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 3c3c_1_A DATA FIRST_RESID 1 DATA SEQUENCE SLSNKLTLDK LDVKGKRVVM RVDFNVPMKN NQITNNQRIK AAVPSIKFCL DATA SEQUENCE DNGAKSVVLM SHLGRPDGVP MPDKYSLEPV AVELKSLLGK DVLFLKDCVG DATA SEQUENCE PEVEKACANP AAGSVILLEN LRFHVEEEGK GKDASGNKVK AEPAKIEAFR DATA SEQUENCE ASLSKLGDVY VNDAFGTAHR AHSSMVGVNL PQKAGGFLMK KELNYFAKAL DATA SEQUENCE ESPERPFLAI LGGAKVADKI QLINNMLDKV NEMIIGGGMA FTFLKVLNNM DATA SEQUENCE EIGTSLFDEE GAKIVKDLMS KAEKNGVKIT LPVDFVTADK FDENAKTGQA DATA SEQUENCE TVASGIPAGW MGLDCGPESS KKYAEAVTRA KQIVWNGPVG VFEWEAFARG DATA SEQUENCE TKALMDEVVK ATSRGCITII GGXXXXXXXX XXXXXDKVSH VSTGGGASLE DATA SEQUENCE LLEGKVLPGV DALSNI 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.619 174.600 0.031 0.000 1.055 1 S CA 0.000 58.219 58.200 0.032 0.000 1.107 1 S CB 0.000 63.221 63.200 0.034 0.000 0.593 2 L N 2.460 123.695 121.223 0.020 0.000 3.298 2 L HA 0.353 4.696 4.340 0.004 0.000 0.296 2 L C 1.968 178.844 176.870 0.011 0.000 1.237 2 L CA 0.757 55.609 54.840 0.020 0.000 1.038 2 L CB 0.518 42.590 42.059 0.021 0.000 1.423 2 L HN 0.803 nan 8.230 nan 0.000 0.605 3 S N -0.742 114.962 115.700 0.006 0.000 2.400 3 S HA -0.144 4.328 4.470 0.004 0.000 0.232 3 S C 1.644 176.248 174.600 0.007 0.000 1.025 3 S CA 1.780 59.981 58.200 0.002 0.000 0.993 3 S CB -0.236 62.965 63.200 -0.000 0.000 0.808 3 S HN 0.483 nan 8.310 nan 0.000 0.478 4 N N 0.581 119.289 118.700 0.012 0.000 2.184 4 N HA 0.180 4.923 4.740 0.004 0.000 0.206 4 N C -0.656 174.866 175.510 0.019 0.000 1.151 4 N CA 0.020 53.078 53.050 0.014 0.000 0.878 4 N CB 0.241 38.736 38.487 0.014 0.000 1.014 4 N HN 0.102 nan 8.380 nan 0.000 0.512 5 K N 0.556 120.969 120.400 0.022 0.000 2.098 5 K HA 0.243 4.566 4.320 0.004 0.000 0.258 5 K C -0.462 176.153 176.600 0.026 0.000 0.973 5 K CA -0.927 55.377 56.287 0.027 0.000 0.898 5 K CB 1.486 34.007 32.500 0.034 0.000 1.057 5 K HN 0.095 nan 8.250 nan 0.000 0.447 6 L N 1.300 122.541 121.223 0.029 0.000 2.426 6 L HA 0.258 4.601 4.340 0.004 0.000 0.271 6 L C -0.033 176.851 176.870 0.023 0.000 1.169 6 L CA 0.655 55.511 54.840 0.028 0.000 0.836 6 L CB 0.634 42.712 42.059 0.032 0.000 1.112 6 L HN 0.824 nan 8.230 nan 0.000 0.465 7 T N 1.688 116.255 114.554 0.021 0.000 2.887 7 T HA 0.344 4.697 4.350 0.004 0.000 0.292 7 T C 0.531 175.237 174.700 0.011 0.000 1.087 7 T CA -0.628 61.482 62.100 0.017 0.000 1.009 7 T CB 0.999 69.886 68.868 0.032 0.000 1.203 7 T HN 0.591 nan 8.240 nan 0.000 0.518 8 L N 1.371 122.584 121.223 -0.017 0.000 2.141 8 L HA 0.019 4.361 4.340 0.004 0.000 0.209 8 L C 2.212 179.056 176.870 -0.044 0.000 1.094 8 L CA 2.159 56.932 54.840 -0.111 0.000 0.763 8 L CB -1.061 40.720 42.059 -0.463 0.000 0.908 8 L HN 0.888 nan 8.230 nan 0.000 0.437 9 D N -1.407 119.034 120.400 0.068 0.000 2.315 9 D HA -0.236 4.407 4.640 0.004 0.000 0.211 9 D C 1.376 177.745 176.300 0.115 0.000 0.977 9 D CA 0.975 54.994 54.000 0.031 0.000 0.894 9 D CB -0.088 40.692 40.800 -0.032 0.000 0.910 9 D HN 0.335 nan 8.370 nan 0.000 0.490 10 K N -0.396 120.060 120.400 0.093 0.000 2.365 10 K HA 0.152 4.475 4.320 0.004 0.000 0.195 10 K C 0.707 177.371 176.600 0.107 0.000 1.079 10 K CA -0.552 55.792 56.287 0.094 0.000 0.979 10 K CB 0.074 32.608 32.500 0.056 0.000 0.929 10 K HN 0.131 nan 8.250 nan 0.000 0.523 11 L N 3.502 124.788 121.223 0.105 0.000 2.584 11 L HA -0.053 4.289 4.340 0.004 0.000 0.272 11 L C -0.240 176.717 176.870 0.145 0.000 1.195 11 L CA 0.408 55.310 54.840 0.103 0.000 0.920 11 L CB -0.064 42.042 42.059 0.079 0.000 1.173 11 L HN 0.065 nan 8.230 nan 0.000 0.489 12 D N 2.977 123.436 120.400 0.099 0.000 2.280 12 D HA 0.297 4.940 4.640 0.004 0.000 0.243 12 D C 0.668 177.004 176.300 0.060 0.000 1.129 12 D CA -0.227 53.822 54.000 0.082 0.000 0.848 12 D CB 0.998 41.830 40.800 0.053 0.000 1.107 12 D HN 0.344 nan 8.370 nan 0.000 0.471 13 V N 1.329 121.273 119.914 0.051 0.000 3.477 13 V HA 0.284 4.406 4.120 0.004 0.000 0.297 13 V C 0.827 176.922 176.094 0.003 0.000 1.433 13 V CA -0.606 61.715 62.300 0.034 0.000 1.052 13 V CB -0.732 31.123 31.823 0.054 0.000 0.895 13 V HN 0.425 nan 8.190 nan 0.000 0.438 14 K N 2.054 122.449 120.400 -0.008 0.000 2.466 14 K HA 0.278 4.600 4.320 0.004 0.000 0.278 14 K C 1.380 177.975 176.600 -0.008 0.000 1.048 14 K CA 1.178 57.454 56.287 -0.018 0.000 1.088 14 K CB -0.177 32.311 32.500 -0.020 0.000 0.884 14 K HN 0.861 nan 8.250 nan 0.000 0.478 15 G N 3.347 112.140 108.800 -0.011 0.000 2.180 15 G HA2 -0.318 3.644 3.960 0.004 0.000 0.263 15 G HA3 -0.318 3.644 3.960 0.004 0.000 0.263 15 G C -0.255 174.644 174.900 -0.001 0.000 0.989 15 G CA 0.576 45.673 45.100 -0.006 0.000 0.692 15 G HN 0.598 nan 8.290 nan 0.000 0.526 16 K N -0.114 120.287 120.400 0.001 0.000 2.123 16 K HA 0.491 4.814 4.320 0.004 0.000 0.259 16 K C 0.535 177.139 176.600 0.005 0.000 0.960 16 K CA -0.896 55.395 56.287 0.006 0.000 0.872 16 K CB 1.256 33.764 32.500 0.013 0.000 1.079 16 K HN 0.161 nan 8.250 nan 0.000 0.440 17 R N 1.290 121.794 120.500 0.006 0.000 2.347 17 R HA 0.189 4.531 4.340 0.004 0.000 0.304 17 R C -0.602 175.704 176.300 0.010 0.000 1.072 17 R CA -0.346 55.757 56.100 0.006 0.000 0.980 17 R CB 0.703 31.005 30.300 0.003 0.000 0.986 17 R HN 0.224 nan 8.270 nan 0.000 0.448 18 V N 5.069 124.986 119.914 0.006 0.000 2.334 18 V HA 0.191 4.314 4.120 0.004 0.000 0.281 18 V C -0.033 176.059 176.094 -0.004 0.000 1.016 18 V CA -0.819 61.483 62.300 0.002 0.000 0.832 18 V CB 1.611 33.429 31.823 -0.008 0.000 0.999 18 V HN 0.460 nan 8.190 nan 0.000 0.439 19 V N 5.636 125.559 119.914 0.016 0.000 2.461 19 V HA 0.477 4.600 4.120 0.004 0.000 0.275 19 V C 0.006 176.073 176.094 -0.044 0.000 1.047 19 V CA -0.288 62.026 62.300 0.024 0.000 0.955 19 V CB 1.228 33.120 31.823 0.114 0.000 0.988 19 V HN 0.900 nan 8.190 nan 0.000 0.471 20 M N 5.044 124.589 119.600 -0.092 0.000 2.093 20 M HA 0.467 4.949 4.480 0.004 0.000 0.297 20 M C -0.388 175.801 176.300 -0.186 0.000 0.938 20 M CA -0.698 54.480 55.300 -0.203 0.000 0.920 20 M CB 1.225 33.721 32.600 -0.173 0.000 1.517 20 M HN 0.571 nan 8.290 nan 0.000 0.427 21 R N 3.629 123.999 120.500 -0.216 0.000 2.370 21 R HA 0.390 4.732 4.340 0.004 0.000 0.309 21 R C -1.175 175.003 176.300 -0.203 0.000 1.059 21 R CA 0.132 56.153 56.100 -0.133 0.000 0.981 21 R CB -0.094 30.202 30.300 -0.006 0.000 0.972 21 R HN 0.606 nan 8.270 nan 0.000 0.437 22 V N 0.036 119.780 119.914 -0.284 0.000 3.074 22 V HA 0.442 4.565 4.120 0.004 0.000 0.314 22 V C -0.240 175.661 176.094 -0.321 0.000 1.117 22 V CA -1.176 60.893 62.300 -0.385 0.000 1.014 22 V CB 2.420 33.753 31.823 -0.817 0.000 1.057 22 V HN 0.524 nan 8.190 nan 0.000 0.438 23 D N 1.399 121.699 120.400 -0.166 0.000 2.456 23 D HA 0.382 5.024 4.640 0.004 0.000 0.219 23 D C -0.208 176.173 176.300 0.135 0.000 1.126 23 D CA -0.167 53.817 54.000 -0.027 0.000 0.890 23 D CB 0.469 41.316 40.800 0.077 0.000 1.025 23 D HN 0.636 nan 8.370 nan 0.000 0.511 24 F N 1.913 121.826 119.950 -0.063 0.000 2.647 24 F HA 0.096 4.626 4.527 0.006 0.000 0.300 24 F C 1.232 176.965 175.800 -0.111 0.000 1.106 24 F CA -0.798 57.165 58.000 -0.061 0.000 1.313 24 F CB 0.346 39.325 39.000 -0.036 0.000 1.007 24 F HN 0.144 nan 8.300 nan 0.000 0.536 25 N N 2.522 121.200 118.700 -0.037 0.000 2.605 25 N HA 0.049 4.792 4.740 0.004 0.000 0.282 25 N C -0.462 175.052 175.510 0.008 0.000 1.206 25 N CA 0.069 53.042 53.050 -0.127 0.000 1.074 25 N CB -0.020 38.239 38.487 -0.380 0.000 1.434 25 N HN 0.091 nan 8.380 nan 0.000 0.506 26 V N 1.245 121.179 119.914 0.032 0.000 2.617 26 V HA 0.719 4.841 4.120 0.004 0.000 0.298 26 V C -2.173 173.946 176.094 0.042 0.000 1.048 26 V CA -2.297 60.023 62.300 0.033 0.000 0.964 26 V CB 0.978 32.802 31.823 0.001 0.000 1.004 26 V HN 0.315 nan 8.190 nan 0.000 0.466 27 P HA 0.410 nan 4.420 nan 0.000 0.271 27 P C -0.636 176.682 177.300 0.029 0.000 1.216 27 P CA 0.100 63.226 63.100 0.044 0.000 0.771 27 P CB 0.402 32.125 31.700 0.038 0.000 0.864 28 M N 1.952 121.572 119.600 0.033 0.000 2.550 28 M HA 0.439 4.921 4.480 0.004 0.000 0.292 28 M C -0.431 175.874 176.300 0.008 0.000 1.221 28 M CA -0.703 54.606 55.300 0.015 0.000 0.873 28 M CB 3.385 35.994 32.600 0.014 0.000 1.727 28 M HN 0.175 nan 8.290 nan 0.000 0.459 29 K N 1.806 122.204 120.400 -0.004 0.000 2.507 29 K HA 0.352 4.675 4.320 0.004 0.000 0.251 29 K C -0.842 175.748 176.600 -0.017 0.000 0.943 29 K CA -0.359 55.924 56.287 -0.007 0.000 0.794 29 K CB 1.038 33.538 32.500 0.000 0.000 1.188 29 K HN 0.815 nan 8.250 nan 0.000 0.428 30 N N 3.075 121.761 118.700 -0.024 0.000 2.725 30 N HA -0.237 4.506 4.740 0.004 0.000 0.251 30 N C -0.760 174.731 175.510 -0.030 0.000 1.031 30 N CA 1.251 54.284 53.050 -0.028 0.000 0.720 30 N CB -1.133 37.342 38.487 -0.020 0.000 0.930 30 N HN 0.955 nan 8.380 nan 0.000 0.543 31 N N -0.714 117.964 118.700 -0.037 0.000 2.747 31 N HA -0.219 4.524 4.740 0.004 0.000 0.249 31 N C -1.056 174.434 175.510 -0.033 0.000 1.107 31 N CA 1.362 54.391 53.050 -0.035 0.000 0.707 31 N CB -0.597 37.871 38.487 -0.032 0.000 1.054 31 N HN 0.690 nan 8.380 nan 0.000 0.555 32 Q N -0.080 119.703 119.800 -0.029 0.000 2.274 32 Q HA 0.452 4.795 4.340 0.004 0.000 0.268 32 Q C -0.307 175.678 176.000 -0.025 0.000 1.015 32 Q CA -0.711 55.075 55.803 -0.029 0.000 0.775 32 Q CB 1.420 30.144 28.738 -0.024 0.000 1.256 32 Q HN 0.301 nan 8.270 nan 0.000 0.442 33 I N 2.233 122.783 120.570 -0.033 0.000 2.742 33 I HA -0.117 4.056 4.170 0.004 0.000 0.287 33 I C 1.486 177.591 176.117 -0.021 0.000 1.186 33 I CA 0.730 62.012 61.300 -0.030 0.000 1.417 33 I CB 0.504 38.474 38.000 -0.051 0.000 1.377 33 I HN 0.774 nan 8.210 nan 0.000 0.556 34 T N 0.823 115.371 114.554 -0.009 0.000 3.065 34 T HA 0.076 4.429 4.350 0.004 0.000 0.252 34 T C 0.562 175.261 174.700 -0.001 0.000 1.099 34 T CA -0.059 62.039 62.100 -0.003 0.000 1.063 34 T CB -0.053 68.817 68.868 0.003 0.000 0.948 34 T HN 0.554 nan 8.240 nan 0.000 0.506 35 N N 1.916 120.614 118.700 -0.004 0.000 2.572 35 N HA 0.195 4.938 4.740 0.004 0.000 0.287 35 N C -0.928 174.572 175.510 -0.017 0.000 1.136 35 N CA -0.509 52.539 53.050 -0.003 0.000 0.900 35 N CB 1.224 39.719 38.487 0.013 0.000 1.484 35 N HN 0.184 nan 8.380 nan 0.000 0.526 36 N N 2.544 121.226 118.700 -0.030 0.000 2.295 36 N HA -0.003 4.739 4.740 0.004 0.000 0.221 36 N C 0.793 176.278 175.510 -0.041 0.000 1.129 36 N CA -0.028 52.990 53.050 -0.054 0.000 0.836 36 N CB 0.356 38.800 38.487 -0.071 0.000 1.040 36 N HN 0.581 nan 8.380 nan 0.000 0.494 37 Q N 0.989 120.780 119.800 -0.016 0.000 2.170 37 Q HA -0.009 4.333 4.340 0.004 0.000 0.203 37 Q C 1.320 177.335 176.000 0.025 0.000 0.976 37 Q CA 1.106 56.907 55.803 -0.002 0.000 0.858 37 Q CB 0.094 28.829 28.738 -0.006 0.000 0.907 37 Q HN 0.478 nan 8.270 nan 0.000 0.433 38 R N -0.408 120.118 120.500 0.043 0.000 2.115 38 R HA 0.021 4.364 4.340 0.004 0.000 0.226 38 R C 2.356 178.756 176.300 0.166 0.000 1.100 38 R CA 0.786 56.959 56.100 0.121 0.000 0.980 38 R CB -0.037 30.353 30.300 0.150 0.000 0.875 38 R HN 0.281 nan 8.270 nan 0.000 0.445 39 I N 0.808 121.355 120.570 -0.038 0.000 2.252 39 I HA -0.266 3.906 4.170 0.004 0.000 0.245 39 I C 1.981 178.068 176.117 -0.050 0.000 1.102 39 I CA 1.382 62.523 61.300 -0.266 0.000 1.385 39 I CB -0.214 37.506 38.000 -0.467 0.000 1.064 39 I HN 0.057 nan 8.210 nan 0.000 0.414 40 K N 1.214 121.604 120.400 -0.015 0.000 2.057 40 K HA -0.101 4.222 4.320 0.004 0.000 0.207 40 K C 2.325 178.969 176.600 0.073 0.000 1.049 40 K CA 1.444 57.744 56.287 0.021 0.000 0.931 40 K CB -0.342 32.164 32.500 0.010 0.000 0.714 40 K HN 0.298 nan 8.250 nan 0.000 0.440 41 A N 1.724 124.600 122.820 0.094 0.000 1.986 41 A HA -0.170 4.153 4.320 0.004 0.000 0.220 41 A C 2.301 179.974 177.584 0.149 0.000 1.171 41 A CA 1.980 54.089 52.037 0.120 0.000 0.640 41 A CB -0.593 18.485 19.000 0.129 0.000 0.811 41 A HN 0.361 nan 8.150 nan 0.000 0.451 42 A N -0.960 121.980 122.820 0.201 0.000 2.206 42 A HA 0.271 4.594 4.320 0.004 0.000 0.211 42 A C 2.004 179.683 177.584 0.158 0.000 1.158 42 A CA 1.039 53.199 52.037 0.205 0.000 0.761 42 A CB -0.468 18.764 19.000 0.387 0.000 0.801 42 A HN 0.299 nan 8.150 nan 0.000 0.473 43 V N 0.793 120.790 119.914 0.139 0.000 2.307 43 V HA -0.140 3.982 4.120 0.004 0.000 0.245 43 V C -0.189 175.978 176.094 0.121 0.000 1.045 43 V CA 2.443 64.811 62.300 0.114 0.000 1.024 43 V CB -1.267 30.607 31.823 0.085 0.000 0.651 43 V HN 0.369 nan 8.190 nan 0.000 0.449 44 P HA -0.097 nan 4.420 nan 0.000 0.218 44 P C 1.930 179.357 177.300 0.213 0.000 1.148 44 P CA 1.601 64.835 63.100 0.224 0.000 0.822 44 P CB -0.057 31.816 31.700 0.289 0.000 0.784 45 S N -0.760 114.947 115.700 0.011 0.000 2.368 45 S HA -0.086 4.387 4.470 0.004 0.000 0.224 45 S C 1.879 176.440 174.600 -0.065 0.000 1.029 45 S CA 0.989 59.007 58.200 -0.304 0.000 0.988 45 S CB -1.010 61.972 63.200 -0.363 0.000 0.838 45 S HN 0.122 nan 8.310 nan 0.000 0.462 46 I N 1.431 122.010 120.570 0.014 0.000 2.163 46 I HA -0.238 3.934 4.170 0.004 0.000 0.243 46 I C 2.524 178.690 176.117 0.082 0.000 1.085 46 I CA 1.294 62.623 61.300 0.049 0.000 1.347 46 I CB -0.324 37.721 38.000 0.075 0.000 1.044 46 I HN 0.208 nan 8.210 nan 0.000 0.408 47 K N 0.337 120.804 120.400 0.112 0.000 2.026 47 K HA -0.222 4.101 4.320 0.004 0.000 0.208 47 K C 2.182 178.864 176.600 0.137 0.000 1.048 47 K CA 1.805 58.161 56.287 0.115 0.000 0.929 47 K CB -0.363 32.212 32.500 0.125 0.000 0.713 47 K HN 0.148 nan 8.250 nan 0.000 0.439 48 F N 1.545 121.533 119.950 0.063 0.000 2.091 48 F HA -0.363 4.179 4.527 0.025 0.000 0.299 48 F C 2.252 178.069 175.800 0.028 0.000 1.103 48 F CA 1.504 59.558 58.000 0.089 0.000 1.228 48 F CB -0.466 38.633 39.000 0.166 0.000 0.984 48 F HN 0.055 nan 8.300 nan 0.000 0.477 49 C N 0.602 120.002 119.300 0.166 0.000 2.436 49 C HA -0.158 4.305 4.460 0.004 0.000 0.277 49 C C 2.801 177.766 174.990 -0.042 0.000 1.241 49 C CA 1.213 60.262 59.018 0.051 0.000 1.721 49 C CB -1.393 26.387 27.740 0.067 0.000 2.043 49 C HN 0.539 nan 8.230 nan 0.000 0.472 50 L N 0.650 121.866 121.223 -0.012 0.000 2.017 50 L HA -0.166 4.177 4.340 0.004 0.000 0.208 50 L C 2.253 179.088 176.870 -0.058 0.000 1.073 50 L CA 1.584 56.411 54.840 -0.021 0.000 0.745 50 L CB -0.798 41.265 42.059 0.006 0.000 0.894 50 L HN 0.293 nan 8.230 nan 0.000 0.432 51 D N -0.161 120.191 120.400 -0.081 0.000 2.178 51 D HA -0.157 4.486 4.640 0.004 0.000 0.201 51 D C 1.769 177.961 176.300 -0.180 0.000 0.980 51 D CA 1.071 55.005 54.000 -0.110 0.000 0.842 51 D CB -0.261 40.483 40.800 -0.093 0.000 0.948 51 D HN 0.346 nan 8.370 nan 0.000 0.472 52 N N -0.604 117.919 118.700 -0.296 0.000 2.467 52 N HA 0.066 4.809 4.740 0.004 0.000 0.184 52 N C 0.771 176.186 175.510 -0.157 0.000 1.106 52 N CA 0.649 53.515 53.050 -0.307 0.000 0.892 52 N CB 1.030 39.172 38.487 -0.575 0.000 0.969 52 N HN 0.185 nan 8.380 nan 0.000 0.454 53 G N 0.520 109.255 108.800 -0.108 0.000 2.147 53 G HA2 -0.136 3.826 3.960 0.004 0.000 0.128 53 G HA3 -0.136 3.826 3.960 0.004 0.000 0.128 53 G C 0.028 174.904 174.900 -0.040 0.000 1.026 53 G CA -0.151 44.913 45.100 -0.061 0.000 0.693 53 G HN 0.407 nan 8.290 nan 0.000 0.499 54 A N 0.273 123.069 122.820 -0.039 0.000 2.511 54 A HA 0.587 4.909 4.320 0.004 0.000 0.242 54 A C 1.416 178.993 177.584 -0.011 0.000 1.069 54 A CA 1.298 53.324 52.037 -0.018 0.000 0.763 54 A CB 0.437 19.431 19.000 -0.010 0.000 1.001 54 A HN 0.506 nan 8.150 nan 0.000 0.498 55 K N 0.811 121.208 120.400 -0.006 0.000 2.057 55 K HA -0.077 4.246 4.320 0.004 0.000 0.207 55 K C 0.508 177.108 176.600 0.000 0.000 1.049 55 K CA 1.587 57.872 56.287 -0.003 0.000 0.931 55 K CB -0.086 32.413 32.500 -0.001 0.000 0.714 55 K HN 0.968 nan 8.250 nan 0.000 0.440 56 S N -1.368 114.333 115.700 0.002 0.000 2.543 56 S HA 0.349 4.822 4.470 0.004 0.000 0.274 56 S C -1.234 173.370 174.600 0.007 0.000 1.149 56 S CA -1.155 57.048 58.200 0.006 0.000 0.866 56 S CB 2.056 65.259 63.200 0.005 0.000 1.111 56 S HN -0.144 nan 8.310 nan 0.000 0.457 57 V N 2.776 122.698 119.914 0.012 0.000 2.350 57 V HA 0.513 4.635 4.120 0.004 0.000 0.285 57 V C -0.492 175.611 176.094 0.016 0.000 1.014 57 V CA -0.628 61.679 62.300 0.011 0.000 0.831 57 V CB 1.303 33.136 31.823 0.016 0.000 1.000 57 V HN 0.817 nan 8.190 nan 0.000 0.433 58 V N 6.898 126.815 119.914 0.004 0.000 2.370 58 V HA 0.466 4.589 4.120 0.004 0.000 0.279 58 V C -0.084 176.005 176.094 -0.008 0.000 1.029 58 V CA -0.375 61.927 62.300 0.004 0.000 0.870 58 V CB 1.392 33.211 31.823 -0.007 0.000 0.984 58 V HN 0.633 nan 8.190 nan 0.000 0.451 59 L N 6.654 127.882 121.223 0.008 0.000 2.307 59 L HA 0.745 5.088 4.340 0.004 0.000 0.284 59 L C -0.127 176.724 176.870 -0.031 0.000 1.023 59 L CA -0.350 54.473 54.840 -0.028 0.000 0.810 59 L CB 1.605 43.680 42.059 0.027 0.000 1.231 59 L HN 0.722 nan 8.230 nan 0.000 0.423 60 M N 1.939 121.486 119.600 -0.089 0.000 2.446 60 M HA 0.825 5.307 4.480 0.004 0.000 0.294 60 M C -1.103 175.145 176.300 -0.086 0.000 1.158 60 M CA -0.298 54.970 55.300 -0.053 0.000 0.899 60 M CB 2.420 35.002 32.600 -0.029 0.000 1.687 60 M HN 0.492 nan 8.290 nan 0.000 0.455 61 S N 0.473 116.159 115.700 -0.023 0.000 2.611 61 S HA 0.570 5.043 4.470 0.004 0.000 0.268 61 S C -1.646 173.003 174.600 0.082 0.000 1.156 61 S CA -0.750 57.447 58.200 -0.005 0.000 0.817 61 S CB 1.514 64.658 63.200 -0.095 0.000 1.122 61 S HN 1.069 nan 8.310 nan 0.000 0.466 62 H N 1.246 120.332 119.070 0.027 0.000 2.559 62 H HA 0.862 5.420 4.556 0.003 0.000 0.343 62 H C -1.289 174.070 175.328 0.052 0.000 1.209 62 H CA -0.912 55.150 56.048 0.022 0.000 1.287 62 H CB 1.277 31.060 29.762 0.036 0.000 1.650 62 H HN 0.508 nan 8.280 nan 0.000 0.567 63 L N 0.897 122.130 121.223 0.015 0.000 2.516 63 L HA 0.469 4.812 4.340 0.004 0.000 0.267 63 L C 0.432 177.388 176.870 0.144 0.000 0.957 63 L CA 1.015 55.874 54.840 0.032 0.000 0.860 63 L CB 1.426 43.544 42.059 0.100 0.000 1.265 63 L HN 1.252 nan 8.230 nan 0.000 0.403 64 G N 4.180 113.076 108.800 0.160 0.000 2.601 64 G HA2 -0.269 3.693 3.960 0.004 0.000 0.261 64 G HA3 -0.269 3.693 3.960 0.004 0.000 0.261 64 G C -0.202 174.640 174.900 -0.096 0.000 1.289 64 G CA 0.152 45.273 45.100 0.036 0.000 0.920 64 G HN 0.768 nan 8.290 nan 0.000 0.571 65 R N 1.126 121.433 120.500 -0.322 0.000 2.477 65 R HA 0.392 4.735 4.340 0.004 0.000 0.285 65 R C -1.738 174.363 176.300 -0.331 0.000 1.415 65 R CA -1.144 54.820 56.100 -0.226 0.000 1.446 65 R CB 1.609 31.854 30.300 -0.091 0.000 1.110 65 R HN 0.383 nan 8.270 nan 0.000 0.590 66 P HA 0.039 nan 4.420 nan 0.000 0.255 66 P C -0.811 176.449 177.300 -0.066 0.000 1.248 66 P CA 0.116 63.105 63.100 -0.184 0.000 0.807 66 P CB 0.358 32.053 31.700 -0.009 0.000 1.150 67 D N 0.111 120.468 120.400 -0.071 0.000 2.689 67 D HA -0.161 4.482 4.640 0.004 0.000 0.237 67 D C 1.136 177.399 176.300 -0.061 0.000 1.148 67 D CA 1.576 55.536 54.000 -0.066 0.000 0.656 67 D CB -1.935 38.831 40.800 -0.056 0.000 1.050 67 D HN 0.435 nan 8.370 nan 0.000 0.426 68 G N -1.792 106.981 108.800 -0.045 0.000 2.153 68 G HA2 -0.283 3.680 3.960 0.004 0.000 0.252 68 G HA3 -0.283 3.680 3.960 0.004 0.000 0.252 68 G C 0.316 175.170 174.900 -0.075 0.000 0.994 68 G CA 0.412 45.478 45.100 -0.056 0.000 0.698 68 G HN 0.618 nan 8.290 nan 0.000 0.521 69 V N 0.926 120.792 119.914 -0.079 0.000 2.513 69 V HA 0.577 4.699 4.120 0.004 0.000 0.299 69 V C -1.958 173.972 176.094 -0.273 0.000 1.035 69 V CA -2.047 60.169 62.300 -0.140 0.000 0.889 69 V CB 2.122 33.879 31.823 -0.110 0.000 0.988 69 V HN 0.090 nan 8.190 nan 0.000 0.440 70 P HA 0.366 nan 4.420 nan 0.000 0.276 70 P C -0.606 176.174 177.300 -0.867 0.000 1.243 70 P CA 0.003 62.544 63.100 -0.932 0.000 0.768 70 P CB 0.382 31.772 31.700 -0.517 0.000 0.856 71 M N 5.597 124.423 119.600 -1.290 0.000 2.952 71 M HA 0.215 4.698 4.480 0.004 0.000 0.259 71 M C -1.777 174.479 176.300 -0.074 0.000 1.306 71 M CA -1.439 53.635 55.300 -0.377 0.000 0.626 71 M CB 1.947 34.573 32.600 0.044 0.000 1.423 71 M HN 0.162 nan 8.290 nan 0.000 0.459 72 P HA -0.082 nan 4.420 nan 0.000 0.230 72 P C 0.447 177.849 177.300 0.170 0.000 1.158 72 P CA 1.234 64.498 63.100 0.273 0.000 0.769 72 P CB 0.268 32.119 31.700 0.252 0.000 0.807 73 D N -0.529 119.914 120.400 0.072 0.000 2.333 73 D HA -0.032 4.611 4.640 0.004 0.000 0.208 73 D C 1.936 178.231 176.300 -0.009 0.000 0.984 73 D CA 0.818 54.837 54.000 0.030 0.000 0.873 73 D CB 0.145 40.948 40.800 0.004 0.000 0.935 73 D HN 0.102 nan 8.370 nan 0.000 0.521 74 K N -1.602 118.782 120.400 -0.027 0.000 2.424 74 K HA 0.087 4.409 4.320 0.004 0.000 0.198 74 K C -0.014 176.414 176.600 -0.287 0.000 1.190 74 K CA 0.068 56.223 56.287 -0.220 0.000 0.935 74 K CB 0.466 32.759 32.500 -0.345 0.000 1.087 74 K HN 0.042 nan 8.250 nan 0.000 0.524 75 Y N 0.800 121.223 120.300 0.204 0.000 2.672 75 Y HA 0.330 4.883 4.550 0.005 0.000 0.272 75 Y C -0.318 175.769 175.900 0.311 0.000 1.055 75 Y CA -0.746 57.509 58.100 0.259 0.000 1.151 75 Y CB 1.468 40.129 38.460 0.335 0.000 1.190 75 Y HN -0.096 nan 8.280 nan 0.000 0.574 76 S N 0.473 116.383 115.700 0.351 0.000 2.545 76 S HA 0.262 4.735 4.470 0.004 0.000 0.275 76 S C 0.929 175.607 174.600 0.130 0.000 1.299 76 S CA -0.447 57.931 58.200 0.297 0.000 1.048 76 S CB 0.674 64.039 63.200 0.274 0.000 0.938 76 S HN 0.601 nan 8.310 nan 0.000 0.496 77 L N 3.995 125.291 121.223 0.123 0.000 2.610 77 L HA 0.072 4.415 4.340 0.004 0.000 0.232 77 L C 2.315 178.987 176.870 -0.331 0.000 1.149 77 L CA 0.372 55.229 54.840 0.027 0.000 0.872 77 L CB -0.322 41.848 42.059 0.185 0.000 0.992 77 L HN 0.817 nan 8.230 nan 0.000 0.447 78 E N 1.090 120.882 120.200 -0.679 0.000 2.070 78 E HA -0.244 4.109 4.350 0.004 0.000 0.197 78 E C -0.567 175.712 176.600 -0.534 0.000 1.004 78 E CA 1.613 57.324 56.400 -1.149 0.000 0.805 78 E CB -0.483 28.771 29.700 -0.743 0.000 0.744 78 E HN 0.305 nan 8.360 nan 0.000 0.451 79 P HA -0.180 nan 4.420 nan 0.000 0.216 79 P C 1.387 178.578 177.300 -0.181 0.000 1.150 79 P CA 1.216 64.208 63.100 -0.182 0.000 0.843 79 P CB 0.040 31.672 31.700 -0.113 0.000 0.787 80 V N 0.137 119.938 119.914 -0.189 0.000 2.343 80 V HA -0.275 3.847 4.120 0.004 0.000 0.247 80 V C 2.475 178.450 176.094 -0.198 0.000 1.051 80 V CA 2.160 64.341 62.300 -0.199 0.000 1.036 80 V CB -1.812 29.914 31.823 -0.163 0.000 0.654 80 V HN 0.118 nan 8.190 nan 0.000 0.451 81 A N -0.030 122.673 122.820 -0.196 0.000 1.948 81 A HA -0.193 4.130 4.320 0.004 0.000 0.220 81 A C 2.362 179.886 177.584 -0.100 0.000 1.177 81 A CA 2.338 54.304 52.037 -0.119 0.000 0.636 81 A CB -0.697 18.211 19.000 -0.154 0.000 0.815 81 A HN 0.387 nan 8.150 nan 0.000 0.449 82 V N -0.399 119.437 119.914 -0.131 0.000 2.548 82 V HA -0.169 3.954 4.120 0.004 0.000 0.249 82 V C 2.482 178.526 176.094 -0.083 0.000 1.055 82 V CA 2.177 64.423 62.300 -0.089 0.000 1.065 82 V CB -0.595 31.173 31.823 -0.091 0.000 0.681 82 V HN 0.713 nan 8.190 nan 0.000 0.462 83 E N 0.564 120.698 120.200 -0.111 0.000 2.072 83 E HA -0.187 4.165 4.350 0.004 0.000 0.190 83 E C 1.940 178.470 176.600 -0.117 0.000 0.982 83 E CA 1.053 57.384 56.400 -0.114 0.000 0.803 83 E CB -0.326 29.285 29.700 -0.148 0.000 0.755 83 E HN 0.402 nan 8.360 nan 0.000 0.453 84 L N 1.107 122.247 121.223 -0.139 0.000 2.093 84 L HA -0.084 4.259 4.340 0.004 0.000 0.208 84 L C 2.214 179.056 176.870 -0.046 0.000 1.085 84 L CA 2.022 56.792 54.840 -0.116 0.000 0.755 84 L CB -0.549 41.445 42.059 -0.108 0.000 0.904 84 L HN 0.109 nan 8.230 nan 0.000 0.435 85 K N -0.795 119.585 120.400 -0.033 0.000 2.057 85 K HA -0.185 4.138 4.320 0.004 0.000 0.207 85 K C 2.190 178.783 176.600 -0.012 0.000 1.049 85 K CA 1.695 57.975 56.287 -0.010 0.000 0.931 85 K CB -0.224 32.273 32.500 -0.006 0.000 0.714 85 K HN 0.590 nan 8.250 nan 0.000 0.440 86 S N 1.154 116.840 115.700 -0.024 0.000 2.338 86 S HA -0.163 4.310 4.470 0.004 0.000 0.218 86 S C 2.129 176.719 174.600 -0.016 0.000 1.032 86 S CA 1.221 59.409 58.200 -0.020 0.000 0.999 86 S CB -0.872 62.312 63.200 -0.027 0.000 0.905 86 S HN 0.358 nan 8.310 nan 0.000 0.439 87 L N 0.701 121.908 121.223 -0.026 0.000 2.051 87 L HA -0.098 4.245 4.340 0.004 0.000 0.214 87 L C 2.714 179.584 176.870 0.000 0.000 1.076 87 L CA 1.470 56.299 54.840 -0.017 0.000 0.758 87 L CB -0.535 41.503 42.059 -0.034 0.000 0.890 87 L HN 0.349 nan 8.230 nan 0.000 0.433 88 L N -1.040 120.185 121.223 0.003 0.000 2.270 88 L HA 0.041 4.383 4.340 0.004 0.000 0.210 88 L C 1.553 178.434 176.870 0.018 0.000 1.104 88 L CA 0.707 55.558 54.840 0.019 0.000 0.804 88 L CB -0.394 41.681 42.059 0.027 0.000 0.937 88 L HN 0.539 nan 8.230 nan 0.000 0.450 89 G N 0.845 109.652 108.800 0.011 0.000 2.160 89 G HA2 -0.283 3.680 3.960 0.004 0.000 0.251 89 G HA3 -0.283 3.680 3.960 0.004 0.000 0.251 89 G C 0.190 175.098 174.900 0.013 0.000 1.008 89 G CA 0.289 45.395 45.100 0.011 0.000 0.724 89 G HN 0.336 nan 8.290 nan 0.000 0.514 90 K N -0.019 120.391 120.400 0.016 0.000 2.426 90 K HA 0.322 4.645 4.320 0.004 0.000 0.251 90 K C -0.734 175.879 176.600 0.022 0.000 0.941 90 K CA -1.027 55.272 56.287 0.020 0.000 0.808 90 K CB 1.354 33.869 32.500 0.025 0.000 1.265 90 K HN 0.069 nan 8.250 nan 0.000 0.432 91 D N 1.422 121.836 120.400 0.024 0.000 2.472 91 D HA 0.049 4.692 4.640 0.004 0.000 0.237 91 D C -0.563 175.761 176.300 0.041 0.000 1.141 91 D CA 0.410 54.427 54.000 0.029 0.000 0.875 91 D CB 1.033 41.850 40.800 0.028 0.000 1.192 91 D HN 0.004 nan 8.370 nan 0.000 0.450 92 V N 3.433 123.378 119.914 0.052 0.000 2.443 92 V HA 0.106 4.229 4.120 0.004 0.000 0.293 92 V C -0.133 176.022 176.094 0.102 0.000 1.021 92 V CA -0.892 61.453 62.300 0.076 0.000 0.848 92 V CB 1.805 33.675 31.823 0.078 0.000 0.998 92 V HN 0.297 nan 8.190 nan 0.000 0.424 93 L N 6.130 127.413 121.223 0.099 0.000 2.342 93 L HA 0.430 4.773 4.340 0.004 0.000 0.285 93 L C -0.542 176.425 176.870 0.162 0.000 1.095 93 L CA 0.176 55.079 54.840 0.106 0.000 0.843 93 L CB 0.101 42.196 42.059 0.059 0.000 1.201 93 L HN 0.571 nan 8.230 nan 0.000 0.445 94 F N 5.988 125.957 119.950 0.032 0.000 2.424 94 F HA 0.454 4.983 4.527 0.003 0.000 0.356 94 F C -0.584 175.239 175.800 0.039 0.000 1.110 94 F CA -0.566 57.456 58.000 0.038 0.000 1.161 94 F CB 0.504 39.528 39.000 0.039 0.000 1.115 94 F HN 0.335 nan 8.300 nan 0.000 0.507 95 L N 7.157 128.035 121.223 -0.574 0.000 2.322 95 L HA 0.364 4.707 4.340 0.004 0.000 0.279 95 L C 0.782 177.135 176.870 -0.861 0.000 1.036 95 L CA -0.774 53.760 54.840 -0.511 0.000 0.807 95 L CB 1.645 43.553 42.059 -0.252 0.000 1.226 95 L HN 0.638 nan 8.230 nan 0.000 0.433 96 K N 0.608 120.715 120.400 -0.487 0.000 2.444 96 K HA 0.108 4.431 4.320 0.004 0.000 0.193 96 K C -0.396 176.160 176.600 -0.073 0.000 1.024 96 K CA 0.135 56.242 56.287 -0.300 0.000 1.077 96 K CB 0.153 32.617 32.500 -0.061 0.000 0.833 96 K HN 0.512 nan 8.250 nan 0.000 0.517 97 D N -1.229 119.124 120.400 -0.079 0.000 2.732 97 D HA 0.166 4.809 4.640 0.004 0.000 0.292 97 D C 0.072 176.371 176.300 -0.001 0.000 1.135 97 D CA -0.701 53.339 54.000 0.067 0.000 1.071 97 D CB 1.472 42.347 40.800 0.125 0.000 1.457 97 D HN 0.048 nan 8.370 nan 0.000 0.547 98 C N -0.361 118.962 119.300 0.037 0.000 3.580 98 C HA 0.666 5.129 4.460 0.004 0.000 0.337 98 C C 0.357 175.236 174.990 -0.186 0.000 1.412 98 C CA 0.161 59.130 59.018 -0.082 0.000 1.797 98 C CB -0.858 26.844 27.740 -0.064 0.000 2.470 98 C HN 0.370 nan 8.230 nan 0.000 0.691 99 V N -1.886 117.927 119.914 -0.169 0.000 3.182 99 V HA 1.026 5.148 4.120 0.004 0.000 0.308 99 V C 0.084 176.144 176.094 -0.056 0.000 1.240 99 V CA 0.051 62.239 62.300 -0.186 0.000 1.063 99 V CB 0.663 32.309 31.823 -0.295 0.000 1.076 99 V HN 1.810 nan 8.190 nan 0.000 0.446 100 G N 0.732 109.508 108.800 -0.041 0.000 2.525 100 G HA2 0.067 4.030 3.960 0.004 0.000 0.685 100 G HA3 0.067 4.030 3.960 0.004 0.000 0.685 100 G C -2.367 172.527 174.900 -0.009 0.000 1.290 100 G CA -0.016 45.085 45.100 0.002 0.000 0.915 100 G HN 0.760 nan 8.290 nan 0.000 0.548 101 P HA -0.056 nan 4.420 nan 0.000 0.213 101 P C 1.670 178.966 177.300 -0.007 0.000 1.170 101 P CA 2.179 65.278 63.100 -0.002 0.000 0.902 101 P CB -0.051 31.653 31.700 0.006 0.000 0.789 102 E N -0.660 119.538 120.200 -0.003 0.000 2.085 102 E HA -0.128 4.225 4.350 0.004 0.000 0.194 102 E C 2.043 178.631 176.600 -0.020 0.000 0.994 102 E CA 1.111 57.506 56.400 -0.008 0.000 0.801 102 E CB -0.817 28.880 29.700 -0.004 0.000 0.743 102 E HN 0.038 nan 8.360 nan 0.000 0.453 103 V N 1.648 121.545 119.914 -0.027 0.000 2.358 103 V HA -0.242 3.881 4.120 0.004 0.000 0.246 103 V C 2.055 178.124 176.094 -0.043 0.000 1.047 103 V CA 1.911 64.185 62.300 -0.044 0.000 1.035 103 V CB -0.420 31.367 31.823 -0.059 0.000 0.658 103 V HN 0.235 nan 8.190 nan 0.000 0.452 104 E N -0.100 120.076 120.200 -0.039 0.000 2.072 104 E HA -0.248 4.105 4.350 0.004 0.000 0.191 104 E C 2.257 178.841 176.600 -0.027 0.000 0.985 104 E CA 1.279 57.656 56.400 -0.038 0.000 0.801 104 E CB -0.148 29.530 29.700 -0.037 0.000 0.750 104 E HN 0.522 nan 8.360 nan 0.000 0.452 105 K N 1.065 121.452 120.400 -0.020 0.000 2.026 105 K HA -0.127 4.196 4.320 0.004 0.000 0.208 105 K C 2.176 178.767 176.600 -0.014 0.000 1.048 105 K CA 1.219 57.497 56.287 -0.014 0.000 0.929 105 K CB -0.145 32.349 32.500 -0.010 0.000 0.713 105 K HN 0.078 nan 8.250 nan 0.000 0.439 106 A N 0.374 123.184 122.820 -0.017 0.000 2.024 106 A HA -0.168 4.154 4.320 0.004 0.000 0.220 106 A C 2.019 179.594 177.584 -0.015 0.000 1.164 106 A CA 1.683 53.711 52.037 -0.016 0.000 0.643 106 A CB -0.599 18.387 19.000 -0.023 0.000 0.806 106 A HN 0.572 nan 8.150 nan 0.000 0.451 107 C N -1.590 117.698 119.300 -0.020 0.000 3.038 107 C HA 0.523 4.986 4.460 0.004 0.000 0.279 107 C C 2.765 177.746 174.990 -0.015 0.000 1.276 107 C CA -0.389 58.618 59.018 -0.018 0.000 1.697 107 C CB -0.891 26.834 27.740 -0.026 0.000 2.032 107 C HN 0.708 nan 8.230 nan 0.000 0.636 108 A N 1.145 123.956 122.820 -0.014 0.000 2.019 108 A HA -0.082 4.240 4.320 0.004 0.000 0.219 108 A C 1.103 178.682 177.584 -0.008 0.000 1.164 108 A CA 1.865 53.894 52.037 -0.012 0.000 0.644 108 A CB -0.173 18.820 19.000 -0.011 0.000 0.805 108 A HN 0.551 nan 8.150 nan 0.000 0.449 109 N N -1.216 117.481 118.700 -0.006 0.000 3.161 109 N HA 0.171 4.914 4.740 0.004 0.000 0.174 109 N C -3.277 172.232 175.510 -0.002 0.000 1.308 109 N CA -0.883 52.165 53.050 -0.003 0.000 1.294 109 N CB 0.084 38.569 38.487 -0.003 0.000 1.642 109 N HN 0.024 nan 8.380 nan 0.000 0.624 110 P HA 0.400 nan 4.420 nan 0.000 0.275 110 P C -0.311 176.991 177.300 0.003 0.000 1.266 110 P CA -0.513 62.588 63.100 0.002 0.000 0.793 110 P CB 0.399 32.101 31.700 0.004 0.000 1.074 111 A N 0.595 123.418 122.820 0.005 0.000 2.483 111 A HA 0.425 4.747 4.320 0.004 0.000 0.238 111 A C 0.570 178.156 177.584 0.004 0.000 1.070 111 A CA 0.052 52.091 52.037 0.004 0.000 0.770 111 A CB -0.792 18.212 19.000 0.006 0.000 1.008 111 A HN 0.650 nan 8.150 nan 0.000 0.497 112 A N 1.334 124.155 122.820 0.002 0.000 2.548 112 A HA 0.468 4.791 4.320 0.004 0.000 0.247 112 A C 1.611 179.196 177.584 0.001 0.000 1.067 112 A CA 0.846 52.883 52.037 -0.000 0.000 0.757 112 A CB -0.924 18.075 19.000 -0.003 0.000 0.996 112 A HN 2.782 nan 8.150 nan 0.000 0.504 113 G N 2.096 110.897 108.800 0.001 0.000 2.157 113 G HA2 -0.199 3.764 3.960 0.004 0.000 0.248 113 G HA3 -0.199 3.764 3.960 0.004 0.000 0.248 113 G C 0.429 175.335 174.900 0.011 0.000 0.979 113 G CA 0.284 45.386 45.100 0.004 0.000 0.650 113 G HN 1.172 nan 8.290 nan 0.000 0.529 114 S N -0.390 115.317 115.700 0.012 0.000 2.549 114 S HA 0.463 4.936 4.470 0.004 0.000 0.283 114 S C 0.531 175.147 174.600 0.025 0.000 1.320 114 S CA -0.069 58.142 58.200 0.019 0.000 1.058 114 S CB 1.900 65.110 63.200 0.017 0.000 0.882 114 S HN 0.661 nan 8.310 nan 0.000 0.498 115 V N 5.339 125.275 119.914 0.036 0.000 2.417 115 V HA 0.516 4.638 4.120 0.004 0.000 0.291 115 V C -0.220 175.911 176.094 0.061 0.000 1.024 115 V CA -0.461 61.869 62.300 0.050 0.000 0.861 115 V CB 1.087 32.945 31.823 0.058 0.000 0.985 115 V HN 0.725 nan 8.190 nan 0.000 0.436 116 I N 5.663 126.271 120.570 0.064 0.000 2.499 116 I HA 0.464 4.637 4.170 0.004 0.000 0.288 116 I C -1.109 175.064 176.117 0.093 0.000 1.048 116 I CA -0.687 60.653 61.300 0.068 0.000 1.062 116 I CB 2.119 40.137 38.000 0.030 0.000 1.238 116 I HN 0.422 nan 8.210 nan 0.000 0.426 117 L N 7.640 128.951 121.223 0.148 0.000 2.333 117 L HA 0.631 4.974 4.340 0.004 0.000 0.280 117 L C -1.015 175.943 176.870 0.147 0.000 1.004 117 L CA -0.156 54.807 54.840 0.205 0.000 0.820 117 L CB 1.253 43.513 42.059 0.335 0.000 1.247 117 L HN 0.443 nan 8.230 nan 0.000 0.416 118 L N 2.349 123.613 121.223 0.069 0.000 2.439 118 L HA 0.529 4.872 4.340 0.004 0.000 0.259 118 L C 0.298 177.177 176.870 0.015 0.000 1.129 118 L CA -0.877 53.938 54.840 -0.043 0.000 0.803 118 L CB 0.758 42.788 42.059 -0.050 0.000 1.161 118 L HN 0.594 nan 8.230 nan 0.000 0.462 119 E N 1.302 121.436 120.200 -0.110 0.000 2.390 119 E HA -0.032 4.320 4.350 0.004 0.000 0.261 119 E C -0.068 176.469 176.600 -0.105 0.000 1.076 119 E CA -0.305 56.079 56.400 -0.027 0.000 0.905 119 E CB 0.396 30.059 29.700 -0.062 0.000 0.984 119 E HN 0.420 nan 8.360 nan 0.000 0.427 120 N N 3.116 121.639 118.700 -0.294 0.000 1.923 120 N HA -0.178 4.564 4.740 0.004 0.000 0.305 120 N C 0.558 175.890 175.510 -0.296 0.000 1.339 120 N CA 0.475 53.239 53.050 -0.477 0.000 0.825 120 N CB 0.152 37.950 38.487 -1.147 0.000 1.095 120 N HN 0.578 nan 8.380 nan 0.000 0.498 121 L N 3.655 124.873 121.223 -0.009 0.000 2.131 121 L HA -0.101 4.242 4.340 0.004 0.000 0.210 121 L C 1.989 178.993 176.870 0.224 0.000 1.092 121 L CA 1.119 56.067 54.840 0.180 0.000 0.759 121 L CB -0.131 42.056 42.059 0.214 0.000 0.903 121 L HN 0.480 nan 8.230 nan 0.000 0.435 122 R N -0.895 119.683 120.500 0.130 0.000 2.325 122 R HA 0.005 4.347 4.340 0.004 0.000 0.214 122 R C 1.206 177.673 176.300 0.278 0.000 0.961 122 R CA -0.025 56.149 56.100 0.122 0.000 1.086 122 R CB 0.039 30.376 30.300 0.061 0.000 1.037 122 R HN 0.179 nan 8.270 nan 0.000 0.493 123 F N -0.178 119.828 119.950 0.094 0.000 2.661 123 F HA 0.033 4.564 4.527 0.006 0.000 0.298 123 F C 0.797 176.500 175.800 -0.162 0.000 1.137 123 F CA 0.247 58.245 58.000 -0.004 0.000 1.454 123 F CB -0.102 38.922 39.000 0.039 0.000 1.103 123 F HN 0.013 nan 8.300 nan 0.000 0.577 124 H N -0.698 118.434 119.070 0.104 0.000 2.551 124 H HA 0.166 4.725 4.556 0.005 0.000 0.321 124 H C 1.186 176.345 175.328 -0.282 0.000 1.028 124 H CA -0.374 55.602 56.048 -0.120 0.000 1.215 124 H CB 2.522 32.139 29.762 -0.242 0.000 1.414 124 H HN -0.197 nan 8.280 nan 0.000 0.480 125 V N 3.843 123.673 119.914 -0.141 0.000 2.511 125 V HA -0.312 3.811 4.120 0.004 0.000 0.257 125 V C 1.321 177.251 176.094 -0.274 0.000 1.088 125 V CA 2.097 64.292 62.300 -0.175 0.000 1.098 125 V CB -0.198 31.548 31.823 -0.128 0.000 0.674 125 V HN 0.677 nan 8.190 nan 0.000 0.470 126 E N -0.350 119.591 120.200 -0.432 0.000 2.347 126 E HA -0.170 4.182 4.350 0.004 0.000 0.196 126 E C 1.921 178.150 176.600 -0.618 0.000 1.008 126 E CA 0.974 57.043 56.400 -0.552 0.000 0.852 126 E CB -0.154 29.174 29.700 -0.621 0.000 0.783 126 E HN 0.785 nan 8.360 nan 0.000 0.505 127 E N 1.484 121.275 120.200 -0.681 0.000 2.031 127 E HA -0.214 4.139 4.350 0.004 0.000 0.193 127 E C 1.483 177.903 176.600 -0.300 0.000 0.994 127 E CA 1.622 57.876 56.400 -0.244 0.000 0.800 127 E CB -0.027 29.640 29.700 -0.056 0.000 0.752 127 E HN 0.293 nan 8.360 nan 0.000 0.447 128 E N -1.259 118.668 120.200 -0.455 0.000 2.208 128 E HA 0.048 4.401 4.350 0.004 0.000 0.193 128 E C 1.126 177.557 176.600 -0.283 0.000 0.988 128 E CA 0.611 56.640 56.400 -0.619 0.000 0.828 128 E CB -0.016 29.378 29.700 -0.511 0.000 0.763 128 E HN 0.498 nan 8.360 nan 0.000 0.478 129 G N 1.668 110.340 108.800 -0.214 0.000 2.159 129 G HA2 -0.326 3.637 3.960 0.004 0.000 0.256 129 G HA3 -0.326 3.637 3.960 0.004 0.000 0.256 129 G C 0.104 174.937 174.900 -0.111 0.000 0.977 129 G CA 0.880 45.901 45.100 -0.132 0.000 0.652 129 G HN 0.342 nan 8.290 nan 0.000 0.531 130 K N -1.344 118.976 120.400 -0.133 0.000 2.555 130 K HA 0.781 5.104 4.320 0.004 0.000 0.279 130 K C -0.160 176.375 176.600 -0.109 0.000 0.986 130 K CA -0.453 55.774 56.287 -0.100 0.000 0.880 130 K CB 1.673 34.127 32.500 -0.077 0.000 1.474 130 K HN 1.347 nan 8.250 nan 0.000 0.433 131 G N 0.792 109.542 108.800 -0.082 0.000 2.550 131 G HA2 0.400 4.363 3.960 0.004 0.000 0.293 131 G HA3 0.400 4.363 3.960 0.004 0.000 0.293 131 G C -1.915 172.952 174.900 -0.056 0.000 1.402 131 G CA -1.031 44.023 45.100 -0.077 0.000 0.784 131 G HN 0.430 nan 8.290 nan 0.000 0.482 132 K N 0.985 121.355 120.400 -0.051 0.000 2.221 132 K HA 0.421 4.744 4.320 0.004 0.000 0.258 132 K C -0.619 175.959 176.600 -0.038 0.000 0.944 132 K CA -0.896 55.369 56.287 -0.038 0.000 0.823 132 K CB 2.084 34.566 32.500 -0.030 0.000 1.113 132 K HN 0.709 nan 8.250 nan 0.000 0.431 133 D N 1.323 121.704 120.400 -0.032 0.000 2.398 133 D HA 0.051 4.694 4.640 0.004 0.000 0.264 133 D C 0.644 176.928 176.300 -0.026 0.000 1.263 133 D CA -0.573 53.408 54.000 -0.031 0.000 1.037 133 D CB 0.393 41.176 40.800 -0.028 0.000 1.101 133 D HN 0.442 nan 8.370 nan 0.000 0.551 134 A N -0.903 121.902 122.820 -0.025 0.000 2.238 134 A HA 0.068 4.390 4.320 0.004 0.000 0.208 134 A C 1.460 179.036 177.584 -0.014 0.000 1.177 134 A CA 0.256 52.281 52.037 -0.020 0.000 0.804 134 A CB -0.337 nan 19.000 nan 0.000 0.823 134 A HN 0.379 nan 8.150 nan 0.000 0.482 135 S N -1.033 114.659 115.700 -0.014 0.000 2.578 135 S HA 0.400 4.873 4.470 0.004 0.000 0.231 135 S C 1.029 175.623 174.600 -0.009 0.000 0.994 135 S CA 0.283 58.477 58.200 -0.010 0.000 0.956 135 S CB 0.328 63.522 63.200 -0.011 0.000 0.870 135 S HN 1.511 nan 8.310 nan 0.000 0.494 136 G N 3.054 111.847 108.800 -0.011 0.000 2.333 136 G HA2 -0.212 3.750 3.960 0.004 0.000 0.296 136 G HA3 -0.212 3.750 3.960 0.004 0.000 0.296 136 G C -0.371 174.521 174.900 -0.012 0.000 1.059 136 G CA -0.235 44.858 45.100 -0.010 0.000 1.050 136 G HN 0.438 nan 8.290 nan 0.000 0.508 137 N N -0.493 118.197 118.700 -0.016 0.000 2.653 137 N HA 0.361 5.104 4.740 0.004 0.000 0.294 137 N C -0.039 175.459 175.510 -0.021 0.000 1.305 137 N CA -0.859 52.182 53.050 -0.016 0.000 0.827 137 N CB 0.905 39.382 38.487 -0.015 0.000 1.415 137 N HN 0.112 nan 8.380 nan 0.000 0.546 138 K N 1.294 121.682 120.400 -0.020 0.000 2.083 138 K HA 0.146 4.468 4.320 0.004 0.000 0.246 138 K C -0.534 176.049 176.600 -0.028 0.000 1.160 138 K CA -0.108 56.165 56.287 -0.024 0.000 1.060 138 K CB -0.020 32.468 32.500 -0.020 0.000 1.417 138 K HN 0.195 nan 8.250 nan 0.000 0.329 139 V N 4.129 124.023 119.914 -0.033 0.000 2.470 139 V HA 0.009 4.132 4.120 0.004 0.000 0.276 139 V C -0.005 176.063 176.094 -0.042 0.000 1.040 139 V CA -0.124 62.154 62.300 -0.037 0.000 1.008 139 V CB 0.187 31.985 31.823 -0.041 0.000 0.990 139 V HN 0.519 nan 8.190 nan 0.000 0.477 140 K N 5.870 126.248 120.400 -0.037 0.000 2.249 140 K HA 0.605 4.928 4.320 0.004 0.000 0.280 140 K C 0.179 176.753 176.600 -0.044 0.000 1.033 140 K CA -0.116 56.148 56.287 -0.038 0.000 0.946 140 K CB 1.288 33.771 32.500 -0.029 0.000 1.005 140 K HN 0.806 nan 8.250 nan 0.000 0.469 141 A N 2.773 125.562 122.820 -0.052 0.000 2.287 141 A HA 0.187 4.510 4.320 0.004 0.000 0.273 141 A C -0.318 177.242 177.584 -0.040 0.000 1.091 141 A CA -0.464 51.539 52.037 -0.058 0.000 0.817 141 A CB 0.439 19.391 19.000 -0.081 0.000 1.069 141 A HN 0.638 nan 8.150 nan 0.000 0.492 142 E N 0.863 121.042 120.200 -0.034 0.000 2.151 142 E HA 0.252 4.604 4.350 0.004 0.000 0.275 142 E C -1.814 174.778 176.600 -0.013 0.000 0.936 142 E CA -1.771 54.617 56.400 -0.020 0.000 0.777 142 E CB 1.438 31.130 29.700 -0.014 0.000 1.108 142 E HN 0.321 nan 8.360 nan 0.000 0.401 143 P HA -0.228 nan 4.420 nan 0.000 0.214 143 P C 1.106 178.409 177.300 0.006 0.000 1.163 143 P CA 1.602 64.700 63.100 -0.003 0.000 0.889 143 P CB 0.193 31.891 31.700 -0.003 0.000 0.790 144 A N 0.004 122.827 122.820 0.006 0.000 1.978 144 A HA -0.220 4.102 4.320 0.004 0.000 0.220 144 A C 2.173 179.771 177.584 0.023 0.000 1.170 144 A CA 1.817 53.861 52.037 0.012 0.000 0.636 144 A CB -1.039 17.966 19.000 0.009 0.000 0.810 144 A HN 0.200 nan 8.150 nan 0.000 0.448 145 K N -0.834 119.579 120.400 0.020 0.000 2.167 145 K HA 0.101 4.424 4.320 0.004 0.000 0.203 145 K C 1.684 178.318 176.600 0.057 0.000 1.052 145 K CA 1.015 57.323 56.287 0.035 0.000 0.956 145 K CB -0.198 32.310 32.500 0.013 0.000 0.735 145 K HN 0.532 nan 8.250 nan 0.000 0.451 146 I N 1.234 121.825 120.570 0.035 0.000 2.286 146 I HA -0.229 3.943 4.170 0.004 0.000 0.245 146 I C 2.600 178.778 176.117 0.101 0.000 1.104 146 I CA 1.124 62.460 61.300 0.060 0.000 1.397 146 I CB -0.126 37.884 38.000 0.017 0.000 1.072 146 I HN 0.225 nan 8.210 nan 0.000 0.417 147 E N 1.562 121.795 120.200 0.056 0.000 2.110 147 E HA -0.245 4.108 4.350 0.004 0.000 0.193 147 E C 2.215 178.840 176.600 0.042 0.000 0.988 147 E CA 1.330 57.753 56.400 0.038 0.000 0.804 147 E CB 0.017 29.728 29.700 0.018 0.000 0.745 147 E HN 0.488 nan 8.360 nan 0.000 0.458 148 A N 0.551 123.408 122.820 0.062 0.000 1.929 148 A HA -0.105 4.218 4.320 0.004 0.000 0.216 148 A C 1.976 179.611 177.584 0.084 0.000 1.176 148 A CA 0.924 52.996 52.037 0.060 0.000 0.628 148 A CB -0.830 18.210 19.000 0.067 0.000 0.816 148 A HN 0.505 nan 8.150 nan 0.000 0.444 149 F N 0.550 120.475 119.950 -0.042 0.000 2.075 149 F HA -0.196 4.333 4.527 0.004 0.000 0.297 149 F C 2.518 178.272 175.800 -0.077 0.000 1.113 149 F CA 1.915 59.874 58.000 -0.070 0.000 1.218 149 F CB -0.072 38.892 39.000 -0.061 0.000 0.984 149 F HN 0.097 nan 8.300 nan 0.000 0.472 150 R N 0.057 120.560 120.500 0.004 0.000 2.096 150 R HA -0.125 4.218 4.340 0.004 0.000 0.235 150 R C 2.373 178.593 176.300 -0.134 0.000 1.127 150 R CA 1.214 57.254 56.100 -0.101 0.000 0.968 150 R CB -0.725 29.566 30.300 -0.015 0.000 0.861 150 R HN 0.390 nan 8.270 nan 0.000 0.440 151 A N 0.030 122.801 122.820 -0.081 0.000 1.968 151 A HA -0.116 4.207 4.320 0.004 0.000 0.217 151 A C 2.129 179.654 177.584 -0.098 0.000 1.169 151 A CA 1.467 53.459 52.037 -0.075 0.000 0.638 151 A CB -0.431 18.545 19.000 -0.040 0.000 0.812 151 A HN 0.278 nan 8.150 nan 0.000 0.446 152 S N -0.434 115.191 115.700 -0.125 0.000 2.382 152 S HA -0.070 4.403 4.470 0.004 0.000 0.228 152 S C 1.870 176.351 174.600 -0.197 0.000 1.027 152 S CA 1.320 59.431 58.200 -0.150 0.000 0.991 152 S CB -0.435 62.666 63.200 -0.165 0.000 0.823 152 S HN 0.512 nan 8.310 nan 0.000 0.469 153 L N 0.785 121.843 121.223 -0.276 0.000 2.156 153 L HA 0.007 4.350 4.340 0.004 0.000 0.208 153 L C 2.504 179.280 176.870 -0.157 0.000 1.095 153 L CA 0.964 55.650 54.840 -0.258 0.000 0.770 153 L CB -0.451 41.407 42.059 -0.334 0.000 0.914 153 L HN 0.281 nan 8.230 nan 0.000 0.439 154 S N -0.388 115.226 115.700 -0.143 0.000 2.474 154 S HA -0.108 4.364 4.470 0.004 0.000 0.235 154 S C 1.837 176.396 174.600 -0.068 0.000 0.997 154 S CA 0.874 59.012 58.200 -0.104 0.000 0.949 154 S CB -0.039 63.099 63.200 -0.102 0.000 0.766 154 S HN 0.364 nan 8.310 nan 0.000 0.517 155 K N 1.140 121.496 120.400 -0.072 0.000 2.155 155 K HA 0.116 4.439 4.320 0.004 0.000 0.203 155 K C 1.471 178.046 176.600 -0.042 0.000 1.052 155 K CA 0.730 56.985 56.287 -0.052 0.000 0.948 155 K CB -0.249 32.218 32.500 -0.054 0.000 0.728 155 K HN 0.352 nan 8.250 nan 0.000 0.448 156 L N 0.209 121.402 121.223 -0.051 0.000 2.633 156 L HA 0.022 4.364 4.340 0.004 0.000 0.235 156 L C 1.079 177.939 176.870 -0.016 0.000 1.163 156 L CA 0.028 54.846 54.840 -0.037 0.000 0.859 156 L CB -0.466 41.562 42.059 -0.051 0.000 0.973 156 L HN 0.098 nan 8.230 nan 0.000 0.451 157 G N -1.546 107.250 108.800 -0.006 0.000 2.695 157 G HA2 0.325 4.288 3.960 0.004 0.000 0.290 157 G HA3 0.325 4.288 3.960 0.004 0.000 0.290 157 G C -0.648 174.258 174.900 0.010 0.000 1.410 157 G CA -0.372 44.734 45.100 0.010 0.000 0.844 157 G HN -0.159 nan 8.290 nan 0.000 0.478 158 D N -1.126 119.283 120.400 0.015 0.000 2.277 158 D HA 0.066 4.708 4.640 0.004 0.000 0.209 158 D C 1.280 177.598 176.300 0.030 0.000 0.970 158 D CA 1.213 55.222 54.000 0.016 0.000 0.874 158 D CB 0.932 41.739 40.800 0.013 0.000 0.982 158 D HN 0.469 nan 8.370 nan 0.000 0.504 159 V N -1.828 118.112 119.914 0.044 0.000 2.876 159 V HA 0.568 4.690 4.120 0.004 0.000 0.312 159 V C -1.255 174.904 176.094 0.108 0.000 1.085 159 V CA -1.182 61.157 62.300 0.066 0.000 0.945 159 V CB 2.242 34.093 31.823 0.047 0.000 1.017 159 V HN -0.008 nan 8.190 nan 0.000 0.428 160 Y N 3.050 123.338 120.300 -0.020 0.000 2.420 160 Y HA 0.842 5.394 4.550 0.003 0.000 0.334 160 Y C -0.759 175.123 175.900 -0.030 0.000 1.094 160 Y CA -0.852 57.230 58.100 -0.029 0.000 1.126 160 Y CB 2.090 40.533 38.460 -0.030 0.000 1.217 160 Y HN 0.692 nan 8.280 nan 0.000 0.462 161 V N 5.891 125.425 119.914 -0.633 0.000 2.623 161 V HA 0.278 4.400 4.120 0.004 0.000 0.304 161 V C -1.014 174.580 176.094 -0.834 0.000 1.054 161 V CA -1.144 60.806 62.300 -0.583 0.000 0.882 161 V CB 1.781 33.413 31.823 -0.318 0.000 1.002 161 V HN 0.794 nan 8.190 nan 0.000 0.424 162 N N 2.753 121.086 118.700 -0.612 0.000 2.546 162 N HA 0.262 5.005 4.740 0.004 0.000 0.238 162 N C -0.291 175.114 175.510 -0.175 0.000 0.984 162 N CA -0.124 52.705 53.050 -0.368 0.000 0.935 162 N CB 1.521 39.905 38.487 -0.171 0.000 1.122 162 N HN 0.707 nan 8.380 nan 0.000 0.510 163 D N 1.797 122.102 120.400 -0.158 0.000 2.388 163 D HA 0.227 4.869 4.640 0.004 0.000 0.221 163 D C -0.116 176.191 176.300 0.012 0.000 1.133 163 D CA -0.070 53.890 54.000 -0.066 0.000 0.831 163 D CB 0.173 40.914 40.800 -0.098 0.000 0.962 163 D HN 0.511 nan 8.370 nan 0.000 0.502 164 A N 0.479 123.304 122.820 0.009 0.000 3.015 164 A HA 0.199 4.522 4.320 0.004 0.000 0.293 164 A C 0.740 178.391 177.584 0.111 0.000 1.572 164 A CA -0.544 51.517 52.037 0.040 0.000 1.274 164 A CB -0.972 18.029 19.000 0.000 0.000 1.156 164 A HN 0.353 nan 8.150 nan 0.000 0.562 165 F N 1.878 121.863 119.950 0.059 0.000 2.187 165 F HA 0.107 4.636 4.527 0.003 0.000 0.295 165 F C 2.006 177.874 175.800 0.114 0.000 1.091 165 F CA 1.830 59.884 58.000 0.090 0.000 1.308 165 F CB -0.060 39.009 39.000 0.115 0.000 1.030 165 F HN 0.464 nan 8.300 nan 0.000 0.487 166 G N -1.076 107.740 108.800 0.027 0.000 2.527 166 G HA2 -0.173 3.790 3.960 0.004 0.000 0.219 166 G HA3 -0.173 3.790 3.960 0.004 0.000 0.219 166 G C 1.206 176.125 174.900 0.032 0.000 1.117 166 G CA 1.430 46.520 45.100 -0.018 0.000 0.759 166 G HN 0.413 nan 8.290 nan 0.000 0.556 167 T N 0.034 114.594 114.554 0.011 0.000 3.040 167 T HA 0.413 4.766 4.350 0.004 0.000 0.266 167 T C 2.336 176.955 174.700 -0.135 0.000 1.005 167 T CA 0.370 62.453 62.100 -0.028 0.000 0.906 167 T CB 0.573 69.463 68.868 0.035 0.000 1.082 167 T HN 0.283 nan 8.240 nan 0.000 0.531 168 A N 2.237 125.003 122.820 -0.091 0.000 2.131 168 A HA -0.182 4.141 4.320 0.004 0.000 0.220 168 A C 1.896 179.448 177.584 -0.052 0.000 1.158 168 A CA 1.401 53.389 52.037 -0.082 0.000 0.665 168 A CB -0.697 18.238 19.000 -0.109 0.000 0.795 168 A HN 0.755 nan 8.150 nan 0.000 0.460 169 H N -1.305 117.636 119.070 -0.216 0.000 2.547 169 H HA 0.179 4.736 4.556 0.002 0.000 0.266 169 H C -0.233 174.976 175.328 -0.198 0.000 0.988 169 H CA 0.068 56.009 56.048 -0.178 0.000 1.147 169 H CB -0.176 29.484 29.762 -0.171 0.000 1.365 169 H HN 0.189 nan 8.280 nan 0.000 0.589 170 R N 1.440 121.612 120.500 -0.547 0.000 2.229 170 R HA 0.448 4.790 4.340 0.004 0.000 0.332 170 R C -0.285 175.723 176.300 -0.487 0.000 0.989 170 R CA -0.297 55.370 56.100 -0.722 0.000 0.842 170 R CB 1.221 30.797 30.300 -1.207 0.000 1.119 170 R HN 0.256 nan 8.270 nan 0.000 0.456 171 A N 4.939 127.577 122.820 -0.304 0.000 3.063 171 A HA 0.151 4.474 4.320 0.004 0.000 0.263 171 A C -0.246 177.360 177.584 0.037 0.000 1.736 171 A CA -0.123 51.852 52.037 -0.104 0.000 1.408 171 A CB -0.702 18.275 19.000 -0.038 0.000 1.108 171 A HN 0.712 nan 8.150 nan 0.000 0.621 172 H N -0.431 118.606 119.070 -0.054 0.000 2.595 172 H HA 0.263 4.822 4.556 0.006 0.000 0.346 172 H C 1.059 176.392 175.328 0.009 0.000 1.181 172 H CA -0.697 55.330 56.048 -0.035 0.000 1.242 172 H CB 1.600 31.326 29.762 -0.061 0.000 1.652 172 H HN 0.466 nan 8.280 nan 0.000 0.548 173 S N 0.387 116.198 115.700 0.184 0.000 2.399 173 S HA -0.211 4.262 4.470 0.004 0.000 0.231 173 S C 2.140 176.804 174.600 0.106 0.000 1.022 173 S CA 1.363 59.657 58.200 0.156 0.000 0.983 173 S CB -0.225 63.146 63.200 0.286 0.000 0.803 173 S HN 0.739 nan 8.310 nan 0.000 0.480 174 S N 0.547 116.337 115.700 0.150 0.000 2.489 174 S HA 0.124 4.596 4.470 0.004 0.000 0.228 174 S C 1.619 176.289 174.600 0.117 0.000 0.995 174 S CA 0.458 58.715 58.200 0.096 0.000 0.934 174 S CB -0.201 63.077 63.200 0.130 0.000 0.771 174 S HN 0.219 nan 8.310 nan 0.000 0.522 175 M N 1.183 120.844 119.600 0.102 0.000 2.615 175 M HA 0.294 4.776 4.480 0.004 0.000 0.262 175 M C 1.817 178.157 176.300 0.067 0.000 1.198 175 M CA 0.828 56.188 55.300 0.099 0.000 1.165 175 M CB 0.139 32.750 32.600 0.019 0.000 1.310 175 M HN 0.471 nan 8.290 nan 0.000 0.494 176 V N -4.927 114.995 119.914 0.013 0.000 3.411 176 V HA 0.524 4.646 4.120 0.004 0.000 0.287 176 V C 1.291 177.344 176.094 -0.069 0.000 1.543 176 V CA 0.678 62.966 62.300 -0.021 0.000 1.028 176 V CB -0.219 31.601 31.823 -0.004 0.000 0.840 176 V HN 0.275 nan 8.190 nan 0.000 0.435 177 G N 0.537 109.287 108.800 -0.083 0.000 3.159 177 G HA2 0.296 4.258 3.960 0.004 0.000 0.232 177 G HA3 0.296 4.258 3.960 0.004 0.000 0.232 177 G C 0.373 175.180 174.900 -0.155 0.000 1.116 177 G CA 0.249 45.298 45.100 -0.084 0.000 0.767 177 G HN 0.335 nan 8.290 nan 0.000 0.547 178 V N 1.677 121.415 119.914 -0.293 0.000 2.529 178 V HA 0.091 4.213 4.120 0.004 0.000 0.292 178 V C -0.029 175.874 176.094 -0.317 0.000 1.028 178 V CA -0.303 61.758 62.300 -0.399 0.000 1.074 178 V CB 0.877 32.220 31.823 -0.799 0.000 0.958 178 V HN 0.307 nan 8.190 nan 0.000 0.481 179 N N 5.924 124.504 118.700 -0.200 0.000 2.546 179 N HA 0.617 5.359 4.740 0.004 0.000 0.238 179 N C -1.206 174.246 175.510 -0.096 0.000 0.984 179 N CA -0.186 52.789 53.050 -0.126 0.000 0.935 179 N CB 0.444 38.880 38.487 -0.085 0.000 1.122 179 N HN 0.659 nan 8.380 nan 0.000 0.510 180 L N 3.987 125.165 121.223 -0.076 0.000 2.545 180 L HA 0.423 4.766 4.340 0.004 0.000 0.258 180 L C -1.558 175.310 176.870 -0.003 0.000 0.942 180 L CA -1.588 53.235 54.840 -0.027 0.000 0.855 180 L CB 2.493 44.552 42.059 -0.000 0.000 1.374 180 L HN 0.354 nan 8.230 nan 0.000 0.411 181 P HA -0.160 nan 4.420 nan 0.000 0.216 181 P C -0.407 176.911 177.300 0.030 0.000 1.154 181 P CA 1.365 64.474 63.100 0.014 0.000 0.865 181 P CB 0.225 31.934 31.700 0.014 0.000 0.789 182 Q N -0.209 119.619 119.800 0.046 0.000 2.357 182 Q HA 0.326 4.669 4.340 0.004 0.000 0.266 182 Q C -0.583 175.481 176.000 0.107 0.000 1.021 182 Q CA -0.367 55.474 55.803 0.062 0.000 0.784 182 Q CB 1.475 30.244 28.738 0.051 0.000 1.243 182 Q HN 0.103 nan 8.270 nan 0.000 0.465 183 K N 1.600 122.074 120.400 0.123 0.000 2.449 183 K HA 0.650 4.972 4.320 0.004 0.000 0.257 183 K C -1.011 175.656 176.600 0.112 0.000 0.989 183 K CA -0.376 56.040 56.287 0.216 0.000 0.916 183 K CB 1.664 34.338 32.500 0.291 0.000 1.136 183 K HN 0.483 nan 8.250 nan 0.000 0.439 184 A N 1.943 124.784 122.820 0.034 0.000 2.340 184 A HA 0.725 5.048 4.320 0.004 0.000 0.331 184 A C 0.051 177.594 177.584 -0.068 0.000 1.140 184 A CA -0.733 51.293 52.037 -0.018 0.000 0.801 184 A CB 1.192 20.170 19.000 -0.037 0.000 1.234 184 A HN 0.722 nan 8.150 nan 0.000 0.469 185 G N 0.742 109.523 108.800 -0.032 0.000 2.339 185 G HA2 0.492 4.455 3.960 0.004 0.000 0.287 185 G HA3 0.492 4.455 3.960 0.004 0.000 0.287 185 G C 0.474 175.337 174.900 -0.062 0.000 1.163 185 G CA 0.325 45.408 45.100 -0.028 0.000 0.872 185 G HN 1.077 nan 8.290 nan 0.000 0.464 186 G N 0.594 109.330 108.800 -0.107 0.000 2.588 186 G HA2 0.352 4.314 3.960 0.004 0.000 0.278 186 G HA3 0.352 4.314 3.960 0.004 0.000 0.278 186 G C 0.686 175.578 174.900 -0.013 0.000 1.307 186 G CA -0.513 44.466 45.100 -0.202 0.000 1.016 186 G HN 0.379 nan 8.290 nan 0.000 0.503 187 F N -0.733 119.159 119.950 -0.098 0.000 2.234 187 F HA 0.015 4.529 4.527 -0.022 0.000 0.299 187 F C 2.357 178.134 175.800 -0.038 0.000 1.087 187 F CA 0.089 58.038 58.000 -0.085 0.000 1.340 187 F CB -1.059 37.885 39.000 -0.094 0.000 1.031 187 F HN 0.221 nan 8.300 nan 0.000 0.500 188 L N -0.192 121.125 121.223 0.157 0.000 1.973 188 L HA -0.194 4.149 4.340 0.004 0.000 0.208 188 L C 2.499 179.409 176.870 0.067 0.000 1.073 188 L CA 1.580 56.488 54.840 0.114 0.000 0.746 188 L CB -0.989 41.145 42.059 0.124 0.000 0.891 188 L HN 0.102 nan 8.230 nan 0.000 0.433 189 M N 0.019 119.675 119.600 0.094 0.000 2.190 189 M HA -0.357 4.126 4.480 0.004 0.000 0.252 189 M C 2.331 178.651 176.300 0.032 0.000 1.076 189 M CA 2.397 57.760 55.300 0.105 0.000 1.079 189 M CB -0.629 32.035 32.600 0.107 0.000 1.303 189 M HN 0.320 nan 8.290 nan 0.000 0.412 190 K N -0.527 119.899 120.400 0.042 0.000 2.002 190 K HA -0.255 4.068 4.320 0.004 0.000 0.209 190 K C 2.187 178.763 176.600 -0.039 0.000 1.048 190 K CA 2.037 58.331 56.287 0.011 0.000 0.930 190 K CB -0.382 32.135 32.500 0.030 0.000 0.714 190 K HN 0.453 nan 8.250 nan 0.000 0.438 191 K N 0.547 120.932 120.400 -0.025 0.000 2.032 191 K HA -0.207 4.115 4.320 0.004 0.000 0.209 191 K C 1.818 178.351 176.600 -0.111 0.000 1.048 191 K CA 1.820 58.081 56.287 -0.044 0.000 0.927 191 K CB -0.052 32.467 32.500 0.032 0.000 0.712 191 K HN 0.180 nan 8.250 nan 0.000 0.441 192 E N 0.862 120.948 120.200 -0.190 0.000 2.038 192 E HA -0.210 4.143 4.350 0.004 0.000 0.195 192 E C 2.235 178.719 176.600 -0.192 0.000 1.000 192 E CA 1.362 57.546 56.400 -0.359 0.000 0.803 192 E CB -0.282 28.735 29.700 -1.137 0.000 0.750 192 E HN 0.402 nan 8.360 nan 0.000 0.448 193 L N 0.778 121.915 121.223 -0.144 0.000 2.156 193 L HA -0.131 4.212 4.340 0.004 0.000 0.208 193 L C 2.059 178.935 176.870 0.010 0.000 1.095 193 L CA 0.781 55.633 54.840 0.020 0.000 0.770 193 L CB -0.351 41.742 42.059 0.057 0.000 0.914 193 L HN 0.135 nan 8.230 nan 0.000 0.439 194 N N -1.208 117.449 118.700 -0.072 0.000 2.142 194 N HA -0.188 4.554 4.740 0.004 0.000 0.186 194 N C 1.803 177.189 175.510 -0.206 0.000 1.023 194 N CA 0.975 53.941 53.050 -0.140 0.000 0.852 194 N CB -0.086 38.282 38.487 -0.199 0.000 0.998 194 N HN 0.211 nan 8.380 nan 0.000 0.424 195 Y N 0.144 120.257 120.300 -0.312 0.000 2.114 195 Y HA -0.140 4.413 4.550 0.006 0.000 0.284 195 Y C 1.783 177.489 175.900 -0.322 0.000 1.143 195 Y CA 1.334 59.181 58.100 -0.421 0.000 1.135 195 Y CB -0.312 37.678 38.460 -0.783 0.000 0.980 195 Y HN 0.031 nan 8.280 nan 0.000 0.499 196 F N -1.208 118.772 119.950 0.050 0.000 2.293 196 F HA -0.172 4.354 4.527 -0.001 0.000 0.300 196 F C 2.317 178.133 175.800 0.027 0.000 1.086 196 F CA 0.645 58.681 58.000 0.059 0.000 1.375 196 F CB -0.320 38.734 39.000 0.090 0.000 1.045 196 F HN 0.027 nan 8.300 nan 0.000 0.516 197 A N -0.190 122.714 122.820 0.141 0.000 1.930 197 A HA -0.126 4.197 4.320 0.004 0.000 0.215 197 A C 2.052 179.641 177.584 0.009 0.000 1.176 197 A CA 1.398 53.478 52.037 0.073 0.000 0.632 197 A CB -0.417 18.606 19.000 0.039 0.000 0.819 197 A HN 0.263 nan 8.150 nan 0.000 0.445 198 K N 0.340 120.709 120.400 -0.051 0.000 2.025 198 K HA 0.058 4.381 4.320 0.004 0.000 0.207 198 K C 2.017 178.558 176.600 -0.099 0.000 1.049 198 K CA 1.546 57.775 56.287 -0.096 0.000 0.933 198 K CB -0.515 31.885 32.500 -0.166 0.000 0.714 198 K HN 0.251 nan 8.250 nan 0.000 0.438 199 A N 0.648 123.412 122.820 -0.095 0.000 1.948 199 A HA -0.147 4.175 4.320 0.004 0.000 0.220 199 A C 2.105 179.598 177.584 -0.152 0.000 1.177 199 A CA 1.867 53.804 52.037 -0.166 0.000 0.636 199 A CB -0.633 18.315 19.000 -0.088 0.000 0.815 199 A HN 0.367 nan 8.150 nan 0.000 0.449 200 L N -1.796 119.443 121.223 0.027 0.000 2.298 200 L HA 0.072 4.414 4.340 0.004 0.000 0.209 200 L C 2.004 178.918 176.870 0.073 0.000 1.084 200 L CA 0.532 55.440 54.840 0.112 0.000 0.816 200 L CB -0.109 42.050 42.059 0.166 0.000 0.967 200 L HN 0.221 nan 8.230 nan 0.000 0.460 201 E N -0.828 119.389 120.200 0.028 0.000 2.431 201 E HA 0.164 4.517 4.350 0.004 0.000 0.200 201 E C 0.348 176.945 176.600 -0.006 0.000 0.995 201 E CA 0.244 56.656 56.400 0.020 0.000 0.915 201 E CB 0.956 30.666 29.700 0.017 0.000 0.930 201 E HN 0.092 nan 8.360 nan 0.000 0.496 202 S N 2.166 117.843 115.700 -0.039 0.000 2.407 202 S HA 0.236 4.709 4.470 0.004 0.000 0.166 202 S C -2.626 171.916 174.600 -0.097 0.000 1.445 202 S CA -0.874 57.295 58.200 -0.053 0.000 1.260 202 S CB 1.325 64.492 63.200 -0.056 0.000 1.401 202 S HN 0.020 nan 8.310 nan 0.000 0.379 203 P HA 0.197 nan 4.420 nan 0.000 0.271 203 P C -0.262 176.940 177.300 -0.164 0.000 1.216 203 P CA -0.128 62.811 63.100 -0.267 0.000 0.771 203 P CB 0.560 32.038 31.700 -0.370 0.000 0.864 204 E N 3.354 123.445 120.200 -0.182 0.000 2.376 204 E HA 0.111 4.463 4.350 0.004 0.000 0.266 204 E C 0.303 176.880 176.600 -0.038 0.000 1.009 204 E CA 0.368 56.712 56.400 -0.093 0.000 0.902 204 E CB 0.689 30.338 29.700 -0.085 0.000 0.972 204 E HN 0.376 nan 8.360 nan 0.000 0.439 205 R N 2.788 123.295 120.500 0.012 0.000 2.740 205 R HA 0.424 4.767 4.340 0.004 0.000 0.282 205 R C -2.357 173.970 176.300 0.045 0.000 0.969 205 R CA -1.984 54.154 56.100 0.064 0.000 0.918 205 R CB 1.347 31.692 30.300 0.074 0.000 1.175 205 R HN 0.244 nan 8.270 nan 0.000 0.464 206 P HA 0.024 nan 4.420 nan 0.000 0.271 206 P C -1.194 176.206 177.300 0.165 0.000 1.216 206 P CA 0.030 63.183 63.100 0.089 0.000 0.776 206 P CB 0.398 32.128 31.700 0.051 0.000 0.881 207 F N 4.261 124.206 119.950 -0.007 0.000 2.388 207 F HA 0.481 5.012 4.527 0.006 0.000 0.358 207 F C -0.930 174.862 175.800 -0.012 0.000 1.122 207 F CA -1.424 56.575 58.000 -0.003 0.000 1.056 207 F CB 0.743 39.748 39.000 0.007 0.000 1.155 207 F HN 0.109 nan 8.300 nan 0.000 0.461 208 L N 6.962 128.322 121.223 0.228 0.000 2.322 208 L HA 0.773 5.115 4.340 0.004 0.000 0.281 208 L C -1.064 175.770 176.870 -0.060 0.000 1.014 208 L CA -0.313 54.512 54.840 -0.025 0.000 0.815 208 L CB 1.441 43.490 42.059 -0.015 0.000 1.247 208 L HN 0.626 nan 8.230 nan 0.000 0.421 209 A N 6.447 129.153 122.820 -0.191 0.000 2.318 209 A HA 0.780 5.103 4.320 0.004 0.000 0.324 209 A C -0.762 176.732 177.584 -0.151 0.000 1.170 209 A CA -0.524 51.438 52.037 -0.126 0.000 0.810 209 A CB 0.447 19.344 19.000 -0.172 0.000 1.198 209 A HN 0.690 nan 8.150 nan 0.000 0.484 210 I N 2.893 123.386 120.570 -0.128 0.000 2.362 210 I HA 0.409 4.582 4.170 0.004 0.000 0.289 210 I C -0.990 175.108 176.117 -0.033 0.000 0.994 210 I CA -0.310 60.834 61.300 -0.260 0.000 1.158 210 I CB 1.386 38.964 38.000 -0.703 0.000 1.315 210 I HN 0.447 nan 8.210 nan 0.000 0.451 211 L N 5.928 127.107 121.223 -0.075 0.000 2.406 211 L HA 0.769 5.112 4.340 0.004 0.000 0.272 211 L C 0.118 176.985 176.870 -0.005 0.000 0.980 211 L CA -0.384 54.463 54.840 0.013 0.000 0.831 211 L CB 2.009 44.055 42.059 -0.022 0.000 1.253 211 L HN 0.725 nan 8.230 nan 0.000 0.406 212 G N 0.871 109.717 108.800 0.077 0.000 2.630 212 G HA2 0.894 4.857 3.960 0.004 0.000 0.296 212 G HA3 0.894 4.857 3.960 0.004 0.000 0.296 212 G C -0.721 174.222 174.900 0.071 0.000 1.285 212 G CA -0.485 44.657 45.100 0.071 0.000 0.958 212 G HN 0.893 nan 8.290 nan 0.000 0.479 213 G N -2.101 106.746 108.800 0.078 0.000 2.361 213 G HA2 0.538 4.501 3.960 0.004 0.000 0.305 213 G HA3 0.538 4.501 3.960 0.004 0.000 0.305 213 G C 0.413 175.362 174.900 0.082 0.000 1.367 213 G CA 0.385 45.530 45.100 0.076 0.000 0.951 213 G HN 1.582 nan 8.290 nan 0.000 0.615 214 A N -0.715 122.147 122.820 0.070 0.000 1.903 214 A HA 0.486 4.808 4.320 0.004 0.000 0.213 214 A C 1.156 178.772 177.584 0.054 0.000 1.185 214 A CA 1.516 53.592 52.037 0.064 0.000 0.628 214 A CB -0.030 18.988 19.000 0.030 0.000 0.830 214 A HN 0.416 nan 8.150 nan 0.000 0.446 215 K N -0.729 119.693 120.400 0.036 0.000 2.328 215 K HA 0.542 4.865 4.320 0.004 0.000 0.246 215 K C 0.514 177.127 176.600 0.022 0.000 0.955 215 K CA -0.351 55.944 56.287 0.013 0.000 0.817 215 K CB 2.072 34.566 32.500 -0.010 0.000 1.208 215 K HN -0.031 nan 8.250 nan 0.000 0.432 216 V N 0.820 120.730 119.914 -0.007 0.000 2.672 216 V HA -0.062 4.061 4.120 0.004 0.000 0.242 216 V C 2.052 178.132 176.094 -0.023 0.000 1.059 216 V CA 1.591 63.893 62.300 0.004 0.000 1.081 216 V CB -0.330 31.455 31.823 -0.063 0.000 0.752 216 V HN 0.863 nan 8.190 nan 0.000 0.472 217 A N 1.715 124.500 122.820 -0.059 0.000 1.986 217 A HA -0.278 4.045 4.320 0.004 0.000 0.220 217 A C 1.833 179.400 177.584 -0.027 0.000 1.171 217 A CA 2.136 54.140 52.037 -0.055 0.000 0.640 217 A CB -0.654 18.307 19.000 -0.064 0.000 0.811 217 A HN 0.741 nan 8.150 nan 0.000 0.451 218 D N -1.199 119.191 120.400 -0.016 0.000 2.349 218 D HA -0.003 4.639 4.640 0.004 0.000 0.224 218 D C 0.994 177.294 176.300 0.001 0.000 1.029 218 D CA 0.552 54.548 54.000 -0.007 0.000 0.879 218 D CB -0.112 40.685 40.800 -0.005 0.000 0.906 218 D HN 0.496 nan 8.370 nan 0.000 0.528 219 K N 0.082 120.488 120.400 0.011 0.000 2.447 219 K HA 0.182 4.504 4.320 0.004 0.000 0.205 219 K C 1.428 178.044 176.600 0.027 0.000 1.059 219 K CA -0.392 55.907 56.287 0.021 0.000 1.065 219 K CB 0.938 33.463 32.500 0.041 0.000 0.885 219 K HN -0.029 nan 8.250 nan 0.000 0.545 220 I N 1.268 121.848 120.570 0.017 0.000 2.151 220 I HA -0.288 3.885 4.170 0.004 0.000 0.243 220 I C 2.371 178.497 176.117 0.016 0.000 1.080 220 I CA 1.764 63.075 61.300 0.018 0.000 1.339 220 I CB -0.897 37.103 38.000 0.001 0.000 1.039 220 I HN 0.226 nan 8.210 nan 0.000 0.409 221 Q N 0.905 120.708 119.800 0.006 0.000 2.046 221 Q HA -0.155 4.187 4.340 0.004 0.000 0.200 221 Q C 2.134 178.135 176.000 0.002 0.000 0.975 221 Q CA 1.278 57.082 55.803 0.003 0.000 0.836 221 Q CB -0.579 28.157 28.738 -0.003 0.000 0.896 221 Q HN 0.400 nan 8.270 nan 0.000 0.428 222 L N 0.184 121.407 121.223 0.000 0.000 1.963 222 L HA -0.226 4.117 4.340 0.004 0.000 0.220 222 L C 2.062 178.933 176.870 0.002 0.000 1.076 222 L CA 2.013 56.852 54.840 -0.001 0.000 0.772 222 L CB -0.838 41.220 42.059 -0.001 0.000 0.892 222 L HN 0.408 nan 8.230 nan 0.000 0.435 223 I N -0.324 120.253 120.570 0.011 0.000 2.127 223 I HA -0.352 3.821 4.170 0.004 0.000 0.241 223 I C 2.296 178.415 176.117 0.003 0.000 1.075 223 I CA 1.539 62.844 61.300 0.009 0.000 1.334 223 I CB -0.682 37.343 38.000 0.043 0.000 1.040 223 I HN 0.418 nan 8.210 nan 0.000 0.405 224 N N 0.908 119.615 118.700 0.012 0.000 2.061 224 N HA -0.234 4.509 4.740 0.004 0.000 0.193 224 N C 1.688 177.199 175.510 0.001 0.000 1.030 224 N CA 1.793 54.848 53.050 0.008 0.000 0.856 224 N CB -0.631 37.862 38.487 0.010 0.000 1.023 224 N HN 0.379 nan 8.380 nan 0.000 0.424 225 N N -0.082 118.619 118.700 0.002 0.000 2.135 225 N HA 0.026 4.768 4.740 0.004 0.000 0.186 225 N C 1.721 177.231 175.510 0.001 0.000 1.027 225 N CA 0.794 53.848 53.050 0.007 0.000 0.849 225 N CB 0.016 38.510 38.487 0.011 0.000 1.002 225 N HN 0.056 nan 8.380 nan 0.000 0.425 226 M N 0.321 119.913 119.600 -0.013 0.000 2.108 226 M HA -0.126 4.357 4.480 0.004 0.000 0.261 226 M C 1.881 178.131 176.300 -0.083 0.000 1.066 226 M CA 1.156 56.426 55.300 -0.050 0.000 1.107 226 M CB -1.188 31.372 32.600 -0.065 0.000 1.356 226 M HN 0.272 nan 8.290 nan 0.000 0.406 227 L N -0.186 121.002 121.223 -0.059 0.000 2.261 227 L HA -0.237 4.106 4.340 0.004 0.000 0.216 227 L C 1.493 178.338 176.870 -0.041 0.000 1.114 227 L CA 0.878 55.684 54.840 -0.056 0.000 0.777 227 L CB -0.646 41.395 42.059 -0.029 0.000 0.910 227 L HN 0.305 nan 8.230 nan 0.000 0.440 228 D N -0.548 119.838 120.400 -0.022 0.000 2.349 228 D HA -0.046 4.596 4.640 0.004 0.000 0.215 228 D C 1.816 178.120 176.300 0.007 0.000 1.016 228 D CA 0.719 54.718 54.000 -0.003 0.000 0.870 228 D CB 0.460 41.267 40.800 0.012 0.000 0.917 228 D HN 0.357 nan 8.370 nan 0.000 0.524 229 K N -0.074 120.318 120.400 -0.013 0.000 2.367 229 K HA 0.090 4.413 4.320 0.004 0.000 0.198 229 K C 0.807 177.385 176.600 -0.036 0.000 1.132 229 K CA 0.048 56.361 56.287 0.042 0.000 0.941 229 K CB 1.328 33.916 32.500 0.147 0.000 1.052 229 K HN -0.052 nan 8.250 nan 0.000 0.507 230 V N 0.393 120.144 119.914 -0.271 0.000 2.785 230 V HA 0.181 4.303 4.120 0.004 0.000 0.300 230 V C 0.202 176.181 176.094 -0.192 0.000 1.062 230 V CA -0.512 61.489 62.300 -0.497 0.000 1.029 230 V CB 1.464 32.886 31.823 -0.667 0.000 1.024 230 V HN 0.140 nan 8.190 nan 0.000 0.477 231 N N 1.306 119.938 118.700 -0.114 0.000 2.333 231 N HA 0.112 4.855 4.740 0.004 0.000 0.178 231 N C 0.257 175.722 175.510 -0.075 0.000 1.018 231 N CA 0.824 53.844 53.050 -0.049 0.000 0.882 231 N CB 0.152 38.646 38.487 0.011 0.000 0.984 231 N HN 0.862 nan 8.380 nan 0.000 0.434 232 E N -0.241 119.892 120.200 -0.112 0.000 2.392 232 E HA 0.480 4.832 4.350 0.004 0.000 0.269 232 E C -1.242 175.263 176.600 -0.159 0.000 0.924 232 E CA -0.729 55.606 56.400 -0.109 0.000 0.784 232 E CB 2.681 32.336 29.700 -0.076 0.000 1.292 232 E HN -0.069 nan 8.360 nan 0.000 0.447 233 M N 2.561 122.073 119.600 -0.147 0.000 2.255 233 M HA 0.398 4.881 4.480 0.004 0.000 0.275 233 M C -2.127 174.061 176.300 -0.187 0.000 1.050 233 M CA -0.317 54.878 55.300 -0.175 0.000 0.978 233 M CB 1.193 33.692 32.600 -0.169 0.000 1.761 233 M HN 0.516 nan 8.290 nan 0.000 0.479 234 I N 5.158 125.585 120.570 -0.238 0.000 2.385 234 I HA 0.404 4.576 4.170 0.004 0.000 0.294 234 I C -0.761 175.176 176.117 -0.301 0.000 0.988 234 I CA -0.561 60.561 61.300 -0.298 0.000 1.265 234 I CB 1.659 39.359 38.000 -0.501 0.000 1.388 234 I HN 0.650 nan 8.210 nan 0.000 0.480 235 I N 5.371 125.767 120.570 -0.290 0.000 2.382 235 I HA 0.498 4.671 4.170 0.004 0.000 0.285 235 I C 0.332 176.316 176.117 -0.223 0.000 1.007 235 I CA 0.120 61.234 61.300 -0.311 0.000 1.142 235 I CB 1.448 39.118 38.000 -0.550 0.000 1.289 235 I HN 0.656 nan 8.210 nan 0.000 0.453 236 G N 3.091 111.793 108.800 -0.164 0.000 3.015 236 G HA2 0.784 4.747 3.960 0.004 0.000 0.281 236 G HA3 0.784 4.747 3.960 0.004 0.000 0.281 236 G C -0.260 174.642 174.900 0.003 0.000 1.386 236 G CA -0.345 44.714 45.100 -0.069 0.000 0.959 236 G HN 0.941 nan 8.290 nan 0.000 0.522 237 G N -1.285 107.553 108.800 0.063 0.000 2.584 237 G HA2 0.292 4.254 3.960 0.004 0.000 0.229 237 G HA3 0.292 4.254 3.960 0.004 0.000 0.229 237 G C 1.163 176.106 174.900 0.071 0.000 1.320 237 G CA 0.493 45.654 45.100 0.102 0.000 0.891 237 G HN 1.891 nan 8.290 nan 0.000 0.573 238 G N -0.063 108.824 108.800 0.146 0.000 2.650 238 G HA2 0.262 4.224 3.960 0.004 0.000 0.214 238 G HA3 0.262 4.224 3.960 0.004 0.000 0.214 238 G C 1.825 176.850 174.900 0.209 0.000 1.136 238 G CA 1.733 46.984 45.100 0.252 0.000 0.789 238 G HN 1.434 nan 8.290 nan 0.000 0.536 239 M N -0.099 119.582 119.600 0.134 0.000 2.374 239 M HA 0.354 4.836 4.480 0.004 0.000 0.264 239 M C 2.335 178.788 176.300 0.255 0.000 1.067 239 M CA 1.458 56.860 55.300 0.171 0.000 1.103 239 M CB -0.023 32.672 32.600 0.159 0.000 1.402 239 M HN 0.054 nan 8.290 nan 0.000 0.444 240 A N 0.414 123.289 122.820 0.092 0.000 2.014 240 A HA 0.076 4.399 4.320 0.004 0.000 0.218 240 A C 1.760 179.415 177.584 0.118 0.000 1.163 240 A CA 0.784 52.876 52.037 0.091 0.000 0.652 240 A CB -1.114 17.843 19.000 -0.073 0.000 0.808 240 A HN 0.617 nan 8.150 nan 0.000 0.449 241 F N 0.527 120.622 119.950 0.242 0.000 2.126 241 F HA -0.196 4.334 4.527 0.005 0.000 0.299 241 F C 2.745 178.696 175.800 0.253 0.000 1.096 241 F CA 1.600 59.708 58.000 0.180 0.000 1.255 241 F CB -0.850 38.209 39.000 0.099 0.000 0.997 241 F HN 0.128 nan 8.300 nan 0.000 0.479 242 T N 0.402 115.196 114.554 0.400 0.000 2.665 242 T HA -0.230 4.122 4.350 0.004 0.000 0.268 242 T C 1.665 176.454 174.700 0.150 0.000 1.035 242 T CA 1.729 63.959 62.100 0.216 0.000 1.151 242 T CB -0.668 68.110 68.868 -0.151 0.000 0.862 242 T HN 0.075 nan 8.240 nan 0.000 0.438 243 F N 0.900 120.925 119.950 0.126 0.000 2.095 243 F HA -0.010 4.519 4.527 0.004 0.000 0.298 243 F C 2.186 178.060 175.800 0.123 0.000 1.104 243 F CA 1.032 59.091 58.000 0.098 0.000 1.232 243 F CB -0.576 38.457 39.000 0.055 0.000 0.987 243 F HN 0.074 nan 8.300 nan 0.000 0.475 244 L N -0.277 121.145 121.223 0.332 0.000 2.109 244 L HA -0.180 4.163 4.340 0.004 0.000 0.207 244 L C 2.364 179.354 176.870 0.200 0.000 1.086 244 L CA 1.237 56.228 54.840 0.251 0.000 0.760 244 L CB -0.610 41.607 42.059 0.263 0.000 0.910 244 L HN 0.059 nan 8.230 nan 0.000 0.437 245 K N 0.022 120.552 120.400 0.217 0.000 2.097 245 K HA -0.152 4.171 4.320 0.004 0.000 0.206 245 K C 1.876 178.542 176.600 0.110 0.000 1.049 245 K CA 1.379 57.745 56.287 0.131 0.000 0.933 245 K CB 0.085 32.640 32.500 0.091 0.000 0.717 245 K HN 0.092 nan 8.250 nan 0.000 0.442 246 V N 0.795 120.799 119.914 0.150 0.000 2.535 246 V HA -0.102 4.020 4.120 0.004 0.000 0.246 246 V C 1.943 178.089 176.094 0.088 0.000 1.045 246 V CA 1.174 63.537 62.300 0.104 0.000 1.058 246 V CB -0.111 31.757 31.823 0.075 0.000 0.689 246 V HN 0.285 nan 8.190 nan 0.000 0.461 247 L N -0.365 120.928 121.223 0.115 0.000 2.567 247 L HA 0.202 4.545 4.340 0.004 0.000 0.225 247 L C 1.173 178.097 176.870 0.091 0.000 1.119 247 L CA 0.905 55.809 54.840 0.107 0.000 0.871 247 L CB -0.116 42.029 42.059 0.143 0.000 1.036 247 L HN 0.403 nan 8.230 nan 0.000 0.459 248 N N -1.428 117.328 118.700 0.093 0.000 1.986 248 N HA 0.055 4.798 4.740 0.004 0.000 0.227 248 N C -0.387 175.161 175.510 0.063 0.000 1.387 248 N CA -0.217 52.881 53.050 0.080 0.000 0.810 248 N CB 0.618 39.165 38.487 0.100 0.000 1.140 248 N HN -0.018 nan 8.380 nan 0.000 0.504 249 N N 1.482 120.214 118.700 0.055 0.000 2.707 249 N HA -0.236 4.507 4.740 0.004 0.000 0.253 249 N C -0.521 175.004 175.510 0.025 0.000 0.998 249 N CA 0.441 53.507 53.050 0.028 0.000 0.751 249 N CB -0.696 37.797 38.487 0.011 0.000 0.920 249 N HN 0.474 nan 8.380 nan 0.000 0.539 250 M N 0.412 120.043 119.600 0.051 0.000 2.245 250 M HA 0.093 4.575 4.480 0.004 0.000 0.344 250 M C 0.419 176.721 176.300 0.004 0.000 1.170 250 M CA -0.025 55.305 55.300 0.051 0.000 1.135 250 M CB 0.617 33.281 32.600 0.106 0.000 1.574 250 M HN 0.082 nan 8.290 nan 0.000 0.452 251 E N 4.279 124.470 120.200 -0.015 0.000 2.166 251 E HA 0.139 4.492 4.350 0.004 0.000 0.279 251 E C 0.215 176.764 176.600 -0.086 0.000 1.095 251 E CA 0.096 56.465 56.400 -0.053 0.000 0.888 251 E CB -0.002 29.671 29.700 -0.044 0.000 1.041 251 E HN 0.628 nan 8.360 nan 0.000 0.414 252 I N 2.066 122.558 120.570 -0.129 0.000 3.883 252 I HA 0.424 4.597 4.170 0.004 0.000 0.326 252 I C 1.196 177.159 176.117 -0.257 0.000 1.283 252 I CA 0.078 61.233 61.300 -0.243 0.000 1.161 252 I CB -0.177 37.676 38.000 -0.245 0.000 1.012 252 I HN 0.622 nan 8.210 nan 0.000 0.421 253 G N 2.877 111.589 108.800 -0.146 0.000 2.660 253 G HA2 -0.446 3.517 3.960 0.004 0.000 0.321 253 G HA3 -0.446 3.517 3.960 0.004 0.000 0.321 253 G C 0.849 175.688 174.900 -0.102 0.000 1.246 253 G CA 1.346 46.395 45.100 -0.085 0.000 1.000 253 G HN 0.630 nan 8.290 nan 0.000 0.550 254 T N -1.273 113.230 114.554 -0.085 0.000 3.122 254 T HA 0.561 4.913 4.350 0.004 0.000 0.250 254 T C 1.102 175.719 174.700 -0.139 0.000 1.067 254 T CA 1.023 63.072 62.100 -0.084 0.000 0.966 254 T CB 0.089 68.932 68.868 -0.041 0.000 1.002 254 T HN 0.766 nan 8.240 nan 0.000 0.542 255 S N 1.811 117.342 115.700 -0.281 0.000 2.569 255 S HA 0.267 4.740 4.470 0.004 0.000 0.274 255 S C 0.296 174.788 174.600 -0.181 0.000 1.353 255 S CA -0.639 57.299 58.200 -0.437 0.000 1.023 255 S CB 0.056 62.497 63.200 -1.266 0.000 0.876 255 S HN 0.331 nan 8.310 nan 0.000 0.540 256 L N 2.330 123.523 121.223 -0.049 0.000 2.559 256 L HA 0.159 4.501 4.340 0.004 0.000 0.274 256 L C -0.302 176.686 176.870 0.196 0.000 1.205 256 L CA 0.957 55.838 54.840 0.068 0.000 0.907 256 L CB -0.543 41.566 42.059 0.083 0.000 1.153 256 L HN 0.541 nan 8.230 nan 0.000 0.490 257 F N 3.837 123.789 119.950 0.003 0.000 2.513 257 F HA 0.253 4.783 4.527 0.005 0.000 0.358 257 F C 0.145 175.944 175.800 -0.001 0.000 1.118 257 F CA -1.036 56.973 58.000 0.015 0.000 1.037 257 F CB 0.688 39.683 39.000 -0.008 0.000 1.276 257 F HN 0.443 nan 8.300 nan 0.000 0.446 258 D N 5.331 125.401 120.400 -0.549 0.000 2.367 258 D HA -0.042 4.601 4.640 0.004 0.000 0.255 258 D C 1.032 176.865 176.300 -0.777 0.000 1.300 258 D CA 0.537 54.239 54.000 -0.496 0.000 0.959 258 D CB 0.722 41.327 40.800 -0.324 0.000 1.064 258 D HN 0.800 nan 8.370 nan 0.000 0.509 259 E N 2.732 122.643 120.200 -0.482 0.000 2.152 259 E HA -0.149 4.203 4.350 0.004 0.000 0.192 259 E C 0.863 177.338 176.600 -0.208 0.000 0.983 259 E CA 0.706 56.921 56.400 -0.308 0.000 0.818 259 E CB 0.532 30.234 29.700 0.004 0.000 0.758 259 E HN 0.472 nan 8.360 nan 0.000 0.467 260 E N -0.325 119.765 120.200 -0.184 0.000 2.033 260 E HA -0.067 4.285 4.350 0.004 0.000 0.189 260 E C 2.079 178.584 176.600 -0.159 0.000 0.979 260 E CA 1.009 57.331 56.400 -0.130 0.000 0.802 260 E CB -0.785 28.860 29.700 -0.092 0.000 0.763 260 E HN 0.328 nan 8.360 nan 0.000 0.449 261 G N 1.272 109.952 108.800 -0.201 0.000 2.501 261 G HA2 -0.198 3.765 3.960 0.004 0.000 0.220 261 G HA3 -0.198 3.765 3.960 0.004 0.000 0.220 261 G C 1.646 176.378 174.900 -0.280 0.000 1.114 261 G CA 1.077 46.050 45.100 -0.211 0.000 0.757 261 G HN 0.348 nan 8.290 nan 0.000 0.559 262 A N 0.899 123.530 122.820 -0.316 0.000 1.933 262 A HA 0.008 4.331 4.320 0.004 0.000 0.218 262 A C 2.246 179.747 177.584 -0.138 0.000 1.175 262 A CA 1.744 53.623 52.037 -0.262 0.000 0.628 262 A CB -0.260 18.605 19.000 -0.225 0.000 0.814 262 A HN 0.393 nan 8.150 nan 0.000 0.444 263 K N -0.625 119.712 120.400 -0.105 0.000 2.439 263 K HA -0.006 4.316 4.320 0.004 0.000 0.197 263 K C 1.014 177.578 176.600 -0.060 0.000 1.041 263 K CA 1.185 57.437 56.287 -0.057 0.000 0.970 263 K CB -0.095 32.382 32.500 -0.039 0.000 0.773 263 K HN 0.739 nan 8.250 nan 0.000 0.479 264 I N -4.372 116.145 120.570 -0.089 0.000 4.082 264 I HA 0.073 4.246 4.170 0.004 0.000 0.337 264 I C 1.240 177.311 176.117 -0.077 0.000 1.352 264 I CA 0.015 61.275 61.300 -0.067 0.000 1.097 264 I CB -0.145 37.822 38.000 -0.054 0.000 1.048 264 I HN -0.303 nan 8.210 nan 0.000 0.393 265 V N 1.660 121.482 119.914 -0.153 0.000 2.278 265 V HA -0.369 3.754 4.120 0.004 0.000 0.251 265 V C 2.750 178.834 176.094 -0.017 0.000 1.062 265 V CA 2.660 64.841 62.300 -0.197 0.000 1.038 265 V CB -0.785 30.828 31.823 -0.351 0.000 0.646 265 V HN 0.642 nan 8.190 nan 0.000 0.447 266 K N -0.253 120.139 120.400 -0.013 0.000 2.107 266 K HA -0.286 4.037 4.320 0.004 0.000 0.211 266 K C 1.742 178.359 176.600 0.028 0.000 1.049 266 K CA 2.293 58.591 56.287 0.019 0.000 0.927 266 K CB -0.260 32.245 32.500 0.008 0.000 0.714 266 K HN 0.595 nan 8.250 nan 0.000 0.452 267 D N 0.475 120.885 120.400 0.017 0.000 2.183 267 D HA -0.094 4.549 4.640 0.004 0.000 0.205 267 D C 2.135 178.457 176.300 0.036 0.000 0.962 267 D CA 0.783 54.795 54.000 0.020 0.000 0.849 267 D CB -0.171 40.634 40.800 0.008 0.000 0.978 267 D HN 0.261 nan 8.370 nan 0.000 0.488 268 L N 0.436 121.692 121.223 0.056 0.000 2.012 268 L HA -0.174 4.169 4.340 0.004 0.000 0.210 268 L C 2.583 179.506 176.870 0.089 0.000 1.073 268 L CA 0.922 55.815 54.840 0.089 0.000 0.748 268 L CB -0.483 41.675 42.059 0.167 0.000 0.891 268 L HN 0.011 nan 8.230 nan 0.000 0.431 269 M N -0.698 118.966 119.600 0.108 0.000 2.117 269 M HA -0.169 4.314 4.480 0.004 0.000 0.262 269 M C 2.602 178.932 176.300 0.050 0.000 1.065 269 M CA 1.521 56.875 55.300 0.089 0.000 1.114 269 M CB -1.315 31.349 32.600 0.107 0.000 1.361 269 M HN 0.217 nan 8.290 nan 0.000 0.408 270 S N 0.240 115.965 115.700 0.042 0.000 2.368 270 S HA -0.177 4.296 4.470 0.004 0.000 0.225 270 S C 2.026 176.638 174.600 0.021 0.000 1.030 270 S CA 1.601 59.817 58.200 0.028 0.000 0.999 270 S CB -0.070 63.144 63.200 0.023 0.000 0.844 270 S HN 0.480 nan 8.310 nan 0.000 0.459 271 K N 0.405 120.818 120.400 0.022 0.000 2.103 271 K HA 0.056 4.378 4.320 0.004 0.000 0.204 271 K C 2.208 178.813 176.600 0.008 0.000 1.052 271 K CA 1.000 57.296 56.287 0.014 0.000 0.945 271 K CB -0.506 32.002 32.500 0.014 0.000 0.722 271 K HN 0.345 nan 8.250 nan 0.000 0.443 272 A N 1.696 124.521 122.820 0.009 0.000 1.873 272 A HA -0.272 4.051 4.320 0.004 0.000 0.218 272 A C 2.036 179.618 177.584 -0.003 0.000 1.193 272 A CA 2.067 54.102 52.037 -0.005 0.000 0.629 272 A CB -0.818 18.178 19.000 -0.006 0.000 0.826 272 A HN 0.603 nan 8.150 nan 0.000 0.447 273 E N -0.031 120.173 120.200 0.006 0.000 2.097 273 E HA -0.288 4.065 4.350 0.004 0.000 0.196 273 E C 2.023 178.626 176.600 0.004 0.000 1.000 273 E CA 1.857 58.260 56.400 0.006 0.000 0.804 273 E CB -0.145 29.563 29.700 0.013 0.000 0.740 273 E HN 0.767 nan 8.360 nan 0.000 0.454 274 K N -0.329 120.074 120.400 0.005 0.000 2.288 274 K HA -0.052 4.270 4.320 0.004 0.000 0.201 274 K C 1.268 177.869 176.600 0.002 0.000 1.048 274 K CA 1.568 57.858 56.287 0.005 0.000 0.956 274 K CB 0.077 32.581 32.500 0.006 0.000 0.746 274 K HN -0.017 nan 8.250 nan 0.000 0.461 275 N N -0.018 118.681 118.700 -0.001 0.000 2.353 275 N HA 0.109 4.852 4.740 0.004 0.000 0.185 275 N C 0.449 175.954 175.510 -0.008 0.000 1.098 275 N CA 0.889 53.936 53.050 -0.004 0.000 0.872 275 N CB 1.084 39.566 38.487 -0.009 0.000 0.970 275 N HN 0.492 nan 8.380 nan 0.000 0.467 276 G N -0.455 108.340 108.800 -0.008 0.000 2.148 276 G HA2 -0.265 3.698 3.960 0.004 0.000 0.254 276 G HA3 -0.265 3.698 3.960 0.004 0.000 0.254 276 G C -0.131 174.757 174.900 -0.019 0.000 0.981 276 G CA 0.224 45.318 45.100 -0.009 0.000 0.670 276 G HN 0.167 nan 8.290 nan 0.000 0.528 277 V N 0.926 120.823 119.914 -0.028 0.000 2.572 277 V HA 0.259 4.382 4.120 0.004 0.000 0.291 277 V C 1.071 177.141 176.094 -0.041 0.000 1.039 277 V CA 0.211 62.483 62.300 -0.046 0.000 1.055 277 V CB 1.521 33.306 31.823 -0.063 0.000 0.969 277 V HN 0.392 nan 8.190 nan 0.000 0.482 278 K N 5.641 126.014 120.400 -0.046 0.000 2.310 278 K HA 0.298 4.621 4.320 0.004 0.000 0.290 278 K C -0.641 175.924 176.600 -0.059 0.000 1.077 278 K CA -0.569 55.693 56.287 -0.042 0.000 0.922 278 K CB 0.317 32.795 32.500 -0.035 0.000 1.057 278 K HN 0.489 nan 8.250 nan 0.000 0.479 279 I N 4.357 124.894 120.570 -0.054 0.000 2.325 279 I HA 0.101 4.273 4.170 0.004 0.000 0.291 279 I C 0.038 176.116 176.117 -0.065 0.000 1.019 279 I CA -0.214 61.039 61.300 -0.079 0.000 1.302 279 I CB 1.161 39.113 38.000 -0.081 0.000 1.401 279 I HN 0.547 nan 8.210 nan 0.000 0.485 280 T N 7.913 122.423 114.554 -0.073 0.000 2.788 280 T HA 0.577 4.929 4.350 0.004 0.000 0.296 280 T C 0.136 174.837 174.700 0.001 0.000 1.009 280 T CA -0.365 61.724 62.100 -0.017 0.000 0.949 280 T CB 0.999 69.882 68.868 0.024 0.000 0.946 280 T HN 0.263 nan 8.240 nan 0.000 0.453 281 L N 5.237 126.464 121.223 0.006 0.000 2.352 281 L HA 0.567 4.909 4.340 0.004 0.000 0.269 281 L C -1.837 175.055 176.870 0.036 0.000 1.034 281 L CA -2.560 52.288 54.840 0.014 0.000 0.806 281 L CB 1.393 43.450 42.059 -0.004 0.000 1.244 281 L HN 0.357 nan 8.230 nan 0.000 0.447 282 P HA 0.022 nan 4.420 nan 0.000 0.271 282 P C 0.099 177.285 177.300 -0.191 0.000 1.218 282 P CA -0.108 62.873 63.100 -0.199 0.000 0.780 282 P CB 1.285 32.831 31.700 -0.256 0.000 0.901 283 V N -2.220 117.494 119.914 -0.332 0.000 3.548 283 V HA 0.273 4.396 4.120 0.004 0.000 0.279 283 V C 0.019 175.977 176.094 -0.228 0.000 1.446 283 V CA 0.324 62.522 62.300 -0.170 0.000 1.023 283 V CB -0.089 31.662 31.823 -0.119 0.000 0.820 283 V HN 0.576 nan 8.190 nan 0.000 0.438 284 D N -0.584 119.441 120.400 -0.626 0.000 2.643 284 D HA 0.609 5.252 4.640 0.004 0.000 0.283 284 D C -1.219 174.536 176.300 -0.908 0.000 1.242 284 D CA -0.674 53.043 54.000 -0.472 0.000 0.863 284 D CB 1.676 42.371 40.800 -0.175 0.000 1.382 284 D HN 0.068 nan 8.370 nan 0.000 0.444 285 F N -1.282 118.726 119.950 0.098 0.000 2.654 285 F HA 0.463 4.993 4.527 0.004 0.000 0.308 285 F C -0.642 175.264 175.800 0.177 0.000 1.108 285 F CA -1.122 56.978 58.000 0.167 0.000 0.957 285 F CB 2.326 41.474 39.000 0.246 0.000 1.309 285 F HN 0.127 nan 8.300 nan 0.000 0.446 286 V N 1.753 121.928 119.914 0.434 0.000 2.350 286 V HA 0.466 4.589 4.120 0.004 0.000 0.276 286 V C 0.016 176.397 176.094 0.478 0.000 1.028 286 V CA -0.553 61.999 62.300 0.421 0.000 0.860 286 V CB 1.309 33.402 31.823 0.450 0.000 0.990 286 V HN 0.849 nan 8.190 nan 0.000 0.453 287 T N 2.748 117.554 114.554 0.419 0.000 2.927 287 T HA 0.879 5.232 4.350 0.004 0.000 0.281 287 T C -0.219 174.826 174.700 0.574 0.000 0.998 287 T CA -0.352 61.998 62.100 0.417 0.000 1.019 287 T CB 2.043 71.108 68.868 0.329 0.000 1.061 287 T HN 0.972 nan 8.240 nan 0.000 0.518 288 A N 1.097 124.207 122.820 0.483 0.000 2.498 288 A HA 0.599 4.921 4.320 0.004 0.000 0.298 288 A C 0.701 178.285 177.584 0.001 0.000 1.075 288 A CA -0.524 51.719 52.037 0.343 0.000 0.714 288 A CB 1.367 20.483 19.000 0.194 0.000 1.299 288 A HN 0.935 nan 8.150 nan 0.000 0.407 289 D N 0.604 120.733 120.400 -0.451 0.000 2.355 289 D HA 0.024 4.667 4.640 0.004 0.000 0.218 289 D C 0.277 176.369 176.300 -0.346 0.000 1.004 289 D CA 0.741 54.252 54.000 -0.816 0.000 0.880 289 D CB 0.124 40.286 40.800 -1.063 0.000 0.911 289 D HN 0.666 nan 8.370 nan 0.000 0.528 290 K N -1.625 118.693 120.400 -0.137 0.000 2.658 290 K HA 0.182 4.504 4.320 0.004 0.000 0.293 290 K C -1.500 175.173 176.600 0.122 0.000 1.026 290 K CA -0.949 55.329 56.287 -0.014 0.000 0.871 290 K CB 0.014 32.492 32.500 -0.036 0.000 1.524 290 K HN -0.159 nan 8.250 nan 0.000 0.400 291 F N 2.101 122.069 119.950 0.029 0.000 2.677 291 F HA 0.149 4.679 4.527 0.004 0.000 0.358 291 F C -0.729 175.192 175.800 0.202 0.000 1.266 291 F CA 0.509 58.594 58.000 0.141 0.000 1.262 291 F CB -0.122 38.955 39.000 0.127 0.000 1.684 291 F HN 0.615 nan 8.300 nan 0.000 0.671 292 D N 1.196 121.548 120.400 -0.080 0.000 2.756 292 D HA 0.071 4.714 4.640 0.004 0.000 0.226 292 D C 0.644 176.500 176.300 -0.741 0.000 1.186 292 D CA -0.506 53.231 54.000 -0.438 0.000 0.845 292 D CB 1.471 42.130 40.800 -0.234 0.000 1.610 292 D HN 0.371 nan 8.370 nan 0.000 0.465 293 E N 1.190 120.473 120.200 -1.528 0.000 2.153 293 E HA -0.148 4.205 4.350 0.004 0.000 0.194 293 E C 0.186 176.534 176.600 -0.420 0.000 0.988 293 E CA 0.894 56.541 56.400 -1.256 0.000 0.811 293 E CB 0.181 28.933 29.700 -1.579 0.000 0.746 293 E HN 0.299 nan 8.360 nan 0.000 0.466 294 N N 0.437 118.930 118.700 -0.346 0.000 2.273 294 N HA 0.154 4.897 4.740 0.004 0.000 0.231 294 N C -0.517 174.935 175.510 -0.097 0.000 1.134 294 N CA 0.215 53.154 53.050 -0.184 0.000 0.856 294 N CB 0.956 39.337 38.487 -0.177 0.000 1.068 294 N HN 0.091 nan 8.380 nan 0.000 0.510 295 A N 0.974 123.773 122.820 -0.035 0.000 2.448 295 A HA 0.120 4.443 4.320 0.004 0.000 0.239 295 A C 0.558 178.175 177.584 0.054 0.000 1.080 295 A CA 0.044 52.090 52.037 0.015 0.000 0.779 295 A CB 0.488 19.545 19.000 0.095 0.000 1.026 295 A HN 0.151 nan 8.150 nan 0.000 0.499 296 K N 0.930 121.335 120.400 0.007 0.000 2.339 296 K HA 0.301 4.624 4.320 0.004 0.000 0.286 296 K C 0.338 177.095 176.600 0.261 0.000 1.050 296 K CA 0.334 56.672 56.287 0.085 0.000 0.956 296 K CB 0.549 33.073 32.500 0.040 0.000 0.990 296 K HN 0.820 nan 8.250 nan 0.000 0.475 297 T N -0.336 114.414 114.554 0.326 0.000 2.907 297 T HA 0.629 4.981 4.350 0.004 0.000 0.284 297 T C 0.496 175.465 174.700 0.449 0.000 1.004 297 T CA -0.802 61.566 62.100 0.446 0.000 1.063 297 T CB 1.811 70.847 68.868 0.280 0.000 0.992 297 T HN 0.578 nan 8.240 nan 0.000 0.483 298 G N 1.153 110.209 108.800 0.426 0.000 3.252 298 G HA2 0.725 4.688 3.960 0.004 0.000 0.181 298 G HA3 0.725 4.688 3.960 0.004 0.000 0.181 298 G C -1.197 173.770 174.900 0.112 0.000 1.187 298 G CA -0.928 44.235 45.100 0.105 0.000 0.886 298 G HN 1.112 nan 8.290 nan 0.000 0.615 299 Q N -2.125 117.686 119.800 0.018 0.000 2.479 299 Q HA 0.666 5.009 4.340 0.004 0.000 0.276 299 Q C -1.452 174.579 176.000 0.052 0.000 0.989 299 Q CA -0.952 54.898 55.803 0.078 0.000 0.864 299 Q CB 1.804 30.576 28.738 0.055 0.000 1.444 299 Q HN 1.564 nan 8.270 nan 0.000 0.388 300 A N 0.760 123.667 122.820 0.144 0.000 2.586 300 A HA 0.902 5.225 4.320 0.004 0.000 0.290 300 A C -0.979 176.761 177.584 0.259 0.000 1.086 300 A CA -0.035 52.096 52.037 0.156 0.000 0.665 300 A CB 1.657 20.739 19.000 0.137 0.000 1.279 300 A HN 1.092 nan 8.150 nan 0.000 0.423 301 T N -2.338 112.349 114.554 0.221 0.000 2.864 301 T HA 0.572 4.924 4.350 0.004 0.000 0.289 301 T C 0.709 175.561 174.700 0.253 0.000 1.082 301 T CA 0.057 62.291 62.100 0.222 0.000 1.009 301 T CB 0.855 69.783 68.868 0.100 0.000 1.234 301 T HN 0.892 nan 8.240 nan 0.000 0.526 302 V N 1.018 121.075 119.914 0.238 0.000 2.358 302 V HA -0.064 4.058 4.120 0.004 0.000 0.246 302 V C 3.087 179.250 176.094 0.115 0.000 1.047 302 V CA 2.384 64.806 62.300 0.204 0.000 1.035 302 V CB -1.505 30.428 31.823 0.183 0.000 0.658 302 V HN 1.070 nan 8.190 nan 0.000 0.452 303 A N 0.696 123.567 122.820 0.084 0.000 1.883 303 A HA -0.252 4.070 4.320 0.004 0.000 0.217 303 A C 2.564 180.174 177.584 0.043 0.000 1.186 303 A CA 2.621 54.689 52.037 0.052 0.000 0.624 303 A CB -0.820 18.202 19.000 0.037 0.000 0.822 303 A HN 0.681 nan 8.150 nan 0.000 0.444 304 S N -1.343 114.386 115.700 0.048 0.000 2.436 304 S HA 0.378 4.850 4.470 0.004 0.000 0.228 304 S C 1.212 175.821 174.600 0.014 0.000 1.014 304 S CA 1.137 59.352 58.200 0.025 0.000 0.950 304 S CB -0.966 62.246 63.200 0.021 0.000 0.784 304 S HN 2.206 nan 8.310 nan 0.000 0.504 305 G N 0.646 109.466 108.800 0.032 0.000 2.755 305 G HA2 -0.148 3.814 3.960 0.004 0.000 0.686 305 G HA3 -0.148 3.814 3.960 0.004 0.000 0.686 305 G C -0.671 174.214 174.900 -0.024 0.000 1.427 305 G CA -0.348 44.754 45.100 0.004 0.000 0.873 305 G HN 0.617 nan 8.290 nan 0.000 0.580 306 I N 2.571 123.104 120.570 -0.061 0.000 2.315 306 I HA 0.304 4.476 4.170 0.004 0.000 0.291 306 I C -1.638 174.434 176.117 -0.076 0.000 1.006 306 I CA -2.013 59.237 61.300 -0.083 0.000 1.265 306 I CB 1.649 39.574 38.000 -0.125 0.000 1.387 306 I HN 0.279 nan 8.210 nan 0.000 0.475 307 P HA 0.031 nan 4.420 nan 0.000 0.269 307 P C -0.529 176.806 177.300 0.059 0.000 1.217 307 P CA -0.327 62.718 63.100 -0.092 0.000 0.783 307 P CB 0.483 32.019 31.700 -0.273 0.000 0.898 308 A N 1.681 124.552 122.820 0.085 0.000 2.440 308 A HA 0.475 4.798 4.320 0.004 0.000 0.251 308 A C 1.417 179.125 177.584 0.208 0.000 1.089 308 A CA 0.578 52.680 52.037 0.108 0.000 0.779 308 A CB -1.153 17.878 19.000 0.053 0.000 1.022 308 A HN 0.867 nan 8.150 nan 0.000 0.492 309 G N 0.493 109.378 108.800 0.141 0.000 2.175 309 G HA2 -0.226 3.736 3.960 0.004 0.000 0.244 309 G HA3 -0.226 3.736 3.960 0.004 0.000 0.244 309 G C -0.225 174.699 174.900 0.041 0.000 0.982 309 G CA 0.311 45.460 45.100 0.081 0.000 0.641 309 G HN 0.770 nan 8.290 nan 0.000 0.527 310 W N 0.813 122.096 121.300 -0.028 0.000 2.706 310 W HA 0.818 5.481 4.660 0.004 0.000 0.346 310 W C 0.553 177.029 176.519 -0.072 0.000 1.071 310 W CA -0.847 56.485 57.345 -0.021 0.000 1.206 310 W CB 1.137 30.594 29.460 -0.005 0.000 1.413 310 W HN 0.300 nan 8.180 nan 0.000 0.542 311 M N 1.351 121.049 119.600 0.163 0.000 2.644 311 M HA 0.882 5.365 4.480 0.004 0.000 0.304 311 M C -0.076 176.218 176.300 -0.009 0.000 1.215 311 M CA -0.950 54.336 55.300 -0.023 0.000 0.871 311 M CB 1.965 34.541 32.600 -0.041 0.000 1.740 311 M HN 0.489 nan 8.290 nan 0.000 0.464 312 G N 1.999 110.684 108.800 -0.191 0.000 2.319 312 G HA2 0.602 4.565 3.960 0.004 0.000 0.308 312 G HA3 0.602 4.565 3.960 0.004 0.000 0.308 312 G C -0.205 174.859 174.900 0.273 0.000 1.117 312 G CA -0.756 44.399 45.100 0.093 0.000 0.903 312 G HN 0.820 nan 8.290 nan 0.000 0.436 313 L N 1.414 122.771 121.223 0.225 0.000 3.016 313 L HA 0.375 4.718 4.340 0.004 0.000 0.267 313 L C -0.215 176.814 176.870 0.265 0.000 1.182 313 L CA -0.051 54.836 54.840 0.078 0.000 0.997 313 L CB 0.619 42.353 42.059 -0.541 0.000 1.354 313 L HN 0.435 nan 8.230 nan 0.000 0.569 314 D N -0.425 120.232 120.400 0.429 0.000 2.706 314 D HA 0.210 4.852 4.640 0.004 0.000 0.227 314 D C -0.537 175.985 176.300 0.370 0.000 1.233 314 D CA -0.474 53.770 54.000 0.407 0.000 0.768 314 D CB 1.621 42.698 40.800 0.463 0.000 1.490 314 D HN 0.090 nan 8.370 nan 0.000 0.458 315 C N 1.185 120.612 119.300 0.213 0.000 2.633 315 C HA 0.995 5.457 4.460 0.004 0.000 0.345 315 C C 1.136 176.102 174.990 -0.039 0.000 1.384 315 C CA 0.225 59.218 59.018 -0.042 0.000 2.418 315 C CB 0.069 27.739 27.740 -0.117 0.000 2.425 315 C HN 0.533 nan 8.230 nan 0.000 0.705 316 G N -0.121 108.563 108.800 -0.193 0.000 2.887 316 G HA2 0.640 4.602 3.960 0.004 0.000 0.277 316 G HA3 0.640 4.602 3.960 0.004 0.000 0.277 316 G C -2.073 172.747 174.900 -0.133 0.000 1.346 316 G CA -0.765 44.277 45.100 -0.097 0.000 1.058 316 G HN 0.453 nan 8.290 nan 0.000 0.535 317 P HA -0.081 nan 4.420 nan 0.000 0.215 317 P C 1.312 178.535 177.300 -0.128 0.000 1.153 317 P CA 1.202 64.252 63.100 -0.083 0.000 0.853 317 P CB 0.368 32.040 31.700 -0.047 0.000 0.788 318 E N -0.586 119.527 120.200 -0.145 0.000 2.152 318 E HA -0.069 4.283 4.350 0.004 0.000 0.192 318 E C 2.075 178.521 176.600 -0.256 0.000 0.983 318 E CA 1.028 57.332 56.400 -0.161 0.000 0.818 318 E CB -0.703 28.922 29.700 -0.125 0.000 0.758 318 E HN 0.037 nan 8.360 nan 0.000 0.467 319 S N -0.398 115.082 115.700 -0.366 0.000 2.368 319 S HA -0.114 4.359 4.470 0.004 0.000 0.224 319 S C 2.031 176.144 174.600 -0.811 0.000 1.029 319 S CA 1.022 58.844 58.200 -0.630 0.000 0.988 319 S CB -0.300 62.483 63.200 -0.694 0.000 0.838 319 S HN 0.230 nan 8.310 nan 0.000 0.462 320 S N 1.383 116.797 115.700 -0.476 0.000 2.380 320 S HA -0.210 4.262 4.470 0.004 0.000 0.229 320 S C 1.860 176.345 174.600 -0.193 0.000 1.043 320 S CA 1.505 59.545 58.200 -0.266 0.000 1.038 320 S CB -0.282 62.853 63.200 -0.109 0.000 0.872 320 S HN 0.493 nan 8.310 nan 0.000 0.456 321 K N 1.012 121.303 120.400 -0.182 0.000 2.097 321 K HA -0.041 4.282 4.320 0.004 0.000 0.205 321 K C 2.130 178.666 176.600 -0.107 0.000 1.050 321 K CA 1.023 57.242 56.287 -0.113 0.000 0.938 321 K CB -0.065 32.377 32.500 -0.096 0.000 0.718 321 K HN 0.190 nan 8.250 nan 0.000 0.442 322 K N -0.242 120.054 120.400 -0.173 0.000 2.009 322 K HA -0.174 4.149 4.320 0.004 0.000 0.210 322 K C 2.162 178.761 176.600 -0.002 0.000 1.049 322 K CA 1.665 57.877 56.287 -0.124 0.000 0.929 322 K CB -0.264 32.122 32.500 -0.190 0.000 0.714 322 K HN 0.156 nan 8.250 nan 0.000 0.440 323 Y N 0.500 120.728 120.300 -0.119 0.000 2.151 323 Y HA -0.208 4.345 4.550 0.005 0.000 0.284 323 Y C 2.434 178.254 175.900 -0.134 0.000 1.166 323 Y CA 0.776 58.787 58.100 -0.148 0.000 1.163 323 Y CB -1.186 37.167 38.460 -0.179 0.000 0.974 323 Y HN 0.104 nan 8.280 nan 0.000 0.511 324 A N 0.009 122.861 122.820 0.052 0.000 1.972 324 A HA -0.189 4.134 4.320 0.004 0.000 0.219 324 A C 2.146 179.724 177.584 -0.011 0.000 1.169 324 A CA 1.639 53.677 52.037 0.001 0.000 0.635 324 A CB -0.616 18.378 19.000 -0.010 0.000 0.810 324 A HN 0.524 nan 8.150 nan 0.000 0.446 325 E N -0.417 119.777 120.200 -0.010 0.000 2.150 325 E HA -0.045 4.307 4.350 0.004 0.000 0.193 325 E C 2.198 178.789 176.600 -0.015 0.000 0.985 325 E CA 0.768 57.159 56.400 -0.015 0.000 0.814 325 E CB -0.188 29.501 29.700 -0.019 0.000 0.752 325 E HN 0.643 nan 8.360 nan 0.000 0.466 326 A N 0.710 123.521 122.820 -0.016 0.000 1.898 326 A HA -0.067 4.255 4.320 0.004 0.000 0.214 326 A C 2.441 180.001 177.584 -0.039 0.000 1.183 326 A CA 0.572 52.590 52.037 -0.031 0.000 0.622 326 A CB -0.417 18.555 19.000 -0.047 0.000 0.824 326 A HN 0.085 nan 8.150 nan 0.000 0.444 327 V N 0.142 120.026 119.914 -0.050 0.000 2.282 327 V HA -0.277 3.846 4.120 0.004 0.000 0.249 327 V C 2.736 178.816 176.094 -0.025 0.000 1.057 327 V CA 2.594 64.863 62.300 -0.052 0.000 1.032 327 V CB -1.400 30.382 31.823 -0.068 0.000 0.645 327 V HN 0.594 nan 8.190 nan 0.000 0.447 328 T N -0.307 114.236 114.554 -0.018 0.000 2.737 328 T HA -0.237 4.115 4.350 0.004 0.000 0.269 328 T C 1.971 176.667 174.700 -0.006 0.000 1.040 328 T CA 1.709 63.803 62.100 -0.010 0.000 1.142 328 T CB -0.275 68.587 68.868 -0.010 0.000 0.861 328 T HN 0.473 nan 8.240 nan 0.000 0.456 329 R N 0.882 121.378 120.500 -0.007 0.000 2.240 329 R HA 0.327 4.669 4.340 0.004 0.000 0.203 329 R C 1.073 177.378 176.300 0.008 0.000 1.011 329 R CA 0.066 56.165 56.100 -0.001 0.000 1.007 329 R CB 0.003 30.301 30.300 -0.003 0.000 0.911 329 R HN 0.263 nan 8.270 nan 0.000 0.468 330 A N 1.378 124.204 122.820 0.010 0.000 2.425 330 A HA 0.109 4.431 4.320 0.004 0.000 0.249 330 A C 0.573 178.174 177.584 0.028 0.000 1.084 330 A CA -0.060 51.995 52.037 0.030 0.000 0.781 330 A CB 0.491 19.510 19.000 0.032 0.000 1.019 330 A HN 0.049 nan 8.150 nan 0.000 0.490 331 K N 0.176 120.599 120.400 0.038 0.000 2.354 331 K HA 0.124 4.447 4.320 0.004 0.000 0.194 331 K C 0.343 176.950 176.600 0.011 0.000 1.038 331 K CA 0.550 56.849 56.287 0.019 0.000 1.052 331 K CB 0.597 33.103 32.500 0.010 0.000 0.861 331 K HN 0.834 nan 8.250 nan 0.000 0.535 332 Q N 0.458 120.284 119.800 0.043 0.000 2.340 332 Q HA 0.451 4.793 4.340 0.004 0.000 0.276 332 Q C -1.724 174.376 176.000 0.167 0.000 1.048 332 Q CA -0.440 55.377 55.803 0.023 0.000 0.832 332 Q CB 1.919 30.559 28.738 -0.163 0.000 1.373 332 Q HN 0.001 nan 8.270 nan 0.000 0.409 333 I N 2.817 123.473 120.570 0.142 0.000 2.569 333 I HA 0.449 4.622 4.170 0.004 0.000 0.290 333 I C -0.958 175.297 176.117 0.231 0.000 1.088 333 I CA -1.064 60.349 61.300 0.190 0.000 1.047 333 I CB 2.284 40.340 38.000 0.092 0.000 1.237 333 I HN 0.321 nan 8.210 nan 0.000 0.421 334 V N 5.151 125.254 119.914 0.314 0.000 2.407 334 V HA 0.348 4.471 4.120 0.004 0.000 0.291 334 V C -1.224 175.049 176.094 0.299 0.000 1.018 334 V CA -0.379 62.113 62.300 0.320 0.000 0.842 334 V CB 1.966 34.043 31.823 0.423 0.000 0.996 334 V HN 0.625 nan 8.190 nan 0.000 0.426 335 W N 6.254 127.592 121.300 0.063 0.000 2.417 335 W HA 0.549 5.211 4.660 0.004 0.000 0.315 335 W C -0.615 175.906 176.519 0.003 0.000 1.045 335 W CA -1.236 56.108 57.345 -0.001 0.000 1.221 335 W CB 1.245 30.680 29.460 -0.041 0.000 1.309 335 W HN 0.459 nan 8.180 nan 0.000 0.453 336 N N 3.716 122.654 118.700 0.397 0.000 2.461 336 N HA 0.518 5.261 4.740 0.004 0.000 0.284 336 N C -0.320 175.248 175.510 0.096 0.000 1.049 336 N CA 0.483 53.600 53.050 0.112 0.000 0.889 336 N CB 1.895 40.434 38.487 0.087 0.000 1.365 336 N HN 0.767 nan 8.380 nan 0.000 0.499 337 G N 3.230 111.975 108.800 -0.091 0.000 2.692 337 G HA2 -0.153 3.810 3.960 0.004 0.000 0.686 337 G HA3 -0.153 3.810 3.960 0.004 0.000 0.686 337 G C -3.155 171.744 174.900 -0.002 0.000 1.243 337 G CA -1.017 44.055 45.100 -0.046 0.000 0.782 337 G HN 0.377 nan 8.290 nan 0.000 0.625 338 P HA 0.445 nan 4.420 nan 0.000 0.278 338 P C 1.070 178.464 177.300 0.155 0.000 1.266 338 P CA 0.440 63.528 63.100 -0.020 0.000 0.807 338 P CB 1.369 33.039 31.700 -0.050 0.000 1.094 339 V N -3.294 116.740 119.914 0.199 0.000 3.621 339 V HA 0.573 4.696 4.120 0.004 0.000 0.285 339 V C 0.649 176.874 176.094 0.219 0.000 1.346 339 V CA 0.713 63.122 62.300 0.181 0.000 1.104 339 V CB -0.407 31.522 31.823 0.178 0.000 0.913 339 V HN 0.781 nan 8.190 nan 0.000 0.432 340 G N -0.634 108.314 108.800 0.247 0.000 2.489 340 G HA2 0.432 4.394 3.960 0.004 0.000 0.305 340 G HA3 0.432 4.394 3.960 0.004 0.000 0.305 340 G C -1.092 173.997 174.900 0.315 0.000 1.311 340 G CA -0.009 45.261 45.100 0.284 0.000 0.813 340 G HN 0.175 nan 8.290 nan 0.000 0.480 341 V N 2.488 122.566 119.914 0.275 0.000 2.052 341 V HA 0.129 4.252 4.120 0.004 0.000 0.281 341 V C 1.651 177.848 176.094 0.171 0.000 1.668 341 V CA 0.445 62.819 62.300 0.122 0.000 1.621 341 V CB -1.848 29.921 31.823 -0.091 0.000 1.488 341 V HN 0.643 nan 8.190 nan 0.000 0.513 342 F N 0.652 120.646 119.950 0.072 0.000 2.236 342 F HA -0.228 4.301 4.527 0.004 0.000 0.302 342 F C 1.751 177.588 175.800 0.061 0.000 1.073 342 F CA 1.437 59.490 58.000 0.088 0.000 1.336 342 F CB -0.445 38.597 39.000 0.070 0.000 1.040 342 F HN 0.335 nan 8.300 nan 0.000 0.507 343 E N -0.176 119.560 120.200 -0.773 0.000 2.253 343 E HA -0.188 4.165 4.350 0.004 0.000 0.202 343 E C -0.208 176.413 176.600 0.035 0.000 1.014 343 E CA 1.529 57.606 56.400 -0.539 0.000 0.823 343 E CB -0.229 29.036 29.700 -0.726 0.000 0.736 343 E HN 0.476 nan 8.360 nan 0.000 0.478 344 W N -0.025 121.272 121.300 -0.006 0.000 2.538 344 W HA 0.281 4.944 4.660 0.005 0.000 0.322 344 W C 1.050 177.586 176.519 0.029 0.000 1.028 344 W CA -1.505 55.867 57.345 0.046 0.000 1.228 344 W CB 1.212 30.782 29.460 0.183 0.000 1.356 344 W HN -0.132 nan 8.180 nan 0.000 0.452 345 E N 3.052 123.351 120.200 0.165 0.000 2.118 345 E HA -0.193 4.159 4.350 0.004 0.000 0.195 345 E C 2.016 178.602 176.600 -0.025 0.000 0.992 345 E CA 2.227 58.667 56.400 0.066 0.000 0.804 345 E CB 0.021 29.735 29.700 0.023 0.000 0.741 345 E HN 0.433 nan 8.360 nan 0.000 0.458 346 A N -0.656 122.042 122.820 -0.203 0.000 1.978 346 A HA -0.113 4.210 4.320 0.004 0.000 0.220 346 A C 1.483 178.747 177.584 -0.532 0.000 1.170 346 A CA 1.405 53.132 52.037 -0.515 0.000 0.636 346 A CB -0.567 17.858 19.000 -0.957 0.000 0.810 346 A HN 0.346 nan 8.150 nan 0.000 0.448 347 F N -1.891 118.196 119.950 0.228 0.000 2.708 347 F HA 0.485 5.014 4.527 0.004 0.000 0.300 347 F C 1.679 177.613 175.800 0.224 0.000 1.118 347 F CA 0.264 58.404 58.000 0.235 0.000 1.307 347 F CB 0.415 39.578 39.000 0.272 0.000 0.986 347 F HN 0.176 nan 8.300 nan 0.000 0.522 348 A N -0.025 122.965 122.820 0.283 0.000 2.267 348 A HA 0.139 4.461 4.320 0.004 0.000 0.213 348 A C 2.147 179.867 177.584 0.226 0.000 1.192 348 A CA 0.020 52.224 52.037 0.279 0.000 0.851 348 A CB -0.198 18.942 19.000 0.233 0.000 0.881 348 A HN 0.261 nan 8.150 nan 0.000 0.494 349 R N -0.300 120.310 120.500 0.184 0.000 2.096 349 R HA -0.112 4.230 4.340 0.004 0.000 0.235 349 R C 2.286 178.673 176.300 0.146 0.000 1.127 349 R CA 1.279 57.462 56.100 0.140 0.000 0.968 349 R CB -0.404 29.958 30.300 0.103 0.000 0.861 349 R HN 0.501 nan 8.270 nan 0.000 0.440 350 G N -0.120 108.785 108.800 0.176 0.000 2.402 350 G HA2 -0.224 3.739 3.960 0.004 0.000 0.216 350 G HA3 -0.224 3.739 3.960 0.004 0.000 0.216 350 G C 1.310 176.332 174.900 0.205 0.000 1.162 350 G CA 1.128 46.333 45.100 0.175 0.000 0.777 350 G HN 0.251 nan 8.290 nan 0.000 0.539 351 T N 0.797 115.491 114.554 0.233 0.000 2.812 351 T HA -0.007 4.346 4.350 0.004 0.000 0.264 351 T C 2.328 177.175 174.700 0.244 0.000 1.042 351 T CA 1.251 63.511 62.100 0.266 0.000 1.140 351 T CB -0.092 68.882 68.868 0.177 0.000 0.870 351 T HN 0.298 nan 8.240 nan 0.000 0.445 352 K N 1.565 122.078 120.400 0.189 0.000 2.026 352 K HA 0.045 4.367 4.320 0.004 0.000 0.208 352 K C 2.724 179.401 176.600 0.129 0.000 1.048 352 K CA 1.249 57.625 56.287 0.149 0.000 0.929 352 K CB -0.366 32.210 32.500 0.127 0.000 0.713 352 K HN 0.262 nan 8.250 nan 0.000 0.439 353 A N 1.334 124.223 122.820 0.115 0.000 1.978 353 A HA -0.167 4.155 4.320 0.004 0.000 0.220 353 A C 2.077 179.709 177.584 0.079 0.000 1.170 353 A CA 1.298 53.384 52.037 0.082 0.000 0.636 353 A CB -0.398 18.641 19.000 0.065 0.000 0.810 353 A HN 0.227 nan 8.150 nan 0.000 0.448 354 L N -1.735 119.551 121.223 0.104 0.000 2.127 354 L HA 0.088 4.430 4.340 0.004 0.000 0.203 354 L C 2.320 179.232 176.870 0.070 0.000 1.080 354 L CA 2.208 57.065 54.840 0.028 0.000 0.768 354 L CB -0.574 41.444 42.059 -0.069 0.000 0.924 354 L HN 0.398 nan 8.230 nan 0.000 0.444 355 M N -0.106 119.643 119.600 0.248 0.000 2.144 355 M HA -0.227 4.256 4.480 0.004 0.000 0.260 355 M C 1.581 177.967 176.300 0.143 0.000 1.067 355 M CA 1.777 57.250 55.300 0.288 0.000 1.095 355 M CB -0.585 32.152 32.600 0.229 0.000 1.365 355 M HN 0.275 nan 8.290 nan 0.000 0.406 356 D N -0.083 120.377 120.400 0.099 0.000 2.117 356 D HA -0.157 4.485 4.640 0.004 0.000 0.197 356 D C 1.964 178.290 176.300 0.044 0.000 0.987 356 D CA 1.352 55.389 54.000 0.063 0.000 0.829 356 D CB -0.372 40.460 40.800 0.053 0.000 0.961 356 D HN 0.460 nan 8.370 nan 0.000 0.460 357 E N 0.403 120.621 120.200 0.031 0.000 2.106 357 E HA -0.080 4.273 4.350 0.004 0.000 0.192 357 E C 2.386 178.991 176.600 0.007 0.000 0.984 357 E CA 0.333 56.737 56.400 0.008 0.000 0.806 357 E CB -0.205 29.486 29.700 -0.014 0.000 0.750 357 E HN 0.181 nan 8.360 nan 0.000 0.458 358 V N 1.035 120.960 119.914 0.019 0.000 2.427 358 V HA -0.162 3.961 4.120 0.004 0.000 0.248 358 V C 2.473 178.598 176.094 0.051 0.000 1.051 358 V CA 0.932 63.255 62.300 0.038 0.000 1.048 358 V CB -0.242 31.638 31.823 0.096 0.000 0.666 358 V HN 0.056 nan 8.190 nan 0.000 0.456 359 V N -0.193 119.755 119.914 0.057 0.000 2.307 359 V HA -0.228 3.895 4.120 0.004 0.000 0.245 359 V C 2.466 178.578 176.094 0.029 0.000 1.045 359 V CA 1.944 64.270 62.300 0.044 0.000 1.024 359 V CB -0.498 31.352 31.823 0.045 0.000 0.651 359 V HN 0.534 nan 8.190 nan 0.000 0.449 360 K N 0.096 120.512 120.400 0.025 0.000 2.147 360 K HA -0.144 4.179 4.320 0.004 0.000 0.205 360 K C 2.195 178.803 176.600 0.013 0.000 1.049 360 K CA 1.428 57.725 56.287 0.017 0.000 0.936 360 K CB -0.365 32.144 32.500 0.014 0.000 0.722 360 K HN 0.493 nan 8.250 nan 0.000 0.446 361 A N 1.147 123.975 122.820 0.013 0.000 1.930 361 A HA -0.122 4.201 4.320 0.004 0.000 0.217 361 A C 2.184 179.776 177.584 0.014 0.000 1.175 361 A CA 1.789 53.832 52.037 0.011 0.000 0.627 361 A CB -0.834 18.171 19.000 0.008 0.000 0.815 361 A HN 0.241 nan 8.150 nan 0.000 0.443 362 T N 0.214 114.780 114.554 0.019 0.000 2.803 362 T HA -0.113 4.240 4.350 0.004 0.000 0.269 362 T C 2.104 176.812 174.700 0.014 0.000 1.052 362 T CA 1.663 63.775 62.100 0.019 0.000 1.136 362 T CB -0.292 68.589 68.868 0.022 0.000 0.864 362 T HN 0.456 nan 8.240 nan 0.000 0.467 363 S N 1.045 116.752 115.700 0.013 0.000 2.423 363 S HA -0.011 4.462 4.470 0.004 0.000 0.231 363 S C 1.992 176.596 174.600 0.007 0.000 1.014 363 S CA 0.668 58.873 58.200 0.010 0.000 0.965 363 S CB -0.115 63.091 63.200 0.010 0.000 0.785 363 S HN 0.518 nan 8.310 nan 0.000 0.495 364 R N 0.251 120.755 120.500 0.006 0.000 2.297 364 R HA 0.194 4.537 4.340 0.004 0.000 0.197 364 R C 1.455 177.756 176.300 0.003 0.000 0.943 364 R CA 0.631 56.733 56.100 0.004 0.000 1.038 364 R CB 0.068 30.370 30.300 0.003 0.000 0.957 364 R HN 0.451 nan 8.270 nan 0.000 0.484 365 G N 0.624 109.426 108.800 0.004 0.000 2.192 365 G HA2 -0.252 3.711 3.960 0.004 0.000 0.193 365 G HA3 -0.252 3.711 3.960 0.004 0.000 0.193 365 G C 0.152 175.053 174.900 0.002 0.000 0.999 365 G CA -0.288 44.813 45.100 0.002 0.000 0.659 365 G HN 0.357 nan 8.290 nan 0.000 0.503 366 C N 1.242 120.545 119.300 0.006 0.000 2.653 366 C HA 0.542 5.005 4.460 0.004 0.000 0.421 366 C C 1.297 176.294 174.990 0.012 0.000 1.334 366 C CA -0.372 58.651 59.018 0.008 0.000 1.885 366 C CB -0.828 26.920 27.740 0.014 0.000 2.645 366 C HN 0.369 nan 8.230 nan 0.000 0.601 367 I N 6.061 126.634 120.570 0.005 0.000 2.363 367 I HA 0.194 4.367 4.170 0.004 0.000 0.292 367 I C 0.806 176.936 176.117 0.021 0.000 1.075 367 I CA 0.722 62.029 61.300 0.012 0.000 1.333 367 I CB 0.748 38.741 38.000 -0.011 0.000 1.415 367 I HN 0.791 nan 8.210 nan 0.000 0.502 368 T N 4.969 119.541 114.554 0.030 0.000 2.779 368 T HA 0.746 5.098 4.350 0.004 0.000 0.280 368 T C -0.394 174.314 174.700 0.013 0.000 0.987 368 T CA -0.632 61.493 62.100 0.042 0.000 0.966 368 T CB 1.157 70.055 68.868 0.051 0.000 0.933 368 T HN 0.257 nan 8.240 nan 0.000 0.442 369 I N 4.785 125.375 120.570 0.033 0.000 2.439 369 I HA 0.471 4.643 4.170 0.004 0.000 0.285 369 I C -0.071 176.077 176.117 0.052 0.000 1.021 369 I CA -1.167 60.117 61.300 -0.027 0.000 1.091 369 I CB 1.636 39.588 38.000 -0.079 0.000 1.242 369 I HN 0.743 nan 8.210 nan 0.000 0.439 370 I N 2.521 123.070 120.570 -0.035 0.000 2.562 370 I HA 0.838 5.010 4.170 0.004 0.000 0.301 370 I C 0.407 176.466 176.117 -0.097 0.000 1.003 370 I CA -0.562 60.708 61.300 -0.051 0.000 1.127 370 I CB 1.895 39.814 38.000 -0.134 0.000 1.304 370 I HN 0.552 nan 8.210 nan 0.000 0.446 371 G N 2.959 111.691 108.800 -0.113 0.000 2.606 371 G HA2 0.453 4.415 3.960 0.004 0.000 0.252 371 G HA3 0.453 4.415 3.960 0.004 0.000 0.252 371 G C 0.359 175.191 174.900 -0.112 0.000 1.206 371 G CA -0.119 44.943 45.100 -0.063 0.000 0.861 371 G HN 1.069 nan 8.290 nan 0.000 0.561 387 K N -0.089 120.309 120.400 -0.003 0.000 2.400 387 K HA 0.189 4.512 4.320 0.004 0.000 0.194 387 K C 0.901 177.505 176.600 0.008 0.000 1.033 387 K CA 0.481 56.772 56.287 0.006 0.000 1.021 387 K CB 0.907 33.414 32.500 0.010 0.000 0.808 387 K HN 0.317 nan 8.250 nan 0.000 0.505 388 V N -3.686 116.224 119.914 -0.005 0.000 3.181 388 V HA 0.370 4.492 4.120 0.004 0.000 0.314 388 V C 1.250 177.334 176.094 -0.017 0.000 1.173 388 V CA -0.731 61.565 62.300 -0.006 0.000 1.052 388 V CB 1.680 33.495 31.823 -0.013 0.000 1.123 388 V HN -0.130 nan 8.190 nan 0.000 0.454 389 S N -0.104 115.587 115.700 -0.015 0.000 2.355 389 S HA -0.024 4.448 4.470 0.004 0.000 0.222 389 S C 0.473 174.996 174.600 -0.128 0.000 1.031 389 S CA 1.991 60.188 58.200 -0.006 0.000 0.993 389 S CB -0.409 62.826 63.200 0.058 0.000 0.859 389 S HN 1.068 nan 8.310 nan 0.000 0.453 390 H N -0.026 118.817 119.070 -0.379 0.000 3.149 390 H HA 0.466 5.027 4.556 0.008 0.000 0.334 390 H C -1.666 173.457 175.328 -0.343 0.000 1.000 390 H CA -0.662 55.031 56.048 -0.592 0.000 1.415 390 H CB 0.870 29.848 29.762 -1.305 0.000 1.819 390 H HN -0.088 nan 8.280 nan 0.000 0.486 391 V N 4.443 124.000 119.914 -0.595 0.000 2.334 391 V HA 0.274 4.397 4.120 0.004 0.000 0.267 391 V C 0.793 176.507 176.094 -0.634 0.000 1.040 391 V CA -0.486 61.533 62.300 -0.468 0.000 0.866 391 V CB 0.611 32.287 31.823 -0.246 0.000 1.019 391 V HN 0.816 nan 8.190 nan 0.000 0.468 392 S N 3.484 118.869 115.700 -0.525 0.000 2.585 392 S HA 0.191 4.663 4.470 0.004 0.000 0.273 392 S C 1.413 176.007 174.600 -0.011 0.000 1.339 392 S CA 0.177 58.224 58.200 -0.255 0.000 1.028 392 S CB 1.088 64.393 63.200 0.175 0.000 0.906 392 S HN 0.972 nan 8.310 nan 0.000 0.528 393 T N 1.466 116.111 114.554 0.152 0.000 3.086 393 T HA 0.244 4.596 4.350 0.004 0.000 0.250 393 T C 1.639 176.478 174.700 0.231 0.000 1.074 393 T CA 0.284 62.495 62.100 0.184 0.000 0.988 393 T CB -0.192 68.810 68.868 0.225 0.000 0.988 393 T HN 0.603 nan 8.240 nan 0.000 0.530 394 G N 1.835 110.840 108.800 0.341 0.000 2.679 394 G HA2 0.292 4.254 3.960 0.004 0.000 0.214 394 G HA3 0.292 4.254 3.960 0.004 0.000 0.214 394 G C 1.499 176.422 174.900 0.039 0.000 1.315 394 G CA 0.756 45.996 45.100 0.234 0.000 0.836 394 G HN 0.989 nan 8.290 nan 0.000 0.580 395 G N -0.429 108.393 108.800 0.036 0.000 5.431 395 G HA2 -0.225 3.737 3.960 0.004 0.000 0.322 395 G HA3 -0.225 3.737 3.960 0.004 0.000 0.322 395 G C 1.642 176.485 174.900 -0.094 0.000 1.370 395 G CA 1.418 46.505 45.100 -0.021 0.000 0.963 395 G HN 1.528 nan 8.290 nan 0.000 0.797 396 G N 0.228 108.941 108.800 -0.145 0.000 2.441 396 G HA2 0.426 4.389 3.960 0.004 0.000 0.212 396 G HA3 0.426 4.389 3.960 0.004 0.000 0.212 396 G C 2.046 176.573 174.900 -0.620 0.000 1.164 396 G CA 2.293 47.227 45.100 -0.276 0.000 0.811 396 G HN 1.663 nan 8.290 nan 0.000 0.535 397 A N 0.859 123.226 122.820 -0.757 0.000 1.930 397 A HA 0.079 4.402 4.320 0.004 0.000 0.217 397 A C 2.623 179.920 177.584 -0.479 0.000 1.175 397 A CA 2.080 53.637 52.037 -0.799 0.000 0.627 397 A CB -0.557 18.037 19.000 -0.676 0.000 0.815 397 A HN 0.268 nan 8.150 nan 0.000 0.443 398 S N -0.426 115.076 115.700 -0.331 0.000 2.370 398 S HA -0.155 4.317 4.470 0.004 0.000 0.226 398 S C 1.808 176.220 174.600 -0.313 0.000 1.033 398 S CA 1.562 59.555 58.200 -0.345 0.000 1.011 398 S CB -0.382 62.663 63.200 -0.258 0.000 0.852 398 S HN 0.411 nan 8.310 nan 0.000 0.457 399 L N 1.748 122.832 121.223 -0.232 0.000 2.042 399 L HA -0.092 4.251 4.340 0.004 0.000 0.210 399 L C 2.323 179.100 176.870 -0.154 0.000 1.076 399 L CA 1.695 56.439 54.840 -0.160 0.000 0.749 399 L CB -0.556 41.422 42.059 -0.136 0.000 0.893 399 L HN 0.316 nan 8.230 nan 0.000 0.432 400 E N -1.034 119.042 120.200 -0.206 0.000 2.152 400 E HA -0.166 4.187 4.350 0.004 0.000 0.192 400 E C 2.289 178.825 176.600 -0.107 0.000 0.983 400 E CA 0.486 56.800 56.400 -0.143 0.000 0.818 400 E CB -0.089 29.523 29.700 -0.147 0.000 0.758 400 E HN 0.437 nan 8.360 nan 0.000 0.467 401 L N 0.757 121.895 121.223 -0.143 0.000 2.083 401 L HA -0.183 4.159 4.340 0.004 0.000 0.209 401 L C 2.223 179.051 176.870 -0.068 0.000 1.083 401 L CA 1.175 55.959 54.840 -0.093 0.000 0.752 401 L CB -0.102 41.868 42.059 -0.147 0.000 0.899 401 L HN 0.206 nan 8.230 nan 0.000 0.433 402 L N -1.083 120.081 121.223 -0.097 0.000 2.209 402 L HA -0.109 4.234 4.340 0.004 0.000 0.207 402 L C 1.977 178.839 176.870 -0.013 0.000 1.094 402 L CA 0.546 55.365 54.840 -0.035 0.000 0.790 402 L CB -0.326 41.711 42.059 -0.036 0.000 0.932 402 L HN 0.191 nan 8.230 nan 0.000 0.447 403 E N 0.606 120.788 120.200 -0.031 0.000 2.533 403 E HA -0.061 4.291 4.350 0.004 0.000 0.201 403 E C 1.451 178.047 176.600 -0.007 0.000 1.097 403 E CA 0.499 56.889 56.400 -0.017 0.000 0.887 403 E CB -0.150 29.535 29.700 -0.026 0.000 0.855 403 E HN 0.573 nan 8.360 nan 0.000 0.540 404 G N 1.753 110.552 108.800 -0.002 0.000 2.184 404 G HA2 -0.336 3.626 3.960 0.004 0.000 0.264 404 G HA3 -0.336 3.626 3.960 0.004 0.000 0.264 404 G C 0.233 175.138 174.900 0.007 0.000 0.975 404 G CA 0.388 45.494 45.100 0.010 0.000 0.642 404 G HN 0.212 nan 8.290 nan 0.000 0.536 405 K N 0.393 120.792 120.400 -0.003 0.000 2.168 405 K HA 0.523 4.846 4.320 0.004 0.000 0.258 405 K C 0.993 177.596 176.600 0.006 0.000 1.010 405 K CA -0.059 56.228 56.287 0.000 0.000 0.929 405 K CB 1.922 34.418 32.500 -0.006 0.000 0.998 405 K HN 0.616 nan 8.250 nan 0.000 0.479 406 V N -0.109 119.811 119.914 0.010 0.000 2.686 406 V HA 0.262 4.384 4.120 0.004 0.000 0.295 406 V C -0.162 175.941 176.094 0.015 0.000 1.055 406 V CA -0.708 61.602 62.300 0.017 0.000 1.050 406 V CB 0.286 32.119 31.823 0.016 0.000 0.984 406 V HN 0.506 nan 8.190 nan 0.000 0.482 407 L N 5.744 126.982 121.223 0.025 0.000 2.259 407 L HA 0.381 4.723 4.340 0.004 0.000 0.288 407 L C -1.493 175.385 176.870 0.015 0.000 1.051 407 L CA -1.581 53.272 54.840 0.021 0.000 0.824 407 L CB 1.445 43.528 42.059 0.040 0.000 1.206 407 L HN 0.471 nan 8.230 nan 0.000 0.429 408 P HA -0.165 nan 4.420 nan 0.000 0.216 408 P C 1.562 178.864 177.300 0.002 0.000 1.150 408 P CA 1.150 64.242 63.100 -0.013 0.000 0.843 408 P CB 0.286 31.958 31.700 -0.047 0.000 0.787 409 G N -0.613 108.186 108.800 -0.002 0.000 2.432 409 G HA2 -0.202 3.761 3.960 0.004 0.000 0.219 409 G HA3 -0.202 3.761 3.960 0.004 0.000 0.219 409 G C 1.531 176.470 174.900 0.066 0.000 1.135 409 G CA 0.674 45.794 45.100 0.033 0.000 0.767 409 G HN 0.197 nan 8.290 nan 0.000 0.550 410 V N 0.608 120.562 119.914 0.066 0.000 2.446 410 V HA -0.054 4.068 4.120 0.004 0.000 0.244 410 V C 2.356 178.487 176.094 0.061 0.000 1.039 410 V CA 1.794 64.141 62.300 0.078 0.000 1.045 410 V CB -0.203 31.676 31.823 0.093 0.000 0.681 410 V HN 0.306 nan 8.190 nan 0.000 0.459 411 D N 0.817 121.245 120.400 0.047 0.000 2.149 411 D HA -0.140 4.503 4.640 0.004 0.000 0.198 411 D C 1.956 178.279 176.300 0.037 0.000 0.990 411 D CA 1.433 55.455 54.000 0.037 0.000 0.839 411 D CB -0.053 40.762 40.800 0.026 0.000 0.948 411 D HN 0.403 nan 8.370 nan 0.000 0.460 412 A N -0.393 122.454 122.820 0.044 0.000 2.208 412 A HA 0.157 4.480 4.320 0.004 0.000 0.209 412 A C 0.757 178.380 177.584 0.064 0.000 1.161 412 A CA -0.059 52.003 52.037 0.042 0.000 0.782 412 A CB -0.410 18.610 19.000 0.032 0.000 0.816 412 A HN 0.235 nan 8.150 nan 0.000 0.477 413 L N 0.623 121.894 121.223 0.080 0.000 2.439 413 L HA 0.150 4.492 4.340 0.004 0.000 0.269 413 L C 0.735 177.642 176.870 0.062 0.000 1.179 413 L CA -0.521 54.374 54.840 0.091 0.000 0.828 413 L CB 0.411 42.517 42.059 0.079 0.000 1.106 413 L HN 0.040 nan 8.230 nan 0.000 0.467 414 S N 1.747 117.484 115.700 0.063 0.000 2.561 414 S HA -0.016 4.456 4.470 0.004 0.000 0.294 414 S C 0.128 174.749 174.600 0.035 0.000 1.294 414 S CA -0.330 57.896 58.200 0.044 0.000 1.055 414 S CB -0.065 63.162 63.200 0.045 0.000 0.819 414 S HN 0.533 nan 8.310 nan 0.000 0.503 415 N N 1.741 120.458 118.700 0.027 0.000 2.508 415 N HA 0.419 5.162 4.740 0.004 0.000 0.285 415 N C 0.147 175.669 175.510 0.021 0.000 1.144 415 N CA -0.431 52.633 53.050 0.023 0.000 0.978 415 N CB 0.682 39.180 38.487 0.019 0.000 1.180 415 N HN 0.400 nan 8.380 nan 0.000 0.484 416 I N 0.000 120.581 120.570 0.019 0.000 2.984 416 I HA 0.000 4.173 4.170 0.004 0.000 0.288 416 I CA 0.000 61.310 61.300 0.017 0.000 1.566 416 I CB 0.000 38.009 38.000 0.016 0.000 1.214 416 I HN 0.000 nan 8.210 nan 0.000 0.494