN 0.717 nan 8.230 nan 0.000 0.408 252 A N 7.376 130.331 122.820 0.226 0.000 2.498 252 A HA 0.566 4.886 4.320 -0.000 0.000 0.239 252 A C -2.336 175.425 177.584 0.295 0.000 1.068 252 A CA -0.554 51.616 52.037 0.222 0.000 0.766 252 A CB -0.684 18.380 19.000 0.106 0.000 1.003 252 A HN 0.606 nan 8.150 nan 0.000 0.497 253 P HA 0.301 nan 4.420 nan 0.000 0.279 253 P C -1.067 176.150 177.300 -0.138 0.000 1.276 253 P CA -0.499 62.488 63.100 -0.188 0.000 0.801 253 P CB 0.796 32.316 31.700 -0.300 0.000 1.127 254 K N 1.129 121.389 120.400 -0.234 0.000 2.316 254 K HA 0.510 4.830 4.320 -0.000 0.000 0.267 254 K C -0.034 176.494 176.600 -0.119 0.000 1.025 254 K CA -0.399 55.818 56.287 -0.116 0.000 0.896 254 K CB 0.688 33.135 32.500 -0.087 0.000 1.124 254 K HN 0.416 nan 8.250 nan 0.000 0.451 255 I N 0.000 120.528 120.570 -0.071 0.000 2.984 255 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 255 I CA 0.000 61.266 61.300 -0.057 0.000 1.566 255 I CB 0.000 37.974 38.000 -0.044 0.000 1.214 255 I HN 0.000 nan 8.210 nan 0.000 0.494