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 3bpb_1_A DATA FIRST_RESID 1 DATA SEQUENCE MFKHIIARTP ARSLVDGLTS SHLGKPDYAK ALEQHNAYIR ALQTCDVDIT DATA SEQUENCE LLPPDERFPD SVFVEDPVLC TSRCAIITRP GAESRRGETE IIEETVQRFY DATA SEQUENCE PGKVERIEAP GTVEAGDIMM VGDHFYIGES ARTNAEGARQ MIAILEKHGL DATA SEQUENCE SGSVVRLEKV LGLKTGLAYL EHNNLLAAGE FVSKPEFQDF NIIEIPEEES DATA SEQUENCE YAANCIWVNE RVIMPAGYPR TREKIARLGY RVIEVDTSEY RKIDGGVSCM DATA SEQUENCE SLRF 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 0.000 176.304 176.300 0.006 0.000 1.140 1 M CA 0.000 55.296 55.300 -0.006 0.000 0.988 1 M CB 0.000 32.626 32.600 0.044 0.000 1.302 2 F N 1.184 121.171 119.950 0.061 0.000 2.399 2 F HA 0.588 5.126 4.527 0.019 0.000 0.334 2 F C 1.241 176.934 175.800 -0.178 0.000 1.097 2 F CA -0.309 57.658 58.000 -0.055 0.000 1.076 2 F CB 1.323 40.273 39.000 -0.084 0.000 1.162 2 F HN 0.811 nan 8.300 nan 0.000 0.495 3 K N 1.679 122.018 120.400 -0.102 0.000 2.412 3 K HA 0.220 4.552 4.320 0.019 0.000 0.202 3 K C -0.122 176.090 176.600 -0.647 0.000 1.102 3 K CA 0.493 56.552 56.287 -0.381 0.000 1.027 3 K CB 0.078 32.285 32.500 -0.488 0.000 0.931 3 K HN 0.663 nan 8.250 nan 0.000 0.557 4 H N -1.554 117.273 119.070 -0.406 0.000 2.961 4 H HA 0.665 5.232 4.556 0.019 0.000 0.371 4 H C -1.523 173.263 175.328 -0.903 0.000 1.190 4 H CA -1.681 53.954 56.048 -0.689 0.000 1.138 4 H CB 1.657 30.787 29.762 -1.054 0.000 1.816 4 H HN 0.101 nan 8.280 nan 0.000 0.551 5 I N 1.848 122.143 120.570 -0.458 0.000 2.730 5 I HA 0.369 4.551 4.170 0.019 0.000 0.298 5 I C -0.614 175.360 176.117 -0.239 0.000 1.089 5 I CA -0.287 60.782 61.300 -0.384 0.000 1.041 5 I CB 2.101 39.943 38.000 -0.264 0.000 1.235 5 I HN 0.396 nan 8.210 nan 0.000 0.423 6 I N 4.729 125.220 120.570 -0.131 0.000 2.533 6 I HA 0.795 4.977 4.170 0.019 0.000 0.290 6 I C -0.644 175.498 176.117 0.040 0.000 1.056 6 I CA -0.518 60.778 61.300 -0.007 0.000 1.057 6 I CB 1.862 39.904 38.000 0.070 0.000 1.240 6 I HN 0.632 nan 8.210 nan 0.000 0.423 7 A N 6.106 128.971 122.820 0.076 0.000 2.566 7 A HA 0.884 5.215 4.320 0.019 0.000 0.292 7 A C -1.219 176.460 177.584 0.158 0.000 1.112 7 A CA -0.726 51.400 52.037 0.148 0.000 0.707 7 A CB 2.500 21.606 19.000 0.176 0.000 1.302 7 A HN 0.751 nan 8.150 nan 0.000 0.409 8 R N 0.466 121.068 120.500 0.170 0.000 2.628 8 R HA 0.563 4.915 4.340 0.019 0.000 0.288 8 R C -1.071 175.203 176.300 -0.043 0.000 0.980 8 R CA -0.271 55.873 56.100 0.073 0.000 0.891 8 R CB 1.735 32.050 30.300 0.025 0.000 1.188 8 R HN 0.735 nan 8.270 nan 0.000 0.450 9 T N 6.191 120.697 114.554 -0.080 0.000 2.916 9 T HA 0.143 4.504 4.350 0.019 0.000 0.303 9 T C -2.290 172.260 174.700 -0.250 0.000 1.025 9 T CA -0.606 61.339 62.100 -0.258 0.000 1.142 9 T CB 0.817 69.643 68.868 -0.069 0.000 0.947 9 T HN 0.460 nan 8.240 nan 0.000 0.544 10 P HA 0.195 nan 4.420 nan 0.000 0.263 10 P C -0.556 176.796 177.300 0.086 0.000 1.195 10 P CA -0.330 62.681 63.100 -0.147 0.000 0.762 10 P CB 0.338 31.943 31.700 -0.159 0.000 0.799 11 A N 4.947 127.822 122.820 0.092 0.000 2.366 11 A HA 0.146 4.478 4.320 0.019 0.000 0.249 11 A C 1.670 179.363 177.584 0.181 0.000 1.084 11 A CA -0.339 51.773 52.037 0.125 0.000 0.794 11 A CB 0.122 19.160 19.000 0.063 0.000 1.034 11 A HN 0.509 nan 8.150 nan 0.000 0.491 12 R N 0.532 120.985 120.500 -0.079 0.000 2.092 12 R HA -0.099 4.252 4.340 0.019 0.000 0.231 12 R C 1.912 178.118 176.300 -0.156 0.000 1.119 12 R CA 1.586 57.410 56.100 -0.460 0.000 0.970 12 R CB -0.256 29.658 30.300 -0.642 0.000 0.864 12 R HN 0.886 nan 8.270 nan 0.000 0.440 13 S N 0.957 116.607 115.700 -0.084 0.000 2.723 13 S HA -0.074 4.408 4.470 0.019 0.000 0.231 13 S C 1.636 176.233 174.600 -0.005 0.000 0.967 13 S CA 0.270 58.441 58.200 -0.048 0.000 0.958 13 S CB -0.187 62.986 63.200 -0.045 0.000 0.778 13 S HN 0.173 nan 8.310 nan 0.000 0.537 14 L N 2.356 123.597 121.223 0.030 0.000 2.191 14 L HA -0.049 4.303 4.340 0.019 0.000 0.212 14 L C 2.403 179.283 176.870 0.017 0.000 1.103 14 L CA 1.378 56.238 54.840 0.034 0.000 0.769 14 L CB -0.608 41.489 42.059 0.062 0.000 0.908 14 L HN 0.410 nan 8.230 nan 0.000 0.438 15 V N -3.629 116.295 119.914 0.017 0.000 2.594 15 V HA -0.150 3.981 4.120 0.019 0.000 0.253 15 V C 0.824 176.921 176.094 0.005 0.000 1.069 15 V CA 1.779 64.082 62.300 0.005 0.000 1.082 15 V CB -0.965 30.858 31.823 0.001 0.000 0.680 15 V HN 0.427 nan 8.190 nan 0.000 0.469 16 D N 1.864 122.267 120.400 0.006 0.000 2.894 16 D HA 0.348 5.000 4.640 0.019 0.000 0.248 16 D C 0.877 177.195 176.300 0.030 0.000 1.291 16 D CA 0.592 54.598 54.000 0.010 0.000 0.840 16 D CB 0.633 41.430 40.800 -0.005 0.000 1.044 16 D HN 0.596 nan 8.370 nan 0.000 0.484 17 G N -0.028 108.801 108.800 0.048 0.000 2.580 17 G HA2 0.351 4.322 3.960 0.019 0.000 0.278 17 G HA3 0.351 4.322 3.960 0.019 0.000 0.278 17 G C 0.223 175.179 174.900 0.093 0.000 1.212 17 G CA -0.644 44.510 45.100 0.091 0.000 0.939 17 G HN 0.261 nan 8.290 nan 0.000 0.513 18 L N 1.546 122.843 121.223 0.124 0.000 2.387 18 L HA 0.192 4.544 4.340 0.019 0.000 0.267 18 L C 1.256 178.177 176.870 0.085 0.000 1.197 18 L CA -0.283 54.614 54.840 0.095 0.000 1.070 18 L CB -0.158 41.960 42.059 0.098 0.000 1.349 18 L HN 0.516 nan 8.230 nan 0.000 0.422 19 T N -0.116 114.477 114.554 0.064 0.000 2.810 19 T HA 0.347 4.708 4.350 0.019 0.000 0.277 19 T C 0.816 175.537 174.700 0.034 0.000 0.973 19 T CA 0.056 62.186 62.100 0.050 0.000 0.949 19 T CB 1.164 70.054 68.868 0.037 0.000 1.075 19 T HN 0.559 nan 8.240 nan 0.000 0.537 20 S N -0.006 115.709 115.700 0.025 0.000 3.088 20 S HA 0.421 4.902 4.470 0.019 0.000 0.249 20 S C -0.405 174.203 174.600 0.013 0.000 0.877 20 S CA -0.651 57.560 58.200 0.019 0.000 1.184 20 S CB -0.060 63.151 63.200 0.019 0.000 1.170 20 S HN 0.497 nan 8.310 nan 0.000 0.603 21 S N 0.308 116.015 115.700 0.011 0.000 2.607 21 S HA 0.665 5.147 4.470 0.019 0.000 0.273 21 S C -0.287 174.314 174.600 0.002 0.000 1.148 21 S CA -0.278 57.925 58.200 0.005 0.000 0.833 21 S CB 1.072 64.272 63.200 0.000 0.000 1.130 21 S HN 0.693 nan 8.310 nan 0.000 0.470 22 H N 0.805 119.874 119.070 -0.002 0.000 2.595 22 H HA 0.611 5.178 4.556 0.019 0.000 0.264 22 H C 0.563 175.886 175.328 -0.009 0.000 1.503 22 H CA -0.210 55.835 56.048 -0.004 0.000 1.142 22 H CB -0.685 29.075 29.762 -0.003 0.000 1.554 22 H HN 0.497 nan 8.280 nan 0.000 0.501 23 L N 0.545 121.761 121.223 -0.012 0.000 2.592 23 L HA 0.385 4.736 4.340 0.019 0.000 0.227 23 L C 1.499 178.357 176.870 -0.020 0.000 1.127 23 L CA 0.701 55.528 54.840 -0.021 0.000 0.884 23 L CB 0.093 42.133 42.059 -0.032 0.000 1.065 23 L HN 0.937 nan 8.230 nan 0.000 0.457 24 G N 0.549 109.341 108.800 -0.014 0.000 2.712 24 G HA2 -0.197 3.774 3.960 0.019 0.000 0.683 24 G HA3 -0.197 3.774 3.960 0.019 0.000 0.683 24 G C -0.685 174.207 174.900 -0.014 0.000 1.320 24 G CA -0.806 44.286 45.100 -0.013 0.000 0.847 24 G HN 0.037 nan 8.290 nan 0.000 0.553 25 K N 1.363 121.756 120.400 -0.013 0.000 2.144 25 K HA 0.517 4.848 4.320 0.019 0.000 0.270 25 K C -1.752 174.833 176.600 -0.026 0.000 1.005 25 K CA -1.467 54.812 56.287 -0.014 0.000 0.932 25 K CB 1.203 33.699 32.500 -0.008 0.000 1.021 25 K HN 0.413 nan 8.250 nan 0.000 0.462 26 P HA 0.034 nan 4.420 nan 0.000 0.278 26 P C -1.151 176.122 177.300 -0.045 0.000 1.238 26 P CA -0.229 62.826 63.100 -0.074 0.000 0.794 26 P CB 0.783 32.403 31.700 -0.133 0.000 0.955 27 D N 1.522 121.891 120.400 -0.051 0.000 2.428 27 D HA 0.023 4.674 4.640 0.019 0.000 0.221 27 D C 1.065 177.366 176.300 0.002 0.000 1.123 27 D CA -0.663 53.333 54.000 -0.007 0.000 0.869 27 D CB -0.208 40.586 40.800 -0.010 0.000 1.032 27 D HN 0.274 nan 8.370 nan 0.000 0.506 28 Y N 4.409 124.669 120.300 -0.067 0.000 2.096 28 Y HA -0.384 4.176 4.550 0.017 0.000 0.276 28 Y C 2.053 177.934 175.900 -0.032 0.000 1.209 28 Y CA 2.692 60.757 58.100 -0.060 0.000 1.137 28 Y CB -0.322 38.111 38.460 -0.045 0.000 0.956 28 Y HN 0.501 nan 8.280 nan 0.000 0.506 29 A N -0.226 122.633 122.820 0.065 0.000 1.908 29 A HA -0.265 4.066 4.320 0.019 0.000 0.218 29 A C 2.319 179.858 177.584 -0.075 0.000 1.181 29 A CA 2.156 54.191 52.037 -0.004 0.000 0.627 29 A CB -0.770 18.268 19.000 0.065 0.000 0.818 29 A HN 0.579 nan 8.150 nan 0.000 0.445 30 K N -0.721 119.646 120.400 -0.056 0.000 2.076 30 K HA 0.088 4.420 4.320 0.019 0.000 0.204 30 K C 2.189 178.755 176.600 -0.057 0.000 1.051 30 K CA 0.935 57.197 56.287 -0.041 0.000 0.949 30 K CB -0.285 32.200 32.500 -0.025 0.000 0.726 30 K HN 0.340 nan 8.250 nan 0.000 0.443 31 A N 1.329 124.069 122.820 -0.134 0.000 1.902 31 A HA -0.161 4.171 4.320 0.019 0.000 0.217 31 A C 2.000 179.569 177.584 -0.024 0.000 1.181 31 A CA 1.278 53.224 52.037 -0.152 0.000 0.623 31 A CB -0.633 18.142 19.000 -0.376 0.000 0.818 31 A HN 0.372 nan 8.150 nan 0.000 0.443 32 L N -0.447 120.627 121.223 -0.249 0.000 2.191 32 L HA -0.116 4.235 4.340 0.019 0.000 0.212 32 L C 2.072 178.925 176.870 -0.028 0.000 1.103 32 L CA 1.938 56.636 54.840 -0.238 0.000 0.769 32 L CB -0.430 41.322 42.059 -0.512 0.000 0.908 32 L HN 0.342 nan 8.230 nan 0.000 0.438 33 E N -0.733 119.461 120.200 -0.010 0.000 2.122 33 E HA -0.144 4.218 4.350 0.019 0.000 0.190 33 E C 2.105 178.760 176.600 0.092 0.000 0.977 33 E CA 0.843 57.265 56.400 0.038 0.000 0.820 33 E CB -0.051 29.663 29.700 0.022 0.000 0.770 33 E HN 0.664 nan 8.360 nan 0.000 0.462 34 Q N -0.339 119.544 119.800 0.138 0.000 2.079 34 Q HA -0.179 4.172 4.340 0.019 0.000 0.200 34 Q C 2.091 178.196 176.000 0.175 0.000 0.974 34 Q CA 1.355 57.265 55.803 0.180 0.000 0.840 34 Q CB -0.314 28.595 28.738 0.285 0.000 0.898 34 Q HN 0.369 nan 8.270 nan 0.000 0.430 35 H N 1.004 120.138 119.070 0.107 0.000 2.319 35 H HA -0.161 4.406 4.556 0.018 0.000 0.299 35 H C 1.949 177.342 175.328 0.109 0.000 1.092 35 H CA 2.028 58.106 56.048 0.050 0.000 1.302 35 H CB -0.066 29.718 29.762 0.038 0.000 1.373 35 H HN 0.220 nan 8.280 nan 0.000 0.497 36 N N 0.020 118.822 118.700 0.170 0.000 2.069 36 N HA -0.164 4.588 4.740 0.019 0.000 0.191 36 N C 1.978 177.514 175.510 0.043 0.000 1.031 36 N CA 1.827 54.931 53.050 0.091 0.000 0.852 36 N CB -0.583 37.949 38.487 0.075 0.000 1.018 36 N HN 0.441 nan 8.380 nan 0.000 0.423 37 A N -0.876 121.981 122.820 0.061 0.000 1.978 37 A HA -0.171 4.161 4.320 0.019 0.000 0.220 37 A C 2.183 179.793 177.584 0.044 0.000 1.170 37 A CA 1.443 53.508 52.037 0.046 0.000 0.636 37 A CB -1.220 17.819 19.000 0.064 0.000 0.810 37 A HN 0.617 nan 8.150 nan 0.000 0.448 38 Y N 0.610 120.841 120.300 -0.116 0.000 2.114 38 Y HA -0.190 4.373 4.550 0.021 0.000 0.284 38 Y C 2.056 177.840 175.900 -0.193 0.000 1.143 38 Y CA 1.523 59.514 58.100 -0.181 0.000 1.135 38 Y CB -0.207 38.068 38.460 -0.307 0.000 0.980 38 Y HN 0.234 nan 8.280 nan 0.000 0.499 39 I N 0.716 121.156 120.570 -0.217 0.000 2.226 39 I HA -0.288 3.893 4.170 0.019 0.000 0.245 39 I C 2.357 178.355 176.117 -0.197 0.000 1.100 39 I CA 1.565 62.703 61.300 -0.270 0.000 1.374 39 I CB -1.238 36.680 38.000 -0.137 0.000 1.057 39 I HN 0.311 nan 8.210 nan 0.000 0.413 40 R N 0.684 121.115 120.500 -0.115 0.000 2.152 40 R HA -0.106 4.245 4.340 0.019 0.000 0.232 40 R C 2.319 178.551 176.300 -0.113 0.000 1.117 40 R CA 1.340 57.388 56.100 -0.087 0.000 0.981 40 R CB -0.364 29.910 30.300 -0.045 0.000 0.870 40 R HN 0.361 nan 8.270 nan 0.000 0.451 41 A N 1.349 124.082 122.820 -0.144 0.000 1.873 41 A HA -0.106 4.225 4.320 0.019 0.000 0.215 41 A C 2.139 179.603 177.584 -0.201 0.000 1.186 41 A CA 1.079 53.025 52.037 -0.151 0.000 0.616 41 A CB -0.430 18.481 19.000 -0.148 0.000 0.823 41 A HN 0.173 nan 8.150 nan 0.000 0.442 42 L N -0.519 120.528 121.223 -0.294 0.000 2.275 42 L HA -0.187 4.164 4.340 0.019 0.000 0.215 42 L C 2.588 179.341 176.870 -0.194 0.000 1.119 42 L CA 0.936 55.603 54.840 -0.288 0.000 0.790 42 L CB -0.450 41.373 42.059 -0.394 0.000 0.919 42 L HN 0.472 nan 8.230 nan 0.000 0.443 43 Q N -0.654 119.051 119.800 -0.158 0.000 2.364 43 Q HA -0.156 4.196 4.340 0.019 0.000 0.209 43 Q C 1.632 177.575 176.000 -0.095 0.000 0.977 43 Q CA 1.664 57.402 55.803 -0.109 0.000 0.885 43 Q CB -0.173 28.516 28.738 -0.082 0.000 0.941 43 Q HN 0.574 nan 8.270 nan 0.000 0.464 44 T N -4.082 110.408 114.554 -0.107 0.000 3.176 44 T HA 0.159 4.520 4.350 0.019 0.000 0.263 44 T C 0.857 175.490 174.700 -0.110 0.000 1.021 44 T CA -0.433 61.611 62.100 -0.093 0.000 0.905 44 T CB -0.135 68.684 68.868 -0.081 0.000 1.057 44 T HN 0.147 nan 8.240 nan 0.000 0.558 45 C N 2.078 121.299 119.300 -0.132 0.000 2.668 45 C HA 0.354 4.825 4.460 0.019 0.000 0.301 45 C C 0.553 175.462 174.990 -0.135 0.000 1.351 45 C CA -0.805 58.120 59.018 -0.154 0.000 1.757 45 C CB -1.479 26.147 27.740 -0.190 0.000 2.179 45 C HN 0.632 nan 8.230 nan 0.000 0.586 46 D N 1.112 121.450 120.400 -0.103 0.000 2.723 46 D HA -0.135 4.517 4.640 0.019 0.000 0.236 46 D C -0.023 176.226 176.300 -0.084 0.000 1.138 46 D CA 1.323 55.273 54.000 -0.083 0.000 0.676 46 D CB -1.055 39.697 40.800 -0.080 0.000 1.069 46 D HN 0.552 nan 8.370 nan 0.000 0.430 47 V N -2.161 117.699 119.914 -0.090 0.000 3.102 47 V HA 0.763 4.894 4.120 0.019 0.000 0.312 47 V C -0.349 175.711 176.094 -0.057 0.000 1.135 47 V CA -1.098 61.145 62.300 -0.095 0.000 1.022 47 V CB 2.649 34.393 31.823 -0.131 0.000 1.056 47 V HN 0.012 nan 8.190 nan 0.000 0.436 48 D N 0.674 121.072 120.400 -0.002 0.000 2.185 48 D HA 0.633 5.284 4.640 0.019 0.000 0.247 48 D C -0.524 175.793 176.300 0.029 0.000 1.027 48 D CA -0.550 53.479 54.000 0.049 0.000 0.861 48 D CB 1.696 42.577 40.800 0.136 0.000 1.202 48 D HN 0.650 nan 8.370 nan 0.000 0.453 49 I N 1.033 121.604 120.570 0.002 0.000 2.359 49 I HA 0.264 4.445 4.170 0.019 0.000 0.294 49 I C -0.100 176.034 176.117 0.029 0.000 0.987 49 I CA -0.631 60.657 61.300 -0.021 0.000 1.225 49 I CB 1.916 39.885 38.000 -0.052 0.000 1.366 49 I HN 0.327 nan 8.210 nan 0.000 0.466 50 T N 7.259 121.836 114.554 0.038 0.000 2.947 50 T HA 0.311 4.672 4.350 0.019 0.000 0.337 50 T C -0.426 174.318 174.700 0.073 0.000 1.139 50 T CA -0.325 61.830 62.100 0.092 0.000 0.992 50 T CB 0.327 69.305 68.868 0.185 0.000 1.043 50 T HN 0.191 nan 8.240 nan 0.000 0.498 51 L N 5.889 127.153 121.223 0.067 0.000 2.261 51 L HA 0.488 4.839 4.340 0.019 0.000 0.289 51 L C -0.529 176.388 176.870 0.079 0.000 1.059 51 L CA -0.373 54.515 54.840 0.080 0.000 0.816 51 L CB -0.094 42.012 42.059 0.079 0.000 1.191 51 L HN 0.506 nan 8.230 nan 0.000 0.431 52 L N 7.319 128.590 121.223 0.082 0.000 2.395 52 L HA 0.504 4.856 4.340 0.019 0.000 0.269 52 L C -1.857 175.044 176.870 0.052 0.000 1.133 52 L CA -1.905 52.973 54.840 0.063 0.000 0.812 52 L CB 0.628 42.721 42.059 0.057 0.000 1.125 52 L HN 0.512 nan 8.230 nan 0.000 0.452 53 P HA 0.154 nan 4.420 nan 0.000 0.272 53 P C -2.661 174.659 177.300 0.033 0.000 1.230 53 P CA -1.450 61.673 63.100 0.038 0.000 0.788 53 P CB 0.086 31.808 31.700 0.038 0.000 0.949 54 P HA 0.151 nan 4.420 nan 0.000 0.280 54 P C -0.765 176.569 177.300 0.057 0.000 1.244 54 P CA 0.257 63.380 63.100 0.039 0.000 0.784 54 P CB 0.695 32.427 31.700 0.053 0.000 0.913 55 D N 2.975 123.424 120.400 0.081 0.000 2.440 55 D HA 0.065 4.717 4.640 0.019 0.000 0.239 55 D C 0.895 177.275 176.300 0.133 0.000 1.084 55 D CA -0.370 53.706 54.000 0.127 0.000 0.843 55 D CB 0.976 41.895 40.800 0.198 0.000 1.097 55 D HN 0.142 nan 8.370 nan 0.000 0.531 56 E N 2.682 122.922 120.200 0.067 0.000 2.265 56 E HA -0.114 4.247 4.350 0.019 0.000 0.196 56 E C 1.437 178.026 176.600 -0.018 0.000 0.996 56 E CA 0.569 56.979 56.400 0.016 0.000 0.832 56 E CB 0.163 29.849 29.700 -0.024 0.000 0.756 56 E HN 0.558 nan 8.360 nan 0.000 0.491 57 R N -0.424 120.058 120.500 -0.030 0.000 2.237 57 R HA -0.018 4.333 4.340 0.019 0.000 0.219 57 R C 0.084 176.034 176.300 -0.583 0.000 1.080 57 R CA 0.494 56.414 56.100 -0.300 0.000 0.995 57 R CB 0.016 30.089 30.300 -0.378 0.000 0.875 57 R HN 0.010 nan 8.270 nan 0.000 0.462 58 F N -0.525 119.427 119.950 0.003 0.000 2.646 58 F HA 0.322 4.858 4.527 0.014 0.000 0.364 58 F C -1.849 173.954 175.800 0.005 0.000 1.137 58 F CA -2.826 55.181 58.000 0.011 0.000 1.085 58 F CB 1.875 40.886 39.000 0.018 0.000 1.331 58 F HN -0.291 nan 8.300 nan 0.000 0.472 59 P HA -0.187 nan 4.420 nan 0.000 0.216 59 P C 0.789 178.130 177.300 0.069 0.000 1.157 59 P CA 1.612 64.758 63.100 0.077 0.000 0.880 59 P CB 0.302 32.035 31.700 0.056 0.000 0.791 60 D N -1.448 119.031 120.400 0.132 0.000 2.324 60 D HA -0.013 4.638 4.640 0.019 0.000 0.235 60 D C 1.624 177.974 176.300 0.084 0.000 1.095 60 D CA 0.502 54.583 54.000 0.135 0.000 0.871 60 D CB -0.210 40.791 40.800 0.336 0.000 0.906 60 D HN 0.265 nan 8.370 nan 0.000 0.522 61 S N -0.062 115.683 115.700 0.076 0.000 2.419 61 S HA -0.151 4.330 4.470 0.019 0.000 0.233 61 S C 2.074 176.651 174.600 -0.038 0.000 1.016 61 S CA 0.441 58.657 58.200 0.027 0.000 0.974 61 S CB -0.528 62.693 63.200 0.035 0.000 0.786 61 S HN 0.181 nan 8.310 nan 0.000 0.492 62 V N 0.729 120.547 119.914 -0.159 0.000 2.688 62 V HA 0.005 4.136 4.120 0.019 0.000 0.256 62 V C 0.766 176.755 176.094 -0.176 0.000 1.084 62 V CA 1.260 63.421 62.300 -0.232 0.000 1.103 62 V CB -0.868 30.735 31.823 -0.367 0.000 0.688 62 V HN 0.660 nan 8.190 nan 0.000 0.480 63 F N 0.622 120.615 119.950 0.072 0.000 2.733 63 F HA 0.188 4.731 4.527 0.026 0.000 0.344 63 F C 1.603 177.422 175.800 0.032 0.000 1.179 63 F CA -0.015 58.013 58.000 0.048 0.000 1.316 63 F CB 0.079 39.114 39.000 0.059 0.000 1.577 63 F HN 0.169 nan 8.300 nan 0.000 0.591 64 V N -2.036 117.977 119.914 0.166 0.000 2.794 64 V HA -0.297 3.835 4.120 0.019 0.000 0.260 64 V C 1.978 178.131 176.094 0.098 0.000 1.103 64 V CA 2.147 64.509 62.300 0.103 0.000 1.125 64 V CB -0.653 31.220 31.823 0.084 0.000 0.702 64 V HN 0.680 nan 8.190 nan 0.000 0.494 65 E N 0.830 121.104 120.200 0.122 0.000 2.097 65 E HA -0.293 4.069 4.350 0.019 0.000 0.196 65 E C 1.873 178.505 176.600 0.054 0.000 1.000 65 E CA 1.996 58.444 56.400 0.079 0.000 0.804 65 E CB -0.162 29.577 29.700 0.065 0.000 0.740 65 E HN 0.767 nan 8.360 nan 0.000 0.454 66 D N -0.137 120.301 120.400 0.064 0.000 2.084 66 D HA -0.096 4.555 4.640 0.019 0.000 0.196 66 D C -0.672 175.640 176.300 0.019 0.000 0.985 66 D CA 1.151 55.174 54.000 0.039 0.000 0.826 66 D CB -1.678 39.154 40.800 0.053 0.000 0.978 66 D HN 0.297 nan 8.370 nan 0.000 0.456 67 P HA -0.100 nan 4.420 nan 0.000 0.217 67 P C 0.157 177.437 177.300 -0.034 0.000 1.151 67 P CA 1.036 64.127 63.100 -0.015 0.000 0.849 67 P CB 0.332 32.014 31.700 -0.029 0.000 0.787 68 V N -1.709 118.185 119.914 -0.033 0.000 2.971 68 V HA 0.355 4.487 4.120 0.019 0.000 0.309 68 V C -0.787 175.264 176.094 -0.072 0.000 1.130 68 V CA -1.048 61.211 62.300 -0.070 0.000 0.964 68 V CB 2.481 34.251 31.823 -0.088 0.000 1.029 68 V HN -0.268 nan 8.190 nan 0.000 0.427 69 L N 3.176 124.323 121.223 -0.126 0.000 2.296 69 L HA 0.707 5.058 4.340 0.019 0.000 0.286 69 L C -0.647 176.097 176.870 -0.209 0.000 1.023 69 L CA 0.186 54.951 54.840 -0.125 0.000 0.812 69 L CB 1.027 42.981 42.059 -0.174 0.000 1.223 69 L HN 0.813 nan 8.230 nan 0.000 0.421 70 C N 3.968 123.201 119.300 -0.111 0.000 2.271 70 C HA 0.744 5.216 4.460 0.019 0.000 0.323 70 C C 0.689 175.708 174.990 0.048 0.000 1.245 70 C CA -0.363 58.548 59.018 -0.177 0.000 1.548 70 C CB 0.244 27.927 27.740 -0.094 0.000 2.214 70 C HN 0.935 nan 8.230 nan 0.000 0.477 71 T N -0.356 114.178 114.554 -0.032 0.000 2.922 71 T HA 0.383 4.744 4.350 0.019 0.000 0.281 71 T C 1.067 175.941 174.700 0.289 0.000 1.005 71 T CA -0.021 62.188 62.100 0.182 0.000 0.982 71 T CB 1.228 70.102 68.868 0.009 0.000 1.158 71 T HN 0.595 nan 8.240 nan 0.000 0.566 72 S N -0.290 115.591 115.700 0.302 0.000 2.522 72 S HA 0.027 4.508 4.470 0.019 0.000 0.227 72 S C 1.507 176.238 174.600 0.219 0.000 0.986 72 S CA -0.236 58.128 58.200 0.274 0.000 0.929 72 S CB -0.294 63.047 63.200 0.235 0.000 0.769 72 S HN 0.629 nan 8.310 nan 0.000 0.529 73 R N 0.366 120.966 120.500 0.166 0.000 2.316 73 R HA 0.400 4.751 4.340 0.019 0.000 0.201 73 R C 0.983 177.288 176.300 0.008 0.000 0.888 73 R CA 0.746 56.904 56.100 0.097 0.000 1.041 73 R CB -0.359 29.987 30.300 0.077 0.000 1.115 73 R HN 0.681 nan 8.270 nan 0.000 0.559 74 C N -2.658 116.591 119.300 -0.085 0.000 3.254 74 C HA 0.905 5.377 4.460 0.019 0.000 0.374 74 C C -1.261 173.229 174.990 -0.834 0.000 1.710 74 C CA -0.994 57.812 59.018 -0.354 0.000 1.149 74 C CB 1.365 28.672 27.740 -0.721 0.000 2.019 74 C HN 0.286 nan 8.230 nan 0.000 0.427 75 A N 0.250 122.518 122.820 -0.921 0.000 2.455 75 A HA 0.848 5.180 4.320 0.019 0.000 0.300 75 A C -1.607 175.686 177.584 -0.484 0.000 1.040 75 A CA -0.294 51.195 52.037 -0.913 0.000 0.697 75 A CB 0.837 19.090 19.000 -1.245 0.000 1.265 75 A HN 0.932 nan 8.150 nan 0.000 0.407 76 I N 3.335 123.690 120.570 -0.358 0.000 2.382 76 I HA 0.292 4.473 4.170 0.019 0.000 0.285 76 I C -0.320 175.691 176.117 -0.176 0.000 1.007 76 I CA -0.357 60.804 61.300 -0.232 0.000 1.142 76 I CB 1.465 39.343 38.000 -0.203 0.000 1.289 76 I HN 0.434 nan 8.210 nan 0.000 0.453 77 I N 5.933 126.421 120.570 -0.137 0.000 2.505 77 I HA 0.060 4.242 4.170 0.019 0.000 0.287 77 I C 1.358 177.428 176.117 -0.078 0.000 1.104 77 I CA 0.206 61.447 61.300 -0.098 0.000 1.387 77 I CB 0.031 37.986 38.000 -0.075 0.000 1.404 77 I HN 0.711 nan 8.210 nan 0.000 0.528 78 T N 4.964 119.478 114.554 -0.067 0.000 2.889 78 T HA 0.366 4.728 4.350 0.019 0.000 0.340 78 T C 0.386 175.067 174.700 -0.032 0.000 1.145 78 T CA -0.588 61.483 62.100 -0.049 0.000 0.986 78 T CB 1.028 69.873 68.868 -0.039 0.000 1.461 78 T HN 0.630 nan 8.240 nan 0.000 0.541 79 R N 0.843 121.332 120.500 -0.018 0.000 2.797 79 R HA 0.350 4.702 4.340 0.019 0.000 0.274 79 R C -3.087 173.217 176.300 0.007 0.000 1.652 79 R CA -1.830 54.266 56.100 -0.006 0.000 1.175 79 R CB 1.216 31.512 30.300 -0.005 0.000 1.283 79 R HN 0.436 nan 8.270 nan 0.000 0.513 80 P HA -0.049 nan 4.420 nan 0.000 0.258 80 P C 0.660 177.980 177.300 0.034 0.000 1.172 80 P CA 0.601 63.719 63.100 0.030 0.000 0.762 80 P CB 1.038 32.765 31.700 0.045 0.000 0.764 81 G N 3.958 112.777 108.800 0.031 0.000 2.446 81 G HA2 -0.157 3.814 3.960 0.019 0.000 0.217 81 G HA3 -0.157 3.814 3.960 0.019 0.000 0.217 81 G C 0.515 175.438 174.900 0.038 0.000 1.168 81 G CA 0.587 45.705 45.100 0.030 0.000 0.771 81 G HN 0.727 nan 8.290 nan 0.000 0.551 82 A N 0.421 123.269 122.820 0.047 0.000 2.491 82 A HA 0.393 4.725 4.320 0.019 0.000 0.261 82 A C 1.111 178.736 177.584 0.068 0.000 1.101 82 A CA 0.137 52.208 52.037 0.056 0.000 0.772 82 A CB 0.228 19.269 19.000 0.068 0.000 1.043 82 A HN 0.508 nan 8.150 nan 0.000 0.501 83 E N 1.846 122.082 120.200 0.061 0.000 2.150 83 E HA -0.154 4.207 4.350 0.019 0.000 0.193 83 E C 1.983 178.641 176.600 0.095 0.000 0.985 83 E CA 1.324 57.765 56.400 0.069 0.000 0.814 83 E CB -0.046 29.682 29.700 0.048 0.000 0.752 83 E HN 0.940 nan 8.360 nan 0.000 0.466 84 S N 0.595 116.347 115.700 0.086 0.000 2.537 84 S HA -0.072 4.409 4.470 0.019 0.000 0.240 84 S C 1.672 176.403 174.600 0.218 0.000 0.981 84 S CA 0.604 58.859 58.200 0.093 0.000 0.948 84 S CB -0.045 63.191 63.200 0.060 0.000 0.759 84 S HN 0.188 nan 8.310 nan 0.000 0.531 85 R N -0.136 120.496 120.500 0.221 0.000 2.344 85 R HA 0.340 4.691 4.340 0.019 0.000 0.209 85 R C 2.235 178.641 176.300 0.177 0.000 0.886 85 R CA -0.162 56.094 56.100 0.259 0.000 1.040 85 R CB -0.127 30.274 30.300 0.167 0.000 1.114 85 R HN 0.300 nan 8.270 nan 0.000 0.547 86 R N 0.884 121.476 120.500 0.152 0.000 2.139 86 R HA -0.130 4.221 4.340 0.019 0.000 0.243 86 R C 1.984 178.330 176.300 0.076 0.000 1.145 86 R CA 1.701 57.856 56.100 0.093 0.000 0.976 86 R CB -0.316 30.034 30.300 0.083 0.000 0.866 86 R HN 0.272 nan 8.270 nan 0.000 0.449 87 G N -0.026 108.892 108.800 0.197 0.000 2.448 87 G HA2 -0.219 3.753 3.960 0.019 0.000 0.218 87 G HA3 -0.219 3.753 3.960 0.019 0.000 0.218 87 G C 0.899 175.599 174.900 -0.332 0.000 1.135 87 G CA 0.388 45.563 45.100 0.125 0.000 0.784 87 G HN 0.413 nan 8.290 nan 0.000 0.543 88 E N 0.457 120.283 120.200 -0.624 0.000 2.187 88 E HA -0.222 4.139 4.350 0.019 0.000 0.199 88 E C 2.793 179.216 176.600 -0.295 0.000 1.004 88 E CA 1.571 57.587 56.400 -0.641 0.000 0.813 88 E CB -0.300 29.166 29.700 -0.390 0.000 0.736 88 E HN 0.640 nan 8.360 nan 0.000 0.468 89 T N -0.747 113.705 114.554 -0.170 0.000 2.788 89 T HA -0.186 4.176 4.350 0.019 0.000 0.268 89 T C 1.652 176.299 174.700 -0.089 0.000 1.044 89 T CA 1.279 63.319 62.100 -0.100 0.000 1.139 89 T CB -0.222 68.609 68.868 -0.060 0.000 0.867 89 T HN 0.209 nan 8.240 nan 0.000 0.454 90 E N 1.536 121.682 120.200 -0.091 0.000 2.150 90 E HA 0.013 4.375 4.350 0.019 0.000 0.193 90 E C 2.218 178.785 176.600 -0.055 0.000 0.985 90 E CA 1.275 57.643 56.400 -0.053 0.000 0.814 90 E CB -0.422 29.266 29.700 -0.019 0.000 0.752 90 E HN 0.818 nan 8.360 nan 0.000 0.466 91 I N -1.610 118.898 120.570 -0.104 0.000 3.564 91 I HA 0.106 4.287 4.170 0.019 0.000 0.294 91 I C 1.931 178.017 176.117 -0.052 0.000 1.289 91 I CA 0.613 61.868 61.300 -0.074 0.000 1.325 91 I CB 0.133 38.067 38.000 -0.110 0.000 1.039 91 I HN -0.022 nan 8.210 nan 0.000 0.474 92 I N 0.513 121.051 120.570 -0.054 0.000 4.312 92 I HA 0.031 4.213 4.170 0.019 0.000 0.324 92 I C 2.163 178.281 176.117 0.002 0.000 1.298 92 I CA 0.255 61.544 61.300 -0.018 0.000 1.231 92 I CB 0.362 38.345 38.000 -0.028 0.000 1.152 92 I HN 0.166 nan 8.210 nan 0.000 0.421 93 E N 1.271 121.462 120.200 -0.014 0.000 2.219 93 E HA -0.332 4.030 4.350 0.019 0.000 0.198 93 E C 1.850 178.460 176.600 0.017 0.000 0.998 93 E CA 1.590 57.988 56.400 -0.005 0.000 0.818 93 E CB 0.057 29.748 29.700 -0.015 0.000 0.741 93 E HN 0.536 nan 8.360 nan 0.000 0.477 94 E N -0.619 119.592 120.200 0.019 0.000 2.072 94 E HA -0.158 4.204 4.350 0.019 0.000 0.191 94 E C 1.769 178.397 176.600 0.047 0.000 0.985 94 E CA 1.675 58.089 56.400 0.024 0.000 0.801 94 E CB 0.073 29.783 29.700 0.017 0.000 0.750 94 E HN 0.215 nan 8.360 nan 0.000 0.452 95 T N 0.612 115.213 114.554 0.078 0.000 2.746 95 T HA -0.125 4.237 4.350 0.019 0.000 0.267 95 T C 1.966 176.814 174.700 0.247 0.000 1.039 95 T CA 1.395 63.591 62.100 0.160 0.000 1.142 95 T CB -0.203 68.779 68.868 0.190 0.000 0.866 95 T HN 0.050 nan 8.240 nan 0.000 0.444 96 V N 1.611 121.625 119.914 0.165 0.000 2.343 96 V HA -0.183 3.949 4.120 0.019 0.000 0.247 96 V C 2.788 178.993 176.094 0.186 0.000 1.051 96 V CA 1.399 63.800 62.300 0.170 0.000 1.036 96 V CB -0.712 31.130 31.823 0.032 0.000 0.654 96 V HN 0.357 nan 8.190 nan 0.000 0.451 97 Q N 0.258 120.117 119.800 0.097 0.000 2.030 97 Q HA -0.186 4.166 4.340 0.019 0.000 0.204 97 Q C 2.449 178.473 176.000 0.041 0.000 0.986 97 Q CA 1.656 57.498 55.803 0.065 0.000 0.843 97 Q CB -0.492 28.261 28.738 0.025 0.000 0.904 97 Q HN 0.564 nan 8.270 nan 0.000 0.420 98 R N -0.730 119.762 120.500 -0.013 0.000 2.154 98 R HA -0.153 4.198 4.340 0.019 0.000 0.248 98 R C 2.069 178.196 176.300 -0.288 0.000 1.155 98 R CA 1.360 57.358 56.100 -0.169 0.000 0.979 98 R CB -0.186 29.952 30.300 -0.270 0.000 0.869 98 R HN 0.226 nan 8.270 nan 0.000 0.452 99 F N -2.359 117.559 119.950 -0.053 0.000 2.446 99 F HA 0.030 4.569 4.527 0.020 0.000 0.292 99 F C 0.489 176.081 175.800 -0.345 0.000 1.096 99 F CA 0.367 58.257 58.000 -0.183 0.000 1.438 99 F CB 0.397 39.266 39.000 -0.218 0.000 1.107 99 F HN -0.102 nan 8.300 nan 0.000 0.546 100 Y N 1.418 121.750 120.300 0.053 0.000 2.635 100 Y HA 0.291 4.854 4.550 0.021 0.000 0.373 100 Y C -2.348 173.541 175.900 -0.019 0.000 1.000 100 Y CA -3.438 54.654 58.100 -0.013 0.000 1.219 100 Y CB -0.541 37.870 38.460 -0.082 0.000 1.294 100 Y HN -0.196 nan 8.280 nan 0.000 0.612 101 P HA 0.026 nan 4.420 nan 0.000 0.262 101 P C 1.028 178.359 177.300 0.051 0.000 1.199 101 P CA 1.442 64.566 63.100 0.039 0.000 0.763 101 P CB 1.212 32.913 31.700 0.001 0.000 0.790 102 G N 3.866 112.693 108.800 0.046 0.000 2.189 102 G HA2 -0.295 3.676 3.960 0.019 0.000 0.267 102 G HA3 -0.295 3.676 3.960 0.019 0.000 0.267 102 G C 0.426 175.362 174.900 0.060 0.000 0.975 102 G CA 0.181 45.308 45.100 0.045 0.000 0.644 102 G HN 0.597 nan 8.290 nan 0.000 0.537 103 K N 0.209 120.653 120.400 0.074 0.000 3.167 103 K HA 0.508 4.839 4.320 0.019 0.000 0.208 103 K C -0.333 176.254 176.600 -0.022 0.000 1.159 103 K CA -0.277 56.044 56.287 0.056 0.000 1.018 103 K CB 1.702 34.257 32.500 0.093 0.000 0.927 103 K HN 0.155 nan 8.250 nan 0.000 0.476 104 V N 1.457 121.358 119.914 -0.021 0.000 2.459 104 V HA 0.289 4.421 4.120 0.019 0.000 0.295 104 V C 0.028 176.085 176.094 -0.062 0.000 1.029 104 V CA -0.725 61.526 62.300 -0.082 0.000 0.874 104 V CB 1.807 33.603 31.823 -0.044 0.000 0.985 104 V HN 0.269 nan 8.190 nan 0.000 0.438 105 E N 3.998 124.137 120.200 -0.101 0.000 2.316 105 E HA 0.761 5.122 4.350 0.019 0.000 0.258 105 E C -0.680 175.877 176.600 -0.071 0.000 0.952 105 E CA -0.903 55.464 56.400 -0.055 0.000 0.818 105 E CB 2.805 32.480 29.700 -0.041 0.000 1.260 105 E HN 0.777 nan 8.360 nan 0.000 0.416 106 R N -0.501 119.969 120.500 -0.050 0.000 2.604 106 R HA 0.441 4.792 4.340 0.019 0.000 0.261 106 R C -0.890 175.387 176.300 -0.039 0.000 1.080 106 R CA -0.764 55.306 56.100 -0.050 0.000 0.917 106 R CB 0.526 30.803 30.300 -0.039 0.000 1.252 106 R HN 0.233 nan 8.270 nan 0.000 0.456 107 I N 1.972 122.518 120.570 -0.040 0.000 2.441 107 I HA 0.231 4.412 4.170 0.019 0.000 0.287 107 I C 0.196 176.301 176.117 -0.020 0.000 1.049 107 I CA -0.181 61.100 61.300 -0.030 0.000 1.381 107 I CB 1.166 39.147 38.000 -0.031 0.000 1.409 107 I HN 0.726 nan 8.210 nan 0.000 0.523 108 E N 3.266 123.457 120.200 -0.015 0.000 2.207 108 E HA 0.622 4.983 4.350 0.019 0.000 0.270 108 E C -0.217 176.380 176.600 -0.006 0.000 0.927 108 E CA -0.612 55.783 56.400 -0.009 0.000 0.799 108 E CB 1.789 31.484 29.700 -0.009 0.000 1.172 108 E HN 0.720 nan 8.360 nan 0.000 0.404 109 A N 3.490 126.309 122.820 -0.002 0.000 2.536 109 A HA 0.107 4.439 4.320 0.019 0.000 0.234 109 A C -1.394 176.190 177.584 -0.000 0.000 1.076 109 A CA -0.480 51.557 52.037 0.001 0.000 0.769 109 A CB -0.203 18.800 19.000 0.004 0.000 1.020 109 A HN 0.668 nan 8.150 nan 0.000 0.508 110 P HA 0.082 nan 4.420 nan 0.000 0.251 110 P C 0.815 178.117 177.300 0.004 0.000 1.223 110 P CA 0.722 63.824 63.100 0.004 0.000 0.796 110 P CB -0.151 31.552 31.700 0.004 0.000 1.068 111 G N 1.016 109.817 108.800 0.001 0.000 2.484 111 G HA2 0.341 4.313 3.960 0.019 0.000 0.235 111 G HA3 0.341 4.313 3.960 0.019 0.000 0.235 111 G C -0.114 174.786 174.900 0.001 0.000 1.282 111 G CA 0.298 45.398 45.100 0.000 0.000 0.857 111 G HN 0.322 nan 8.290 nan 0.000 0.571 112 T N -2.243 112.312 114.554 0.003 0.000 2.903 112 T HA 0.696 5.058 4.350 0.019 0.000 0.299 112 T C -0.857 173.844 174.700 0.002 0.000 1.093 112 T CA -0.799 61.304 62.100 0.004 0.000 1.002 112 T CB 2.145 71.020 68.868 0.012 0.000 1.127 112 T HN 0.780 nan 8.240 nan 0.000 0.488 113 V N 1.227 121.141 119.914 -0.001 0.000 3.048 113 V HA 0.580 4.712 4.120 0.019 0.000 0.303 113 V C -1.178 174.916 176.094 -0.001 0.000 1.214 113 V CA -0.929 61.369 62.300 -0.003 0.000 0.984 113 V CB 2.252 34.065 31.823 -0.018 0.000 1.054 113 V HN 1.049 nan 8.190 nan 0.000 0.430 114 E N 1.913 122.116 120.200 0.005 0.000 2.255 114 E HA 0.462 4.823 4.350 0.019 0.000 0.256 114 E C 0.554 177.160 176.600 0.009 0.000 0.887 114 E CA -0.470 55.935 56.400 0.009 0.000 0.782 114 E CB 2.103 31.812 29.700 0.016 0.000 1.214 114 E HN 0.842 nan 8.360 nan 0.000 0.417 115 A N 3.000 125.822 122.820 0.004 0.000 2.204 115 A HA -0.170 4.161 4.320 0.019 0.000 0.220 115 A C 1.908 179.507 177.584 0.025 0.000 1.165 115 A CA 1.880 53.925 52.037 0.014 0.000 0.671 115 A CB -0.534 18.472 19.000 0.011 0.000 0.792 115 A HN 0.709 nan 8.150 nan 0.000 0.473 116 G N -0.993 107.814 108.800 0.011 0.000 2.484 116 G HA2 -0.112 3.860 3.960 0.019 0.000 0.218 116 G HA3 -0.112 3.860 3.960 0.019 0.000 0.218 116 G C 0.859 175.759 174.900 0.001 0.000 1.130 116 G CA 0.864 45.961 45.100 -0.005 0.000 0.784 116 G HN 0.505 nan 8.290 nan 0.000 0.543 117 D N 0.218 120.629 120.400 0.020 0.000 2.328 117 D HA 0.163 4.814 4.640 0.019 0.000 0.221 117 D C 0.509 176.842 176.300 0.055 0.000 1.072 117 D CA 0.157 54.178 54.000 0.035 0.000 0.850 117 D CB 0.618 41.445 40.800 0.044 0.000 0.922 117 D HN 0.291 nan 8.370 nan 0.000 0.516 118 I N 0.972 121.580 120.570 0.063 0.000 2.433 118 I HA 0.319 4.500 4.170 0.019 0.000 0.292 118 I C -0.245 175.944 176.117 0.120 0.000 1.001 118 I CA -0.706 60.666 61.300 0.120 0.000 1.119 118 I CB 2.324 40.412 38.000 0.147 0.000 1.289 118 I HN -0.284 nan 8.210 nan 0.000 0.438 119 M N 7.354 127.035 119.600 0.134 0.000 2.294 119 M HA 0.484 4.976 4.480 0.019 0.000 0.335 119 M C -1.187 175.143 176.300 0.049 0.000 1.079 119 M CA -0.577 54.756 55.300 0.055 0.000 0.982 119 M CB 1.904 34.457 32.600 -0.077 0.000 1.651 119 M HN 0.649 nan 8.290 nan 0.000 0.437 120 M N 6.365 125.933 119.600 -0.053 0.000 2.063 120 M HA 0.436 4.928 4.480 0.019 0.000 0.348 120 M C -1.938 174.170 176.300 -0.320 0.000 1.180 120 M CA -0.544 54.516 55.300 -0.399 0.000 1.059 120 M CB 0.627 33.033 32.600 -0.323 0.000 1.544 120 M HN 0.539 nan 8.290 nan 0.000 0.447 121 V N 6.498 126.191 119.914 -0.369 0.000 2.326 121 V HA 0.608 4.739 4.120 0.019 0.000 0.281 121 V C 0.843 176.786 176.094 -0.253 0.000 1.015 121 V CA 0.356 62.406 62.300 -0.415 0.000 0.823 121 V CB 0.144 31.790 31.823 -0.294 0.000 1.009 121 V HN 1.186 nan 8.190 nan 0.000 0.436 122 G N 5.385 114.068 108.800 -0.196 0.000 2.596 122 G HA2 -0.311 3.661 3.960 0.019 0.000 0.304 122 G HA3 -0.311 3.661 3.960 0.019 0.000 0.304 122 G C 0.311 175.143 174.900 -0.114 0.000 1.189 122 G CA 0.808 45.849 45.100 -0.098 0.000 0.986 122 G HN 0.645 nan 8.290 nan 0.000 0.548 123 D N 0.377 120.759 120.400 -0.030 0.000 2.402 123 D HA 0.377 5.029 4.640 0.019 0.000 0.216 123 D C 0.400 176.772 176.300 0.120 0.000 1.128 123 D CA 0.224 54.269 54.000 0.075 0.000 0.833 123 D CB 0.252 41.129 40.800 0.129 0.000 0.971 123 D HN 0.523 nan 8.370 nan 0.000 0.503 124 H N -0.635 118.340 119.070 -0.159 0.000 2.472 124 H HA 0.463 5.031 4.556 0.019 0.000 0.338 124 H C -1.257 173.891 175.328 -0.300 0.000 1.133 124 H CA -0.605 55.381 56.048 -0.104 0.000 1.216 124 H CB 0.472 30.142 29.762 -0.154 0.000 1.497 124 H HN -0.263 nan 8.280 nan 0.000 0.500 125 F N 4.060 123.635 119.950 -0.624 0.000 2.507 125 F HA 0.265 4.802 4.527 0.016 0.000 0.328 125 F C -1.110 174.450 175.800 -0.400 0.000 1.136 125 F CA -0.766 57.060 58.000 -0.290 0.000 0.930 125 F CB 0.736 39.630 39.000 -0.176 0.000 1.166 125 F HN 0.484 nan 8.300 nan 0.000 0.436 126 Y N 3.892 124.205 120.300 0.021 0.000 2.350 126 Y HA 0.484 5.043 4.550 0.016 0.000 0.340 126 Y C 0.282 176.222 175.900 0.067 0.000 1.006 126 Y CA -0.762 57.382 58.100 0.073 0.000 1.166 126 Y CB 0.714 39.261 38.460 0.146 0.000 1.168 126 Y HN 0.373 nan 8.280 nan 0.000 0.502 127 I N 3.918 124.584 120.570 0.161 0.000 2.371 127 I HA 0.315 4.497 4.170 0.019 0.000 0.282 127 I C 0.737 176.929 176.117 0.125 0.000 1.031 127 I CA -0.547 60.822 61.300 0.114 0.000 1.180 127 I CB 0.817 38.848 38.000 0.051 0.000 1.336 127 I HN 0.780 nan 8.210 nan 0.000 0.467 128 G N 5.196 114.077 108.800 0.136 0.000 2.403 128 G HA2 0.231 4.202 3.960 0.019 0.000 0.259 128 G HA3 0.231 4.202 3.960 0.019 0.000 0.259 128 G C -0.235 174.727 174.900 0.105 0.000 1.244 128 G CA -0.350 44.838 45.100 0.147 0.000 0.849 128 G HN 0.586 nan 8.290 nan 0.000 0.532 129 E N 0.248 120.506 120.200 0.096 0.000 2.313 129 E HA 0.402 4.764 4.350 0.019 0.000 0.276 129 E C 0.273 176.912 176.600 0.065 0.000 1.031 129 E CA -0.014 56.426 56.400 0.067 0.000 0.857 129 E CB 1.178 30.912 29.700 0.056 0.000 1.040 129 E HN 0.590 nan 8.360 nan 0.000 0.408 130 S N 0.796 116.526 115.700 0.050 0.000 2.880 130 S HA 0.545 5.026 4.470 0.019 0.000 0.308 130 S C 0.585 175.204 174.600 0.033 0.000 1.195 130 S CA -0.251 57.975 58.200 0.044 0.000 0.866 130 S CB 0.973 64.201 63.200 0.046 0.000 1.254 130 S HN 0.415 nan 8.310 nan 0.000 0.571 131 A N 0.396 123.233 122.820 0.029 0.000 2.014 131 A HA 0.096 4.428 4.320 0.019 0.000 0.218 131 A C 2.016 179.615 177.584 0.025 0.000 1.163 131 A CA 0.673 52.724 52.037 0.025 0.000 0.652 131 A CB -0.573 18.440 19.000 0.023 0.000 0.808 131 A HN 0.584 nan 8.150 nan 0.000 0.449 132 R N -0.389 120.127 120.500 0.026 0.000 2.173 132 R HA 0.073 4.425 4.340 0.019 0.000 0.208 132 R C -0.237 176.077 176.300 0.023 0.000 1.035 132 R CA 0.674 56.789 56.100 0.026 0.000 1.004 132 R CB -0.735 29.580 30.300 0.025 0.000 0.917 132 R HN 0.318 nan 8.270 nan 0.000 0.462 133 T N 3.074 117.643 114.554 0.025 0.000 2.977 133 T HA 0.191 4.553 4.350 0.019 0.000 0.346 133 T C -0.289 174.424 174.700 0.023 0.000 1.140 133 T CA -0.895 61.219 62.100 0.022 0.000 1.040 133 T CB 0.757 69.642 68.868 0.027 0.000 1.046 133 T HN 0.220 nan 8.240 nan 0.000 0.494 134 N N 1.780 120.490 118.700 0.018 0.000 2.408 134 N HA 0.506 5.257 4.740 0.019 0.000 0.260 134 N C 1.526 177.044 175.510 0.014 0.000 1.242 134 N CA -0.366 52.694 53.050 0.017 0.000 0.959 134 N CB 0.387 38.882 38.487 0.014 0.000 1.201 134 N HN 0.293 nan 8.380 nan 0.000 0.511 135 A N 0.052 122.880 122.820 0.014 0.000 1.884 135 A HA -0.309 4.023 4.320 0.019 0.000 0.219 135 A C 2.003 179.591 177.584 0.006 0.000 1.197 135 A CA 2.377 54.422 52.037 0.012 0.000 0.637 135 A CB -1.320 17.687 19.000 0.012 0.000 0.827 135 A HN 0.912 nan 8.150 nan 0.000 0.450 136 E N -0.171 120.031 120.200 0.004 0.000 2.038 136 E HA -0.060 4.301 4.350 0.019 0.000 0.195 136 E C 2.025 178.623 176.600 -0.004 0.000 1.000 136 E CA 1.980 58.380 56.400 -0.000 0.000 0.803 136 E CB -1.053 28.647 29.700 0.000 0.000 0.750 136 E HN 0.392 nan 8.360 nan 0.000 0.448 137 G N 0.580 109.379 108.800 -0.003 0.000 2.586 137 G HA2 -0.342 3.629 3.960 0.019 0.000 0.218 137 G HA3 -0.342 3.629 3.960 0.019 0.000 0.218 137 G C 1.791 176.683 174.900 -0.013 0.000 1.216 137 G CA 2.047 47.142 45.100 -0.008 0.000 0.786 137 G HN 0.538 nan 8.290 nan 0.000 0.583 138 A N 0.376 123.193 122.820 -0.006 0.000 1.948 138 A HA -0.145 4.187 4.320 0.019 0.000 0.220 138 A C 2.350 179.924 177.584 -0.017 0.000 1.177 138 A CA 2.164 54.196 52.037 -0.009 0.000 0.636 138 A CB -0.530 18.474 19.000 0.007 0.000 0.815 138 A HN 0.429 nan 8.150 nan 0.000 0.449 139 R N -0.492 120.001 120.500 -0.012 0.000 2.070 139 R HA -0.201 4.151 4.340 0.019 0.000 0.233 139 R C 2.424 178.710 176.300 -0.023 0.000 1.137 139 R CA 1.976 58.067 56.100 -0.014 0.000 0.945 139 R CB -0.396 29.899 30.300 -0.009 0.000 0.845 139 R HN 0.722 nan 8.270 nan 0.000 0.430 140 Q N -0.164 119.622 119.800 -0.023 0.000 2.135 140 Q HA -0.240 4.112 4.340 0.019 0.000 0.204 140 Q C 2.089 178.064 176.000 -0.042 0.000 0.981 140 Q CA 1.889 57.675 55.803 -0.029 0.000 0.856 140 Q CB -0.216 28.506 28.738 -0.027 0.000 0.902 140 Q HN 0.267 nan 8.270 nan 0.000 0.425 141 M N 0.914 120.484 119.600 -0.050 0.000 2.065 141 M HA -0.158 4.334 4.480 0.019 0.000 0.259 141 M C 1.838 178.086 176.300 -0.087 0.000 1.071 141 M CA 1.697 56.950 55.300 -0.078 0.000 1.109 141 M CB -0.277 32.273 32.600 -0.082 0.000 1.313 141 M HN 0.176 nan 8.290 nan 0.000 0.408 142 I N -0.149 120.380 120.570 -0.068 0.000 2.335 142 I HA -0.273 3.909 4.170 0.019 0.000 0.251 142 I C 2.398 178.486 176.117 -0.048 0.000 1.129 142 I CA 1.017 62.279 61.300 -0.063 0.000 1.402 142 I CB -1.052 36.923 38.000 -0.042 0.000 1.069 142 I HN 0.407 nan 8.210 nan 0.000 0.424 143 A N 1.568 124.364 122.820 -0.041 0.000 1.865 143 A HA -0.187 4.144 4.320 0.019 0.000 0.217 143 A C 2.321 179.881 177.584 -0.039 0.000 1.191 143 A CA 1.714 53.730 52.037 -0.036 0.000 0.623 143 A CB -0.826 18.155 19.000 -0.032 0.000 0.826 143 A HN 0.382 nan 8.150 nan 0.000 0.444 144 I N -0.260 120.288 120.570 -0.036 0.000 2.202 144 I HA -0.248 3.933 4.170 0.019 0.000 0.242 144 I C 2.406 178.546 176.117 0.037 0.000 1.091 144 I CA 1.060 62.359 61.300 -0.002 0.000 1.368 144 I CB -0.428 37.568 38.000 -0.006 0.000 1.058 144 I HN 0.293 nan 8.210 nan 0.000 0.410 145 L N 0.390 121.590 121.223 -0.040 0.000 2.013 145 L HA -0.255 4.096 4.340 0.019 0.000 0.212 145 L C 2.557 179.435 176.870 0.013 0.000 1.073 145 L CA 1.685 56.493 54.840 -0.055 0.000 0.753 145 L CB -0.746 41.227 42.059 -0.142 0.000 0.890 145 L HN 0.311 nan 8.230 nan 0.000 0.432 146 E N 0.134 120.329 120.200 -0.008 0.000 2.077 146 E HA -0.281 4.081 4.350 0.019 0.000 0.193 146 E C 2.182 178.767 176.600 -0.025 0.000 0.989 146 E CA 1.276 57.674 56.400 -0.003 0.000 0.800 146 E CB -0.054 29.638 29.700 -0.013 0.000 0.746 146 E HN 0.331 nan 8.360 nan 0.000 0.452 147 K N 0.569 120.925 120.400 -0.073 0.000 2.089 147 K HA -0.190 4.141 4.320 0.019 0.000 0.210 147 K C 1.185 177.635 176.600 -0.250 0.000 1.048 147 K CA 1.413 57.586 56.287 -0.190 0.000 0.926 147 K CB -0.067 32.255 32.500 -0.296 0.000 0.714 147 K HN 0.254 nan 8.250 nan 0.000 0.448 148 H N -0.820 118.240 119.070 -0.017 0.000 2.660 148 H HA 0.133 4.700 4.556 0.018 0.000 0.310 148 H C 0.602 175.941 175.328 0.019 0.000 1.080 148 H CA 0.584 56.631 56.048 -0.000 0.000 1.145 148 H CB 0.258 30.015 29.762 -0.009 0.000 1.432 148 H HN 0.591 nan 8.280 nan 0.000 0.542 149 G N 1.207 110.054 108.800 0.078 0.000 2.198 149 G HA2 -0.274 3.698 3.960 0.019 0.000 0.260 149 G HA3 -0.274 3.698 3.960 0.019 0.000 0.260 149 G C -0.019 174.938 174.900 0.096 0.000 1.025 149 G CA 0.221 45.366 45.100 0.075 0.000 0.769 149 G HN 0.348 nan 8.290 nan 0.000 0.507 150 L N -0.108 121.175 121.223 0.100 0.000 2.301 150 L HA 0.817 5.168 4.340 0.019 0.000 0.264 150 L C 0.730 177.661 176.870 0.103 0.000 1.016 150 L CA -0.516 54.400 54.840 0.127 0.000 0.821 150 L CB 2.219 44.364 42.059 0.143 0.000 1.346 150 L HN 0.357 nan 8.230 nan 0.000 0.429 151 S N -0.649 115.142 115.700 0.151 0.000 2.726 151 S HA 0.957 5.439 4.470 0.019 0.000 0.308 151 S C -0.394 174.164 174.600 -0.069 0.000 1.115 151 S CA -0.461 57.817 58.200 0.130 0.000 0.965 151 S CB 2.095 65.482 63.200 0.312 0.000 1.145 151 S HN 0.927 nan 8.310 nan 0.000 0.532 152 G N 0.855 109.515 108.800 -0.232 0.000 2.020 152 G HA2 0.453 4.424 3.960 0.019 0.000 0.304 152 G HA3 0.453 4.424 3.960 0.019 0.000 0.304 152 G C -0.484 174.267 174.900 -0.248 0.000 1.500 152 G CA -0.145 44.627 45.100 -0.546 0.000 1.120 152 G HN 1.112 nan 8.290 nan 0.000 0.555 153 S N 0.139 115.718 115.700 -0.202 0.000 2.652 153 S HA 0.816 5.298 4.470 0.019 0.000 0.267 153 S C 0.132 174.734 174.600 0.004 0.000 1.201 153 S CA -0.650 57.565 58.200 0.025 0.000 0.996 153 S CB 1.782 65.036 63.200 0.090 0.000 1.054 153 S HN 0.944 nan 8.310 nan 0.000 0.561 154 V N 0.459 120.405 119.914 0.053 0.000 2.769 154 V HA 0.661 4.792 4.120 0.019 0.000 0.312 154 V C -0.688 175.481 176.094 0.126 0.000 1.061 154 V CA -0.698 61.651 62.300 0.081 0.000 0.931 154 V CB 1.806 33.661 31.823 0.055 0.000 1.010 154 V HN 0.837 nan 8.190 nan 0.000 0.433 155 V N 3.306 123.318 119.914 0.164 0.000 2.735 155 V HA 0.607 4.738 4.120 0.019 0.000 0.310 155 V C -0.251 175.947 176.094 0.174 0.000 1.061 155 V CA -0.974 61.447 62.300 0.201 0.000 0.913 155 V CB 2.118 34.136 31.823 0.326 0.000 1.005 155 V HN 0.695 nan 8.190 nan 0.000 0.428 156 R N 3.290 123.881 120.500 0.152 0.000 2.254 156 R HA 0.544 4.896 4.340 0.019 0.000 0.318 156 R C -1.012 175.360 176.300 0.119 0.000 1.031 156 R CA -0.529 55.639 56.100 0.113 0.000 0.905 156 R CB 0.999 31.341 30.300 0.070 0.000 1.050 156 R HN 0.657 nan 8.270 nan 0.000 0.456 157 L N 4.462 125.742 121.223 0.094 0.000 2.264 157 L HA 0.244 4.595 4.340 0.019 0.000 0.289 157 L C 1.359 178.225 176.870 -0.006 0.000 1.044 157 L CA -0.439 54.434 54.840 0.055 0.000 0.807 157 L CB 1.356 43.467 42.059 0.087 0.000 1.192 157 L HN 0.460 nan 8.230 nan 0.000 0.425 158 E N 2.612 122.770 120.200 -0.070 0.000 2.048 158 E HA 0.015 4.377 4.350 0.019 0.000 0.193 158 E C 1.346 177.904 176.600 -0.070 0.000 0.956 158 E CA 0.978 57.337 56.400 -0.069 0.000 0.846 158 E CB 0.238 29.880 29.700 -0.097 0.000 0.827 158 E HN 0.529 nan 8.360 nan 0.000 0.466 159 K N 0.914 121.244 120.400 -0.116 0.000 2.057 159 K HA 0.073 4.404 4.320 0.019 0.000 0.209 159 K C 1.020 177.583 176.600 -0.062 0.000 1.028 159 K CA 0.516 56.750 56.287 -0.087 0.000 0.950 159 K CB -0.648 31.787 32.500 -0.108 0.000 0.784 159 K HN 0.060 nan 8.250 nan 0.000 0.448 160 V N 3.325 123.187 119.914 -0.087 0.000 2.872 160 V HA -0.105 4.027 4.120 0.019 0.000 0.302 160 V C 1.296 177.412 176.094 0.036 0.000 1.166 160 V CA -0.197 62.103 62.300 -0.000 0.000 1.298 160 V CB -0.090 31.782 31.823 0.082 0.000 0.894 160 V HN 0.325 nan 8.190 nan 0.000 0.509 161 L N 2.091 123.340 121.223 0.043 0.000 2.217 161 L HA 0.450 4.802 4.340 0.019 0.000 0.211 161 L C 0.793 177.692 176.870 0.049 0.000 1.107 161 L CA 1.668 56.531 54.840 0.038 0.000 0.783 161 L CB -2.078 39.996 42.059 0.026 0.000 0.919 161 L HN 0.993 nan 8.230 nan 0.000 0.442 162 G N -0.980 107.861 108.800 0.069 0.000 2.690 162 G HA2 0.437 4.408 3.960 0.019 0.000 0.293 162 G HA3 0.437 4.408 3.960 0.019 0.000 0.293 162 G C -0.116 174.849 174.900 0.108 0.000 1.399 162 G CA -0.068 45.070 45.100 0.064 0.000 0.890 162 G HN 0.017 nan 8.290 nan 0.000 0.485 163 L N 0.696 121.967 121.223 0.079 0.000 1.955 163 L HA 0.132 4.483 4.340 0.019 0.000 0.213 163 L C 2.192 178.988 176.870 -0.124 0.000 1.072 163 L CA 1.962 56.821 54.840 0.032 0.000 0.755 163 L CB -0.443 41.620 42.059 0.007 0.000 0.888 163 L HN 0.552 nan 8.230 nan 0.000 0.432 164 K N -0.624 119.706 120.400 -0.116 0.000 2.743 164 K HA 0.015 4.346 4.320 0.019 0.000 0.219 164 K C 1.102 177.626 176.600 -0.127 0.000 1.003 164 K CA 0.483 56.671 56.287 -0.165 0.000 1.156 164 K CB -0.296 32.132 32.500 -0.120 0.000 0.932 164 K HN 0.430 nan 8.250 nan 0.000 0.490 165 T N -0.841 113.682 114.554 -0.053 0.000 3.051 165 T HA -0.000 4.361 4.350 0.019 0.000 0.255 165 T C 1.474 176.189 174.700 0.025 0.000 1.085 165 T CA 0.784 62.880 62.100 -0.006 0.000 1.109 165 T CB 0.488 69.391 68.868 0.059 0.000 0.921 165 T HN 0.449 nan 8.240 nan 0.000 0.488 166 G N 0.195 109.038 108.800 0.073 0.000 3.528 166 G HA2 0.534 4.505 3.960 0.019 0.000 0.266 166 G HA3 0.534 4.505 3.960 0.019 0.000 0.266 166 G C -0.094 174.739 174.900 -0.110 0.000 1.004 166 G CA -0.201 44.982 45.100 0.138 0.000 0.853 166 G HN 0.315 nan 8.290 nan 0.000 0.501 167 L N 0.306 121.324 121.223 -0.340 0.000 2.393 167 L HA 0.844 5.195 4.340 0.019 0.000 0.260 167 L C -0.927 175.745 176.870 -0.329 0.000 1.002 167 L CA -1.174 53.378 54.840 -0.479 0.000 0.818 167 L CB 2.635 44.176 42.059 -0.864 0.000 1.369 167 L HN 0.033 nan 8.230 nan 0.000 0.412 168 A N 1.535 124.181 122.820 -0.291 0.000 2.500 168 A HA 0.399 4.730 4.320 0.019 0.000 0.288 168 A C -2.036 175.460 177.584 -0.146 0.000 1.045 168 A CA -0.361 51.562 52.037 -0.189 0.000 0.830 168 A CB 0.797 19.696 19.000 -0.168 0.000 1.337 168 A HN 0.534 nan 8.150 nan 0.000 0.400 169 Y N 4.053 124.222 120.300 -0.219 0.000 2.477 169 Y HA 0.495 5.056 4.550 0.018 0.000 0.349 169 Y C 0.271 176.056 175.900 -0.192 0.000 0.977 169 Y CA -0.743 57.238 58.100 -0.198 0.000 1.214 169 Y CB 0.710 39.062 38.460 -0.181 0.000 1.124 169 Y HN 0.569 nan 8.280 nan 0.000 0.521 170 L N 5.275 126.093 121.223 -0.674 0.000 2.737 170 L HA 0.144 4.495 4.340 0.019 0.000 0.236 170 L C 0.053 176.280 176.870 -1.072 0.000 1.219 170 L CA -0.009 54.441 54.840 -0.650 0.000 1.021 170 L CB -0.816 40.951 42.059 -0.486 0.000 1.291 170 L HN 0.627 nan 8.230 nan 0.000 0.470 171 E N -0.489 118.728 120.200 -1.638 0.000 9.238 171 E HA -0.262 4.100 4.350 0.019 0.000 0.434 171 E C 0.150 176.294 176.600 -0.760 0.000 1.429 171 E CA 0.639 56.216 56.400 -1.372 0.000 2.485 171 E CB -0.514 28.107 29.700 -1.799 0.000 1.045 171 E HN 0.428 nan 8.360 nan 0.000 0.377 172 H N -0.453 118.450 119.070 -0.278 0.000 2.690 172 H HA -0.205 4.363 4.556 0.020 0.000 0.309 172 H C 0.698 176.001 175.328 -0.041 0.000 1.138 172 H CA 1.389 57.379 56.048 -0.098 0.000 1.142 172 H CB -2.123 27.609 29.762 -0.050 0.000 1.410 172 H HN 0.700 nan 8.280 nan 0.000 0.409 173 N N -0.179 118.621 118.700 0.167 0.000 2.727 173 N HA -0.204 4.548 4.740 0.019 0.000 0.249 173 N C -1.351 174.288 175.510 0.216 0.000 1.048 173 N CA 0.957 54.161 53.050 0.256 0.000 0.714 173 N CB -0.329 38.197 38.487 0.066 0.000 0.959 173 N HN 0.458 nan 8.380 nan 0.000 0.544 174 N N 0.450 119.164 118.700 0.022 0.000 2.407 174 N HA 0.507 5.258 4.740 0.019 0.000 0.277 174 N C -1.133 174.349 175.510 -0.046 0.000 0.995 174 N CA -0.418 52.640 53.050 0.013 0.000 0.903 174 N CB 1.582 40.076 38.487 0.011 0.000 1.218 174 N HN 0.229 nan 8.380 nan 0.000 0.487 175 L N 1.922 123.181 121.223 0.060 0.000 2.362 175 L HA 0.588 4.939 4.340 0.019 0.000 0.271 175 L C -1.178 175.635 176.870 -0.095 0.000 1.002 175 L CA -0.609 54.205 54.840 -0.042 0.000 0.818 175 L CB 1.550 43.539 42.059 -0.117 0.000 1.298 175 L HN 0.398 nan 8.230 nan 0.000 0.420 176 L N 4.444 125.573 121.223 -0.156 0.000 2.272 176 L HA 0.797 5.148 4.340 0.019 0.000 0.289 176 L C -0.365 176.401 176.870 -0.175 0.000 1.032 176 L CA -0.526 54.236 54.840 -0.130 0.000 0.810 176 L CB 1.472 43.452 42.059 -0.132 0.000 1.205 176 L HN 0.793 nan 8.230 nan 0.000 0.422 177 A N 3.350 126.106 122.820 -0.106 0.000 2.386 177 A HA 0.947 5.279 4.320 0.019 0.000 0.311 177 A C -0.924 176.670 177.584 0.016 0.000 1.068 177 A CA -0.406 51.585 52.037 -0.076 0.000 0.743 177 A CB 1.901 20.863 19.000 -0.064 0.000 1.258 177 A HN 0.751 nan 8.150 nan 0.000 0.429 178 A N 0.868 123.743 122.820 0.091 0.000 2.515 178 A HA 0.923 5.254 4.320 0.019 0.000 0.298 178 A C 0.658 178.300 177.584 0.097 0.000 1.059 178 A CA 0.335 52.423 52.037 0.084 0.000 0.698 178 A CB 0.808 19.846 19.000 0.063 0.000 1.289 178 A HN 2.870 nan 8.150 nan 0.000 0.404 179 G N 1.475 110.295 108.800 0.034 0.000 2.556 179 G HA2 -0.308 3.664 3.960 0.019 0.000 0.283 179 G HA3 -0.308 3.664 3.960 0.019 0.000 0.283 179 G C 0.882 175.744 174.900 -0.064 0.000 1.177 179 G CA 1.348 46.431 45.100 -0.028 0.000 0.978 179 G HN 1.546 nan 8.290 nan 0.000 0.554 180 E N -0.136 119.950 120.200 -0.190 0.000 2.005 180 E HA -0.115 4.246 4.350 0.019 0.000 0.198 180 E C 2.311 178.859 176.600 -0.087 0.000 1.010 180 E CA 1.746 58.028 56.400 -0.196 0.000 0.825 180 E CB -0.551 28.939 29.700 -0.350 0.000 0.769 180 E HN 0.607 nan 8.360 nan 0.000 0.456 181 F N 1.415 121.372 119.950 0.011 0.000 2.090 181 F HA -0.348 4.186 4.527 0.012 0.000 0.291 181 F C 2.445 178.249 175.800 0.007 0.000 1.046 181 F CA 1.224 59.223 58.000 -0.002 0.000 1.290 181 F CB -0.834 38.084 39.000 -0.138 0.000 1.021 181 F HN -0.059 nan 8.300 nan 0.000 0.493 182 V N -0.660 119.353 119.914 0.166 0.000 2.439 182 V HA -0.316 3.816 4.120 0.019 0.000 0.253 182 V C 1.721 177.889 176.094 0.123 0.000 1.074 182 V CA 2.171 64.536 62.300 0.109 0.000 1.076 182 V CB -0.929 30.936 31.823 0.069 0.000 0.664 182 V HN 0.554 nan 8.190 nan 0.000 0.461 183 S N -2.055 113.723 115.700 0.130 0.000 2.730 183 S HA 0.243 4.725 4.470 0.019 0.000 0.244 183 S C 0.453 175.141 174.600 0.146 0.000 1.022 183 S CA -0.506 57.766 58.200 0.119 0.000 1.014 183 S CB -0.144 63.101 63.200 0.075 0.000 0.963 183 S HN 0.514 nan 8.310 nan 0.000 0.540 184 K N 2.928 123.466 120.400 0.231 0.000 2.419 184 K HA 0.207 4.538 4.320 0.019 0.000 0.282 184 K C -1.866 174.820 176.600 0.142 0.000 1.056 184 K CA -1.545 54.885 56.287 0.239 0.000 1.035 184 K CB 0.388 33.172 32.500 0.473 0.000 0.921 184 K HN -0.065 nan 8.250 nan 0.000 0.472 185 P HA -0.299 nan 4.420 nan 0.000 0.219 185 P C 0.273 177.520 177.300 -0.087 0.000 1.159 185 P CA 1.727 64.826 63.100 -0.001 0.000 0.944 185 P CB 0.149 31.843 31.700 -0.011 0.000 0.792 186 E N -1.479 118.555 120.200 -0.276 0.000 2.200 186 E HA -0.216 4.146 4.350 0.019 0.000 0.211 186 E C 0.803 177.135 176.600 -0.445 0.000 1.048 186 E CA 1.542 57.646 56.400 -0.494 0.000 0.851 186 E CB -0.983 28.136 29.700 -0.969 0.000 0.747 186 E HN 0.439 nan 8.360 nan 0.000 0.462 187 F N 0.048 120.027 119.950 0.049 0.000 2.883 187 F HA 0.297 4.833 4.527 0.015 0.000 0.312 187 F C 1.142 177.088 175.800 0.242 0.000 1.246 187 F CA -0.450 57.567 58.000 0.030 0.000 1.238 187 F CB 0.425 39.147 39.000 -0.464 0.000 1.195 187 F HN -0.200 nan 8.300 nan 0.000 0.526 188 Q N -0.017 119.984 119.800 0.335 0.000 2.384 188 Q HA 0.038 4.390 4.340 0.019 0.000 0.207 188 Q C 0.756 176.890 176.000 0.224 0.000 0.904 188 Q CA 0.642 56.590 55.803 0.241 0.000 0.933 188 Q CB 0.101 28.920 28.738 0.135 0.000 1.077 188 Q HN 0.471 nan 8.270 nan 0.000 0.522 189 D N -0.230 120.316 120.400 0.243 0.000 2.325 189 D HA 0.087 4.739 4.640 0.019 0.000 0.225 189 D C -0.409 175.843 176.300 -0.081 0.000 1.096 189 D CA 0.161 54.176 54.000 0.025 0.000 0.844 189 D CB 0.147 40.881 40.800 -0.110 0.000 0.925 189 D HN 0.054 nan 8.370 nan 0.000 0.513 190 F N 0.499 120.506 119.950 0.096 0.000 2.483 190 F HA 0.224 4.765 4.527 0.023 0.000 0.329 190 F C 1.096 176.945 175.800 0.081 0.000 1.064 190 F CA -1.428 56.637 58.000 0.108 0.000 0.986 190 F CB 0.609 39.691 39.000 0.138 0.000 1.218 190 F HN -0.343 nan 8.300 nan 0.000 0.484 191 N N 2.297 121.149 118.700 0.252 0.000 3.050 191 N HA 0.156 4.908 4.740 0.019 0.000 0.289 191 N C -0.557 175.039 175.510 0.142 0.000 1.209 191 N CA 0.047 53.188 53.050 0.152 0.000 1.154 191 N CB -0.613 37.938 38.487 0.107 0.000 1.444 191 N HN 0.482 nan 8.380 nan 0.000 0.529 192 I N 2.375 123.034 120.570 0.147 0.000 2.828 192 I HA -0.107 4.075 4.170 0.019 0.000 0.292 192 I C 0.375 176.525 176.117 0.055 0.000 1.206 192 I CA 0.624 61.976 61.300 0.086 0.000 1.420 192 I CB 0.184 38.237 38.000 0.089 0.000 1.368 192 I HN 0.302 nan 8.210 nan 0.000 0.556 193 I N 6.873 127.459 120.570 0.027 0.000 2.359 193 I HA 0.195 4.376 4.170 0.019 0.000 0.284 193 I C 0.416 176.542 176.117 0.014 0.000 1.018 193 I CA -0.484 60.831 61.300 0.026 0.000 1.173 193 I CB 1.097 39.111 38.000 0.023 0.000 1.326 193 I HN 0.599 nan 8.210 nan 0.000 0.462 194 E N 6.830 127.046 120.200 0.026 0.000 2.360 194 E HA 0.207 4.569 4.350 0.019 0.000 0.269 194 E C -0.851 175.765 176.600 0.028 0.000 1.022 194 E CA -0.432 55.984 56.400 0.027 0.000 0.887 194 E CB 0.817 30.538 29.700 0.034 0.000 0.990 194 E HN 0.368 nan 8.360 nan 0.000 0.426 195 I N 7.172 127.758 120.570 0.028 0.000 2.330 195 I HA 0.266 4.447 4.170 0.019 0.000 0.289 195 I C -2.023 174.124 176.117 0.049 0.000 1.001 195 I CA -2.775 58.547 61.300 0.036 0.000 1.193 195 I CB 0.690 38.704 38.000 0.023 0.000 1.345 195 I HN 0.495 nan 8.210 nan 0.000 0.461 196 P HA 0.067 nan 4.420 nan 0.000 0.269 196 P C 0.793 178.134 177.300 0.068 0.000 1.209 196 P CA -0.089 63.045 63.100 0.057 0.000 0.776 196 P CB 0.982 32.716 31.700 0.056 0.000 0.876 197 E N 2.610 122.843 120.200 0.056 0.000 2.082 197 E HA -0.327 4.034 4.350 0.019 0.000 0.215 197 E C 1.097 177.745 176.600 0.080 0.000 1.048 197 E CA 1.916 58.350 56.400 0.058 0.000 0.869 197 E CB -0.969 28.756 29.700 0.040 0.000 0.773 197 E HN 0.467 nan 8.360 nan 0.000 0.466 198 E N 1.050 121.295 120.200 0.075 0.000 2.267 198 E HA -0.156 4.205 4.350 0.019 0.000 0.197 198 E C 1.140 177.837 176.600 0.162 0.000 0.998 198 E CA 1.558 58.010 56.400 0.086 0.000 0.830 198 E CB -0.162 29.567 29.700 0.049 0.000 0.751 198 E HN 0.550 nan 8.360 nan 0.000 0.491 199 E N 0.183 120.500 120.200 0.194 0.000 2.569 199 E HA 0.094 4.455 4.350 0.019 0.000 0.205 199 E C 0.820 177.563 176.600 0.238 0.000 1.006 199 E CA 0.331 56.943 56.400 0.353 0.000 0.985 199 E CB 0.440 30.330 29.700 0.316 0.000 1.060 199 E HN 0.297 nan 8.360 nan 0.000 0.460 200 S N 0.118 115.919 115.700 0.169 0.000 2.465 200 S HA -0.239 4.242 4.470 0.019 0.000 0.241 200 S C 1.867 176.511 174.600 0.073 0.000 1.000 200 S CA 0.620 58.881 58.200 0.101 0.000 0.964 200 S CB -0.352 62.904 63.200 0.093 0.000 0.763 200 S HN 0.464 nan 8.310 nan 0.000 0.512 201 Y N 2.552 122.816 120.300 -0.059 0.000 2.293 201 Y HA 0.250 4.809 4.550 0.014 0.000 0.291 201 Y C 2.360 178.046 175.900 -0.357 0.000 1.137 201 Y CA 0.362 58.350 58.100 -0.187 0.000 1.202 201 Y CB -0.834 37.515 38.460 -0.185 0.000 0.990 201 Y HN 0.347 nan 8.280 nan 0.000 0.537 202 A N 0.007 122.518 122.820 -0.515 0.000 2.239 202 A HA 0.210 4.541 4.320 0.019 0.000 0.209 202 A C 2.164 179.567 177.584 -0.301 0.000 1.171 202 A CA 0.870 52.590 52.037 -0.529 0.000 0.768 202 A CB -1.222 17.575 19.000 -0.337 0.000 0.790 202 A HN 0.515 nan 8.150 nan 0.000 0.478 203 A N 0.041 122.720 122.820 -0.235 0.000 2.119 203 A HA -0.032 4.299 4.320 0.019 0.000 0.217 203 A C 1.138 178.592 177.584 -0.216 0.000 1.153 203 A CA 0.788 52.725 52.037 -0.167 0.000 0.692 203 A CB -0.312 18.632 19.000 -0.093 0.000 0.799 203 A HN 0.463 nan 8.150 nan 0.000 0.458 204 N N 0.324 118.838 118.700 -0.309 0.000 2.589 204 N HA 0.346 5.098 4.740 0.019 0.000 0.232 204 N C -1.157 174.177 175.510 -0.293 0.000 1.015 204 N CA -0.206 52.665 53.050 -0.299 0.000 0.931 204 N CB -0.018 38.256 38.487 -0.356 0.000 1.150 204 N HN 0.249 nan 8.380 nan 0.000 0.512 205 C N 2.582 121.763 119.300 -0.198 0.000 2.973 205 C HA 0.704 5.176 4.460 0.019 0.000 0.329 205 C C -0.074 174.863 174.990 -0.088 0.000 1.327 205 C CA -0.967 57.961 59.018 -0.149 0.000 1.632 205 C CB 1.021 28.676 27.740 -0.142 0.000 2.098 205 C HN 0.681 nan 8.230 nan 0.000 0.469 206 I N -1.175 119.365 120.570 -0.049 0.000 2.647 206 I HA 0.576 4.757 4.170 0.019 0.000 0.295 206 I C -1.372 174.761 176.117 0.026 0.000 1.078 206 I CA -0.508 60.803 61.300 0.019 0.000 1.048 206 I CB 1.485 39.512 38.000 0.045 0.000 1.239 206 I HN 0.852 nan 8.210 nan 0.000 0.421 207 W N 6.837 128.069 121.300 -0.113 0.000 2.335 207 W HA 0.710 5.380 4.660 0.017 0.000 0.307 207 W C -1.690 174.815 176.519 -0.024 0.000 1.117 207 W CA -0.518 56.717 57.345 -0.183 0.000 1.228 207 W CB 1.371 30.658 29.460 -0.289 0.000 1.240 207 W HN 0.353 nan 8.180 nan 0.000 0.468 208 V N 7.673 127.213 119.914 -0.622 0.000 2.482 208 V HA 0.147 4.278 4.120 0.019 0.000 0.295 208 V C -0.290 175.171 176.094 -1.054 0.000 1.026 208 V CA -1.295 60.683 62.300 -0.536 0.000 0.856 208 V CB 1.349 33.035 31.823 -0.229 0.000 1.001 208 V HN 0.662 nan 8.190 nan 0.000 0.424 209 N N 4.929 122.824 118.700 -1.343 0.000 2.696 209 N HA -0.205 4.546 4.740 0.019 0.000 0.271 209 N C 0.817 175.851 175.510 -0.792 0.000 0.997 209 N CA 1.238 53.717 53.050 -0.952 0.000 0.801 209 N CB -0.383 37.870 38.487 -0.390 0.000 0.913 209 N HN 0.889 nan 8.380 nan 0.000 0.557 210 E N -3.303 116.214 120.200 -1.139 0.000 3.799 210 E HA -0.257 4.105 4.350 0.019 0.000 0.320 210 E C 0.038 176.484 176.600 -0.256 0.000 0.760 210 E CA 1.246 57.445 56.400 -0.335 0.000 1.153 210 E CB -0.562 29.145 29.700 0.013 0.000 1.589 210 E HN 0.624 nan 8.360 nan 0.000 0.448 211 R N -0.008 120.206 120.500 -0.476 0.000 2.643 211 R HA 0.674 5.026 4.340 0.019 0.000 0.272 211 R C 0.235 176.320 176.300 -0.359 0.000 0.995 211 R CA -0.766 55.171 56.100 -0.272 0.000 1.032 211 R CB 1.435 31.589 30.300 -0.244 0.000 1.126 211 R HN -0.107 nan 8.270 nan 0.000 0.505 212 V N 3.269 123.056 119.914 -0.213 0.000 2.524 212 V HA 0.382 4.513 4.120 0.019 0.000 0.297 212 V C -0.055 175.964 176.094 -0.124 0.000 1.035 212 V CA -0.634 61.536 62.300 -0.216 0.000 0.867 212 V CB 1.900 33.568 31.823 -0.258 0.000 1.004 212 V HN 0.555 nan 8.190 nan 0.000 0.426 213 I N 6.693 127.199 120.570 -0.107 0.000 2.353 213 I HA 0.611 4.793 4.170 0.019 0.000 0.293 213 I C 0.094 176.186 176.117 -0.042 0.000 0.992 213 I CA -0.193 61.074 61.300 -0.055 0.000 1.268 213 I CB 1.350 39.329 38.000 -0.036 0.000 1.387 213 I HN 0.701 nan 8.210 nan 0.000 0.478 214 M N 7.345 126.930 119.600 -0.025 0.000 2.618 214 M HA 0.690 5.182 4.480 0.019 0.000 0.281 214 M C -2.967 173.328 176.300 -0.007 0.000 1.267 214 M CA -1.976 53.293 55.300 -0.051 0.000 0.845 214 M CB 2.567 35.138 32.600 -0.050 0.000 1.732 214 M HN 0.035 nan 8.290 nan 0.000 0.461 215 P HA 0.223 nan 4.420 nan 0.000 0.272 215 P C -0.869 176.575 177.300 0.239 0.000 1.223 215 P CA -0.083 63.069 63.100 0.086 0.000 0.784 215 P CB 0.643 32.353 31.700 0.016 0.000 0.923 216 A N 1.324 124.308 122.820 0.273 0.000 2.340 216 A HA 0.555 4.886 4.320 0.019 0.000 0.268 216 A C 1.233 179.003 177.584 0.310 0.000 1.100 216 A CA 0.283 52.464 52.037 0.238 0.000 0.803 216 A CB -0.758 18.331 19.000 0.149 0.000 1.043 216 A HN 0.841 nan 8.150 nan 0.000 0.488 217 G N -0.614 108.277 108.800 0.151 0.000 2.131 217 G HA2 -0.188 3.784 3.960 0.019 0.000 0.223 217 G HA3 -0.188 3.784 3.960 0.019 0.000 0.223 217 G C -0.355 174.299 174.900 -0.410 0.000 0.990 217 G CA 0.496 45.532 45.100 -0.107 0.000 0.671 217 G HN 0.914 nan 8.290 nan 0.000 0.521 218 Y N 0.140 120.476 120.300 0.060 0.000 2.562 218 Y HA 0.342 4.904 4.550 0.020 0.000 0.363 218 Y C -0.844 175.079 175.900 0.039 0.000 0.991 218 Y CA -1.844 56.289 58.100 0.056 0.000 1.121 218 Y CB 1.142 39.644 38.460 0.069 0.000 1.159 218 Y HN 0.088 nan 8.280 nan 0.000 0.651 219 P HA -0.264 nan 4.420 nan 0.000 0.212 219 P C 1.069 178.411 177.300 0.070 0.000 1.178 219 P CA 1.900 65.038 63.100 0.064 0.000 0.915 219 P CB 0.468 32.183 31.700 0.025 0.000 0.788 220 R N -0.461 120.078 120.500 0.065 0.000 2.122 220 R HA -0.127 4.224 4.340 0.019 0.000 0.236 220 R C 2.590 178.932 176.300 0.071 0.000 1.129 220 R CA 2.387 58.524 56.100 0.061 0.000 0.925 220 R CB -2.087 28.249 30.300 0.060 0.000 0.850 220 R HN 0.234 nan 8.270 nan 0.000 0.431 221 T N 1.237 115.847 114.554 0.094 0.000 2.684 221 T HA -0.184 4.178 4.350 0.019 0.000 0.267 221 T C 1.842 176.585 174.700 0.071 0.000 1.036 221 T CA 1.403 63.551 62.100 0.080 0.000 1.148 221 T CB -0.275 68.649 68.868 0.093 0.000 0.863 221 T HN 0.250 nan 8.240 nan 0.000 0.436 222 R N 1.368 121.922 120.500 0.090 0.000 2.094 222 R HA -0.167 4.184 4.340 0.019 0.000 0.239 222 R C 2.238 178.577 176.300 0.065 0.000 1.137 222 R CA 2.160 58.306 56.100 0.076 0.000 0.943 222 R CB -0.738 29.614 30.300 0.087 0.000 0.850 222 R HN 0.331 nan 8.270 nan 0.000 0.433 223 E N 1.022 121.258 120.200 0.060 0.000 2.033 223 E HA -0.200 4.162 4.350 0.019 0.000 0.199 223 E C 1.935 178.568 176.600 0.055 0.000 1.011 223 E CA 2.303 58.734 56.400 0.051 0.000 0.815 223 E CB -0.196 29.529 29.700 0.043 0.000 0.755 223 E HN 0.418 nan 8.360 nan 0.000 0.451 224 K N -0.124 120.309 120.400 0.055 0.000 2.127 224 K HA -0.183 4.149 4.320 0.019 0.000 0.208 224 K C 2.308 178.958 176.600 0.083 0.000 1.047 224 K CA 1.845 58.167 56.287 0.059 0.000 0.927 224 K CB -0.389 32.143 32.500 0.053 0.000 0.716 224 K HN 0.267 nan 8.250 nan 0.000 0.450 225 I N 0.719 121.345 120.570 0.094 0.000 2.163 225 I HA -0.260 3.921 4.170 0.019 0.000 0.240 225 I C 2.576 178.805 176.117 0.186 0.000 1.081 225 I CA 1.149 62.541 61.300 0.154 0.000 1.353 225 I CB -0.571 37.487 38.000 0.097 0.000 1.054 225 I HN 0.156 nan 8.210 nan 0.000 0.407 226 A N 0.971 123.861 122.820 0.116 0.000 1.940 226 A HA -0.293 4.038 4.320 0.019 0.000 0.219 226 A C 2.306 179.926 177.584 0.061 0.000 1.176 226 A CA 2.138 54.229 52.037 0.089 0.000 0.631 226 A CB -0.686 18.349 19.000 0.058 0.000 0.814 226 A HN 0.345 nan 8.150 nan 0.000 0.446 227 R N 0.124 120.658 120.500 0.056 0.000 2.143 227 R HA -0.185 4.167 4.340 0.019 0.000 0.239 227 R C 1.720 178.023 176.300 0.004 0.000 1.126 227 R CA 2.369 58.488 56.100 0.031 0.000 0.927 227 R CB -1.021 29.303 30.300 0.040 0.000 0.860 227 R HN 0.487 nan 8.270 nan 0.000 0.433 228 L N -0.397 120.835 121.223 0.015 0.000 2.651 228 L HA 0.015 4.367 4.340 0.019 0.000 0.236 228 L C 1.339 178.059 176.870 -0.249 0.000 1.173 228 L CA 0.860 55.646 54.840 -0.089 0.000 0.843 228 L CB -0.600 41.442 42.059 -0.028 0.000 0.964 228 L HN 0.798 nan 8.230 nan 0.000 0.454 229 G N -1.785 106.935 108.800 -0.134 0.000 2.132 229 G HA2 -0.298 3.673 3.960 0.019 0.000 0.234 229 G HA3 -0.298 3.673 3.960 0.019 0.000 0.234 229 G C -0.119 174.703 174.900 -0.131 0.000 0.989 229 G CA -0.493 44.526 45.100 -0.135 0.000 0.676 229 G HN 0.249 nan 8.290 nan 0.000 0.522 230 Y N -0.541 119.779 120.300 0.033 0.000 2.304 230 Y HA 0.567 5.130 4.550 0.021 0.000 0.328 230 Y C 1.128 177.022 175.900 -0.011 0.000 1.123 230 Y CA -1.075 57.036 58.100 0.019 0.000 1.218 230 Y CB 0.837 39.314 38.460 0.028 0.000 1.207 230 Y HN 0.127 nan 8.280 nan 0.000 0.495 231 R N 2.485 123.065 120.500 0.133 0.000 2.853 231 R HA 0.222 4.574 4.340 0.019 0.000 0.238 231 R C -1.254 175.065 176.300 0.032 0.000 1.538 231 R CA 0.001 56.129 56.100 0.047 0.000 1.166 231 R CB -1.073 29.228 30.300 0.001 0.000 1.201 231 R HN 0.526 nan 8.270 nan 0.000 0.606 232 V N 5.629 125.573 119.914 0.051 0.000 2.872 232 V HA 0.068 4.199 4.120 0.019 0.000 0.307 232 V C 0.797 176.891 176.094 0.001 0.000 1.072 232 V CA 0.318 62.633 62.300 0.025 0.000 1.148 232 V CB 0.660 32.510 31.823 0.044 0.000 0.954 232 V HN 0.585 nan 8.190 nan 0.000 0.490 233 I N 3.699 124.261 120.570 -0.013 0.000 2.500 233 I HA 0.377 4.558 4.170 0.019 0.000 0.286 233 I C -0.223 175.898 176.117 0.007 0.000 1.063 233 I CA -0.408 60.885 61.300 -0.012 0.000 1.062 233 I CB 1.819 39.794 38.000 -0.040 0.000 1.223 233 I HN 0.618 nan 8.210 nan 0.000 0.435 234 E N 5.432 125.648 120.200 0.027 0.000 2.227 234 E HA 0.567 4.928 4.350 0.019 0.000 0.282 234 E C -1.110 175.528 176.600 0.063 0.000 1.015 234 E CA -0.597 55.835 56.400 0.054 0.000 0.823 234 E CB 2.655 32.397 29.700 0.068 0.000 1.081 234 E HN 0.230 nan 8.360 nan 0.000 0.396 235 V N 2.670 122.636 119.914 0.086 0.000 2.623 235 V HA 0.091 4.223 4.120 0.019 0.000 0.304 235 V C -0.668 175.502 176.094 0.128 0.000 1.054 235 V CA -0.980 61.382 62.300 0.103 0.000 0.882 235 V CB 2.051 33.953 31.823 0.132 0.000 1.002 235 V HN 0.647 nan 8.190 nan 0.000 0.424 236 D N 3.029 123.507 120.400 0.131 0.000 2.343 236 D HA 0.314 4.966 4.640 0.019 0.000 0.255 236 D C 1.023 177.436 176.300 0.187 0.000 1.187 236 D CA 0.407 54.504 54.000 0.161 0.000 0.875 236 D CB 1.508 42.384 40.800 0.127 0.000 1.136 236 D HN 0.757 nan 8.370 nan 0.000 0.469 237 T N -0.519 114.182 114.554 0.246 0.000 3.084 237 T HA 0.047 4.408 4.350 0.019 0.000 0.270 237 T C 1.779 176.687 174.700 0.346 0.000 1.008 237 T CA 0.341 62.642 62.100 0.336 0.000 0.900 237 T CB -0.309 68.725 68.868 0.277 0.000 1.084 237 T HN 0.284 nan 8.240 nan 0.000 0.538 238 S N 2.897 118.724 115.700 0.211 0.000 2.426 238 S HA -0.359 4.122 4.470 0.019 0.000 0.253 238 S C 1.757 176.376 174.600 0.033 0.000 1.104 238 S CA 1.824 60.074 58.200 0.084 0.000 1.158 238 S CB -0.860 62.373 63.200 0.055 0.000 1.043 238 S HN 0.537 nan 8.310 nan 0.000 0.443 239 E N 0.554 120.759 120.200 0.008 0.000 2.265 239 E HA -0.065 4.297 4.350 0.019 0.000 0.196 239 E C 1.679 178.114 176.600 -0.276 0.000 0.996 239 E CA 1.110 57.414 56.400 -0.161 0.000 0.832 239 E CB -0.417 29.122 29.700 -0.269 0.000 0.756 239 E HN 0.884 nan 8.360 nan 0.000 0.491 240 Y N 0.135 120.501 120.300 0.110 0.000 2.476 240 Y HA 0.112 4.672 4.550 0.016 0.000 0.283 240 Y C 2.457 178.468 175.900 0.186 0.000 1.109 240 Y CA 0.325 58.558 58.100 0.221 0.000 1.246 240 Y CB -0.077 38.561 38.460 0.296 0.000 1.068 240 Y HN -0.072 nan 8.280 nan 0.000 0.552 241 R N 1.354 121.963 120.500 0.181 0.000 2.127 241 R HA -0.169 4.182 4.340 0.019 0.000 0.238 241 R C 1.656 177.932 176.300 -0.040 0.000 1.134 241 R CA 1.498 57.563 56.100 -0.058 0.000 0.975 241 R CB -0.076 29.933 30.300 -0.486 0.000 0.865 241 R HN 0.234 nan 8.270 nan 0.000 0.447 242 K N 0.411 120.800 120.400 -0.018 0.000 2.280 242 K HA -0.105 4.226 4.320 0.019 0.000 0.202 242 K C 1.252 177.869 176.600 0.027 0.000 1.047 242 K CA 1.409 57.686 56.287 -0.016 0.000 0.942 242 K CB -0.021 32.460 32.500 -0.032 0.000 0.739 242 K HN 0.470 nan 8.250 nan 0.000 0.457 243 I N -2.347 118.276 120.570 0.088 0.000 3.326 243 I HA 0.211 4.393 4.170 0.019 0.000 0.336 243 I C -1.307 174.871 176.117 0.101 0.000 1.543 243 I CA -0.587 60.787 61.300 0.123 0.000 1.013 243 I CB 0.352 38.472 38.000 0.201 0.000 1.468 243 I HN -0.058 nan 8.210 nan 0.000 0.515 244 D N 1.113 121.548 120.400 0.058 0.000 2.772 244 D HA -0.145 4.506 4.640 0.019 0.000 0.233 244 D C 0.469 176.713 176.300 -0.094 0.000 1.143 244 D CA 1.177 55.186 54.000 0.016 0.000 0.700 244 D CB -1.337 39.454 40.800 -0.014 0.000 1.076 244 D HN 0.759 nan 8.370 nan 0.000 0.430 245 G N -1.037 107.769 108.800 0.010 0.000 2.482 245 G HA2 0.732 4.703 3.960 0.019 0.000 0.317 245 G HA3 0.732 4.703 3.960 0.019 0.000 0.317 245 G C 0.148 175.162 174.900 0.191 0.000 1.241 245 G CA 0.017 45.010 45.100 -0.179 0.000 0.967 245 G HN 0.375 nan 8.290 nan 0.000 0.482 246 G N -1.172 107.633 108.800 0.007 0.000 2.827 246 G HA2 0.589 4.560 3.960 0.019 0.000 0.296 246 G HA3 0.589 4.560 3.960 0.019 0.000 0.296 246 G C 1.111 175.918 174.900 -0.154 0.000 1.362 246 G CA 0.441 45.512 45.100 -0.049 0.000 0.809 246 G HN 1.357 nan 8.290 nan 0.000 0.522 247 V N -0.918 118.875 119.914 -0.203 0.000 2.324 247 V HA -0.160 3.972 4.120 0.019 0.000 0.250 247 V C 2.823 178.894 176.094 -0.039 0.000 1.060 247 V CA 3.062 65.268 62.300 -0.156 0.000 1.042 247 V CB -1.236 30.576 31.823 -0.019 0.000 0.650 247 V HN 1.055 nan 8.190 nan 0.000 0.450 248 S N -0.090 115.573 115.700 -0.062 0.000 2.368 248 S HA -0.210 4.272 4.470 0.019 0.000 0.224 248 S C 1.981 176.584 174.600 0.004 0.000 1.029 248 S CA 1.558 59.749 58.200 -0.016 0.000 0.988 248 S CB -1.322 61.849 63.200 -0.049 0.000 0.838 248 S HN 0.702 nan 8.310 nan 0.000 0.462 249 C N 1.973 121.252 119.300 -0.034 0.000 2.413 249 C HA 0.101 4.572 4.460 0.019 0.000 0.277 249 C C 2.534 177.638 174.990 0.190 0.000 1.265 249 C CA 0.833 59.861 59.018 0.016 0.000 1.752 249 C CB -1.493 26.129 27.740 -0.196 0.000 1.998 249 C HN 0.619 nan 8.230 nan 0.000 0.489 250 M N 1.505 121.178 119.600 0.122 0.000 2.696 250 M HA 0.048 4.540 4.480 0.019 0.000 0.220 250 M C 0.478 176.892 176.300 0.189 0.000 1.133 250 M CA 0.464 55.814 55.300 0.084 0.000 1.016 250 M CB -0.555 31.816 32.600 -0.382 0.000 1.740 250 M HN 0.611 nan 8.290 nan 0.000 0.502 251 S N -0.809 114.989 115.700 0.164 0.000 2.597 251 S HA 0.586 5.068 4.470 0.019 0.000 0.274 251 S C -1.476 173.156 174.600 0.055 0.000 1.132 251 S CA -1.212 57.061 58.200 0.122 0.000 0.835 251 S CB 1.519 64.792 63.200 0.121 0.000 1.092 251 S HN 0.047 nan 8.310 nan 0.000 0.457 252 L N 1.514 122.750 121.223 0.021 0.000 2.322 252 L HA 0.675 5.026 4.340 0.019 0.000 0.281 252 L C -0.171 176.627 176.870 -0.119 0.000 1.014 252 L CA -0.256 54.607 54.840 0.037 0.000 0.815 252 L CB 1.473 43.623 42.059 0.151 0.000 1.247 252 L HN 0.838 nan 8.230 nan 0.000 0.421 253 R N 4.735 125.095 120.500 -0.234 0.000 2.480 253 R HA 0.798 5.150 4.340 0.019 0.000 0.306 253 R C -1.187 174.658 176.300 -0.758 0.000 0.958 253 R CA -0.469 55.173 56.100 -0.764 0.000 0.861 253 R CB 1.733 31.390 30.300 -1.070 0.000 1.171 253 R HN 0.507 nan 8.270 nan 0.000 0.445 254 F N 0.000 119.600 119.950 -0.584 0.000 2.286 254 F HA 0.000 4.538 4.527 0.018 0.000 0.279 254 F CA 0.000 57.937 58.000 -0.104 0.000 1.383 254 F CB 0.000 39.038 39.000 0.063 0.000 1.145 254 F HN 0.000 nan 8.300 nan 0.000 0.574