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 1tw9_1_D DATA FIRST_RESID 1 DATA SEQUENCE MVHYKLTYFN GRGAGECARQ VFALADQKYE DVRLTQETFV PLKATFPFGQ DATA SEQUENCE VPVLEVDGQQ LAQSQAICRY LAKTFGFAGA TPFESALIDS LADAYTDYRA DATA SEQUENCE EMKTYXXXXX XXXXXXXDKP KTDVLLPART KFLGFITKFL KKNSSGFLVG DATA SEQUENCE DKISWVDLLV AEHVADMTNR VPEYIEGFPE VKAHMERIQQ TPRIKKWIET DATA SEQUENCE RPETPF 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 0.000 176.324 176.300 0.041 0.000 1.140 1 M CA 0.000 55.327 55.300 0.045 0.000 0.988 1 M CB 0.000 32.638 32.600 0.063 0.000 1.302 2 V N 2.682 122.611 119.914 0.025 0.000 2.720 2 V HA 0.011 4.121 4.120 -0.018 0.000 0.307 2 V C -0.510 175.533 176.094 -0.086 0.000 1.071 2 V CA 0.780 63.040 62.300 -0.067 0.000 1.199 2 V CB 0.244 31.989 31.823 -0.130 0.000 0.900 2 V HN 0.779 nan 8.190 nan 0.000 0.494 3 H N 6.708 125.631 119.070 -0.244 0.000 2.587 3 H HA 0.376 4.922 4.556 -0.018 0.000 0.325 3 H C -1.754 173.456 175.328 -0.197 0.000 1.012 3 H CA -0.543 55.423 56.048 -0.138 0.000 1.213 3 H CB 1.024 30.750 29.762 -0.060 0.000 1.431 3 H HN 0.703 nan 8.280 nan 0.000 0.492 4 Y N 3.745 123.829 120.300 -0.360 0.000 2.352 4 Y HA 0.253 4.789 4.550 -0.023 0.000 0.339 4 Y C 0.190 175.864 175.900 -0.377 0.000 0.992 4 Y CA -0.678 57.309 58.100 -0.188 0.000 1.100 4 Y CB 1.615 40.072 38.460 -0.005 0.000 1.192 4 Y HN 0.508 nan 8.280 nan 0.000 0.458 5 K N 4.332 124.745 120.400 0.022 0.000 2.426 5 K HA 0.545 4.855 4.320 -0.018 0.000 0.254 5 K C -2.060 174.652 176.600 0.188 0.000 0.936 5 K CA -0.621 55.705 56.287 0.065 0.000 0.801 5 K CB 1.225 33.802 32.500 0.129 0.000 1.139 5 K HN 0.709 nan 8.250 nan 0.000 0.424 6 L N 4.318 125.679 121.223 0.229 0.000 2.305 6 L HA 0.457 4.786 4.340 -0.018 0.000 0.284 6 L C -1.126 175.857 176.870 0.188 0.000 1.013 6 L CA -0.306 54.669 54.840 0.225 0.000 0.819 6 L CB 1.907 44.133 42.059 0.279 0.000 1.227 6 L HN 0.800 nan 8.230 nan 0.000 0.417 7 T N 4.407 119.042 114.554 0.134 0.000 2.794 7 T HA 0.589 4.928 4.350 -0.018 0.000 0.280 7 T C -1.284 173.465 174.700 0.082 0.000 0.987 7 T CA -0.141 62.019 62.100 0.100 0.000 0.993 7 T CB 1.358 70.278 68.868 0.088 0.000 0.939 7 T HN 0.523 nan 8.240 nan 0.000 0.449 8 Y N 1.960 122.195 120.300 -0.109 0.000 2.818 8 Y HA 0.521 5.061 4.550 -0.016 0.000 0.341 8 Y C -1.618 174.178 175.900 -0.173 0.000 1.283 8 Y CA -2.128 55.846 58.100 -0.211 0.000 1.075 8 Y CB 0.590 39.025 38.460 -0.042 0.000 1.370 8 Y HN 0.531 nan 8.280 nan 0.000 0.448 9 F N 1.513 120.978 119.950 -0.808 0.000 2.426 9 F HA 0.179 4.696 4.527 -0.017 0.000 0.309 9 F C 1.129 176.836 175.800 -0.156 0.000 1.246 9 F CA -0.089 57.648 58.000 -0.439 0.000 1.229 9 F CB 0.182 38.885 39.000 -0.495 0.000 1.255 9 F HN 0.405 nan 8.300 nan 0.000 0.558 10 N N 0.635 119.461 118.700 0.209 0.000 2.968 10 N HA 0.353 5.083 4.740 -0.018 0.000 0.271 10 N C -0.341 175.080 175.510 -0.148 0.000 1.174 10 N CA 0.180 53.277 53.050 0.079 0.000 1.096 10 N CB -0.429 38.117 38.487 0.098 0.000 1.403 10 N HN 0.772 nan 8.380 nan 0.000 0.522 11 G N 0.800 109.402 108.800 -0.331 0.000 2.488 11 G HA2 0.227 4.176 3.960 -0.018 0.000 0.301 11 G HA3 0.227 4.176 3.960 -0.018 0.000 0.301 11 G C 0.292 174.994 174.900 -0.330 0.000 1.339 11 G CA -0.548 43.970 45.100 -0.969 0.000 0.803 11 G HN 0.301 nan 8.290 nan 0.000 0.482 12 R N -0.483 119.821 120.500 -0.326 0.000 2.041 12 R HA 0.333 4.662 4.340 -0.018 0.000 0.221 12 R C 2.171 178.598 176.300 0.212 0.000 1.196 12 R CA 1.006 57.132 56.100 0.044 0.000 0.969 12 R CB -0.889 29.445 30.300 0.055 0.000 0.858 12 R HN 1.134 nan 8.270 nan 0.000 0.444 13 G N 0.807 109.808 108.800 0.334 0.000 2.660 13 G HA2 -0.432 3.517 3.960 -0.018 0.000 0.338 13 G HA3 -0.432 3.517 3.960 -0.018 0.000 0.338 13 G C 0.867 175.885 174.900 0.196 0.000 1.336 13 G CA 0.940 46.336 45.100 0.493 0.000 0.990 13 G HN 0.542 nan 8.290 nan 0.000 0.537 14 A N -0.363 122.484 122.820 0.044 0.000 2.206 14 A HA 0.448 4.758 4.320 -0.018 0.000 0.211 14 A C 2.475 179.748 177.584 -0.518 0.000 1.158 14 A CA 1.907 53.824 52.037 -0.201 0.000 0.761 14 A CB -0.449 18.503 19.000 -0.081 0.000 0.801 14 A HN 1.893 nan 8.150 nan 0.000 0.473 15 G N -0.917 107.337 108.800 -0.911 0.000 2.838 15 G HA2 0.086 4.036 3.960 -0.018 0.000 0.210 15 G HA3 0.086 4.036 3.960 -0.018 0.000 0.210 15 G C 1.208 175.999 174.900 -0.182 0.000 1.153 15 G CA 0.770 45.529 45.100 -0.570 0.000 0.778 15 G HN 0.476 nan 8.290 nan 0.000 0.539 16 E N 0.054 120.212 120.200 -0.071 0.000 2.106 16 E HA -0.117 4.222 4.350 -0.018 0.000 0.192 16 E C 2.274 178.881 176.600 0.013 0.000 0.984 16 E CA 0.983 57.419 56.400 0.060 0.000 0.806 16 E CB -0.794 28.985 29.700 0.131 0.000 0.750 16 E HN 0.234 nan 8.360 nan 0.000 0.458 17 C N -0.132 119.157 119.300 -0.018 0.000 2.429 17 C HA -0.032 4.417 4.460 -0.018 0.000 0.277 17 C C 2.755 177.666 174.990 -0.131 0.000 1.262 17 C CA 1.397 60.399 59.018 -0.028 0.000 1.733 17 C CB -1.353 26.406 27.740 0.031 0.000 2.010 17 C HN 0.580 nan 8.230 nan 0.000 0.483 18 A N 0.603 123.310 122.820 -0.188 0.000 1.908 18 A HA -0.208 4.101 4.320 -0.018 0.000 0.218 18 A C 2.277 179.624 177.584 -0.393 0.000 1.181 18 A CA 1.772 53.612 52.037 -0.328 0.000 0.627 18 A CB -0.672 18.162 19.000 -0.276 0.000 0.818 18 A HN 0.757 nan 8.150 nan 0.000 0.445 19 R N -0.606 119.738 120.500 -0.260 0.000 2.105 19 R HA -0.160 4.169 4.340 -0.018 0.000 0.239 19 R C 2.365 178.332 176.300 -0.555 0.000 1.135 19 R CA 1.619 57.498 56.100 -0.368 0.000 0.967 19 R CB -0.343 29.838 30.300 -0.198 0.000 0.861 19 R HN 0.697 nan 8.270 nan 0.000 0.442 20 Q N 0.108 119.679 119.800 -0.380 0.000 2.172 20 Q HA -0.059 4.270 4.340 -0.018 0.000 0.200 20 Q C 2.242 178.055 176.000 -0.312 0.000 0.964 20 Q CA 1.036 56.640 55.803 -0.331 0.000 0.855 20 Q CB 0.132 28.806 28.738 -0.106 0.000 0.918 20 Q HN 0.173 nan 8.270 nan 0.000 0.444 21 V N 0.496 120.218 119.914 -0.320 0.000 2.295 21 V HA -0.247 3.862 4.120 -0.018 0.000 0.246 21 V C 1.894 177.769 176.094 -0.365 0.000 1.049 21 V CA 1.715 63.826 62.300 -0.316 0.000 1.024 21 V CB -0.626 31.009 31.823 -0.314 0.000 0.648 21 V HN 0.236 nan 8.190 nan 0.000 0.447 22 F N 0.925 120.600 119.950 -0.459 0.000 2.126 22 F HA -0.193 4.326 4.527 -0.014 0.000 0.299 22 F C 2.407 177.953 175.800 -0.423 0.000 1.096 22 F CA 1.395 59.061 58.000 -0.557 0.000 1.255 22 F CB -1.157 37.363 39.000 -0.801 0.000 0.997 22 F HN 0.108 nan 8.300 nan 0.000 0.479 23 A N -0.134 122.542 122.820 -0.239 0.000 1.873 23 A HA -0.100 4.209 4.320 -0.018 0.000 0.215 23 A C 2.297 179.786 177.584 -0.158 0.000 1.186 23 A CA 1.139 53.062 52.037 -0.190 0.000 0.616 23 A CB -1.073 17.781 19.000 -0.244 0.000 0.823 23 A HN 0.357 nan 8.150 nan 0.000 0.442 24 L N -0.791 120.288 121.223 -0.239 0.000 2.127 24 L HA -0.225 4.104 4.340 -0.018 0.000 0.211 24 L C 2.773 179.558 176.870 -0.142 0.000 1.089 24 L CA 1.153 55.815 54.840 -0.298 0.000 0.757 24 L CB -0.318 41.315 42.059 -0.710 0.000 0.899 24 L HN 0.470 nan 8.230 nan 0.000 0.434 25 A N -1.616 121.125 122.820 -0.131 0.000 2.251 25 A HA -0.092 4.218 4.320 -0.018 0.000 0.209 25 A C 0.827 178.300 177.584 -0.185 0.000 1.187 25 A CA 0.505 52.452 52.037 -0.149 0.000 0.823 25 A CB -0.188 18.348 19.000 -0.774 0.000 0.846 25 A HN 0.493 nan 8.150 nan 0.000 0.486 26 D N -1.159 119.166 120.400 -0.126 0.000 2.701 26 D HA -0.177 4.453 4.640 -0.018 0.000 0.235 26 D C 0.020 176.262 176.300 -0.098 0.000 1.155 26 D CA 1.222 55.177 54.000 -0.075 0.000 0.649 26 D CB -1.130 39.654 40.800 -0.027 0.000 1.050 26 D HN 0.583 nan 8.370 nan 0.000 0.425 27 Q N 0.795 120.497 119.800 -0.164 0.000 2.278 27 Q HA 0.312 4.641 4.340 -0.018 0.000 0.257 27 Q C -0.383 175.596 176.000 -0.034 0.000 0.928 27 Q CA -0.493 55.235 55.803 -0.125 0.000 0.932 27 Q CB 0.832 29.389 28.738 -0.302 0.000 1.221 27 Q HN 0.104 nan 8.270 nan 0.000 0.434 28 K N 3.687 124.085 120.400 -0.003 0.000 2.350 28 K HA 0.233 4.543 4.320 -0.018 0.000 0.279 28 K C -0.710 175.852 176.600 -0.064 0.000 1.027 28 K CA -0.136 56.129 56.287 -0.037 0.000 0.969 28 K CB 0.337 32.827 32.500 -0.016 0.000 0.954 28 K HN 0.706 nan 8.250 nan 0.000 0.474 29 Y N -2.047 118.032 120.300 -0.368 0.000 2.624 29 Y HA 0.265 4.806 4.550 -0.015 0.000 0.334 29 Y C -1.007 174.720 175.900 -0.288 0.000 1.155 29 Y CA -1.446 56.372 58.100 -0.470 0.000 1.046 29 Y CB 1.075 38.863 38.460 -1.120 0.000 1.316 29 Y HN 0.591 nan 8.280 nan 0.000 0.457 30 E N 1.877 121.931 120.200 -0.242 0.000 2.105 30 E HA 0.117 4.456 4.350 -0.018 0.000 0.285 30 E C -1.259 175.272 176.600 -0.116 0.000 1.055 30 E CA -0.409 55.889 56.400 -0.171 0.000 0.843 30 E CB 0.489 30.185 29.700 -0.007 0.000 1.067 30 E HN 0.656 nan 8.360 nan 0.000 0.398 31 D N 4.608 124.862 120.400 -0.243 0.000 2.494 31 D HA 0.122 4.751 4.640 -0.018 0.000 0.217 31 D C -1.057 175.276 176.300 0.054 0.000 1.153 31 D CA -0.422 53.557 54.000 -0.034 0.000 0.954 31 D CB 0.539 41.260 40.800 -0.132 0.000 1.034 31 D HN 0.095 nan 8.370 nan 0.000 0.518 32 V N 5.257 125.235 119.914 0.107 0.000 2.408 32 V HA 0.325 4.434 4.120 -0.018 0.000 0.267 32 V C 0.655 176.823 176.094 0.124 0.000 1.047 32 V CA -0.368 61.995 62.300 0.106 0.000 0.937 32 V CB 0.779 32.674 31.823 0.119 0.000 0.999 32 V HN 0.331 nan 8.190 nan 0.000 0.472 33 R N 5.626 126.193 120.500 0.111 0.000 2.288 33 R HA 0.606 4.936 4.340 -0.018 0.000 0.326 33 R C -1.033 175.336 176.300 0.115 0.000 0.959 33 R CA -0.527 55.642 56.100 0.114 0.000 0.834 33 R CB 1.314 31.682 30.300 0.113 0.000 1.157 33 R HN 0.598 nan 8.270 nan 0.000 0.470 34 L N 1.338 122.630 121.223 0.115 0.000 2.379 34 L HA 0.459 4.788 4.340 -0.018 0.000 0.269 34 L C 0.938 177.982 176.870 0.289 0.000 1.084 34 L CA -0.621 54.330 54.840 0.184 0.000 0.802 34 L CB 1.495 43.666 42.059 0.187 0.000 1.175 34 L HN 0.498 nan 8.230 nan 0.000 0.448 35 T N -0.903 113.806 114.554 0.259 0.000 2.912 35 T HA 0.099 4.438 4.350 -0.018 0.000 0.280 35 T C 0.725 175.603 174.700 0.297 0.000 0.989 35 T CA -0.281 61.957 62.100 0.230 0.000 0.995 35 T CB 1.538 70.487 68.868 0.135 0.000 1.077 35 T HN 0.743 nan 8.240 nan 0.000 0.531 36 Q N 0.236 120.131 119.800 0.158 0.000 2.152 36 Q HA -0.164 4.165 4.340 -0.018 0.000 0.206 36 Q C 1.840 178.009 176.000 0.281 0.000 0.985 36 Q CA 1.964 57.881 55.803 0.191 0.000 0.863 36 Q CB 0.008 28.742 28.738 -0.006 0.000 0.904 36 Q HN 0.785 nan 8.270 nan 0.000 0.422 37 E N -0.827 119.482 120.200 0.182 0.000 2.072 37 E HA -0.152 4.188 4.350 -0.018 0.000 0.191 37 E C 1.956 178.653 176.600 0.162 0.000 0.985 37 E CA 1.536 58.024 56.400 0.146 0.000 0.801 37 E CB -0.111 29.645 29.700 0.093 0.000 0.750 37 E HN 0.331 nan 8.360 nan 0.000 0.452 38 T N -0.182 114.483 114.554 0.186 0.000 2.995 38 T HA -0.130 4.209 4.350 -0.018 0.000 0.269 38 T C 1.543 176.383 174.700 0.233 0.000 1.091 38 T CA 0.548 62.751 62.100 0.173 0.000 1.128 38 T CB -0.245 68.716 68.868 0.154 0.000 0.891 38 T HN 0.148 nan 8.240 nan 0.000 0.492 39 F N 1.350 121.416 119.950 0.194 0.000 2.163 39 F HA 0.091 4.607 4.527 -0.019 0.000 0.297 39 F C 2.085 178.007 175.800 0.203 0.000 1.094 39 F CA 0.786 58.932 58.000 0.242 0.000 1.290 39 F CB -0.563 38.673 39.000 0.393 0.000 1.017 39 F HN -0.001 nan 8.300 nan 0.000 0.483 40 V N 2.423 122.408 119.914 0.120 0.000 2.231 40 V HA -0.285 3.825 4.120 -0.018 0.000 0.250 40 V C -0.168 175.833 176.094 -0.154 0.000 1.058 40 V CA 2.637 64.922 62.300 -0.024 0.000 1.022 40 V CB -2.154 29.715 31.823 0.077 0.000 0.640 40 V HN 0.291 nan 8.190 nan 0.000 0.445 41 P HA -0.089 nan 4.420 nan 0.000 0.222 41 P C 1.485 178.667 177.300 -0.197 0.000 1.147 41 P CA 1.219 64.252 63.100 -0.111 0.000 0.790 41 P CB -0.026 31.640 31.700 -0.056 0.000 0.780 42 L N -0.884 120.175 121.223 -0.274 0.000 2.529 42 L HA 0.150 4.479 4.340 -0.018 0.000 0.223 42 L C 2.439 178.904 176.870 -0.675 0.000 1.113 42 L CA 0.884 55.467 54.840 -0.429 0.000 0.861 42 L CB -0.708 41.176 42.059 -0.292 0.000 1.012 42 L HN -0.195 nan 8.230 nan 0.000 0.461 43 K N 0.168 120.243 120.400 -0.542 0.000 2.059 43 K HA -0.233 4.076 4.320 -0.018 0.000 0.212 43 K C 2.005 178.461 176.600 -0.239 0.000 1.050 43 K CA 1.717 57.778 56.287 -0.377 0.000 0.927 43 K CB -0.216 32.107 32.500 -0.295 0.000 0.714 43 K HN 0.369 nan 8.250 nan 0.000 0.447 44 A N 0.598 123.266 122.820 -0.254 0.000 2.168 44 A HA -0.084 4.225 4.320 -0.018 0.000 0.215 44 A C 1.910 179.342 177.584 -0.252 0.000 1.152 44 A CA 1.668 53.597 52.037 -0.180 0.000 0.716 44 A CB -0.579 18.339 19.000 -0.136 0.000 0.794 44 A HN 0.521 nan 8.150 nan 0.000 0.465 45 T N -3.218 111.058 114.554 -0.464 0.000 3.113 45 T HA 0.244 4.583 4.350 -0.018 0.000 0.256 45 T C 0.320 174.736 174.700 -0.475 0.000 1.131 45 T CA -0.028 61.776 62.100 -0.494 0.000 1.074 45 T CB -0.561 67.941 68.868 -0.611 0.000 0.944 45 T HN 0.214 nan 8.240 nan 0.000 0.516 46 F N 1.114 121.021 119.950 -0.072 0.000 2.432 46 F HA 0.443 4.959 4.527 -0.018 0.000 0.329 46 F C -1.353 174.366 175.800 -0.134 0.000 1.076 46 F CA -3.085 54.878 58.000 -0.062 0.000 1.018 46 F CB 1.312 40.320 39.000 0.014 0.000 1.201 46 F HN -0.215 nan 8.300 nan 0.000 0.489 47 P HA -0.177 nan 4.420 nan 0.000 0.216 47 P C 0.317 177.225 177.300 -0.654 0.000 1.153 47 P CA 1.807 64.611 63.100 -0.493 0.000 0.858 47 P CB 0.048 31.280 31.700 -0.779 0.000 0.789 48 F N -3.279 116.749 119.950 0.131 0.000 2.805 48 F HA 0.448 4.963 4.527 -0.021 0.000 0.317 48 F C 1.361 177.253 175.800 0.154 0.000 1.146 48 F CA -0.155 57.912 58.000 0.111 0.000 1.265 48 F CB 0.038 39.088 39.000 0.084 0.000 0.992 48 F HN -0.098 nan 8.300 nan 0.000 0.511 49 G N 0.782 109.752 108.800 0.283 0.000 2.179 49 G HA2 -0.255 3.694 3.960 -0.018 0.000 0.257 49 G HA3 -0.255 3.694 3.960 -0.018 0.000 0.257 49 G C -0.021 175.152 174.900 0.454 0.000 1.010 49 G CA 0.179 45.469 45.100 0.315 0.000 0.736 49 G HN 0.437 nan 8.290 nan 0.000 0.513 50 Q N -1.894 118.154 119.800 0.413 0.000 2.544 50 Q HA 0.737 5.066 4.340 -0.018 0.000 0.291 50 Q C -1.079 174.932 176.000 0.019 0.000 1.068 50 Q CA -0.945 55.050 55.803 0.320 0.000 0.785 50 Q CB 2.916 31.802 28.738 0.247 0.000 1.481 50 Q HN 0.256 nan 8.270 nan 0.000 0.430 51 V N 1.874 121.745 119.914 -0.071 0.000 2.769 51 V HA 0.560 4.670 4.120 -0.018 0.000 0.312 51 V C -2.334 173.813 176.094 0.089 0.000 1.061 51 V CA -1.991 60.182 62.300 -0.212 0.000 0.931 51 V CB 2.410 33.908 31.823 -0.542 0.000 1.010 51 V HN 0.655 nan 8.190 nan 0.000 0.433 52 P HA 0.517 nan 4.420 nan 0.000 0.281 52 P C -1.568 175.687 177.300 -0.075 0.000 1.264 52 P CA -0.359 62.730 63.100 -0.018 0.000 0.824 52 P CB 1.750 33.365 31.700 -0.142 0.000 1.092 53 V N 1.494 121.360 119.914 -0.079 0.000 2.733 53 V HA 0.259 4.368 4.120 -0.018 0.000 0.306 53 V C -0.407 175.711 176.094 0.039 0.000 1.084 53 V CA -0.698 61.586 62.300 -0.028 0.000 0.905 53 V CB 2.049 33.850 31.823 -0.037 0.000 1.010 53 V HN 0.421 nan 8.190 nan 0.000 0.424 54 L N 4.071 125.325 121.223 0.052 0.000 2.309 54 L HA 0.667 4.996 4.340 -0.018 0.000 0.282 54 L C -0.139 176.792 176.870 0.101 0.000 1.036 54 L CA 0.387 55.289 54.840 0.104 0.000 0.806 54 L CB 1.527 43.639 42.059 0.089 0.000 1.220 54 L HN 0.718 nan 8.230 nan 0.000 0.429 55 E N 3.957 124.244 120.200 0.145 0.000 2.187 55 E HA 0.494 4.833 4.350 -0.018 0.000 0.268 55 E C -1.400 175.287 176.600 0.144 0.000 0.896 55 E CA -0.798 55.675 56.400 0.123 0.000 0.766 55 E CB 2.384 32.168 29.700 0.140 0.000 1.142 55 E HN 0.391 nan 8.360 nan 0.000 0.408 56 V N 3.502 123.466 119.914 0.083 0.000 2.326 56 V HA 0.086 4.196 4.120 -0.018 0.000 0.281 56 V C -0.474 175.617 176.094 -0.005 0.000 1.015 56 V CA -0.722 61.594 62.300 0.027 0.000 0.823 56 V CB 1.116 32.977 31.823 0.063 0.000 1.009 56 V HN 0.760 nan 8.190 nan 0.000 0.436 57 D N 4.607 125.007 120.400 -0.001 0.000 2.686 57 D HA -0.194 4.436 4.640 -0.018 0.000 0.235 57 D C 1.393 177.713 176.300 0.033 0.000 1.160 57 D CA 1.902 55.917 54.000 0.025 0.000 0.645 57 D CB -1.067 39.723 40.800 -0.017 0.000 1.039 57 D HN 1.335 nan 8.370 nan 0.000 0.423 58 G N -1.269 107.575 108.800 0.074 0.000 2.205 58 G HA2 -0.340 3.609 3.960 -0.018 0.000 0.261 58 G HA3 -0.340 3.609 3.960 -0.018 0.000 0.261 58 G C 0.142 175.059 174.900 0.029 0.000 0.980 58 G CA 0.328 45.458 45.100 0.049 0.000 0.632 58 G HN 0.418 nan 8.290 nan 0.000 0.533 59 Q N 0.806 120.616 119.800 0.015 0.000 2.256 59 Q HA 0.432 4.762 4.340 -0.018 0.000 0.254 59 Q C 0.326 176.321 176.000 -0.008 0.000 0.916 59 Q CA -0.095 55.703 55.803 -0.008 0.000 0.932 59 Q CB 1.138 29.858 28.738 -0.029 0.000 1.207 59 Q HN 0.651 nan 8.270 nan 0.000 0.426 60 Q N 1.491 121.284 119.800 -0.011 0.000 2.259 60 Q HA 0.501 4.830 4.340 -0.018 0.000 0.249 60 Q C -0.740 175.234 176.000 -0.044 0.000 0.914 60 Q CA -0.520 55.282 55.803 -0.002 0.000 0.904 60 Q CB 1.161 29.905 28.738 0.010 0.000 1.213 60 Q HN 0.306 nan 8.270 nan 0.000 0.428 61 L N 1.708 122.907 121.223 -0.040 0.000 2.482 61 L HA 0.651 4.980 4.340 -0.018 0.000 0.269 61 L C -1.417 175.450 176.870 -0.007 0.000 0.967 61 L CA -0.209 54.593 54.840 -0.064 0.000 0.851 61 L CB 1.491 43.448 42.059 -0.170 0.000 1.242 61 L HN 0.703 nan 8.230 nan 0.000 0.404 62 A N 3.590 126.441 122.820 0.053 0.000 2.256 62 A HA 0.888 5.197 4.320 -0.018 0.000 0.318 62 A C -0.884 176.781 177.584 0.134 0.000 1.103 62 A CA -0.207 51.906 52.037 0.126 0.000 0.860 62 A CB 0.679 19.832 19.000 0.256 0.000 1.182 62 A HN 0.771 nan 8.150 nan 0.000 0.501 63 Q N -0.672 119.194 119.800 0.111 0.000 2.892 63 Q HA -0.129 4.200 4.340 -0.018 0.000 0.141 63 Q C 0.917 176.911 176.000 -0.010 0.000 1.497 63 Q CA 0.686 56.522 55.803 0.055 0.000 0.364 63 Q CB -1.699 27.062 28.738 0.040 0.000 0.582 63 Q HN 1.462 nan 8.270 nan 0.000 0.321 64 S N 1.547 117.233 115.700 -0.024 0.000 2.359 64 S HA -0.281 4.178 4.470 -0.018 0.000 0.223 64 S C 1.381 175.929 174.600 -0.087 0.000 1.039 64 S CA 1.759 59.921 58.200 -0.064 0.000 1.042 64 S CB -0.041 63.130 63.200 -0.049 0.000 0.915 64 S HN 0.653 nan 8.310 nan 0.000 0.439 65 Q N 1.168 120.944 119.800 -0.040 0.000 2.119 65 Q HA 0.066 4.396 4.340 -0.018 0.000 0.201 65 Q C 2.687 178.550 176.000 -0.229 0.000 0.972 65 Q CA 1.206 56.962 55.803 -0.079 0.000 0.847 65 Q CB -0.537 28.268 28.738 0.112 0.000 0.903 65 Q HN 0.765 nan 8.270 nan 0.000 0.433 66 A N 1.144 123.891 122.820 -0.121 0.000 1.908 66 A HA -0.187 4.122 4.320 -0.018 0.000 0.218 66 A C 2.032 179.524 177.584 -0.153 0.000 1.181 66 A CA 1.181 53.151 52.037 -0.113 0.000 0.627 66 A CB -0.622 18.354 19.000 -0.039 0.000 0.818 66 A HN 0.285 nan 8.150 nan 0.000 0.445 67 I N -0.722 119.758 120.570 -0.150 0.000 2.202 67 I HA -0.314 3.845 4.170 -0.018 0.000 0.242 67 I C 2.562 178.526 176.117 -0.255 0.000 1.091 67 I CA 1.176 62.390 61.300 -0.143 0.000 1.368 67 I CB -0.526 37.399 38.000 -0.125 0.000 1.058 67 I HN 0.386 nan 8.210 nan 0.000 0.410 68 C N 0.302 119.356 119.300 -0.409 0.000 2.413 68 C HA -0.178 4.272 4.460 -0.018 0.000 0.277 68 C C 2.978 177.388 174.990 -0.966 0.000 1.228 68 C CA 0.922 59.562 59.018 -0.631 0.000 1.731 68 C CB -1.183 26.178 27.740 -0.632 0.000 2.042 68 C HN 0.450 nan 8.230 nan 0.000 0.468 69 R N -0.551 119.242 120.500 -1.178 0.000 2.091 69 R HA -0.195 4.134 4.340 -0.018 0.000 0.238 69 R C 2.294 178.307 176.300 -0.479 0.000 1.136 69 R CA 2.057 57.551 56.100 -1.011 0.000 0.959 69 R CB -0.644 29.313 30.300 -0.572 0.000 0.856 69 R HN 0.691 nan 8.270 nan 0.000 0.437 70 Y N 1.207 121.261 120.300 -0.410 0.000 2.097 70 Y HA -0.230 4.310 4.550 -0.017 0.000 0.282 70 Y C 1.893 177.606 175.900 -0.312 0.000 1.152 70 Y CA 1.871 59.804 58.100 -0.279 0.000 1.136 70 Y CB -0.432 37.907 38.460 -0.203 0.000 0.975 70 Y HN 0.036 nan 8.280 nan 0.000 0.498 71 L N -0.192 120.783 121.223 -0.414 0.000 2.046 71 L HA -0.203 4.126 4.340 -0.018 0.000 0.208 71 L C 2.814 179.455 176.870 -0.381 0.000 1.077 71 L CA 1.157 55.691 54.840 -0.510 0.000 0.747 71 L CB -1.018 40.744 42.059 -0.495 0.000 0.896 71 L HN 0.375 nan 8.230 nan 0.000 0.432 72 A N 0.089 122.720 122.820 -0.316 0.000 1.902 72 A HA -0.210 4.100 4.320 -0.018 0.000 0.217 72 A C 2.327 179.808 177.584 -0.171 0.000 1.181 72 A CA 1.604 53.589 52.037 -0.087 0.000 0.623 72 A CB -0.323 18.641 19.000 -0.061 0.000 0.818 72 A HN 0.301 nan 8.150 nan 0.000 0.443 73 K N -0.914 119.317 120.400 -0.282 0.000 2.097 73 K HA -0.093 4.216 4.320 -0.018 0.000 0.206 73 K C 2.099 178.460 176.600 -0.399 0.000 1.049 73 K CA 1.693 57.817 56.287 -0.271 0.000 0.933 73 K CB -0.361 31.999 32.500 -0.234 0.000 0.717 73 K HN 0.464 nan 8.250 nan 0.000 0.442 74 T N 0.548 114.720 114.554 -0.637 0.000 2.708 74 T HA -0.108 4.231 4.350 -0.018 0.000 0.266 74 T C 1.406 175.598 174.700 -0.846 0.000 1.037 74 T CA 1.381 62.961 62.100 -0.866 0.000 1.146 74 T CB -0.186 67.896 68.868 -1.309 0.000 0.865 74 T HN 0.164 nan 8.240 nan 0.000 0.435 75 F N 0.135 119.897 119.950 -0.313 0.000 2.749 75 F HA 0.381 4.908 4.527 -0.000 0.000 0.300 75 F C 1.800 177.152 175.800 -0.747 0.000 1.103 75 F CA -0.041 57.736 58.000 -0.371 0.000 1.342 75 F CB 0.446 39.336 39.000 -0.183 0.000 1.098 75 F HN 0.304 nan 8.300 nan 0.000 0.586 76 G N 0.269 108.730 108.800 -0.565 0.000 2.145 76 G HA2 -0.268 3.681 3.960 -0.018 0.000 0.176 76 G HA3 -0.268 3.681 3.960 -0.018 0.000 0.176 76 G C 0.004 174.449 174.900 -0.758 0.000 1.013 76 G CA -0.489 44.241 45.100 -0.617 0.000 0.689 76 G HN 0.381 nan 8.290 nan 0.000 0.506 77 F N 0.093 120.050 119.950 0.013 0.000 2.908 77 F HA 0.608 5.132 4.527 -0.005 0.000 0.328 77 F C 1.184 177.063 175.800 0.131 0.000 1.211 77 F CA 0.155 58.175 58.000 0.032 0.000 1.291 77 F CB 1.206 40.228 39.000 0.036 0.000 0.962 77 F HN 0.353 nan 8.300 nan 0.000 0.505 78 A N 0.603 123.536 122.820 0.188 0.000 2.705 78 A HA 0.666 4.976 4.320 -0.018 0.000 0.294 78 A C 0.801 178.454 177.584 0.116 0.000 1.039 78 A CA 0.020 52.210 52.037 0.254 0.000 1.005 78 A CB -0.493 18.646 19.000 0.232 0.000 1.192 78 A HN 0.619 nan 8.150 nan 0.000 0.513 79 G N -1.412 107.427 108.800 0.066 0.000 2.756 79 G HA2 0.284 4.234 3.960 -0.018 0.000 0.678 79 G HA3 0.284 4.234 3.960 -0.018 0.000 0.678 79 G C 0.699 175.610 174.900 0.019 0.000 1.349 79 G CA -0.304 44.817 45.100 0.034 0.000 0.847 79 G HN 1.520 nan 8.290 nan 0.000 0.548 80 A N -0.875 121.960 122.820 0.026 0.000 2.115 80 A HA 0.665 4.975 4.320 -0.018 0.000 0.211 80 A C 1.491 179.092 177.584 0.028 0.000 1.169 80 A CA 2.377 54.425 52.037 0.018 0.000 0.787 80 A CB -0.023 18.991 19.000 0.024 0.000 0.858 80 A HN 2.523 nan 8.150 nan 0.000 0.474 81 T N -5.916 108.669 114.554 0.051 0.000 2.883 81 T HA 0.530 4.870 4.350 -0.018 0.000 0.296 81 T C -2.609 172.140 174.700 0.083 0.000 1.117 81 T CA -1.428 60.712 62.100 0.067 0.000 1.006 81 T CB 1.609 70.533 68.868 0.094 0.000 1.191 81 T HN -0.160 nan 8.240 nan 0.000 0.508 82 P HA -0.025 nan 4.420 nan 0.000 0.216 82 P C 1.127 178.504 177.300 0.128 0.000 1.153 82 P CA 0.811 63.968 63.100 0.095 0.000 0.858 82 P CB -0.094 31.662 31.700 0.094 0.000 0.789 83 F N 0.629 120.596 119.950 0.028 0.000 2.146 83 F HA -0.115 4.396 4.527 -0.027 0.000 0.298 83 F C 2.136 177.961 175.800 0.042 0.000 1.096 83 F CA 1.472 59.492 58.000 0.033 0.000 1.275 83 F CB -0.454 38.562 39.000 0.027 0.000 1.008 83 F HN -0.096 nan 8.300 nan 0.000 0.480 84 E N -0.905 119.377 120.200 0.137 0.000 2.085 84 E HA -0.244 4.095 4.350 -0.018 0.000 0.194 84 E C 2.376 178.968 176.600 -0.014 0.000 0.994 84 E CA 1.387 57.820 56.400 0.054 0.000 0.801 84 E CB -0.410 29.340 29.700 0.083 0.000 0.743 84 E HN 0.300 nan 8.360 nan 0.000 0.453 85 S N 0.046 115.754 115.700 0.013 0.000 2.382 85 S HA -0.175 4.284 4.470 -0.018 0.000 0.228 85 S C 2.005 176.598 174.600 -0.012 0.000 1.027 85 S CA 1.177 59.397 58.200 0.033 0.000 0.991 85 S CB -0.090 63.148 63.200 0.063 0.000 0.823 85 S HN 0.351 nan 8.310 nan 0.000 0.469 86 A N 1.224 123.989 122.820 -0.091 0.000 1.898 86 A HA 0.116 4.425 4.320 -0.018 0.000 0.216 86 A C 2.169 179.626 177.584 -0.211 0.000 1.181 86 A CA 1.169 53.114 52.037 -0.153 0.000 0.620 86 A CB -0.713 18.145 19.000 -0.236 0.000 0.819 86 A HN 0.557 nan 8.150 nan 0.000 0.442 87 L N -0.562 120.489 121.223 -0.287 0.000 2.046 87 L HA -0.202 4.128 4.340 -0.018 0.000 0.208 87 L C 2.484 179.248 176.870 -0.178 0.000 1.077 87 L CA 1.289 56.017 54.840 -0.186 0.000 0.747 87 L CB -0.576 41.435 42.059 -0.080 0.000 0.896 87 L HN 0.376 nan 8.230 nan 0.000 0.432 88 I N -0.149 120.314 120.570 -0.179 0.000 2.127 88 I HA -0.331 3.828 4.170 -0.018 0.000 0.241 88 I C 2.208 178.122 176.117 -0.338 0.000 1.075 88 I CA 1.367 62.488 61.300 -0.297 0.000 1.334 88 I CB -0.431 37.402 38.000 -0.279 0.000 1.040 88 I HN 0.272 nan 8.210 nan 0.000 0.405 89 D N 0.567 120.883 120.400 -0.139 0.000 2.116 89 D HA -0.195 4.434 4.640 -0.018 0.000 0.193 89 D C 2.388 178.642 176.300 -0.078 0.000 0.998 89 D CA 2.026 56.019 54.000 -0.011 0.000 0.836 89 D CB -0.362 40.480 40.800 0.070 0.000 0.951 89 D HN 0.401 nan 8.370 nan 0.000 0.449 90 S N 0.020 115.651 115.700 -0.116 0.000 2.402 90 S HA -0.096 4.364 4.470 -0.018 0.000 0.229 90 S C 2.264 176.778 174.600 -0.143 0.000 1.021 90 S CA 0.535 58.674 58.200 -0.102 0.000 0.974 90 S CB -0.614 62.532 63.200 -0.090 0.000 0.800 90 S HN 0.232 nan 8.310 nan 0.000 0.484 91 L N 1.303 122.369 121.223 -0.262 0.000 2.056 91 L HA 0.026 4.355 4.340 -0.018 0.000 0.207 91 L C 3.197 180.001 176.870 -0.109 0.000 1.078 91 L CA 1.187 55.853 54.840 -0.290 0.000 0.749 91 L CB -0.762 41.006 42.059 -0.485 0.000 0.901 91 L HN 0.471 nan 8.230 nan 0.000 0.433 92 A N -0.533 122.172 122.820 -0.190 0.000 1.972 92 A HA -0.223 4.087 4.320 -0.018 0.000 0.219 92 A C 1.941 179.588 177.584 0.104 0.000 1.169 92 A CA 1.883 53.876 52.037 -0.072 0.000 0.635 92 A CB -0.438 18.442 19.000 -0.199 0.000 0.810 92 A HN 0.340 nan 8.150 nan 0.000 0.446 93 D N -0.033 120.399 120.400 0.054 0.000 2.103 93 D HA -0.007 4.623 4.640 -0.018 0.000 0.199 93 D C 2.322 178.650 176.300 0.047 0.000 0.978 93 D CA 1.432 55.465 54.000 0.054 0.000 0.829 93 D CB -0.431 40.384 40.800 0.025 0.000 0.981 93 D HN 0.372 nan 8.370 nan 0.000 0.464 94 A N 0.375 123.232 122.820 0.061 0.000 1.917 94 A HA -0.257 4.052 4.320 -0.018 0.000 0.219 94 A C 2.208 179.851 177.584 0.099 0.000 1.182 94 A CA 1.578 53.690 52.037 0.125 0.000 0.633 94 A CB -1.169 17.947 19.000 0.194 0.000 0.819 94 A HN 0.385 nan 8.150 nan 0.000 0.448 95 Y N 1.207 121.505 120.300 -0.004 0.000 2.165 95 Y HA -0.207 4.332 4.550 -0.018 0.000 0.286 95 Y C 2.598 178.382 175.900 -0.194 0.000 1.155 95 Y CA 2.343 60.291 58.100 -0.254 0.000 1.164 95 Y CB -0.845 37.579 38.460 -0.061 0.000 0.978 95 Y HN 0.296 nan 8.280 nan 0.000 0.513 96 T N 0.441 114.874 114.554 -0.203 0.000 2.746 96 T HA -0.177 4.162 4.350 -0.018 0.000 0.267 96 T C 1.320 175.867 174.700 -0.256 0.000 1.039 96 T CA 1.610 63.555 62.100 -0.258 0.000 1.142 96 T CB -0.409 68.424 68.868 -0.058 0.000 0.866 96 T HN 0.384 nan 8.240 nan 0.000 0.444 97 D N 0.262 120.573 120.400 -0.147 0.000 2.116 97 D HA -0.113 4.516 4.640 -0.018 0.000 0.193 97 D C 1.696 177.914 176.300 -0.137 0.000 0.998 97 D CA 1.144 55.086 54.000 -0.097 0.000 0.836 97 D CB -0.521 40.272 40.800 -0.013 0.000 0.951 97 D HN 0.547 nan 8.370 nan 0.000 0.449 98 Y N 1.643 121.722 120.300 -0.369 0.000 2.181 98 Y HA -0.156 4.383 4.550 -0.019 0.000 0.288 98 Y C 2.032 177.676 175.900 -0.427 0.000 1.146 98 Y CA 1.435 59.275 58.100 -0.432 0.000 1.164 98 Y CB -0.033 37.895 38.460 -0.886 0.000 0.982 98 Y HN -0.232 nan 8.280 nan 0.000 0.515 99 R N 0.960 120.939 120.500 -0.868 0.000 2.096 99 R HA -0.115 4.214 4.340 -0.018 0.000 0.235 99 R C 2.527 178.537 176.300 -0.483 0.000 1.127 99 R CA 1.134 56.718 56.100 -0.859 0.000 0.968 99 R CB -1.463 28.362 30.300 -0.792 0.000 0.861 99 R HN 0.564 nan 8.270 nan 0.000 0.440 100 A N 1.396 124.015 122.820 -0.336 0.000 1.883 100 A HA -0.200 4.110 4.320 -0.018 0.000 0.217 100 A C 2.034 179.508 177.584 -0.184 0.000 1.186 100 A CA 1.584 53.498 52.037 -0.205 0.000 0.624 100 A CB -0.431 18.484 19.000 -0.142 0.000 0.822 100 A HN 0.379 nan 8.150 nan 0.000 0.444 101 E N -0.952 119.126 120.200 -0.202 0.000 2.160 101 E HA -0.208 4.131 4.350 -0.018 0.000 0.195 101 E C 1.313 177.829 176.600 -0.139 0.000 0.991 101 E CA 1.657 57.977 56.400 -0.134 0.000 0.810 101 E CB -0.206 29.449 29.700 -0.075 0.000 0.742 101 E HN 0.848 nan 8.360 nan 0.000 0.466 102 M N -0.609 118.843 119.600 -0.246 0.000 2.484 102 M HA 0.180 4.649 4.480 -0.018 0.000 0.307 102 M C 1.192 177.449 176.300 -0.071 0.000 1.149 102 M CA 0.100 55.312 55.300 -0.146 0.000 0.972 102 M CB 0.279 32.768 32.600 -0.185 0.000 1.400 102 M HN -0.184 nan 8.290 nan 0.000 0.508 103 K N -0.288 120.048 120.400 -0.106 0.000 2.103 103 K HA -0.085 4.224 4.320 -0.018 0.000 0.207 103 K C 0.664 177.249 176.600 -0.026 0.000 1.048 103 K CA 1.648 57.891 56.287 -0.074 0.000 0.930 103 K CB -0.972 31.474 32.500 -0.090 0.000 0.716 103 K HN 0.333 nan 8.250 nan 0.000 0.444 104 T N 0.958 115.507 114.554 -0.008 0.000 3.781 104 T HA 0.125 4.465 4.350 -0.018 0.000 0.286 104 T C -1.344 173.411 174.700 0.091 0.000 1.277 104 T CA -0.585 61.521 62.100 0.010 0.000 1.136 104 T CB -0.860 68.010 68.868 0.004 0.000 1.202 104 T HN 0.392 nan 8.240 nan 0.000 0.884 119 K N 0.844 121.289 120.400 0.074 0.000 2.020 119 K HA -0.063 4.246 4.320 -0.018 0.000 0.212 119 K C -1.057 175.590 176.600 0.078 0.000 1.050 119 K CA 2.221 58.544 56.287 0.061 0.000 0.929 119 K CB -0.780 31.745 32.500 0.043 0.000 0.714 119 K HN 0.211 nan 8.250 nan 0.000 0.443 120 P HA -0.199 nan 4.420 nan 0.000 0.218 120 P C 0.903 178.305 177.300 0.171 0.000 1.149 120 P CA 1.352 64.538 63.100 0.144 0.000 0.817 120 P CB -0.061 31.747 31.700 0.179 0.000 0.785 121 K N -0.389 120.131 120.400 0.200 0.000 2.009 121 K HA -0.142 4.168 4.320 -0.018 0.000 0.210 121 K C 2.274 178.890 176.600 0.027 0.000 1.049 121 K CA 2.089 58.413 56.287 0.061 0.000 0.929 121 K CB -0.749 31.810 32.500 0.099 0.000 0.714 121 K HN -0.042 nan 8.250 nan 0.000 0.440 122 T N 0.468 115.052 114.554 0.050 0.000 2.904 122 T HA -0.072 4.267 4.350 -0.018 0.000 0.267 122 T C 1.167 175.888 174.700 0.035 0.000 1.059 122 T CA 1.401 63.523 62.100 0.037 0.000 1.137 122 T CB -0.073 68.817 68.868 0.037 0.000 0.879 122 T HN 0.291 nan 8.240 nan 0.000 0.467 123 D N 0.072 120.497 120.400 0.042 0.000 2.262 123 D HA 0.047 4.676 4.640 -0.018 0.000 0.212 123 D C 2.078 178.400 176.300 0.036 0.000 0.964 123 D CA 1.227 55.249 54.000 0.036 0.000 0.875 123 D CB 0.264 41.086 40.800 0.036 0.000 0.996 123 D HN 0.484 nan 8.370 nan 0.000 0.497 124 V N -1.157 118.783 119.914 0.043 0.000 3.013 124 V HA 0.111 4.221 4.120 -0.018 0.000 0.238 124 V C 2.025 178.142 176.094 0.038 0.000 1.161 124 V CA -0.024 62.300 62.300 0.039 0.000 1.170 124 V CB -0.053 31.793 31.823 0.039 0.000 0.917 124 V HN 0.022 nan 8.190 nan 0.000 0.478 125 L N 0.434 121.670 121.223 0.022 0.000 1.976 125 L HA -0.067 4.263 4.340 -0.018 0.000 0.209 125 L C 2.529 179.438 176.870 0.064 0.000 1.071 125 L CA 2.609 57.447 54.840 -0.002 0.000 0.746 125 L CB -0.662 41.258 42.059 -0.232 0.000 0.890 125 L HN 0.395 nan 8.230 nan 0.000 0.432 126 L N -0.180 121.063 121.223 0.034 0.000 2.056 126 L HA -0.138 4.191 4.340 -0.018 0.000 0.207 126 L C -0.085 176.808 176.870 0.038 0.000 1.078 126 L CA 1.025 55.887 54.840 0.037 0.000 0.749 126 L CB -2.015 40.061 42.059 0.029 0.000 0.901 126 L HN 0.250 nan 8.230 nan 0.000 0.433 127 P HA -0.161 nan 4.420 nan 0.000 0.215 127 P C 1.584 178.919 177.300 0.057 0.000 1.157 127 P CA 1.760 64.884 63.100 0.040 0.000 0.863 127 P CB -0.008 31.714 31.700 0.037 0.000 0.787 128 A N 0.832 123.710 122.820 0.096 0.000 1.892 128 A HA -0.273 4.036 4.320 -0.018 0.000 0.218 128 A C 2.267 180.002 177.584 0.251 0.000 1.188 128 A CA 2.813 54.963 52.037 0.187 0.000 0.631 128 A CB -1.175 17.931 19.000 0.177 0.000 0.822 128 A HN 0.204 nan 8.150 nan 0.000 0.447 129 R N -0.202 120.416 120.500 0.198 0.000 2.115 129 R HA -0.037 4.293 4.340 -0.018 0.000 0.226 129 R C 1.968 178.098 176.300 -0.283 0.000 1.100 129 R CA 2.165 58.254 56.100 -0.019 0.000 0.980 129 R CB -1.978 28.216 30.300 -0.177 0.000 0.875 129 R HN 0.440 nan 8.270 nan 0.000 0.445 130 T N -0.701 113.772 114.554 -0.134 0.000 2.788 130 T HA -0.162 4.177 4.350 -0.018 0.000 0.268 130 T C 1.806 176.396 174.700 -0.183 0.000 1.044 130 T CA 1.599 63.657 62.100 -0.071 0.000 1.139 130 T CB -0.190 68.761 68.868 0.137 0.000 0.867 130 T HN 0.467 nan 8.240 nan 0.000 0.454 131 K N -0.561 119.726 120.400 -0.188 0.000 1.985 131 K HA -0.048 4.261 4.320 -0.018 0.000 0.210 131 K C 2.097 178.306 176.600 -0.652 0.000 1.047 131 K CA 1.667 57.724 56.287 -0.382 0.000 0.932 131 K CB -0.544 31.872 32.500 -0.141 0.000 0.716 131 K HN 0.470 nan 8.250 nan 0.000 0.439 132 F N 1.337 121.027 119.950 -0.433 0.000 2.102 132 F HA -0.162 4.353 4.527 -0.020 0.000 0.298 132 F C 1.727 177.279 175.800 -0.412 0.000 1.105 132 F CA 1.251 59.046 58.000 -0.343 0.000 1.239 132 F CB 0.013 38.702 39.000 -0.519 0.000 0.991 132 F HN 0.006 nan 8.300 nan 0.000 0.474 133 L N -0.068 120.715 121.223 -0.734 0.000 2.201 133 L HA -0.116 4.214 4.340 -0.018 0.000 0.212 133 L C 2.749 179.258 176.870 -0.601 0.000 1.105 133 L CA 1.010 55.280 54.840 -0.950 0.000 0.775 133 L CB -1.511 39.634 42.059 -1.524 0.000 0.913 133 L HN 0.359 nan 8.230 nan 0.000 0.440 134 G N 0.010 108.563 108.800 -0.411 0.000 2.418 134 G HA2 -0.251 3.698 3.960 -0.018 0.000 0.217 134 G HA3 -0.251 3.698 3.960 -0.018 0.000 0.217 134 G C 1.479 176.331 174.900 -0.081 0.000 1.158 134 G CA 0.504 45.536 45.100 -0.114 0.000 0.771 134 G HN 0.270 nan 8.290 nan 0.000 0.545 135 F N 0.033 119.914 119.950 -0.115 0.000 2.102 135 F HA -0.026 4.491 4.527 -0.017 0.000 0.298 135 F C 2.548 178.325 175.800 -0.038 0.000 1.105 135 F CA -0.035 57.938 58.000 -0.045 0.000 1.239 135 F CB -0.157 38.822 39.000 -0.036 0.000 0.991 135 F HN 0.023 nan 8.300 nan 0.000 0.474 136 I N 0.344 120.828 120.570 -0.144 0.000 2.315 136 I HA -0.222 3.938 4.170 -0.018 0.000 0.248 136 I C 2.396 178.483 176.117 -0.050 0.000 1.117 136 I CA 1.535 62.692 61.300 -0.240 0.000 1.404 136 I CB -1.318 36.304 38.000 -0.630 0.000 1.071 136 I HN 0.037 nan 8.210 nan 0.000 0.419 137 T N 0.371 114.897 114.554 -0.048 0.000 2.833 137 T HA -0.182 4.157 4.350 -0.018 0.000 0.269 137 T C 1.918 176.654 174.700 0.060 0.000 1.054 137 T CA 1.150 63.263 62.100 0.021 0.000 1.135 137 T CB -0.109 68.811 68.868 0.086 0.000 0.869 137 T HN 0.343 nan 8.240 nan 0.000 0.466 138 K N 0.130 120.589 120.400 0.098 0.000 2.097 138 K HA -0.035 4.274 4.320 -0.018 0.000 0.206 138 K C 1.918 178.520 176.600 0.003 0.000 1.049 138 K CA 1.201 57.515 56.287 0.046 0.000 0.933 138 K CB -0.285 32.243 32.500 0.047 0.000 0.717 138 K HN 0.311 nan 8.250 nan 0.000 0.442 139 F N 1.318 121.243 119.950 -0.041 0.000 2.146 139 F HA -0.102 4.413 4.527 -0.021 0.000 0.298 139 F C 2.103 177.878 175.800 -0.041 0.000 1.096 139 F CA 1.012 58.986 58.000 -0.044 0.000 1.275 139 F CB -0.420 38.535 39.000 -0.076 0.000 1.008 139 F HN -0.104 nan 8.300 nan 0.000 0.480 140 L N -0.187 121.113 121.223 0.129 0.000 2.042 140 L HA -0.272 4.057 4.340 -0.018 0.000 0.210 140 L C 2.269 179.159 176.870 0.032 0.000 1.076 140 L CA 1.623 56.493 54.840 0.050 0.000 0.749 140 L CB -0.699 41.359 42.059 -0.001 0.000 0.893 140 L HN 0.083 nan 8.230 nan 0.000 0.432 141 K N 0.387 120.798 120.400 0.019 0.000 2.217 141 K HA -0.128 4.182 4.320 -0.018 0.000 0.202 141 K C 1.915 178.511 176.600 -0.007 0.000 1.051 141 K CA 0.971 57.259 56.287 0.002 0.000 0.952 141 K CB 0.040 32.538 32.500 -0.004 0.000 0.736 141 K HN 0.378 nan 8.250 nan 0.000 0.453 142 K N 0.050 120.440 120.400 -0.017 0.000 2.444 142 K HA 0.012 4.322 4.320 -0.018 0.000 0.193 142 K C 0.212 176.812 176.600 -0.001 0.000 1.024 142 K CA 0.316 56.586 56.287 -0.028 0.000 1.077 142 K CB 0.122 32.576 32.500 -0.076 0.000 0.833 142 K HN -0.124 nan 8.250 nan 0.000 0.517 143 N N 1.550 120.264 118.700 0.024 0.000 2.479 143 N HA 0.041 4.770 4.740 -0.018 0.000 0.261 143 N C 0.021 175.554 175.510 0.038 0.000 0.979 143 N CA -0.411 52.669 53.050 0.050 0.000 0.930 143 N CB 1.967 40.511 38.487 0.094 0.000 1.172 143 N HN 0.179 nan 8.380 nan 0.000 0.499 144 S N 1.008 116.727 115.700 0.033 0.000 2.561 144 S HA -0.093 4.366 4.470 -0.018 0.000 0.225 144 S C 1.578 176.182 174.600 0.007 0.000 0.977 144 S CA 0.694 58.903 58.200 0.015 0.000 0.926 144 S CB -0.311 62.898 63.200 0.015 0.000 0.769 144 S HN 0.529 nan 8.310 nan 0.000 0.533 145 S N 0.775 116.496 115.700 0.035 0.000 2.461 145 S HA 0.370 4.829 4.470 -0.018 0.000 0.228 145 S C 1.793 176.267 174.600 -0.210 0.000 1.005 145 S CA 0.771 58.984 58.200 0.023 0.000 0.942 145 S CB -0.680 62.658 63.200 0.229 0.000 0.776 145 S HN 1.357 nan 8.310 nan 0.000 0.514 146 G N -0.034 108.649 108.800 -0.195 0.000 2.213 146 G HA2 -0.175 3.774 3.960 -0.018 0.000 0.226 146 G HA3 -0.175 3.774 3.960 -0.018 0.000 0.226 146 G C -0.010 174.691 174.900 -0.332 0.000 0.992 146 G CA -0.048 44.852 45.100 -0.332 0.000 0.632 146 G HN 0.513 nan 8.290 nan 0.000 0.511 147 F N -0.166 119.858 119.950 0.124 0.000 2.411 147 F HA 0.679 5.200 4.527 -0.011 0.000 0.324 147 F C 1.792 177.664 175.800 0.121 0.000 1.086 147 F CA -0.907 57.186 58.000 0.154 0.000 1.028 147 F CB 0.929 39.983 39.000 0.091 0.000 1.284 147 F HN -0.100 nan 8.300 nan 0.000 0.501 148 L N 0.482 121.882 121.223 0.295 0.000 2.131 148 L HA 0.056 4.386 4.340 -0.018 0.000 0.206 148 L C -0.267 176.700 176.870 0.162 0.000 1.087 148 L CA 0.756 55.654 54.840 0.097 0.000 0.767 148 L CB -0.050 41.958 42.059 -0.085 0.000 0.917 148 L HN 0.257 nan 8.230 nan 0.000 0.441 149 V N -0.645 119.360 119.914 0.153 0.000 2.623 149 V HA 0.704 4.814 4.120 -0.018 0.000 0.304 149 V C 0.291 176.465 176.094 0.134 0.000 1.054 149 V CA -0.407 61.975 62.300 0.138 0.000 0.882 149 V CB 1.010 32.868 31.823 0.058 0.000 1.002 149 V HN 0.458 nan 8.190 nan 0.000 0.424 150 G N 4.767 113.652 108.800 0.142 0.000 2.645 150 G HA2 -0.176 3.774 3.960 -0.018 0.000 0.239 150 G HA3 -0.176 3.774 3.960 -0.018 0.000 0.239 150 G C 0.006 175.012 174.900 0.177 0.000 1.331 150 G CA 0.415 45.589 45.100 0.123 0.000 0.890 150 G HN 1.162 nan 8.290 nan 0.000 0.572 151 D N -0.140 120.343 120.400 0.138 0.000 2.402 151 D HA 0.312 4.941 4.640 -0.018 0.000 0.216 151 D C 0.580 176.966 176.300 0.143 0.000 1.128 151 D CA 0.542 54.666 54.000 0.207 0.000 0.833 151 D CB 0.440 41.323 40.800 0.139 0.000 0.971 151 D HN 0.714 nan 8.370 nan 0.000 0.503 152 K N 0.185 120.499 120.400 -0.143 0.000 2.508 152 K HA 0.374 4.683 4.320 -0.018 0.000 0.260 152 K C -0.874 175.126 176.600 -0.999 0.000 0.949 152 K CA -0.999 54.984 56.287 -0.507 0.000 0.834 152 K CB 2.562 34.969 32.500 -0.155 0.000 1.365 152 K HN 0.003 nan 8.250 nan 0.000 0.437 153 I N 2.914 122.701 120.570 -1.305 0.000 2.880 153 I HA -0.076 4.084 4.170 -0.018 0.000 0.296 153 I C -0.198 175.763 176.117 -0.260 0.000 1.220 153 I CA 1.007 61.798 61.300 -0.849 0.000 1.435 153 I CB 0.525 38.243 38.000 -0.469 0.000 1.339 153 I HN 0.806 nan 8.210 nan 0.000 0.583 154 S N 6.911 122.527 115.700 -0.140 0.000 2.667 154 S HA 0.334 4.793 4.470 -0.018 0.000 0.292 154 S C 0.636 175.243 174.600 0.012 0.000 1.126 154 S CA -0.845 57.360 58.200 0.009 0.000 0.881 154 S CB 1.105 64.265 63.200 -0.067 0.000 1.132 154 S HN 0.854 nan 8.310 nan 0.000 0.492 155 W N 0.508 121.796 121.300 -0.020 0.000 2.392 155 W HA 0.015 4.658 4.660 -0.029 0.000 0.279 155 W C 1.312 177.794 176.519 -0.061 0.000 1.225 155 W CA 0.909 58.218 57.345 -0.060 0.000 1.233 155 W CB -1.225 28.203 29.460 -0.054 0.000 1.122 155 W HN 0.469 nan 8.180 nan 0.000 0.561 156 V N 2.501 122.015 119.914 -0.666 0.000 2.548 156 V HA -0.221 3.888 4.120 -0.018 0.000 0.249 156 V C 2.198 178.156 176.094 -0.228 0.000 1.055 156 V CA 2.432 64.364 62.300 -0.614 0.000 1.065 156 V CB -0.489 30.852 31.823 -0.804 0.000 0.681 156 V HN -0.074 nan 8.190 nan 0.000 0.462 157 D N 0.119 120.469 120.400 -0.083 0.000 2.123 157 D HA -0.188 4.441 4.640 -0.018 0.000 0.196 157 D C 2.111 178.464 176.300 0.089 0.000 0.992 157 D CA 1.717 55.809 54.000 0.153 0.000 0.833 157 D CB -0.124 40.797 40.800 0.202 0.000 0.954 157 D HN 0.422 nan 8.370 nan 0.000 0.455 158 L N 0.162 121.391 121.223 0.010 0.000 2.046 158 L HA -0.168 4.161 4.340 -0.018 0.000 0.208 158 L C 2.542 179.415 176.870 0.005 0.000 1.077 158 L CA 0.482 55.327 54.840 0.008 0.000 0.747 158 L CB -0.362 41.698 42.059 0.001 0.000 0.896 158 L HN 0.063 nan 8.230 nan 0.000 0.432 159 L N -0.553 120.643 121.223 -0.045 0.000 2.027 159 L HA -0.139 4.190 4.340 -0.018 0.000 0.206 159 L C 2.352 179.084 176.870 -0.230 0.000 1.074 159 L CA 1.620 56.366 54.840 -0.156 0.000 0.745 159 L CB -0.330 41.585 42.059 -0.240 0.000 0.898 159 L HN -0.097 nan 8.230 nan 0.000 0.433 160 V N -0.077 119.735 119.914 -0.169 0.000 2.358 160 V HA -0.237 3.872 4.120 -0.018 0.000 0.246 160 V C 2.756 178.935 176.094 0.142 0.000 1.047 160 V CA 1.534 63.817 62.300 -0.028 0.000 1.035 160 V CB -1.258 30.558 31.823 -0.012 0.000 0.658 160 V HN 0.584 nan 8.190 nan 0.000 0.452 161 A N -0.001 122.920 122.820 0.169 0.000 1.902 161 A HA -0.256 4.053 4.320 -0.018 0.000 0.217 161 A C 2.184 179.838 177.584 0.116 0.000 1.181 161 A CA 2.049 54.184 52.037 0.163 0.000 0.623 161 A CB -0.509 18.538 19.000 0.077 0.000 0.818 161 A HN 0.561 nan 8.150 nan 0.000 0.443 162 E N -0.477 119.781 120.200 0.097 0.000 2.085 162 E HA -0.254 4.085 4.350 -0.018 0.000 0.194 162 E C 1.799 178.481 176.600 0.137 0.000 0.994 162 E CA 1.964 58.426 56.400 0.103 0.000 0.801 162 E CB -0.429 29.332 29.700 0.102 0.000 0.743 162 E HN 0.779 nan 8.360 nan 0.000 0.453 163 H N -0.742 118.379 119.070 0.085 0.000 2.326 163 H HA -0.024 4.521 4.556 -0.017 0.000 0.301 163 H C 1.926 177.299 175.328 0.075 0.000 1.081 163 H CA 1.972 58.105 56.048 0.141 0.000 1.334 163 H CB -0.290 29.657 29.762 0.308 0.000 1.385 163 H HN 0.086 nan 8.280 nan 0.000 0.504 164 V N 0.879 120.865 119.914 0.120 0.000 2.287 164 V HA -0.302 3.808 4.120 -0.018 0.000 0.248 164 V C 2.754 178.819 176.094 -0.048 0.000 1.053 164 V CA 1.802 64.142 62.300 0.067 0.000 1.027 164 V CB -1.365 30.604 31.823 0.243 0.000 0.646 164 V HN 0.705 nan 8.190 nan 0.000 0.447 165 A N -0.003 122.821 122.820 0.008 0.000 1.892 165 A HA -0.344 3.965 4.320 -0.018 0.000 0.218 165 A C 2.087 179.637 177.584 -0.058 0.000 1.188 165 A CA 2.409 54.443 52.037 -0.007 0.000 0.631 165 A CB -0.804 18.208 19.000 0.020 0.000 0.822 165 A HN 0.594 nan 8.150 nan 0.000 0.447 166 D N -0.889 119.461 120.400 -0.084 0.000 2.092 166 D HA -0.164 4.465 4.640 -0.018 0.000 0.193 166 D C 1.989 178.185 176.300 -0.174 0.000 0.994 166 D CA 1.673 55.617 54.000 -0.093 0.000 0.828 166 D CB -0.211 40.554 40.800 -0.058 0.000 0.963 166 D HN 0.243 nan 8.370 nan 0.000 0.450 167 M N 0.065 119.417 119.600 -0.412 0.000 2.159 167 M HA -0.084 4.385 4.480 -0.018 0.000 0.263 167 M C 2.215 178.295 176.300 -0.367 0.000 1.063 167 M CA 1.196 56.154 55.300 -0.569 0.000 1.110 167 M CB -1.323 30.450 32.600 -1.378 0.000 1.374 167 M HN 0.029 nan 8.290 nan 0.000 0.411 168 T N 0.664 115.067 114.554 -0.252 0.000 2.951 168 T HA -0.046 4.293 4.350 -0.018 0.000 0.268 168 T C 1.656 176.355 174.700 -0.001 0.000 1.073 168 T CA 0.862 62.949 62.100 -0.021 0.000 1.134 168 T CB -0.185 68.720 68.868 0.063 0.000 0.884 168 T HN 0.292 nan 8.240 nan 0.000 0.479 169 N N 1.374 120.059 118.700 -0.025 0.000 2.166 169 N HA -0.014 4.715 4.740 -0.018 0.000 0.186 169 N C 1.978 177.499 175.510 0.019 0.000 1.019 169 N CA 0.990 54.040 53.050 0.001 0.000 0.856 169 N CB -0.095 38.390 38.487 -0.004 0.000 0.993 169 N HN 0.447 nan 8.380 nan 0.000 0.426 170 R N -0.439 120.074 120.500 0.022 0.000 2.112 170 R HA 0.187 4.516 4.340 -0.018 0.000 0.216 170 R C -0.011 176.342 176.300 0.089 0.000 1.080 170 R CA 0.519 56.666 56.100 0.078 0.000 0.996 170 R CB 0.574 30.968 30.300 0.157 0.000 0.902 170 R HN -0.079 nan 8.270 nan 0.000 0.449 171 V N 2.297 122.241 119.914 0.051 0.000 2.454 171 V HA 0.176 4.285 4.120 -0.018 0.000 0.267 171 V C -2.108 174.039 176.094 0.089 0.000 0.993 171 V CA -1.260 61.078 62.300 0.062 0.000 0.836 171 V CB 1.765 33.601 31.823 0.020 0.000 1.055 171 V HN -0.037 nan 8.190 nan 0.000 0.452 172 P HA -0.203 nan 4.420 nan 0.000 0.217 172 P C 1.513 178.874 177.300 0.101 0.000 1.148 172 P CA 1.220 64.368 63.100 0.080 0.000 0.828 172 P CB 0.272 32.006 31.700 0.056 0.000 0.783 173 E N -1.267 118.990 120.200 0.095 0.000 2.472 173 E HA -0.214 4.125 4.350 -0.018 0.000 0.200 173 E C 1.618 178.294 176.600 0.127 0.000 1.046 173 E CA 0.528 56.981 56.400 0.089 0.000 0.871 173 E CB -1.233 28.504 29.700 0.062 0.000 0.806 173 E HN 0.299 nan 8.360 nan 0.000 0.533 174 Y N 1.478 121.797 120.300 0.032 0.000 2.139 174 Y HA -0.227 4.312 4.550 -0.019 0.000 0.282 174 Y C 1.983 177.943 175.900 0.100 0.000 1.179 174 Y CA 1.801 59.923 58.100 0.036 0.000 1.161 174 Y CB -0.140 38.319 38.460 -0.000 0.000 0.970 174 Y HN 0.083 nan 8.280 nan 0.000 0.511 175 I N 0.703 121.380 120.570 0.177 0.000 3.684 175 I HA -0.020 4.140 4.170 -0.018 0.000 0.304 175 I C 0.270 176.476 176.117 0.149 0.000 1.278 175 I CA 0.320 61.715 61.300 0.159 0.000 1.272 175 I CB -0.537 37.573 38.000 0.184 0.000 1.029 175 I HN 0.120 nan 8.210 nan 0.000 0.458 176 E N 0.154 120.411 120.200 0.095 0.000 2.344 176 E HA 0.375 4.714 4.350 -0.018 0.000 0.270 176 E C 1.186 177.735 176.600 -0.084 0.000 1.021 176 E CA 0.621 57.028 56.400 0.011 0.000 0.887 176 E CB 0.268 29.969 29.700 0.003 0.000 0.997 176 E HN 0.354 nan 8.360 nan 0.000 0.429 177 G N 2.999 111.643 108.800 -0.261 0.000 2.194 177 G HA2 -0.284 3.665 3.960 -0.018 0.000 0.236 177 G HA3 -0.284 3.665 3.960 -0.018 0.000 0.236 177 G C 0.127 174.378 174.900 -1.081 0.000 0.987 177 G CA -0.334 44.355 45.100 -0.685 0.000 0.635 177 G HN 0.502 nan 8.290 nan 0.000 0.520 178 F N 1.019 120.918 119.950 -0.084 0.000 2.566 178 F HA 0.352 4.869 4.527 -0.017 0.000 0.347 178 F C -1.052 174.716 175.800 -0.053 0.000 1.515 178 F CA -1.149 56.798 58.000 -0.089 0.000 1.103 178 F CB 1.532 40.451 39.000 -0.136 0.000 1.385 178 F HN -0.054 nan 8.300 nan 0.000 0.560 179 P HA -0.152 nan 4.420 nan 0.000 0.217 179 P C 0.986 178.315 177.300 0.049 0.000 1.150 179 P CA 1.519 64.637 63.100 0.029 0.000 0.832 179 P CB 0.482 32.175 31.700 -0.012 0.000 0.787 180 E N -0.089 120.141 120.200 0.050 0.000 2.106 180 E HA -0.096 4.244 4.350 -0.018 0.000 0.192 180 E C 2.183 178.826 176.600 0.073 0.000 0.984 180 E CA 0.791 57.219 56.400 0.047 0.000 0.806 180 E CB -1.240 28.479 29.700 0.032 0.000 0.750 180 E HN 0.024 nan 8.360 nan 0.000 0.458 181 V N 1.197 121.161 119.914 0.082 0.000 2.295 181 V HA -0.303 3.807 4.120 -0.018 0.000 0.246 181 V C 2.321 178.495 176.094 0.133 0.000 1.049 181 V CA 1.977 64.321 62.300 0.073 0.000 1.024 181 V CB -0.447 31.390 31.823 0.022 0.000 0.648 181 V HN 0.223 nan 8.190 nan 0.000 0.447 182 K N 0.126 120.600 120.400 0.124 0.000 2.032 182 K HA -0.214 4.095 4.320 -0.018 0.000 0.209 182 K C 2.208 178.861 176.600 0.087 0.000 1.048 182 K CA 1.673 58.027 56.287 0.111 0.000 0.927 182 K CB -0.367 32.189 32.500 0.092 0.000 0.712 182 K HN 0.436 nan 8.250 nan 0.000 0.441 183 A N 1.031 123.894 122.820 0.071 0.000 1.940 183 A HA -0.232 4.077 4.320 -0.018 0.000 0.219 183 A C 2.138 179.745 177.584 0.038 0.000 1.176 183 A CA 1.734 53.795 52.037 0.039 0.000 0.631 183 A CB -0.915 18.099 19.000 0.024 0.000 0.814 183 A HN 0.566 nan 8.150 nan 0.000 0.446 184 H N -0.872 118.188 119.070 -0.018 0.000 2.357 184 H HA -0.084 4.460 4.556 -0.019 0.000 0.301 184 H C 1.994 177.323 175.328 0.001 0.000 1.082 184 H CA 1.796 57.828 56.048 -0.027 0.000 1.342 184 H CB -0.267 29.485 29.762 -0.018 0.000 1.389 184 H HN 0.429 nan 8.280 nan 0.000 0.511 185 M N 1.006 120.667 119.600 0.101 0.000 2.065 185 M HA -0.183 4.287 4.480 -0.018 0.000 0.259 185 M C 1.832 178.117 176.300 -0.024 0.000 1.069 185 M CA 1.865 57.199 55.300 0.056 0.000 1.110 185 M CB -0.343 32.326 32.600 0.116 0.000 1.328 185 M HN 0.351 nan 8.290 nan 0.000 0.405 186 E N -0.430 119.764 120.200 -0.009 0.000 2.077 186 E HA -0.254 4.085 4.350 -0.018 0.000 0.193 186 E C 2.034 178.602 176.600 -0.053 0.000 0.989 186 E CA 1.445 57.833 56.400 -0.019 0.000 0.800 186 E CB -0.214 29.483 29.700 -0.006 0.000 0.746 186 E HN 0.374 nan 8.360 nan 0.000 0.452 187 R N 0.940 121.383 120.500 -0.095 0.000 2.091 187 R HA -0.141 4.188 4.340 -0.018 0.000 0.238 187 R C 1.981 178.218 176.300 -0.105 0.000 1.136 187 R CA 1.371 57.399 56.100 -0.121 0.000 0.959 187 R CB -0.301 29.879 30.300 -0.200 0.000 0.856 187 R HN 0.126 nan 8.270 nan 0.000 0.437 188 I N 0.729 121.200 120.570 -0.164 0.000 2.286 188 I HA -0.146 4.013 4.170 -0.018 0.000 0.245 188 I C 1.937 178.027 176.117 -0.045 0.000 1.104 188 I CA 1.329 62.563 61.300 -0.109 0.000 1.397 188 I CB -1.232 36.649 38.000 -0.199 0.000 1.072 188 I HN 0.317 nan 8.210 nan 0.000 0.417 189 Q N 0.324 120.101 119.800 -0.038 0.000 2.436 189 Q HA -0.119 4.210 4.340 -0.018 0.000 0.209 189 Q C 1.617 177.618 176.000 0.001 0.000 0.965 189 Q CA 0.722 56.524 55.803 -0.003 0.000 0.910 189 Q CB 0.076 28.817 28.738 0.005 0.000 0.980 189 Q HN 0.561 nan 8.270 nan 0.000 0.491 190 Q N -0.121 119.674 119.800 -0.008 0.000 2.356 190 Q HA 0.090 4.419 4.340 -0.018 0.000 0.205 190 Q C 0.224 176.228 176.000 0.006 0.000 0.901 190 Q CA 0.222 56.024 55.803 -0.001 0.000 0.938 190 Q CB 0.422 29.155 28.738 -0.008 0.000 1.081 190 Q HN 0.171 nan 8.270 nan 0.000 0.517 191 T N 3.496 118.054 114.554 0.007 0.000 2.831 191 T HA 0.004 4.343 4.350 -0.018 0.000 0.291 191 T C -1.617 173.093 174.700 0.016 0.000 0.981 191 T CA -0.815 61.294 62.100 0.015 0.000 1.174 191 T CB 0.776 69.648 68.868 0.008 0.000 0.929 191 T HN 0.044 nan 8.240 nan 0.000 0.532 192 P HA -0.170 nan 4.420 nan 0.000 0.216 192 P C 1.581 178.901 177.300 0.033 0.000 1.157 192 P CA 1.306 64.421 63.100 0.024 0.000 0.880 192 P CB 0.164 31.879 31.700 0.024 0.000 0.791 193 R N -1.332 119.182 120.500 0.023 0.000 2.148 193 R HA -0.015 4.314 4.340 -0.018 0.000 0.223 193 R C 2.134 178.482 176.300 0.079 0.000 1.088 193 R CA 0.907 57.029 56.100 0.036 0.000 0.985 193 R CB -0.676 29.620 30.300 -0.006 0.000 0.880 193 R HN 0.227 nan 8.270 nan 0.000 0.451 194 I N 1.258 121.860 120.570 0.053 0.000 2.233 194 I HA -0.205 3.954 4.170 -0.018 0.000 0.243 194 I C 2.409 178.606 176.117 0.133 0.000 1.093 194 I CA 1.198 62.564 61.300 0.109 0.000 1.380 194 I CB -0.940 37.086 38.000 0.043 0.000 1.067 194 I HN 0.113 nan 8.210 nan 0.000 0.413 195 K N 1.327 121.768 120.400 0.069 0.000 2.034 195 K HA -0.267 4.043 4.320 -0.018 0.000 0.214 195 K C 2.259 178.888 176.600 0.048 0.000 1.051 195 K CA 1.931 58.244 56.287 0.044 0.000 0.931 195 K CB -0.067 32.448 32.500 0.025 0.000 0.715 195 K HN 0.101 nan 8.250 nan 0.000 0.446 196 K N 0.129 120.574 120.400 0.074 0.000 2.026 196 K HA -0.208 4.102 4.320 -0.018 0.000 0.208 196 K C 2.085 178.752 176.600 0.112 0.000 1.048 196 K CA 1.669 58.001 56.287 0.076 0.000 0.929 196 K CB -0.420 32.133 32.500 0.087 0.000 0.713 196 K HN 0.477 nan 8.250 nan 0.000 0.439 197 W N 1.541 122.840 121.300 -0.002 0.000 2.318 197 W HA -0.252 4.400 4.660 -0.013 0.000 0.313 197 W C 1.519 178.041 176.519 0.006 0.000 1.221 197 W CA 1.310 58.660 57.345 0.008 0.000 1.266 197 W CB -0.233 29.235 29.460 0.013 0.000 1.150 197 W HN 0.074 nan 8.180 nan 0.000 0.496 198 I N 0.830 121.302 120.570 -0.165 0.000 2.315 198 I HA -0.283 3.876 4.170 -0.018 0.000 0.248 198 I C 2.295 178.244 176.117 -0.281 0.000 1.117 198 I CA 1.545 62.674 61.300 -0.285 0.000 1.404 198 I CB -0.547 37.408 38.000 -0.075 0.000 1.071 198 I HN -0.003 nan 8.210 nan 0.000 0.419 199 E N 0.099 120.198 120.200 -0.168 0.000 2.153 199 E HA -0.201 4.138 4.350 -0.018 0.000 0.194 199 E C 1.993 178.486 176.600 -0.179 0.000 0.988 199 E CA 1.939 58.260 56.400 -0.132 0.000 0.811 199 E CB -0.001 29.661 29.700 -0.064 0.000 0.746 199 E HN 0.577 nan 8.360 nan 0.000 0.466 200 T N -1.040 113.371 114.554 -0.238 0.000 3.014 200 T HA 0.050 4.390 4.350 -0.018 0.000 0.250 200 T C 1.064 175.531 174.700 -0.389 0.000 1.060 200 T CA -0.541 61.427 62.100 -0.219 0.000 1.040 200 T CB -0.005 68.814 68.868 -0.082 0.000 0.971 200 T HN -0.007 nan 8.240 nan 0.000 0.497 201 R N 2.218 122.230 120.500 -0.812 0.000 2.784 201 R HA 0.236 4.566 4.340 -0.018 0.000 0.266 201 R C -2.741 173.296 176.300 -0.438 0.000 1.044 201 R CA -1.068 54.430 56.100 -1.004 0.000 1.151 201 R CB -1.104 28.237 30.300 -1.598 0.000 1.037 201 R HN 0.046 nan 8.270 nan 0.000 0.478 202 P HA -0.014 nan 4.420 nan 0.000 0.265 202 P C -0.686 176.525 177.300 -0.149 0.000 1.193 202 P CA 0.237 63.251 63.100 -0.143 0.000 0.765 202 P CB 0.401 32.060 31.700 -0.067 0.000 0.823 203 E N 1.684 121.816 120.200 -0.113 0.000 2.324 203 E HA 0.223 4.563 4.350 -0.018 0.000 0.271 203 E C -0.301 176.253 176.600 -0.076 0.000 1.028 203 E CA 0.262 56.607 56.400 -0.092 0.000 0.890 203 E CB 0.417 30.076 29.700 -0.068 0.000 1.004 203 E HN 0.493 nan 8.360 nan 0.000 0.431 204 T N 0.915 115.417 114.554 -0.086 0.000 2.900 204 T HA 0.363 4.702 4.350 -0.018 0.000 0.303 204 T C -1.911 172.759 174.700 -0.051 0.000 1.142 204 T CA -1.303 60.740 62.100 -0.095 0.000 1.007 204 T CB 1.655 70.388 68.868 -0.225 0.000 1.156 204 T HN 0.226 nan 8.240 nan 0.000 0.490 205 P HA 0.160 nan 4.420 nan 0.000 0.225 205 P C 0.182 177.593 177.300 0.184 0.000 1.156 205 P CA 0.438 63.598 63.100 0.099 0.000 0.787 205 P CB -0.090 31.690 31.700 0.134 0.000 0.802 206 F N 0.000 119.968 119.950 0.030 0.000 2.286 206 F HA 0.000 4.516 4.527 -0.019 0.000 0.279 206 F CA 0.000 58.035 58.000 0.057 0.000 1.383 206 F CB 0.000 39.028 39.000 0.047 0.000 1.145 206 F HN 0.000 nan 8.300 nan 0.000 0.574