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 3n6j_1_B DATA FIRST_RESID 6 DATA SEQUENCE QSVPVITDXK VIPVAGHDSX LXNVGGAHSP YFTRNIVILT DNSGHTGVGE DATA SEQUENCE APGGATIENA LTEAIPHVVG RPISILNKIV NDXHNGYXXX XXXXXXXXXW DATA SEQUENCE TFELRVNAVA ALEAALLDLX GQFLGVPVAE LLGPGKQRDE VTVLGYLFYV DATA SEQUENCE GDDKITDLPY QQPVTGKHEW YDIRRKKAXD TQAVIELAAA SKDRYGFKDF DATA SEQUENCE KLKGGVFEGS KEIDTVIELK KHFPDARITL DPNGCWSLDE AIQLCKGLND DATA SEQUENCE VLTYAEDPCI GENGYSGREI XAEFRRRTGI PTATNXIATN WREXCHAIXL DATA SEQUENCE QSVDIPLADP HFWTLTGASR VAQLCNEWGL TWGCHSNNHF DISLAXFSHV DATA SEQUENCE GAAAPGNPTA LDTHWIWQEG DFYLTKNPLE IKDGKIKLND KPGLGIELNX DATA SEQUENCE DNVLKAHELH KKLPNGARND AIPXQFYYPG WKFDRKRPAX VREG 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 6 Q HA 0.000 nan 4.340 nan 0.000 0.214 6 Q C 0.000 176.089 176.000 0.149 0.000 1.003 6 Q CA 0.000 55.876 55.803 0.121 0.000 1.022 6 Q CB 0.000 28.831 28.738 0.154 0.000 1.108 7 S N 1.463 117.222 115.700 0.099 0.000 2.575 7 S HA 0.147 4.619 4.470 0.003 0.000 0.295 7 S C 0.425 175.050 174.600 0.043 0.000 1.267 7 S CA -0.195 58.038 58.200 0.055 0.000 1.074 7 S CB 0.189 63.403 63.200 0.023 0.000 0.829 7 S HN 0.301 nan 8.310 nan 0.000 0.497 8 V N 8.401 128.292 119.914 -0.038 0.000 2.637 8 V HA 0.220 4.342 4.120 0.003 0.000 0.296 8 V C -1.932 173.992 176.094 -0.284 0.000 1.046 8 V CA -1.523 60.632 62.300 -0.243 0.000 1.066 8 V CB 0.100 31.810 31.823 -0.187 0.000 0.968 8 V HN 0.715 nan 8.190 nan 0.000 0.483 9 P HA 0.271 nan 4.420 nan 0.000 0.276 9 P C -0.779 176.405 177.300 -0.193 0.000 1.230 9 P CA -0.120 62.814 63.100 -0.277 0.000 0.776 9 P CB 0.705 32.228 31.700 -0.296 0.000 0.888 10 V N 5.219 125.060 119.914 -0.122 0.000 2.417 10 V HA 0.230 4.352 4.120 0.003 0.000 0.291 10 V C 0.581 176.634 176.094 -0.069 0.000 1.024 10 V CA -0.764 61.483 62.300 -0.088 0.000 0.861 10 V CB 1.292 33.074 31.823 -0.068 0.000 0.985 10 V HN 0.424 nan 8.190 nan 0.000 0.436 11 I N 4.765 125.301 120.570 -0.057 0.000 2.742 11 I HA -0.005 4.167 4.170 0.003 0.000 0.287 11 I C 1.630 177.722 176.117 -0.042 0.000 1.186 11 I CA 1.005 62.280 61.300 -0.042 0.000 1.417 11 I CB 1.213 39.193 38.000 -0.032 0.000 1.377 11 I HN 0.917 nan 8.210 nan 0.000 0.556 12 T N 0.330 114.860 114.554 -0.039 0.000 3.000 12 T HA 0.262 4.614 4.350 0.003 0.000 0.248 12 T C 0.289 174.967 174.700 -0.036 0.000 1.034 12 T CA -0.012 62.065 62.100 -0.039 0.000 1.060 12 T CB 0.140 68.985 68.868 -0.038 0.000 0.983 12 T HN 0.597 nan 8.240 nan 0.000 0.482 16 V N 2.894 122.770 119.914 -0.063 0.000 2.380 16 V HA 0.457 4.579 4.120 0.003 0.000 0.286 16 V C -0.887 175.137 176.094 -0.116 0.000 1.015 16 V CA -0.520 61.744 62.300 -0.060 0.000 0.834 16 V CB 0.930 32.731 31.823 -0.037 0.000 1.009 16 V HN 0.578 nan 8.190 nan 0.000 0.428 17 I N 7.247 127.738 120.570 -0.132 0.000 2.439 17 I HA 0.423 4.595 4.170 0.003 0.000 0.285 17 I C -2.661 173.350 176.117 -0.177 0.000 1.021 17 I CA -2.012 59.145 61.300 -0.238 0.000 1.091 17 I CB 2.681 40.522 38.000 -0.264 0.000 1.242 17 I HN 0.388 nan 8.210 nan 0.000 0.439 18 P HA 0.231 nan 4.420 nan 0.000 0.280 18 P C -0.865 176.268 177.300 -0.277 0.000 1.244 18 P CA -0.278 62.593 63.100 -0.381 0.000 0.784 18 P CB 1.112 32.322 31.700 -0.816 0.000 0.913 19 V N -0.059 119.802 119.914 -0.087 0.000 3.040 19 V HA 0.975 5.097 4.120 0.003 0.000 0.312 19 V C -0.787 175.453 176.094 0.243 0.000 1.115 19 V CA -1.412 60.962 62.300 0.124 0.000 0.998 19 V CB 1.806 33.709 31.823 0.133 0.000 1.042 19 V HN 0.589 nan 8.190 nan 0.000 0.433 20 A N 1.009 123.914 122.820 0.142 0.000 2.386 20 A HA 1.091 5.414 4.320 0.003 0.000 0.308 20 A C 0.066 177.548 177.584 -0.171 0.000 1.128 20 A CA -0.229 51.754 52.037 -0.089 0.000 0.789 20 A CB 1.711 20.580 19.000 -0.217 0.000 1.325 20 A HN 2.233 nan 8.150 nan 0.000 0.437 21 G N -0.979 107.433 108.800 -0.646 0.000 2.682 21 G HA2 0.560 4.522 3.960 0.003 0.000 0.290 21 G HA3 0.560 4.522 3.960 0.003 0.000 0.290 21 G C -1.729 173.005 174.900 -0.276 0.000 1.425 21 G CA -0.670 44.132 45.100 -0.497 0.000 0.807 21 G HN 0.810 nan 8.290 nan 0.000 0.482 22 H N -0.063 119.107 119.070 0.167 0.000 2.527 22 H HA 0.583 5.141 4.556 0.003 0.000 0.321 22 H C -0.751 174.720 175.328 0.238 0.000 1.087 22 H CA 0.245 56.381 56.048 0.146 0.000 1.337 22 H CB 1.861 31.676 29.762 0.088 0.000 1.440 22 H HN 0.406 nan 8.280 nan 0.000 0.490 23 D N 0.608 121.136 120.400 0.214 0.000 2.547 23 D HA 0.327 4.969 4.640 0.003 0.000 0.231 23 D C -0.298 176.085 176.300 0.138 0.000 1.099 23 D CA -0.555 53.545 54.000 0.167 0.000 0.901 23 D CB 1.736 42.630 40.800 0.157 0.000 1.478 23 D HN 0.455 nan 8.370 nan 0.000 0.471 29 V N -0.140 119.867 119.914 0.156 0.000 2.720 29 V HA 0.082 4.205 4.120 0.003 0.000 0.256 29 V C 1.652 178.077 176.094 0.551 0.000 1.082 29 V CA 2.420 64.894 62.300 0.291 0.000 1.101 29 V CB -1.028 30.947 31.823 0.253 0.000 0.693 29 V HN 0.855 nan 8.190 nan 0.000 0.479 30 G N -1.901 107.129 108.800 0.383 0.000 3.042 30 G HA2 0.495 4.457 3.960 0.003 0.000 0.212 30 G HA3 0.495 4.457 3.960 0.003 0.000 0.212 30 G C 0.656 175.790 174.900 0.391 0.000 1.166 30 G CA 0.734 46.018 45.100 0.308 0.000 0.767 30 G HN 1.058 nan 8.290 nan 0.000 0.546 31 G N -0.929 108.003 108.800 0.220 0.000 2.225 31 G HA2 0.493 4.456 3.960 0.003 0.000 0.203 31 G HA3 0.493 4.456 3.960 0.003 0.000 0.203 31 G C -0.857 173.954 174.900 -0.150 0.000 1.335 31 G CA -0.138 44.837 45.100 -0.209 0.000 1.183 31 G HN 1.154 nan 8.290 nan 0.000 0.488 32 A N -0.615 122.143 122.820 -0.103 0.000 2.355 32 A HA 0.815 5.137 4.320 0.003 0.000 0.324 32 A C -0.359 177.312 177.584 0.145 0.000 1.117 32 A CA -0.401 51.634 52.037 -0.003 0.000 0.785 32 A CB 0.784 19.782 19.000 -0.003 0.000 1.254 32 A HN 0.813 nan 8.150 nan 0.000 0.453 33 H N 1.112 120.153 119.070 -0.048 0.000 2.722 33 H HA 0.186 4.744 4.556 0.003 0.000 0.328 33 H C 0.874 176.243 175.328 0.067 0.000 1.067 33 H CA 0.250 56.275 56.048 -0.037 0.000 1.447 33 H CB 1.118 30.786 29.762 -0.157 0.000 1.469 33 H HN 0.751 nan 8.280 nan 0.000 0.544 34 S N 3.942 119.659 115.700 0.029 0.000 2.572 34 S HA -0.035 4.437 4.470 0.003 0.000 0.267 34 S C -1.109 173.328 174.600 -0.272 0.000 1.361 34 S CA -1.229 56.922 58.200 -0.082 0.000 1.009 34 S CB 0.524 63.670 63.200 -0.090 0.000 0.888 34 S HN 0.580 nan 8.310 nan 0.000 0.553 35 P HA -0.020 nan 4.420 nan 0.000 0.220 35 P C -0.647 176.192 177.300 -0.768 0.000 1.148 35 P CA 1.278 63.742 63.100 -1.061 0.000 0.803 35 P CB -0.093 30.737 31.700 -1.450 0.000 0.782 36 Y N 0.304 120.455 120.300 -0.248 0.000 2.331 36 Y HA 0.409 4.961 4.550 0.003 0.000 0.334 36 Y C 0.399 176.215 175.900 -0.139 0.000 0.960 36 Y CA -1.765 56.185 58.100 -0.249 0.000 1.130 36 Y CB 0.763 39.032 38.460 -0.318 0.000 1.164 36 Y HN -0.183 nan 8.280 nan 0.000 0.458 37 F N 0.774 120.704 119.950 -0.033 0.000 2.422 37 F HA 0.871 5.400 4.527 0.004 0.000 0.333 37 F C -0.149 175.649 175.800 -0.003 0.000 1.095 37 F CA -0.892 57.060 58.000 -0.079 0.000 1.038 37 F CB 1.307 40.218 39.000 -0.149 0.000 1.156 37 F HN 0.416 nan 8.300 nan 0.000 0.483 38 T N 2.019 116.616 114.554 0.072 0.000 2.885 38 T HA 0.762 5.114 4.350 0.003 0.000 0.285 38 T C -0.550 174.283 174.700 0.221 0.000 1.019 38 T CA -1.015 61.143 62.100 0.097 0.000 1.010 38 T CB 1.893 70.852 68.868 0.151 0.000 1.022 38 T HN 0.862 nan 8.240 nan 0.000 0.466 39 R N 1.551 122.200 120.500 0.248 0.000 2.817 39 R HA 0.502 4.844 4.340 0.003 0.000 0.268 39 R C -1.098 175.314 176.300 0.186 0.000 1.027 39 R CA -1.002 55.263 56.100 0.274 0.000 0.928 39 R CB 1.858 32.424 30.300 0.443 0.000 1.228 39 R HN 0.671 nan 8.270 nan 0.000 0.469 40 N N 1.465 120.258 118.700 0.154 0.000 2.354 40 N HA 0.393 5.135 4.740 0.003 0.000 0.287 40 N C -0.721 174.847 175.510 0.098 0.000 1.016 40 N CA -0.489 52.609 53.050 0.081 0.000 0.871 40 N CB 1.921 40.438 38.487 0.049 0.000 1.299 40 N HN 0.339 nan 8.380 nan 0.000 0.482 41 I N 1.916 122.518 120.570 0.054 0.000 2.377 41 I HA 0.358 4.530 4.170 0.003 0.000 0.293 41 I C 0.236 176.361 176.117 0.013 0.000 0.987 41 I CA -0.847 60.483 61.300 0.050 0.000 1.185 41 I CB 1.440 39.458 38.000 0.031 0.000 1.341 41 I HN 0.029 nan 8.210 nan 0.000 0.455 42 V N 7.407 127.336 119.914 0.025 0.000 2.370 42 V HA 0.397 4.519 4.120 0.003 0.000 0.283 42 V C -0.053 176.044 176.094 0.004 0.000 1.023 42 V CA -0.437 61.869 62.300 0.010 0.000 0.857 42 V CB 1.745 33.580 31.823 0.020 0.000 0.985 42 V HN 0.436 nan 8.190 nan 0.000 0.443 43 I N 6.575 127.140 120.570 -0.009 0.000 2.355 43 I HA 0.443 4.615 4.170 0.003 0.000 0.288 43 I C -0.191 175.921 176.117 -0.008 0.000 0.999 43 I CA 0.122 61.417 61.300 -0.009 0.000 1.163 43 I CB 1.393 39.382 38.000 -0.018 0.000 1.316 43 I HN 0.348 nan 8.210 nan 0.000 0.454 44 L N 5.774 126.996 121.223 -0.002 0.000 2.334 44 L HA 0.789 5.131 4.340 0.003 0.000 0.272 44 L C -0.261 176.612 176.870 0.005 0.000 1.020 44 L CA -0.583 54.255 54.840 -0.002 0.000 0.812 44 L CB 2.026 44.085 42.059 0.001 0.000 1.264 44 L HN 0.602 nan 8.230 nan 0.000 0.439 45 T N -2.075 112.478 114.554 -0.002 0.000 2.971 45 T HA 0.554 4.906 4.350 0.003 0.000 0.304 45 T C -1.043 173.649 174.700 -0.013 0.000 1.038 45 T CA -1.058 61.043 62.100 0.001 0.000 1.007 45 T CB 1.974 70.838 68.868 -0.007 0.000 1.055 45 T HN 0.589 nan 8.240 nan 0.000 0.451 46 D N 0.627 121.018 120.400 -0.014 0.000 2.449 46 D HA 0.346 4.988 4.640 0.003 0.000 0.250 46 D C 0.873 177.135 176.300 -0.064 0.000 1.050 46 D CA -1.042 52.933 54.000 -0.041 0.000 1.024 46 D CB 0.665 41.438 40.800 -0.045 0.000 1.218 46 D HN 0.391 nan 8.370 nan 0.000 0.566 47 N N -0.725 117.931 118.700 -0.074 0.000 2.515 47 N HA -0.115 4.628 4.740 0.003 0.000 0.191 47 N C 0.625 176.076 175.510 -0.099 0.000 1.182 47 N CA 0.349 53.354 53.050 -0.074 0.000 0.879 47 N CB -0.354 38.096 38.487 -0.061 0.000 0.984 47 N HN 0.368 nan 8.380 nan 0.000 0.453 48 S N -1.682 113.930 115.700 -0.147 0.000 2.577 48 S HA 0.317 4.790 4.470 0.003 0.000 0.219 48 S C 1.325 175.709 174.600 -0.359 0.000 0.962 48 S CA 0.102 58.160 58.200 -0.237 0.000 0.921 48 S CB -0.671 62.372 63.200 -0.263 0.000 0.789 48 S HN 0.487 nan 8.310 nan 0.000 0.497 49 G N 0.864 109.534 108.800 -0.217 0.000 2.153 49 G HA2 -0.254 3.708 3.960 0.003 0.000 0.252 49 G HA3 -0.254 3.708 3.960 0.003 0.000 0.252 49 G C -0.131 174.715 174.900 -0.091 0.000 0.994 49 G CA 0.428 45.443 45.100 -0.143 0.000 0.698 49 G HN 0.768 nan 8.290 nan 0.000 0.521 50 H N -0.204 118.871 119.070 0.009 0.000 2.488 50 H HA 0.603 5.161 4.556 0.004 0.000 0.347 50 H C 0.128 175.456 175.328 -0.000 0.000 1.174 50 H CA 0.066 56.120 56.048 0.011 0.000 1.307 50 H CB 1.258 31.036 29.762 0.027 0.000 1.517 50 H HN 0.141 nan 8.280 nan 0.000 0.554 51 T N 1.490 116.130 114.554 0.144 0.000 2.797 51 T HA 0.466 4.818 4.350 0.003 0.000 0.279 51 T C 0.139 174.864 174.700 0.042 0.000 0.991 51 T CA -0.836 61.303 62.100 0.064 0.000 0.979 51 T CB 1.293 70.183 68.868 0.038 0.000 0.943 51 T HN 0.760 nan 8.240 nan 0.000 0.444 52 G N 0.956 109.771 108.800 0.025 0.000 2.542 52 G HA2 0.685 4.647 3.960 0.003 0.000 0.311 52 G HA3 0.685 4.647 3.960 0.003 0.000 0.311 52 G C -1.625 173.277 174.900 0.003 0.000 1.298 52 G CA -0.503 44.602 45.100 0.007 0.000 0.973 52 G HN 0.692 nan 8.290 nan 0.000 0.487 53 V N 0.400 120.312 119.914 -0.002 0.000 2.971 53 V HA 0.945 5.067 4.120 0.003 0.000 0.309 53 V C 0.096 176.200 176.094 0.016 0.000 1.130 53 V CA 0.054 62.358 62.300 0.007 0.000 0.964 53 V CB 2.396 34.224 31.823 0.008 0.000 1.029 53 V HN 1.258 nan 8.190 nan 0.000 0.427 54 G N 2.885 111.706 108.800 0.034 0.000 2.620 54 G HA2 0.705 4.667 3.960 0.003 0.000 0.301 54 G HA3 0.705 4.667 3.960 0.003 0.000 0.301 54 G C -1.715 173.245 174.900 0.099 0.000 1.347 54 G CA -0.422 44.711 45.100 0.055 0.000 0.971 54 G HN 0.740 nan 8.290 nan 0.000 0.488 55 E N -0.084 120.208 120.200 0.153 0.000 2.266 55 E HA 0.717 5.069 4.350 0.003 0.000 0.268 55 E C -0.797 175.973 176.600 0.283 0.000 0.879 55 E CA -0.959 55.580 56.400 0.231 0.000 0.762 55 E CB 2.098 31.983 29.700 0.308 0.000 1.199 55 E HN 0.843 nan 8.360 nan 0.000 0.422 56 A N 4.385 127.347 122.820 0.237 0.000 2.547 56 A HA 0.563 4.885 4.320 0.003 0.000 0.297 56 A C -2.771 174.897 177.584 0.140 0.000 1.056 56 A CA -1.541 50.614 52.037 0.196 0.000 0.688 56 A CB 1.384 20.457 19.000 0.122 0.000 1.282 56 A HN 0.468 nan 8.150 nan 0.000 0.400 57 P HA 0.121 nan 4.420 nan 0.000 0.264 57 P C 0.795 178.152 177.300 0.095 0.000 1.179 57 P CA 0.862 64.017 63.100 0.091 0.000 0.763 57 P CB 0.461 32.199 31.700 0.062 0.000 0.806 58 G N 1.044 109.918 108.800 0.123 0.000 2.525 58 G HA2 0.513 4.475 3.960 0.003 0.000 0.276 58 G HA3 0.513 4.475 3.960 0.003 0.000 0.276 58 G C 0.168 175.126 174.900 0.097 0.000 1.388 58 G CA 0.008 45.184 45.100 0.126 0.000 1.050 58 G HN 0.860 nan 8.290 nan 0.000 0.520 59 G N -3.483 105.387 108.800 0.116 0.000 2.587 59 G HA2 0.406 4.368 3.960 0.003 0.000 0.686 59 G HA3 0.406 4.368 3.960 0.003 0.000 0.686 59 G C 0.664 175.603 174.900 0.065 0.000 1.236 59 G CA 0.338 45.485 45.100 0.079 0.000 0.820 59 G HN 1.637 nan 8.290 nan 0.000 0.645 60 A N 0.007 122.853 122.820 0.044 0.000 1.930 60 A HA 0.182 4.504 4.320 0.003 0.000 0.217 60 A C 2.599 180.198 177.584 0.024 0.000 1.175 60 A CA 2.902 54.957 52.037 0.031 0.000 0.627 60 A CB -0.821 18.183 19.000 0.007 0.000 0.815 60 A HN 1.519 nan 8.150 nan 0.000 0.443 61 T N 0.557 115.123 114.554 0.020 0.000 2.652 61 T HA -0.153 4.199 4.350 0.003 0.000 0.267 61 T C 1.802 176.533 174.700 0.052 0.000 1.039 61 T CA 1.735 63.860 62.100 0.041 0.000 1.153 61 T CB -0.425 68.474 68.868 0.052 0.000 0.863 61 T HN 0.431 nan 8.240 nan 0.000 0.428 62 I N 0.628 121.222 120.570 0.040 0.000 2.142 62 I HA -0.146 4.026 4.170 0.003 0.000 0.240 62 I C 2.802 178.941 176.117 0.036 0.000 1.078 62 I CA 1.352 62.672 61.300 0.034 0.000 1.343 62 I CB -0.370 37.645 38.000 0.024 0.000 1.046 62 I HN 0.323 nan 8.210 nan 0.000 0.405 63 E N 1.199 121.419 120.200 0.034 0.000 2.049 63 E HA -0.270 4.082 4.350 0.003 0.000 0.198 63 E C 1.931 178.550 176.600 0.030 0.000 1.007 63 E CA 1.707 58.121 56.400 0.023 0.000 0.809 63 E CB 0.015 29.725 29.700 0.017 0.000 0.749 63 E HN 0.454 nan 8.360 nan 0.000 0.450 64 N N 0.644 119.367 118.700 0.040 0.000 2.120 64 N HA -0.170 4.572 4.740 0.003 0.000 0.188 64 N C 1.735 177.287 175.510 0.071 0.000 1.024 64 N CA 1.364 54.444 53.050 0.051 0.000 0.852 64 N CB -0.679 37.841 38.487 0.055 0.000 1.003 64 N HN 0.241 nan 8.380 nan 0.000 0.424 65 A N 1.437 124.304 122.820 0.077 0.000 1.917 65 A HA -0.104 4.218 4.320 0.003 0.000 0.219 65 A C 2.420 180.063 177.584 0.098 0.000 1.182 65 A CA 1.101 53.194 52.037 0.092 0.000 0.633 65 A CB -0.819 18.222 19.000 0.069 0.000 0.819 65 A HN 0.225 nan 8.150 nan 0.000 0.448 66 L N -0.916 120.347 121.223 0.067 0.000 2.027 66 L HA -0.155 4.187 4.340 0.003 0.000 0.206 66 L C 2.855 179.756 176.870 0.053 0.000 1.074 66 L CA 1.769 56.644 54.840 0.058 0.000 0.745 66 L CB -0.931 41.148 42.059 0.034 0.000 0.898 66 L HN 0.379 nan 8.230 nan 0.000 0.433 67 T N -0.928 113.649 114.554 0.039 0.000 2.665 67 T HA -0.300 4.052 4.350 0.003 0.000 0.268 67 T C 1.727 176.446 174.700 0.032 0.000 1.035 67 T CA 1.798 63.911 62.100 0.023 0.000 1.151 67 T CB -0.280 68.599 68.868 0.018 0.000 0.862 67 T HN 0.410 nan 8.240 nan 0.000 0.438 68 E N 1.041 121.285 120.200 0.073 0.000 2.204 68 E HA -0.109 4.244 4.350 0.003 0.000 0.195 68 E C 2.157 178.826 176.600 0.115 0.000 0.990 68 E CA 0.972 57.432 56.400 0.099 0.000 0.821 68 E CB -0.170 29.630 29.700 0.168 0.000 0.750 68 E HN 0.527 nan 8.360 nan 0.000 0.477 69 A N 0.658 123.569 122.820 0.151 0.000 2.123 69 A HA 0.032 4.354 4.320 0.003 0.000 0.214 69 A C 1.978 179.587 177.584 0.041 0.000 1.152 69 A CA 0.211 52.364 52.037 0.194 0.000 0.728 69 A CB -0.341 18.805 19.000 0.244 0.000 0.814 69 A HN 0.289 nan 8.150 nan 0.000 0.464 70 I N 0.462 121.019 120.570 -0.021 0.000 2.151 70 I HA -0.194 3.978 4.170 0.003 0.000 0.243 70 I C -0.727 175.300 176.117 -0.149 0.000 1.080 70 I CA 1.389 62.650 61.300 -0.064 0.000 1.339 70 I CB -1.361 36.602 38.000 -0.061 0.000 1.039 70 I HN 0.179 nan 8.210 nan 0.000 0.409 71 P HA -0.096 nan 4.420 nan 0.000 0.242 71 P C 0.779 177.750 177.300 -0.549 0.000 1.197 71 P CA 1.319 64.175 63.100 -0.407 0.000 0.765 71 P CB -0.156 31.246 31.700 -0.497 0.000 0.936 72 H N -2.083 116.864 119.070 -0.205 0.000 2.542 72 H HA 0.289 4.847 4.556 0.003 0.000 0.283 72 H C 1.162 176.453 175.328 -0.062 0.000 1.059 72 H CA 0.137 56.067 56.048 -0.196 0.000 1.162 72 H CB 0.655 30.144 29.762 -0.456 0.000 1.539 72 H HN 0.022 nan 8.280 nan 0.000 0.543 73 V N -0.383 119.533 119.914 0.003 0.000 3.054 73 V HA 0.025 4.147 4.120 0.003 0.000 0.227 73 V C 1.042 177.122 176.094 -0.022 0.000 1.252 73 V CA 0.046 62.353 62.300 0.012 0.000 1.279 73 V CB 0.598 32.432 31.823 0.019 0.000 1.118 73 V HN -0.065 nan 8.190 nan 0.000 0.504 74 V N 2.726 122.612 119.914 -0.047 0.000 2.539 74 V HA 0.360 4.482 4.120 0.003 0.000 0.300 74 V C 1.388 177.449 176.094 -0.054 0.000 1.019 74 V CA 1.834 64.102 62.300 -0.053 0.000 1.160 74 V CB -0.249 31.535 31.823 -0.065 0.000 0.901 74 V HN 0.873 nan 8.190 nan 0.000 0.481 75 G N 4.660 113.432 108.800 -0.045 0.000 2.144 75 G HA2 -0.192 3.770 3.960 0.003 0.000 0.218 75 G HA3 -0.192 3.770 3.960 0.003 0.000 0.218 75 G C 0.074 174.953 174.900 -0.036 0.000 0.988 75 G CA -0.163 44.911 45.100 -0.043 0.000 0.659 75 G HN 0.643 nan 8.290 nan 0.000 0.522 76 R N 0.953 121.434 120.500 -0.032 0.000 2.494 76 R HA 0.504 4.846 4.340 0.003 0.000 0.305 76 R C -2.602 173.675 176.300 -0.039 0.000 0.959 76 R CA -1.989 54.096 56.100 -0.025 0.000 0.864 76 R CB 2.227 32.522 30.300 -0.008 0.000 1.159 76 R HN 0.092 nan 8.270 nan 0.000 0.446 77 P HA 0.007 nan 4.420 nan 0.000 0.268 77 P C 0.845 178.101 177.300 -0.074 0.000 1.204 77 P CA 0.039 63.096 63.100 -0.073 0.000 0.768 77 P CB 0.477 32.137 31.700 -0.066 0.000 0.842 78 I N -0.158 120.347 120.570 -0.109 0.000 3.010 78 I HA -0.151 4.021 4.170 0.003 0.000 0.271 78 I C 1.872 177.945 176.117 -0.074 0.000 1.293 78 I CA 1.046 62.291 61.300 -0.091 0.000 1.452 78 I CB -0.623 37.306 38.000 -0.119 0.000 1.082 78 I HN 0.148 nan 8.210 nan 0.000 0.484 79 S N 1.892 117.542 115.700 -0.085 0.000 2.442 79 S HA -0.032 4.440 4.470 0.003 0.000 0.236 79 S C 1.575 176.166 174.600 -0.015 0.000 1.007 79 S CA 1.463 59.635 58.200 -0.047 0.000 0.965 79 S CB -0.554 62.617 63.200 -0.048 0.000 0.773 79 S HN 0.758 nan 8.310 nan 0.000 0.504 80 I N -1.128 119.433 120.570 -0.014 0.000 3.762 80 I HA 0.366 4.538 4.170 0.003 0.000 0.333 80 I C 1.236 177.359 176.117 0.011 0.000 1.566 80 I CA -0.305 60.997 61.300 0.003 0.000 1.129 80 I CB -0.062 37.941 38.000 0.006 0.000 1.218 80 I HN 0.093 nan 8.210 nan 0.000 0.456 81 L N 1.520 122.748 121.223 0.007 0.000 2.095 81 L HA -0.353 3.989 4.340 0.003 0.000 0.229 81 L C 2.214 179.101 176.870 0.028 0.000 1.097 81 L CA 2.320 57.169 54.840 0.015 0.000 0.813 81 L CB -0.432 41.635 42.059 0.013 0.000 0.907 81 L HN 0.505 nan 8.230 nan 0.000 0.445 82 N N -0.147 118.570 118.700 0.028 0.000 2.120 82 N HA -0.236 4.506 4.740 0.003 0.000 0.188 82 N C 1.746 177.283 175.510 0.044 0.000 1.024 82 N CA 1.835 54.908 53.050 0.037 0.000 0.852 82 N CB -0.292 38.212 38.487 0.028 0.000 1.003 82 N HN 0.436 nan 8.380 nan 0.000 0.424 83 K N 0.950 121.372 120.400 0.036 0.000 2.001 83 K HA 0.018 4.340 4.320 0.003 0.000 0.208 83 K C 2.069 178.702 176.600 0.056 0.000 1.048 83 K CA 0.801 57.113 56.287 0.041 0.000 0.932 83 K CB -0.216 32.304 32.500 0.033 0.000 0.715 83 K HN 0.008 nan 8.250 nan 0.000 0.437 84 I N 0.510 121.113 120.570 0.054 0.000 2.068 84 I HA -0.368 3.804 4.170 0.003 0.000 0.238 84 I C 2.191 178.352 176.117 0.073 0.000 1.046 84 I CA 1.480 62.823 61.300 0.072 0.000 1.306 84 I CB -0.460 37.572 38.000 0.054 0.000 1.023 84 I HN 0.021 nan 8.210 nan 0.000 0.399 85 V N 1.053 120.997 119.914 0.050 0.000 2.317 85 V HA -0.380 3.742 4.120 0.003 0.000 0.251 85 V C 2.279 178.403 176.094 0.050 0.000 1.065 85 V CA 2.449 64.766 62.300 0.029 0.000 1.049 85 V CB -0.918 30.929 31.823 0.040 0.000 0.651 85 V HN 0.555 nan 8.190 nan 0.000 0.450 86 N N -0.627 118.130 118.700 0.095 0.000 2.216 86 N HA -0.091 4.651 4.740 0.003 0.000 0.183 86 N C 0.670 176.220 175.510 0.066 0.000 1.017 86 N CA 0.631 53.756 53.050 0.125 0.000 0.861 86 N CB -0.030 38.504 38.487 0.079 0.000 0.986 86 N HN 0.500 nan 8.380 nan 0.000 0.428 90 N N 0.812 119.489 118.700 -0.038 0.000 2.207 90 N HA 0.048 4.790 4.740 0.003 0.000 0.182 90 N C 1.640 177.026 175.510 -0.206 0.000 1.020 90 N CA 1.979 54.971 53.050 -0.096 0.000 0.858 90 N CB 0.464 38.898 38.487 -0.089 0.000 0.991 90 N HN 0.588 nan 8.380 nan 0.000 0.427 91 G N -1.340 107.160 108.800 -0.500 0.000 2.211 91 G HA2 -0.217 3.745 3.960 0.003 0.000 0.201 91 G HA3 -0.217 3.745 3.960 0.003 0.000 0.201 91 G C -0.289 174.237 174.900 -0.623 0.000 0.997 91 G CA -0.083 44.657 45.100 -0.600 0.000 0.652 91 G HN 0.334 nan 8.290 nan 0.000 0.500 106 T N -1.818 112.731 114.554 -0.009 0.000 2.926 106 T HA 0.451 4.803 4.350 0.003 0.000 0.289 106 T C 0.425 175.011 174.700 -0.190 0.000 1.054 106 T CA -0.370 61.636 62.100 -0.155 0.000 1.015 106 T CB 1.430 70.312 68.868 0.023 0.000 1.167 106 T HN -0.161 nan 8.240 nan 0.000 0.526 107 F N 0.405 120.359 119.950 0.007 0.000 2.163 107 F HA 0.116 4.646 4.527 0.004 0.000 0.297 107 F C 2.668 178.463 175.800 -0.009 0.000 1.094 107 F CA 1.284 59.279 58.000 -0.008 0.000 1.290 107 F CB -0.578 38.410 39.000 -0.019 0.000 1.017 107 F HN 0.881 nan 8.300 nan 0.000 0.483 108 E N 0.803 121.106 120.200 0.172 0.000 2.070 108 E HA -0.224 4.128 4.350 0.003 0.000 0.197 108 E C 2.043 178.644 176.600 0.002 0.000 1.004 108 E CA 1.738 58.202 56.400 0.107 0.000 0.805 108 E CB -0.345 29.455 29.700 0.167 0.000 0.744 108 E HN 0.436 nan 8.360 nan 0.000 0.451 109 L N -0.068 121.167 121.223 0.019 0.000 2.095 109 L HA -0.035 4.308 4.340 0.003 0.000 0.204 109 L C 2.977 179.834 176.870 -0.021 0.000 1.080 109 L CA 1.123 55.952 54.840 -0.019 0.000 0.759 109 L CB -0.521 41.553 42.059 0.025 0.000 0.914 109 L HN 0.144 nan 8.230 nan 0.000 0.439 110 R N 0.509 121.016 120.500 0.011 0.000 2.113 110 R HA -0.179 4.163 4.340 0.003 0.000 0.244 110 R C 2.132 178.426 176.300 -0.009 0.000 1.142 110 R CA 1.928 58.036 56.100 0.014 0.000 0.953 110 R CB -0.321 30.005 30.300 0.043 0.000 0.860 110 R HN 0.156 nan 8.270 nan 0.000 0.438 111 V N 1.269 121.188 119.914 0.008 0.000 2.594 111 V HA -0.216 3.906 4.120 0.003 0.000 0.253 111 V C 1.602 177.649 176.094 -0.078 0.000 1.069 111 V CA 2.159 64.451 62.300 -0.014 0.000 1.082 111 V CB -0.779 31.059 31.823 0.025 0.000 0.680 111 V HN 0.481 nan 8.190 nan 0.000 0.469 112 N N 0.725 119.338 118.700 -0.145 0.000 2.120 112 N HA -0.140 4.602 4.740 0.003 0.000 0.188 112 N C 1.964 177.443 175.510 -0.051 0.000 1.024 112 N CA 1.369 54.324 53.050 -0.157 0.000 0.852 112 N CB -0.358 37.986 38.487 -0.239 0.000 1.003 112 N HN 0.497 nan 8.380 nan 0.000 0.424 113 A N 0.687 123.482 122.820 -0.042 0.000 1.855 113 A HA -0.089 4.233 4.320 0.003 0.000 0.215 113 A C 2.385 179.950 177.584 -0.031 0.000 1.191 113 A CA 1.195 53.223 52.037 -0.015 0.000 0.613 113 A CB -0.890 18.110 19.000 -0.001 0.000 0.829 113 A HN 0.098 nan 8.150 nan 0.000 0.442 114 V N 0.126 119.989 119.914 -0.085 0.000 2.332 114 V HA -0.294 3.828 4.120 0.003 0.000 0.248 114 V C 3.056 179.099 176.094 -0.086 0.000 1.055 114 V CA 2.015 64.226 62.300 -0.149 0.000 1.038 114 V CB -1.410 30.172 31.823 -0.402 0.000 0.651 114 V HN 0.627 nan 8.190 nan 0.000 0.450 115 A N 0.080 122.872 122.820 -0.046 0.000 1.908 115 A HA -0.190 4.132 4.320 0.003 0.000 0.218 115 A C 2.448 180.036 177.584 0.006 0.000 1.181 115 A CA 2.421 54.458 52.037 0.001 0.000 0.627 115 A CB -0.859 18.157 19.000 0.026 0.000 0.818 115 A HN 0.600 nan 8.150 nan 0.000 0.445 116 A N -0.555 122.279 122.820 0.024 0.000 1.858 116 A HA -0.036 4.286 4.320 0.003 0.000 0.216 116 A C 2.171 179.768 177.584 0.022 0.000 1.190 116 A CA 1.768 53.831 52.037 0.043 0.000 0.617 116 A CB -0.727 18.311 19.000 0.063 0.000 0.827 116 A HN 0.788 nan 8.150 nan 0.000 0.443 117 L N 0.125 121.354 121.223 0.011 0.000 2.012 117 L HA -0.181 4.161 4.340 0.003 0.000 0.210 117 L C 2.317 179.190 176.870 0.005 0.000 1.073 117 L CA 2.771 57.617 54.840 0.009 0.000 0.748 117 L CB -0.599 41.465 42.059 0.009 0.000 0.891 117 L HN 0.615 nan 8.230 nan 0.000 0.431 118 E N -0.708 119.491 120.200 -0.002 0.000 2.110 118 E HA -0.236 4.116 4.350 0.003 0.000 0.193 118 E C 2.039 178.640 176.600 0.002 0.000 0.988 118 E CA 1.055 57.458 56.400 0.004 0.000 0.804 118 E CB -0.138 29.570 29.700 0.013 0.000 0.745 118 E HN 0.645 nan 8.360 nan 0.000 0.458 119 A N 1.117 123.936 122.820 -0.002 0.000 1.930 119 A HA -0.051 4.271 4.320 0.003 0.000 0.217 119 A C 2.365 179.939 177.584 -0.017 0.000 1.175 119 A CA 1.596 53.625 52.037 -0.014 0.000 0.627 119 A CB -0.631 18.362 19.000 -0.012 0.000 0.815 119 A HN 0.402 nan 8.150 nan 0.000 0.443 120 A N -0.111 122.707 122.820 -0.004 0.000 1.877 120 A HA -0.049 4.273 4.320 0.003 0.000 0.216 120 A C 2.149 179.730 177.584 -0.006 0.000 1.186 120 A CA 1.498 53.533 52.037 -0.003 0.000 0.620 120 A CB -0.660 18.343 19.000 0.005 0.000 0.822 120 A HN 0.461 nan 8.150 nan 0.000 0.443 121 L N -0.865 120.357 121.223 -0.002 0.000 2.083 121 L HA -0.177 4.165 4.340 0.003 0.000 0.209 121 L C 2.515 179.383 176.870 -0.004 0.000 1.083 121 L CA 1.000 55.839 54.840 -0.001 0.000 0.752 121 L CB -0.413 41.648 42.059 0.004 0.000 0.899 121 L HN 0.368 nan 8.230 nan 0.000 0.433 122 L N -0.932 120.284 121.223 -0.012 0.000 2.131 122 L HA -0.164 4.178 4.340 0.003 0.000 0.206 122 L C 2.250 179.096 176.870 -0.040 0.000 1.087 122 L CA 0.694 55.522 54.840 -0.020 0.000 0.767 122 L CB -0.428 41.614 42.059 -0.029 0.000 0.917 122 L HN 0.235 nan 8.230 nan 0.000 0.441 123 D N 0.422 120.790 120.400 -0.054 0.000 2.103 123 D HA -0.151 4.491 4.640 0.003 0.000 0.190 123 D C 1.287 177.565 176.300 -0.037 0.000 0.997 123 D CA 1.083 55.042 54.000 -0.068 0.000 0.833 123 D CB -0.162 40.605 40.800 -0.055 0.000 0.961 123 D HN 0.005 nan 8.370 nan 0.000 0.447 127 Q N -0.338 119.447 119.800 -0.024 0.000 2.045 127 Q HA -0.099 4.243 4.340 0.003 0.000 0.206 127 Q C 2.137 178.119 176.000 -0.030 0.000 0.991 127 Q CA 2.033 57.781 55.803 -0.092 0.000 0.851 127 Q CB -0.253 28.365 28.738 -0.201 0.000 0.911 127 Q HN 0.463 nan 8.270 nan 0.000 0.418 128 F N 0.609 120.526 119.950 -0.055 0.000 2.216 128 F HA -0.140 4.389 4.527 0.003 0.000 0.300 128 F C 1.513 177.318 175.800 0.007 0.000 1.085 128 F CA 1.135 59.151 58.000 0.026 0.000 1.326 128 F CB 0.091 39.128 39.000 0.062 0.000 1.027 128 F HN -0.025 nan 8.300 nan 0.000 0.497 129 L N -0.257 120.924 121.223 -0.070 0.000 2.567 129 L HA 0.242 4.584 4.340 0.003 0.000 0.225 129 L C 1.653 178.447 176.870 -0.127 0.000 1.119 129 L CA 0.585 55.329 54.840 -0.160 0.000 0.871 129 L CB -0.692 41.355 42.059 -0.021 0.000 1.036 129 L HN 0.362 nan 8.230 nan 0.000 0.459 130 G N 1.107 109.848 108.800 -0.097 0.000 2.176 130 G HA2 -0.236 3.726 3.960 0.003 0.000 0.252 130 G HA3 -0.236 3.726 3.960 0.003 0.000 0.252 130 G C 0.081 174.953 174.900 -0.048 0.000 1.024 130 G CA 0.370 45.423 45.100 -0.077 0.000 0.755 130 G HN 0.285 nan 8.290 nan 0.000 0.507 131 V N -3.763 116.131 119.914 -0.033 0.000 3.040 131 V HA 0.952 5.074 4.120 0.003 0.000 0.312 131 V C -2.175 173.919 176.094 -0.000 0.000 1.115 131 V CA -2.512 59.781 62.300 -0.011 0.000 0.998 131 V CB 2.380 34.200 31.823 -0.005 0.000 1.042 131 V HN 0.089 nan 8.190 nan 0.000 0.433 132 P HA 0.217 nan 4.420 nan 0.000 0.274 132 P C 1.011 178.324 177.300 0.022 0.000 1.246 132 P CA -0.046 63.102 63.100 0.079 0.000 0.795 132 P CB 1.324 33.181 31.700 0.261 0.000 1.006 133 V N 1.223 121.047 119.914 -0.150 0.000 2.568 133 V HA -0.279 3.844 4.120 0.003 0.000 0.253 133 V C 2.655 178.790 176.094 0.069 0.000 1.072 133 V CA 2.616 64.847 62.300 -0.116 0.000 1.084 133 V CB -1.751 29.897 31.823 -0.292 0.000 0.676 133 V HN 0.672 nan 8.190 nan 0.000 0.469 134 A N -0.269 122.730 122.820 0.299 0.000 1.948 134 A HA -0.291 4.031 4.320 0.003 0.000 0.220 134 A C 2.175 179.803 177.584 0.073 0.000 1.177 134 A CA 2.206 54.355 52.037 0.186 0.000 0.636 134 A CB -0.446 18.637 19.000 0.137 0.000 0.815 134 A HN 0.531 nan 8.150 nan 0.000 0.449 135 E N -0.301 119.937 120.200 0.063 0.000 2.208 135 E HA 0.022 4.374 4.350 0.003 0.000 0.193 135 E C 1.693 178.303 176.600 0.016 0.000 0.988 135 E CA 0.582 56.999 56.400 0.028 0.000 0.828 135 E CB -0.233 29.480 29.700 0.023 0.000 0.763 135 E HN 0.642 nan 8.360 nan 0.000 0.478 136 L N -0.105 121.128 121.223 0.017 0.000 2.492 136 L HA 0.112 4.455 4.340 0.003 0.000 0.223 136 L C 0.182 177.055 176.870 0.004 0.000 1.132 136 L CA 0.052 54.898 54.840 0.010 0.000 0.850 136 L CB -0.070 41.994 42.059 0.008 0.000 0.966 136 L HN 0.011 nan 8.230 nan 0.000 0.454 137 L N -1.071 120.152 121.223 0.000 0.000 2.325 137 L HA 0.597 4.939 4.340 0.003 0.000 0.278 137 L C 1.245 178.096 176.870 -0.032 0.000 1.023 137 L CA -0.434 54.397 54.840 -0.015 0.000 0.811 137 L CB 1.231 43.279 42.059 -0.018 0.000 1.249 137 L HN 0.125 nan 8.230 nan 0.000 0.431 138 G N 3.165 111.939 108.800 -0.042 0.000 2.672 138 G HA2 -0.302 3.660 3.960 0.003 0.000 0.324 138 G HA3 -0.302 3.660 3.960 0.003 0.000 0.324 138 G C -1.268 173.606 174.900 -0.043 0.000 1.286 138 G CA 0.454 45.520 45.100 -0.057 0.000 1.004 138 G HN 0.640 nan 8.290 nan 0.000 0.548 139 P HA 0.328 nan 4.420 nan 0.000 0.245 139 P C 0.974 178.261 177.300 -0.023 0.000 1.206 139 P CA 2.059 65.139 63.100 -0.033 0.000 0.781 139 P CB 0.102 31.780 31.700 -0.037 0.000 0.994 140 G N 0.504 109.291 108.800 -0.022 0.000 2.525 140 G HA2 -0.142 3.820 3.960 0.003 0.000 0.685 140 G HA3 -0.142 3.820 3.960 0.003 0.000 0.685 140 G C -1.195 173.699 174.900 -0.009 0.000 1.290 140 G CA -0.732 44.362 45.100 -0.010 0.000 0.915 140 G HN 0.382 nan 8.290 nan 0.000 0.548 141 K N 0.632 121.032 120.400 -0.000 0.000 2.419 141 K HA 0.250 4.572 4.320 0.003 0.000 0.282 141 K C 1.190 177.785 176.600 -0.008 0.000 1.056 141 K CA 0.382 56.667 56.287 -0.003 0.000 1.035 141 K CB 0.383 32.883 32.500 0.000 0.000 0.921 141 K HN 0.432 nan 8.250 nan 0.000 0.472 142 Q N 3.431 123.225 119.800 -0.009 0.000 2.373 142 Q HA 0.038 4.380 4.340 0.003 0.000 0.210 142 Q C 0.098 176.098 176.000 -0.001 0.000 0.913 142 Q CA 0.902 56.703 55.803 -0.005 0.000 0.911 142 Q CB 0.456 29.192 28.738 -0.003 0.000 1.040 142 Q HN 0.717 nan 8.270 nan 0.000 0.521 143 R N -0.972 119.526 120.500 -0.004 0.000 2.739 143 R HA 0.410 4.752 4.340 0.003 0.000 0.271 143 R C -0.725 175.564 176.300 -0.018 0.000 1.010 143 R CA -0.538 55.560 56.100 -0.003 0.000 0.897 143 R CB 0.762 31.069 30.300 0.011 0.000 1.236 143 R HN -0.353 nan 8.270 nan 0.000 0.466 144 D N 0.396 120.786 120.400 -0.018 0.000 2.201 144 D HA -0.034 4.608 4.640 0.003 0.000 0.209 144 D C -0.293 175.986 176.300 -0.034 0.000 0.961 144 D CA 1.273 55.255 54.000 -0.030 0.000 0.861 144 D CB 0.463 41.250 40.800 -0.021 0.000 0.997 144 D HN 0.565 nan 8.370 nan 0.000 0.486 145 E N 0.146 120.337 120.200 -0.015 0.000 2.195 145 E HA 0.497 4.849 4.350 0.003 0.000 0.271 145 E C -0.973 175.635 176.600 0.014 0.000 0.923 145 E CA -0.786 55.610 56.400 -0.006 0.000 0.790 145 E CB 2.757 32.457 29.700 -0.001 0.000 1.155 145 E HN -0.264 nan 8.360 nan 0.000 0.402 146 V N 2.344 122.276 119.914 0.030 0.000 2.378 146 V HA 0.177 4.299 4.120 0.003 0.000 0.288 146 V C -0.070 176.077 176.094 0.088 0.000 1.016 146 V CA -0.789 61.553 62.300 0.070 0.000 0.840 146 V CB 1.521 33.401 31.823 0.096 0.000 0.994 146 V HN 0.751 nan 8.190 nan 0.000 0.431 147 T N 5.508 120.106 114.554 0.074 0.000 2.817 147 T HA 0.332 4.684 4.350 0.003 0.000 0.295 147 T C 0.123 174.866 174.700 0.072 0.000 0.958 147 T CA 0.038 62.175 62.100 0.063 0.000 1.157 147 T CB 0.609 69.497 68.868 0.034 0.000 0.898 147 T HN 0.690 nan 8.240 nan 0.000 0.536 148 V N 2.323 122.301 119.914 0.107 0.000 2.881 148 V HA 0.872 4.994 4.120 0.003 0.000 0.316 148 V C -0.299 175.818 176.094 0.038 0.000 1.070 148 V CA -1.451 60.904 62.300 0.091 0.000 0.976 148 V CB 1.231 33.180 31.823 0.209 0.000 1.038 148 V HN 0.678 nan 8.190 nan 0.000 0.446 149 L N 1.018 122.130 121.223 -0.186 0.000 2.365 149 L HA 1.017 5.359 4.340 0.003 0.000 0.267 149 L C 0.484 176.708 176.870 -1.076 0.000 1.033 149 L CA -0.474 54.048 54.840 -0.530 0.000 0.802 149 L CB 0.630 42.403 42.059 -0.476 0.000 1.267 149 L HN 0.915 nan 8.230 nan 0.000 0.457 150 G N -0.222 107.506 108.800 -1.786 0.000 2.356 150 G HA2 0.310 4.272 3.960 0.003 0.000 0.312 150 G HA3 0.310 4.272 3.960 0.003 0.000 0.312 150 G C -1.145 173.428 174.900 -0.545 0.000 1.096 150 G CA -0.216 43.828 45.100 -1.760 0.000 0.950 150 G HN 0.533 nan 8.290 nan 0.000 0.428 151 Y N 4.549 124.633 120.300 -0.360 0.000 2.573 151 Y HA 0.253 4.805 4.550 0.004 0.000 0.346 151 Y C 0.835 176.893 175.900 0.263 0.000 1.198 151 Y CA -1.225 56.836 58.100 -0.066 0.000 1.627 151 Y CB -0.269 38.200 38.460 0.014 0.000 1.457 151 Y HN 0.298 nan 8.280 nan 0.000 0.483 152 L N 4.815 126.252 121.223 0.358 0.000 2.452 152 L HA 0.252 4.594 4.340 0.003 0.000 0.267 152 L C -0.351 176.627 176.870 0.179 0.000 1.188 152 L CA 0.182 55.233 54.840 0.352 0.000 0.821 152 L CB 0.464 42.577 42.059 0.089 0.000 1.102 152 L HN 0.345 nan 8.230 nan 0.000 0.470 153 F N -0.787 119.258 119.950 0.160 0.000 2.675 153 F HA 0.448 4.977 4.527 0.003 0.000 0.324 153 F C -0.565 175.117 175.800 -0.197 0.000 1.106 153 F CA -0.690 57.245 58.000 -0.108 0.000 0.970 153 F CB 1.439 40.256 39.000 -0.304 0.000 1.385 153 F HN 0.098 nan 8.300 nan 0.000 0.489 154 Y N 1.113 121.503 120.300 0.149 0.000 2.308 154 Y HA 0.561 5.113 4.550 0.004 0.000 0.329 154 Y C -0.193 175.723 175.900 0.028 0.000 1.111 154 Y CA -0.866 57.295 58.100 0.102 0.000 1.179 154 Y CB 1.130 39.610 38.460 0.033 0.000 1.201 154 Y HN 0.062 nan 8.280 nan 0.000 0.483 155 V N 2.872 122.896 119.914 0.184 0.000 2.495 155 V HA 0.606 4.728 4.120 0.003 0.000 0.298 155 V C 0.491 176.600 176.094 0.025 0.000 1.031 155 V CA -1.138 61.169 62.300 0.012 0.000 0.871 155 V CB 1.551 33.370 31.823 -0.008 0.000 0.988 155 V HN 0.962 nan 8.190 nan 0.000 0.432 156 G N 1.354 110.128 108.800 -0.044 0.000 2.527 156 G HA2 0.277 4.239 3.960 0.003 0.000 0.248 156 G HA3 0.277 4.239 3.960 0.003 0.000 0.248 156 G C -0.381 174.491 174.900 -0.047 0.000 1.231 156 G CA -0.196 44.928 45.100 0.041 0.000 0.838 156 G HN 0.710 nan 8.290 nan 0.000 0.570 157 D N 0.717 121.129 120.400 0.020 0.000 2.359 157 D HA 0.024 4.666 4.640 0.003 0.000 0.250 157 D C 1.474 177.613 176.300 -0.270 0.000 1.264 157 D CA -0.512 53.416 54.000 -0.120 0.000 0.911 157 D CB 0.633 41.381 40.800 -0.086 0.000 1.056 157 D HN 0.449 nan 8.370 nan 0.000 0.499 158 D N 2.971 123.160 120.400 -0.352 0.000 2.310 158 D HA -0.170 4.472 4.640 0.003 0.000 0.212 158 D C 0.918 177.033 176.300 -0.308 0.000 0.965 158 D CA 0.550 54.267 54.000 -0.472 0.000 0.879 158 D CB 0.175 40.618 40.800 -0.595 0.000 0.921 158 D HN 0.393 nan 8.370 nan 0.000 0.510 159 K N 0.271 120.529 120.400 -0.237 0.000 2.217 159 K HA 0.035 4.357 4.320 0.003 0.000 0.202 159 K C 1.504 177.978 176.600 -0.210 0.000 1.051 159 K CA 0.383 56.560 56.287 -0.183 0.000 0.952 159 K CB 0.263 32.685 32.500 -0.131 0.000 0.736 159 K HN 0.198 nan 8.250 nan 0.000 0.453 160 I N 1.169 121.579 120.570 -0.267 0.000 3.686 160 I HA 0.036 4.208 4.170 0.003 0.000 0.308 160 I C 0.257 176.139 176.117 -0.392 0.000 1.254 160 I CA 0.612 61.749 61.300 -0.272 0.000 1.175 160 I CB -1.225 36.585 38.000 -0.316 0.000 1.009 160 I HN -0.108 nan 8.210 nan 0.000 0.459 161 T N 1.506 115.733 114.554 -0.545 0.000 2.906 161 T HA 0.267 4.620 4.350 0.003 0.000 0.295 161 T C 0.431 174.742 174.700 -0.649 0.000 1.061 161 T CA -0.441 61.005 62.100 -1.089 0.000 1.000 161 T CB 2.590 70.966 68.868 -0.821 0.000 1.103 161 T HN 0.269 nan 8.240 nan 0.000 0.486 162 D N 1.697 121.702 120.400 -0.658 0.000 2.368 162 D HA 0.134 4.776 4.640 0.003 0.000 0.218 162 D C 0.328 176.559 176.300 -0.114 0.000 1.112 162 D CA -0.128 53.751 54.000 -0.202 0.000 0.834 162 D CB -0.227 40.562 40.800 -0.018 0.000 0.953 162 D HN 0.303 nan 8.370 nan 0.000 0.505 163 L N 0.930 122.064 121.223 -0.148 0.000 2.418 163 L HA 0.326 4.668 4.340 0.003 0.000 0.265 163 L C -1.722 175.085 176.870 -0.104 0.000 1.143 163 L CA -1.945 52.836 54.840 -0.099 0.000 0.809 163 L CB 0.807 42.783 42.059 -0.139 0.000 1.124 163 L HN -0.163 nan 8.230 nan 0.000 0.456 164 P HA 0.069 nan 4.420 nan 0.000 0.230 164 P C -1.007 176.131 177.300 -0.270 0.000 1.791 164 P CA -0.133 62.884 63.100 -0.138 0.000 1.020 164 P CB -0.456 31.222 31.700 -0.037 0.000 1.977 165 Y N 0.193 120.397 120.300 -0.160 0.000 2.425 165 Y HA 0.075 4.626 4.550 0.003 0.000 0.331 165 Y C 1.642 177.489 175.900 -0.089 0.000 1.157 165 Y CA 0.098 58.107 58.100 -0.152 0.000 1.372 165 Y CB 0.624 39.002 38.460 -0.138 0.000 1.253 165 Y HN 0.232 nan 8.280 nan 0.000 0.536 166 Q N 3.547 123.401 119.800 0.091 0.000 2.274 166 Q HA -0.026 4.316 4.340 0.003 0.000 0.280 166 Q C -0.532 175.486 176.000 0.031 0.000 1.047 166 Q CA -0.500 55.322 55.803 0.030 0.000 0.907 166 Q CB 0.561 29.298 28.738 -0.002 0.000 1.171 166 Q HN 0.564 nan 8.270 nan 0.000 0.381 167 Q N 3.653 123.452 119.800 -0.002 0.000 2.312 167 Q HA 0.355 4.697 4.340 0.003 0.000 0.236 167 Q C -2.113 173.879 176.000 -0.012 0.000 0.965 167 Q CA -1.850 53.949 55.803 -0.007 0.000 0.894 167 Q CB 0.092 28.823 28.738 -0.013 0.000 1.225 167 Q HN 0.557 nan 8.270 nan 0.000 0.478 168 P HA 0.012 nan 4.420 nan 0.000 0.270 168 P C -0.800 176.501 177.300 0.002 0.000 1.227 168 P CA -0.017 63.075 63.100 -0.014 0.000 0.788 168 P CB 0.463 32.151 31.700 -0.021 0.000 0.926 169 V N 1.435 121.365 119.914 0.026 0.000 2.378 169 V HA 0.320 4.442 4.120 0.003 0.000 0.288 169 V C 0.642 176.769 176.094 0.055 0.000 1.016 169 V CA -0.387 61.935 62.300 0.036 0.000 0.840 169 V CB 1.165 33.012 31.823 0.039 0.000 0.994 169 V HN 0.723 nan 8.190 nan 0.000 0.431 170 T N 1.108 115.682 114.554 0.034 0.000 2.849 170 T HA 0.642 4.994 4.350 0.003 0.000 0.276 170 T C 1.240 175.965 174.700 0.040 0.000 0.971 170 T CA 0.316 62.437 62.100 0.036 0.000 0.949 170 T CB 1.489 70.368 68.868 0.018 0.000 1.093 170 T HN 1.712 nan 8.240 nan 0.000 0.545 171 G N 0.393 109.215 108.800 0.036 0.000 2.220 171 G HA2 -0.268 3.694 3.960 0.003 0.000 0.269 171 G HA3 -0.268 3.694 3.960 0.003 0.000 0.269 171 G C 0.241 175.171 174.900 0.051 0.000 0.977 171 G CA 0.990 46.110 45.100 0.033 0.000 0.634 171 G HN 0.915 nan 8.290 nan 0.000 0.539 172 K N -1.230 119.223 120.400 0.088 0.000 2.066 172 K HA 0.507 4.829 4.320 0.003 0.000 0.261 172 K C 0.407 177.120 176.600 0.190 0.000 0.992 172 K CA -0.836 55.538 56.287 0.145 0.000 1.309 172 K CB 0.291 32.894 32.500 0.171 0.000 2.459 172 K HN 0.162 nan 8.250 nan 0.000 0.942 173 H N 1.927 121.141 119.070 0.241 0.000 2.683 173 H HA 0.003 4.561 4.556 0.004 0.000 0.339 173 H C 0.637 176.044 175.328 0.133 0.000 1.081 173 H CA 0.542 56.689 56.048 0.164 0.000 1.432 173 H CB 1.281 31.121 29.762 0.129 0.000 1.462 173 H HN 0.516 nan 8.280 nan 0.000 0.557 174 E N 4.553 124.748 120.200 -0.009 0.000 2.236 174 E HA -0.283 4.069 4.350 0.003 0.000 0.205 174 E C 1.949 178.659 176.600 0.183 0.000 1.028 174 E CA 1.134 57.581 56.400 0.078 0.000 0.827 174 E CB -0.229 29.475 29.700 0.006 0.000 0.735 174 E HN 0.780 nan 8.360 nan 0.000 0.470 175 W N 0.275 121.626 121.300 0.084 0.000 2.358 175 W HA -0.246 4.417 4.660 0.004 0.000 0.303 175 W C 1.524 177.933 176.519 -0.183 0.000 1.208 175 W CA 1.210 58.465 57.345 -0.151 0.000 1.274 175 W CB -0.500 28.728 29.460 -0.386 0.000 1.138 175 W HN 0.126 nan 8.180 nan 0.000 0.515 176 Y N 0.756 121.067 120.300 0.018 0.000 2.421 176 Y HA -0.210 4.342 4.550 0.003 0.000 0.292 176 Y C 2.455 178.283 175.900 -0.120 0.000 1.136 176 Y CA 1.302 59.339 58.100 -0.106 0.000 1.255 176 Y CB -0.799 37.677 38.460 0.027 0.000 0.991 176 Y HN -0.057 nan 8.280 nan 0.000 0.552 177 D N 0.977 121.408 120.400 0.050 0.000 2.077 177 D HA -0.148 4.494 4.640 0.003 0.000 0.197 177 D C 1.927 178.175 176.300 -0.087 0.000 0.983 177 D CA 1.701 55.700 54.000 -0.001 0.000 0.841 177 D CB -0.164 40.648 40.800 0.021 0.000 0.992 177 D HN 0.434 nan 8.370 nan 0.000 0.450 178 I N -0.926 119.567 120.570 -0.129 0.000 3.428 178 I HA 0.085 4.257 4.170 0.003 0.000 0.286 178 I C 2.112 178.072 176.117 -0.262 0.000 1.287 178 I CA 0.282 61.499 61.300 -0.137 0.000 1.396 178 I CB -0.217 37.752 38.000 -0.051 0.000 1.062 178 I HN -0.080 nan 8.210 nan 0.000 0.471 179 R N 1.264 121.442 120.500 -0.537 0.000 2.240 179 R HA 0.126 4.468 4.340 0.003 0.000 0.203 179 R C 1.171 177.378 176.300 -0.155 0.000 1.011 179 R CA 0.276 55.991 56.100 -0.641 0.000 1.007 179 R CB -0.079 29.321 30.300 -1.499 0.000 0.911 179 R HN 0.244 nan 8.270 nan 0.000 0.468 180 R N 1.108 121.525 120.500 -0.139 0.000 2.507 180 R HA 0.288 4.630 4.340 0.003 0.000 0.298 180 R C -0.385 175.872 176.300 -0.071 0.000 0.999 180 R CA 0.062 56.127 56.100 -0.058 0.000 1.082 180 R CB 0.565 30.846 30.300 -0.031 0.000 1.246 180 R HN 0.179 nan 8.270 nan 0.000 0.553 181 K N 1.313 121.668 120.400 -0.074 0.000 2.221 181 K HA 0.232 4.554 4.320 0.003 0.000 0.243 181 K C -0.128 176.445 176.600 -0.046 0.000 0.968 181 K CA -0.781 55.469 56.287 -0.063 0.000 0.846 181 K CB 2.073 34.545 32.500 -0.046 0.000 1.141 181 K HN -0.103 nan 8.250 nan 0.000 0.434 182 K N 0.489 120.864 120.400 -0.042 0.000 2.355 182 K HA 0.452 4.774 4.320 0.003 0.000 0.270 182 K C -0.764 175.868 176.600 0.053 0.000 1.003 182 K CA -0.143 56.141 56.287 -0.005 0.000 0.957 182 K CB 1.185 33.682 32.500 -0.005 0.000 0.939 182 K HN 0.575 nan 8.250 nan 0.000 0.482 186 T N 0.137 114.783 114.554 0.152 0.000 2.597 186 T HA -0.226 4.126 4.350 0.003 0.000 0.267 186 T C 1.677 176.418 174.700 0.068 0.000 1.053 186 T CA 1.751 63.930 62.100 0.132 0.000 1.165 186 T CB -0.282 68.638 68.868 0.087 0.000 0.863 186 T HN 0.363 nan 8.240 nan 0.000 0.427 187 Q N 0.764 120.590 119.800 0.043 0.000 2.061 187 Q HA -0.072 4.270 4.340 0.003 0.000 0.204 187 Q C 2.819 178.829 176.000 0.015 0.000 0.984 187 Q CA 1.864 57.672 55.803 0.008 0.000 0.846 187 Q CB -0.902 27.845 28.738 0.015 0.000 0.902 187 Q HN 0.610 nan 8.270 nan 0.000 0.421 188 A N 0.052 122.905 122.820 0.055 0.000 1.948 188 A HA -0.157 4.165 4.320 0.003 0.000 0.220 188 A C 2.361 179.992 177.584 0.078 0.000 1.177 188 A CA 1.821 53.901 52.037 0.073 0.000 0.636 188 A CB -0.549 18.514 19.000 0.105 0.000 0.815 188 A HN 0.244 nan 8.150 nan 0.000 0.449 189 V N -0.749 119.207 119.914 0.070 0.000 2.649 189 V HA -0.140 3.982 4.120 0.003 0.000 0.248 189 V C 2.263 178.341 176.094 -0.026 0.000 1.054 189 V CA 1.495 63.807 62.300 0.021 0.000 1.073 189 V CB -0.556 31.223 31.823 -0.074 0.000 0.699 189 V HN 0.500 nan 8.190 nan 0.000 0.463 190 I N 0.268 120.803 120.570 -0.058 0.000 2.361 190 I HA -0.231 3.941 4.170 0.003 0.000 0.251 190 I C 2.453 178.540 176.117 -0.050 0.000 1.133 190 I CA 1.597 62.822 61.300 -0.126 0.000 1.413 190 I CB -0.250 37.520 38.000 -0.384 0.000 1.073 190 I HN 0.341 nan 8.210 nan 0.000 0.424 191 E N 0.126 120.321 120.200 -0.007 0.000 2.072 191 E HA -0.207 4.145 4.350 0.003 0.000 0.191 191 E C 2.158 178.833 176.600 0.125 0.000 0.985 191 E CA 0.855 57.287 56.400 0.053 0.000 0.801 191 E CB 0.065 29.796 29.700 0.051 0.000 0.750 191 E HN 0.194 nan 8.360 nan 0.000 0.452 192 L N 0.893 122.207 121.223 0.152 0.000 2.013 192 L HA -0.205 4.137 4.340 0.003 0.000 0.212 192 L C 2.377 179.340 176.870 0.156 0.000 1.073 192 L CA 2.088 57.118 54.840 0.317 0.000 0.753 192 L CB -1.352 40.902 42.059 0.325 0.000 0.890 192 L HN 0.167 nan 8.230 nan 0.000 0.432 193 A N -0.787 121.985 122.820 -0.080 0.000 1.873 193 A HA -0.229 4.093 4.320 0.003 0.000 0.218 193 A C 2.482 179.889 177.584 -0.294 0.000 1.193 193 A CA 2.397 54.144 52.037 -0.483 0.000 0.629 193 A CB -1.040 17.467 19.000 -0.821 0.000 0.826 193 A HN 0.437 nan 8.150 nan 0.000 0.447 194 A N -0.438 122.411 122.820 0.049 0.000 1.877 194 A HA 0.184 4.506 4.320 0.003 0.000 0.216 194 A C 2.544 180.222 177.584 0.156 0.000 1.186 194 A CA 2.244 54.411 52.037 0.217 0.000 0.620 194 A CB -1.128 18.041 19.000 0.282 0.000 0.822 194 A HN 1.105 nan 8.150 nan 0.000 0.443 195 A N 0.486 123.413 122.820 0.179 0.000 1.851 195 A HA -0.142 4.180 4.320 0.003 0.000 0.216 195 A C 2.569 180.182 177.584 0.048 0.000 1.195 195 A CA 2.795 54.987 52.037 0.258 0.000 0.622 195 A CB -1.233 18.033 19.000 0.443 0.000 0.831 195 A HN 1.015 nan 8.150 nan 0.000 0.444 196 S N -0.110 115.445 115.700 -0.242 0.000 2.368 196 S HA -0.219 4.253 4.470 0.003 0.000 0.225 196 S C 1.978 176.518 174.600 -0.101 0.000 1.030 196 S CA 1.525 59.358 58.200 -0.612 0.000 0.999 196 S CB -0.402 62.175 63.200 -1.039 0.000 0.844 196 S HN 0.494 nan 8.310 nan 0.000 0.459 197 K N 1.730 122.197 120.400 0.111 0.000 2.074 197 K HA -0.230 4.092 4.320 0.003 0.000 0.209 197 K C 1.804 178.398 176.600 -0.010 0.000 1.048 197 K CA 2.211 58.596 56.287 0.163 0.000 0.926 197 K CB -0.815 31.833 32.500 0.247 0.000 0.713 197 K HN 0.488 nan 8.250 nan 0.000 0.444 198 D N -0.052 120.345 120.400 -0.005 0.000 2.085 198 D HA -0.146 4.496 4.640 0.003 0.000 0.199 198 D C 2.148 178.316 176.300 -0.220 0.000 0.981 198 D CA 1.375 55.373 54.000 -0.002 0.000 0.834 198 D CB -0.035 40.879 40.800 0.189 0.000 0.992 198 D HN 0.141 nan 8.370 nan 0.000 0.457 199 R N -1.135 119.014 120.500 -0.586 0.000 2.081 199 R HA -0.126 4.216 4.340 0.003 0.000 0.235 199 R C 1.763 177.545 176.300 -0.863 0.000 1.131 199 R CA 1.671 57.171 56.100 -0.999 0.000 0.960 199 R CB -0.553 28.781 30.300 -1.609 0.000 0.856 199 R HN 0.378 nan 8.270 nan 0.000 0.436 200 Y N -2.273 117.706 120.300 -0.535 0.000 2.524 200 Y HA 0.352 4.904 4.550 0.003 0.000 0.270 200 Y C 1.350 176.836 175.900 -0.691 0.000 1.094 200 Y CA 0.128 57.828 58.100 -0.666 0.000 1.276 200 Y CB 0.764 38.602 38.460 -1.036 0.000 1.130 200 Y HN 0.274 nan 8.280 nan 0.000 0.536 201 G N 0.396 108.929 108.800 -0.446 0.000 2.165 201 G HA2 -0.264 3.698 3.960 0.003 0.000 0.226 201 G HA3 -0.264 3.698 3.960 0.003 0.000 0.226 201 G C -0.127 174.617 174.900 -0.260 0.000 1.035 201 G CA -0.474 44.463 45.100 -0.272 0.000 0.744 201 G HN 0.103 nan 8.290 nan 0.000 0.501 202 F N -0.172 119.681 119.950 -0.162 0.000 2.579 202 F HA 0.459 4.988 4.527 0.003 0.000 0.311 202 F C 1.790 177.407 175.800 -0.305 0.000 1.272 202 F CA 0.683 58.486 58.000 -0.328 0.000 1.335 202 F CB 0.423 39.014 39.000 -0.682 0.000 1.191 202 F HN 0.035 nan 8.300 nan 0.000 0.575 203 K N -0.862 119.454 120.400 -0.139 0.000 2.603 203 K HA 0.186 4.509 4.320 0.003 0.000 0.202 203 K C -1.431 175.020 176.600 -0.248 0.000 1.279 203 K CA -0.118 56.093 56.287 -0.127 0.000 1.056 203 K CB 0.674 33.152 32.500 -0.036 0.000 1.062 203 K HN 0.558 nan 8.250 nan 0.000 0.606 204 D N -0.165 119.910 120.400 -0.541 0.000 2.964 204 D HA 0.370 5.012 4.640 0.003 0.000 0.234 204 D C -1.274 174.458 176.300 -0.947 0.000 1.223 204 D CA -0.409 53.281 54.000 -0.517 0.000 0.889 204 D CB 1.367 41.977 40.800 -0.317 0.000 1.609 204 D HN -0.148 nan 8.370 nan 0.000 0.523 205 F N 1.218 120.985 119.950 -0.305 0.000 2.536 205 F HA 0.411 4.940 4.527 0.004 0.000 0.322 205 F C 0.222 175.823 175.800 -0.332 0.000 1.144 205 F CA -1.036 56.749 58.000 -0.359 0.000 0.924 205 F CB 1.893 40.705 39.000 -0.314 0.000 1.181 205 F HN 0.005 nan 8.300 nan 0.000 0.438 206 K N 3.013 123.276 120.400 -0.229 0.000 2.156 206 K HA 0.669 4.991 4.320 0.003 0.000 0.271 206 K C -1.554 174.956 176.600 -0.149 0.000 0.995 206 K CA -0.784 55.322 56.287 -0.302 0.000 0.890 206 K CB 1.221 33.353 32.500 -0.613 0.000 1.073 206 K HN 0.593 nan 8.250 nan 0.000 0.454 207 L N 4.100 125.228 121.223 -0.158 0.000 2.305 207 L HA 0.412 4.754 4.340 0.003 0.000 0.284 207 L C -0.994 175.752 176.870 -0.207 0.000 1.013 207 L CA -0.547 54.191 54.840 -0.169 0.000 0.819 207 L CB 1.052 43.025 42.059 -0.144 0.000 1.227 207 L HN 0.492 nan 8.230 nan 0.000 0.417 208 K N 3.444 123.594 120.400 -0.418 0.000 2.349 208 K HA 0.582 4.904 4.320 0.003 0.000 0.289 208 K C 0.225 176.690 176.600 -0.224 0.000 1.064 208 K CA 0.384 56.393 56.287 -0.464 0.000 0.947 208 K CB 0.561 32.370 32.500 -1.153 0.000 1.007 208 K HN 0.820 nan 8.250 nan 0.000 0.478 209 G N 1.558 110.287 108.800 -0.118 0.000 2.736 209 G HA2 0.471 4.433 3.960 0.003 0.000 0.229 209 G HA3 0.471 4.433 3.960 0.003 0.000 0.229 209 G C 0.342 175.229 174.900 -0.020 0.000 1.380 209 G CA -0.445 44.657 45.100 0.002 0.000 1.040 209 G HN 1.002 nan 8.290 nan 0.000 0.568 210 G N -2.622 106.183 108.800 0.007 0.000 2.143 210 G HA2 -0.191 3.771 3.960 0.003 0.000 0.248 210 G HA3 -0.191 3.771 3.960 0.003 0.000 0.248 210 G C 0.762 175.665 174.900 0.005 0.000 0.991 210 G CA 0.831 45.941 45.100 0.016 0.000 0.689 210 G HN 1.056 nan 8.290 nan 0.000 0.522 211 V N -1.226 118.637 119.914 -0.086 0.000 2.599 211 V HA 0.507 4.629 4.120 0.003 0.000 0.237 211 V C 1.249 177.016 176.094 -0.545 0.000 1.081 211 V CA 1.386 63.432 62.300 -0.423 0.000 1.107 211 V CB -0.339 31.074 31.823 -0.683 0.000 0.808 211 V HN 0.201 nan 8.190 nan 0.000 0.486 212 F N -0.357 119.567 119.950 -0.044 0.000 2.585 212 F HA 0.586 5.115 4.527 0.003 0.000 0.350 212 F C 0.412 176.250 175.800 0.064 0.000 1.074 212 F CA -1.764 56.211 58.000 -0.042 0.000 1.032 212 F CB 0.098 39.003 39.000 -0.159 0.000 1.330 212 F HN -0.122 nan 8.300 nan 0.000 0.495 213 E N 0.333 120.695 120.200 0.269 0.000 2.608 213 E HA 0.122 4.474 4.350 0.003 0.000 0.259 213 E C 1.249 177.946 176.600 0.162 0.000 0.951 213 E CA 0.839 57.333 56.400 0.156 0.000 0.945 213 E CB 0.249 29.995 29.700 0.077 0.000 0.916 213 E HN 0.747 nan 8.360 nan 0.000 0.477 214 G N 2.768 111.621 108.800 0.088 0.000 2.574 214 G HA2 -0.428 3.534 3.960 0.003 0.000 0.220 214 G HA3 -0.428 3.534 3.960 0.003 0.000 0.220 214 G C 1.602 176.510 174.900 0.013 0.000 1.173 214 G CA 1.437 46.539 45.100 0.004 0.000 0.772 214 G HN 0.624 nan 8.290 nan 0.000 0.585 215 S N 0.033 115.694 115.700 -0.064 0.000 2.400 215 S HA -0.056 4.416 4.470 0.003 0.000 0.232 215 S C 2.091 176.715 174.600 0.041 0.000 1.025 215 S CA 1.789 59.973 58.200 -0.026 0.000 0.993 215 S CB -0.227 62.944 63.200 -0.048 0.000 0.808 215 S HN 0.429 nan 8.310 nan 0.000 0.478 216 K N 1.031 121.472 120.400 0.068 0.000 2.103 216 K HA -0.037 4.286 4.320 0.003 0.000 0.204 216 K C 2.190 178.898 176.600 0.179 0.000 1.052 216 K CA 1.344 57.680 56.287 0.082 0.000 0.945 216 K CB -0.136 32.380 32.500 0.027 0.000 0.722 216 K HN 0.613 nan 8.250 nan 0.000 0.443 217 E N 0.754 121.112 120.200 0.262 0.000 2.072 217 E HA -0.156 4.196 4.350 0.003 0.000 0.191 217 E C 2.058 178.813 176.600 0.259 0.000 0.985 217 E CA 0.707 57.318 56.400 0.352 0.000 0.801 217 E CB -0.039 29.916 29.700 0.425 0.000 0.750 217 E HN 0.236 nan 8.360 nan 0.000 0.452 218 I N 2.123 122.821 120.570 0.214 0.000 2.151 218 I HA -0.272 3.900 4.170 0.003 0.000 0.243 218 I C 1.944 178.131 176.117 0.118 0.000 1.080 218 I CA 1.530 62.922 61.300 0.155 0.000 1.339 218 I CB -1.018 37.037 38.000 0.093 0.000 1.039 218 I HN 0.056 nan 8.210 nan 0.000 0.409 219 D N 0.803 121.266 120.400 0.105 0.000 2.116 219 D HA -0.157 4.485 4.640 0.003 0.000 0.193 219 D C 2.172 178.532 176.300 0.100 0.000 0.998 219 D CA 1.870 55.921 54.000 0.086 0.000 0.836 219 D CB -0.173 40.668 40.800 0.068 0.000 0.951 219 D HN 0.298 nan 8.370 nan 0.000 0.449 220 T N -0.221 114.413 114.554 0.134 0.000 2.788 220 T HA -0.100 4.252 4.350 0.003 0.000 0.268 220 T C 2.193 176.944 174.700 0.085 0.000 1.044 220 T CA 0.674 62.847 62.100 0.122 0.000 1.139 220 T CB -0.377 68.591 68.868 0.167 0.000 0.867 220 T HN -0.014 nan 8.240 nan 0.000 0.454 221 V N 1.649 121.616 119.914 0.089 0.000 2.407 221 V HA -0.121 4.001 4.120 0.003 0.000 0.248 221 V C 2.353 178.492 176.094 0.075 0.000 1.055 221 V CA 1.370 63.712 62.300 0.069 0.000 1.049 221 V CB -0.605 31.263 31.823 0.076 0.000 0.662 221 V HN 0.540 nan 8.190 nan 0.000 0.455 222 I N -0.693 119.923 120.570 0.077 0.000 2.315 222 I HA -0.131 4.041 4.170 0.003 0.000 0.248 222 I C 2.511 178.677 176.117 0.081 0.000 1.117 222 I CA 1.143 62.484 61.300 0.069 0.000 1.404 222 I CB -0.599 37.434 38.000 0.055 0.000 1.071 222 I HN 0.282 nan 8.210 nan 0.000 0.419 223 E N 0.995 121.256 120.200 0.102 0.000 2.106 223 E HA -0.147 4.205 4.350 0.003 0.000 0.192 223 E C 2.313 179.049 176.600 0.227 0.000 0.984 223 E CA 0.955 57.453 56.400 0.163 0.000 0.806 223 E CB -0.207 29.589 29.700 0.161 0.000 0.750 223 E HN 0.323 nan 8.360 nan 0.000 0.458 224 L N 1.406 122.724 121.223 0.159 0.000 2.046 224 L HA -0.151 4.191 4.340 0.003 0.000 0.208 224 L C 2.199 179.222 176.870 0.256 0.000 1.077 224 L CA 1.593 56.553 54.840 0.200 0.000 0.747 224 L CB -0.766 41.343 42.059 0.083 0.000 0.896 224 L HN 0.041 nan 8.230 nan 0.000 0.432 225 K N -0.286 120.209 120.400 0.158 0.000 2.155 225 K HA -0.118 4.204 4.320 0.003 0.000 0.203 225 K C 2.005 178.660 176.600 0.090 0.000 1.052 225 K CA 0.670 57.039 56.287 0.138 0.000 0.948 225 K CB 0.197 32.751 32.500 0.090 0.000 0.728 225 K HN 0.302 nan 8.250 nan 0.000 0.448 226 K N -0.425 120.006 120.400 0.052 0.000 2.057 226 K HA -0.144 4.178 4.320 0.003 0.000 0.206 226 K C 2.046 178.553 176.600 -0.155 0.000 1.050 226 K CA 1.351 57.610 56.287 -0.046 0.000 0.935 226 K CB -0.187 32.270 32.500 -0.071 0.000 0.715 226 K HN 0.258 nan 8.250 nan 0.000 0.439 227 H N -1.325 117.635 119.070 -0.183 0.000 2.428 227 H HA -0.001 4.557 4.556 0.003 0.000 0.296 227 H C -0.114 174.740 175.328 -0.790 0.000 1.062 227 H CA 1.058 56.795 56.048 -0.519 0.000 1.350 227 H CB 0.196 29.566 29.762 -0.654 0.000 1.403 227 H HN -0.020 nan 8.280 nan 0.000 0.533 228 F N -0.595 119.416 119.950 0.100 0.000 2.691 228 F HA 0.294 4.823 4.527 0.003 0.000 0.371 228 F C -2.072 173.777 175.800 0.081 0.000 1.159 228 F CA -2.159 55.897 58.000 0.093 0.000 1.174 228 F CB 1.834 40.904 39.000 0.118 0.000 1.419 228 F HN -0.066 nan 8.300 nan 0.000 0.514 229 P HA 0.017 nan 4.420 nan 0.000 0.236 229 P C 0.653 178.022 177.300 0.114 0.000 1.177 229 P CA 0.879 64.043 63.100 0.106 0.000 0.773 229 P CB 0.456 32.185 31.700 0.048 0.000 0.878 230 D N -0.750 119.739 120.400 0.148 0.000 2.355 230 D HA 0.114 4.756 4.640 0.003 0.000 0.206 230 D C 1.090 177.464 176.300 0.124 0.000 1.010 230 D CA 0.253 54.325 54.000 0.120 0.000 0.875 230 D CB -0.202 40.667 40.800 0.115 0.000 0.966 230 D HN 0.037 nan 8.370 nan 0.000 0.512 231 A N 0.958 123.889 122.820 0.184 0.000 2.346 231 A HA 0.390 4.712 4.320 0.003 0.000 0.252 231 A C 0.244 177.890 177.584 0.102 0.000 1.089 231 A CA -0.175 51.957 52.037 0.157 0.000 0.797 231 A CB 0.357 19.538 19.000 0.302 0.000 1.047 231 A HN -0.007 nan 8.150 nan 0.000 0.494 232 R N 0.439 120.959 120.500 0.033 0.000 2.265 232 R HA 0.532 4.874 4.340 0.003 0.000 0.328 232 R C -0.598 175.676 176.300 -0.042 0.000 0.969 232 R CA -0.166 55.931 56.100 -0.005 0.000 0.832 232 R CB 1.235 31.520 30.300 -0.025 0.000 1.139 232 R HN 0.724 nan 8.270 nan 0.000 0.457 233 I N 1.254 121.800 120.570 -0.040 0.000 2.648 233 I HA 0.573 4.745 4.170 0.003 0.000 0.304 233 I C -0.718 175.269 176.117 -0.217 0.000 1.009 233 I CA -0.273 60.984 61.300 -0.070 0.000 1.114 233 I CB 2.256 40.266 38.000 0.017 0.000 1.293 233 I HN 0.742 nan 8.210 nan 0.000 0.449 234 T N 4.514 118.900 114.554 -0.279 0.000 2.932 234 T HA 0.556 4.908 4.350 0.003 0.000 0.318 234 T C -1.260 173.275 174.700 -0.275 0.000 1.265 234 T CA -0.716 61.119 62.100 -0.442 0.000 1.036 234 T CB 1.519 69.868 68.868 -0.864 0.000 1.209 234 T HN 0.582 nan 8.240 nan 0.000 0.484 235 L N 1.349 122.442 121.223 -0.217 0.000 2.342 235 L HA 0.855 5.197 4.340 0.003 0.000 0.271 235 L C -1.318 175.445 176.870 -0.178 0.000 1.008 235 L CA -0.301 54.452 54.840 -0.145 0.000 0.818 235 L CB 1.883 43.915 42.059 -0.045 0.000 1.296 235 L HN 0.937 nan 8.230 nan 0.000 0.427 236 D N 4.736 125.029 120.400 -0.179 0.000 2.378 236 D HA 0.425 5.067 4.640 0.003 0.000 0.265 236 D C -2.247 173.905 176.300 -0.247 0.000 1.229 236 D CA -1.625 52.262 54.000 -0.188 0.000 0.914 236 D CB 1.700 42.444 40.800 -0.093 0.000 1.140 236 D HN 0.304 nan 8.370 nan 0.000 0.516 237 P HA 0.087 nan 4.420 nan 0.000 0.253 237 P C -0.273 176.790 177.300 -0.395 0.000 1.260 237 P CA -0.045 62.712 63.100 -0.573 0.000 0.800 237 P CB 0.155 30.991 31.700 -1.441 0.000 1.162 238 N N -0.207 118.342 118.700 -0.251 0.000 2.693 238 N HA -0.203 4.539 4.740 0.003 0.000 0.249 238 N C 1.204 176.639 175.510 -0.125 0.000 1.119 238 N CA 1.575 54.550 53.050 -0.126 0.000 0.717 238 N CB -1.828 36.647 38.487 -0.019 0.000 1.071 238 N HN 0.416 nan 8.380 nan 0.000 0.555 239 G N -1.056 107.607 108.800 -0.229 0.000 2.267 239 G HA2 -0.460 3.502 3.960 0.003 0.000 0.257 239 G HA3 -0.460 3.502 3.960 0.003 0.000 0.257 239 G C 1.414 176.261 174.900 -0.089 0.000 0.998 239 G CA 1.119 46.128 45.100 -0.153 0.000 0.620 239 G HN 1.252 nan 8.290 nan 0.000 0.529 240 C N -0.727 118.515 119.300 -0.097 0.000 2.434 240 C HA 0.255 4.717 4.460 0.003 0.000 0.298 240 C C 1.320 176.435 174.990 0.209 0.000 1.495 240 C CA -0.574 58.461 59.018 0.028 0.000 1.756 240 C CB -1.652 26.112 27.740 0.041 0.000 1.647 240 C HN 0.375 nan 8.230 nan 0.000 0.579 241 W N 2.519 123.807 121.300 -0.020 0.000 2.316 241 W HA 0.538 5.200 4.660 0.003 0.000 0.321 241 W C 0.848 177.356 176.519 -0.018 0.000 1.203 241 W CA -0.840 56.494 57.345 -0.018 0.000 1.214 241 W CB 0.418 29.864 29.460 -0.023 0.000 1.169 241 W HN 0.381 nan 8.180 nan 0.000 0.561 242 S N 1.849 117.668 115.700 0.198 0.000 2.632 242 S HA 0.155 4.628 4.470 0.003 0.000 0.267 242 S C 0.826 175.497 174.600 0.119 0.000 1.276 242 S CA -0.574 57.693 58.200 0.111 0.000 0.998 242 S CB 1.057 64.291 63.200 0.056 0.000 0.953 242 S HN 0.431 nan 8.310 nan 0.000 0.547 243 L N 1.072 122.347 121.223 0.087 0.000 2.017 243 L HA -0.040 4.302 4.340 0.003 0.000 0.208 243 L C 1.876 178.799 176.870 0.089 0.000 1.073 243 L CA 2.075 56.975 54.840 0.100 0.000 0.745 243 L CB -1.224 40.865 42.059 0.050 0.000 0.894 243 L HN 0.795 nan 8.230 nan 0.000 0.432 244 D N -0.149 120.276 120.400 0.041 0.000 2.103 244 D HA -0.233 4.409 4.640 0.003 0.000 0.190 244 D C 2.008 178.308 176.300 -0.001 0.000 0.997 244 D CA 1.864 55.873 54.000 0.015 0.000 0.833 244 D CB -0.165 40.634 40.800 -0.002 0.000 0.961 244 D HN 0.527 nan 8.370 nan 0.000 0.447 245 E N 0.838 121.020 120.200 -0.030 0.000 2.033 245 E HA -0.196 4.156 4.350 0.003 0.000 0.199 245 E C 2.176 178.694 176.600 -0.138 0.000 1.011 245 E CA 1.302 57.623 56.400 -0.133 0.000 0.815 245 E CB -0.181 29.390 29.700 -0.214 0.000 0.755 245 E HN 0.225 nan 8.360 nan 0.000 0.451 246 A N 1.162 123.999 122.820 0.029 0.000 1.883 246 A HA -0.217 4.105 4.320 0.003 0.000 0.217 246 A C 2.240 179.992 177.584 0.281 0.000 1.186 246 A CA 1.455 53.627 52.037 0.225 0.000 0.624 246 A CB -0.749 18.480 19.000 0.381 0.000 0.822 246 A HN 0.169 nan 8.150 nan 0.000 0.444 247 I N -0.635 120.077 120.570 0.236 0.000 2.142 247 I HA -0.323 3.849 4.170 0.003 0.000 0.240 247 I C 2.843 179.000 176.117 0.067 0.000 1.078 247 I CA 1.882 63.280 61.300 0.163 0.000 1.343 247 I CB -0.416 37.635 38.000 0.085 0.000 1.046 247 I HN 0.550 nan 8.210 nan 0.000 0.405 248 Q N 0.814 120.622 119.800 0.012 0.000 2.096 248 Q HA -0.248 4.095 4.340 0.003 0.000 0.204 248 Q C 2.267 178.243 176.000 -0.041 0.000 0.982 248 Q CA 1.757 57.544 55.803 -0.028 0.000 0.850 248 Q CB 0.000 28.704 28.738 -0.057 0.000 0.901 248 Q HN 0.352 nan 8.270 nan 0.000 0.422 249 L N -0.282 120.893 121.223 -0.081 0.000 2.156 249 L HA -0.114 4.228 4.340 0.003 0.000 0.208 249 L C 2.038 178.925 176.870 0.027 0.000 1.095 249 L CA 1.144 55.922 54.840 -0.104 0.000 0.770 249 L CB -0.437 41.418 42.059 -0.341 0.000 0.914 249 L HN 0.362 nan 8.230 nan 0.000 0.439 250 C N -1.924 117.447 119.300 0.119 0.000 3.038 250 C HA 0.138 4.600 4.460 0.003 0.000 0.279 250 C C 2.428 177.484 174.990 0.109 0.000 1.276 250 C CA -0.828 58.310 59.018 0.200 0.000 1.697 250 C CB -0.162 27.849 27.740 0.452 0.000 2.032 250 C HN 0.333 nan 8.230 nan 0.000 0.636 251 K N 1.986 122.416 120.400 0.049 0.000 1.987 251 K HA -0.136 4.186 4.320 0.003 0.000 0.216 251 K C 1.765 178.365 176.600 0.001 0.000 1.051 251 K CA 2.085 58.373 56.287 0.002 0.000 0.942 251 K CB -0.730 31.766 32.500 -0.007 0.000 0.722 251 K HN 0.499 nan 8.250 nan 0.000 0.444 252 G N 0.253 109.061 108.800 0.014 0.000 3.371 252 G HA2 0.161 4.123 3.960 0.003 0.000 0.248 252 G HA3 0.161 4.123 3.960 0.003 0.000 0.248 252 G C 0.927 175.842 174.900 0.025 0.000 1.161 252 G CA -0.329 44.778 45.100 0.012 0.000 0.796 252 G HN 0.175 nan 8.290 nan 0.000 0.539 253 L N 0.153 121.401 121.223 0.043 0.000 2.627 253 L HA 0.108 4.451 4.340 0.003 0.000 0.232 253 L C 1.847 178.749 176.870 0.054 0.000 1.150 253 L CA -0.260 54.614 54.840 0.056 0.000 0.917 253 L CB -0.333 41.777 42.059 0.085 0.000 1.104 253 L HN 0.231 nan 8.230 nan 0.000 0.445 254 N N 0.838 119.563 118.700 0.041 0.000 2.061 254 N HA -0.200 4.543 4.740 0.003 0.000 0.193 254 N C 0.644 176.178 175.510 0.040 0.000 1.030 254 N CA 1.579 54.653 53.050 0.040 0.000 0.856 254 N CB -0.011 38.491 38.487 0.026 0.000 1.023 254 N HN 0.407 nan 8.380 nan 0.000 0.424 255 D N 0.108 120.528 120.400 0.033 0.000 2.336 255 D HA 0.062 4.704 4.640 0.003 0.000 0.229 255 D C 1.408 177.729 176.300 0.036 0.000 1.061 255 D CA 0.159 54.178 54.000 0.032 0.000 0.875 255 D CB 0.515 41.330 40.800 0.025 0.000 0.904 255 D HN 0.113 nan 8.370 nan 0.000 0.525 256 V N -0.594 119.344 119.914 0.040 0.000 3.449 256 V HA 0.141 4.263 4.120 0.003 0.000 0.208 256 V C 0.850 176.966 176.094 0.036 0.000 1.269 256 V CA -0.159 62.167 62.300 0.043 0.000 1.301 256 V CB 0.517 32.368 31.823 0.047 0.000 1.306 256 V HN -0.004 nan 8.190 nan 0.000 0.531 257 L N 1.784 123.032 121.223 0.042 0.000 2.325 257 L HA 0.175 4.517 4.340 0.003 0.000 0.284 257 L C 1.482 178.368 176.870 0.025 0.000 1.089 257 L CA 0.144 54.998 54.840 0.023 0.000 0.836 257 L CB 1.212 43.310 42.059 0.065 0.000 1.184 257 L HN 0.307 nan 8.230 nan 0.000 0.444 258 T N 2.821 117.357 114.554 -0.028 0.000 2.867 258 T HA -0.058 4.294 4.350 0.003 0.000 0.268 258 T C -0.326 174.465 174.700 0.151 0.000 1.057 258 T CA 1.292 63.410 62.100 0.030 0.000 1.136 258 T CB -0.119 68.746 68.868 -0.005 0.000 0.874 258 T HN 0.613 nan 8.240 nan 0.000 0.466 259 Y N -2.114 118.200 120.300 0.023 0.000 2.702 259 Y HA 0.654 5.207 4.550 0.004 0.000 0.336 259 Y C -1.538 174.380 175.900 0.030 0.000 1.203 259 Y CA -2.244 55.879 58.100 0.037 0.000 1.072 259 Y CB 0.748 39.211 38.460 0.005 0.000 1.327 259 Y HN -0.133 nan 8.280 nan 0.000 0.456 260 A N 1.635 124.617 122.820 0.270 0.000 2.287 260 A HA 0.545 4.867 4.320 0.003 0.000 0.317 260 A C -0.875 176.754 177.584 0.075 0.000 1.220 260 A CA -0.641 51.456 52.037 0.099 0.000 0.835 260 A CB 0.949 19.995 19.000 0.076 0.000 1.180 260 A HN 0.754 nan 8.150 nan 0.000 0.500 261 E N 3.161 123.362 120.200 0.001 0.000 2.130 261 E HA 0.231 4.583 4.350 0.003 0.000 0.284 261 E C -0.786 175.720 176.600 -0.157 0.000 1.018 261 E CA -0.462 55.924 56.400 -0.022 0.000 0.817 261 E CB 0.195 29.899 29.700 0.007 0.000 1.078 261 E HN 0.651 nan 8.360 nan 0.000 0.396 262 D N 5.483 125.788 120.400 -0.158 0.000 2.802 262 D HA -0.154 4.488 4.640 0.003 0.000 0.229 262 D C -1.727 174.385 176.300 -0.313 0.000 1.203 262 D CA 0.264 54.146 54.000 -0.197 0.000 0.712 262 D CB -0.311 40.402 40.800 -0.145 0.000 0.973 262 D HN 0.523 nan 8.370 nan 0.000 0.407 263 P HA -0.121 nan 4.420 nan 0.000 0.217 263 P C 0.808 177.951 177.300 -0.261 0.000 1.150 263 P CA 1.079 63.890 63.100 -0.482 0.000 0.832 263 P CB 0.136 31.536 31.700 -0.501 0.000 0.787 264 C N -1.600 117.595 119.300 -0.174 0.000 2.686 264 C HA 0.770 5.232 4.460 0.003 0.000 0.318 264 C C -0.334 174.642 174.990 -0.023 0.000 1.160 264 C CA -1.166 57.837 59.018 -0.025 0.000 1.396 264 C CB 0.112 27.890 27.740 0.063 0.000 1.924 264 C HN 0.020 nan 8.230 nan 0.000 0.471 265 I N 1.425 122.000 120.570 0.008 0.000 3.449 265 I HA 0.785 4.957 4.170 0.003 0.000 0.294 265 I C 1.175 177.319 176.117 0.045 0.000 1.163 265 I CA -0.059 61.252 61.300 0.018 0.000 1.010 265 I CB 1.256 39.264 38.000 0.014 0.000 1.307 265 I HN 1.084 nan 8.210 nan 0.000 0.518 266 G N 2.202 111.034 108.800 0.055 0.000 2.254 266 G HA2 0.372 4.334 3.960 0.003 0.000 0.253 266 G HA3 0.372 4.334 3.960 0.003 0.000 0.253 266 G C -0.585 174.361 174.900 0.078 0.000 1.246 266 G CA -0.097 45.048 45.100 0.076 0.000 0.946 266 G HN 0.663 nan 8.290 nan 0.000 0.474 267 E N 1.350 121.613 120.200 0.105 0.000 2.369 267 E HA 0.371 4.723 4.350 0.003 0.000 0.270 267 E C -0.034 176.670 176.600 0.174 0.000 0.909 267 E CA -1.127 55.336 56.400 0.105 0.000 0.775 267 E CB 1.107 30.854 29.700 0.078 0.000 1.270 267 E HN 0.309 nan 8.360 nan 0.000 0.445 268 N N 0.349 119.129 118.700 0.134 0.000 2.714 268 N HA -0.229 4.513 4.740 0.003 0.000 0.250 268 N C 0.719 176.299 175.510 0.117 0.000 1.117 268 N CA 1.797 54.939 53.050 0.153 0.000 0.719 268 N CB -1.234 37.382 38.487 0.214 0.000 1.081 268 N HN 1.050 nan 8.380 nan 0.000 0.557 269 G N -3.091 105.739 108.800 0.051 0.000 2.195 269 G HA2 -0.362 3.600 3.960 0.003 0.000 0.246 269 G HA3 -0.362 3.600 3.960 0.003 0.000 0.246 269 G C -0.117 174.704 174.900 -0.132 0.000 0.984 269 G CA 0.292 45.350 45.100 -0.071 0.000 0.633 269 G HN 0.461 nan 8.290 nan 0.000 0.525 270 Y N 2.155 122.462 120.300 0.012 0.000 2.308 270 Y HA 0.551 5.103 4.550 0.003 0.000 0.329 270 Y C 1.198 177.108 175.900 0.015 0.000 1.111 270 Y CA -0.099 58.009 58.100 0.013 0.000 1.179 270 Y CB 1.435 39.908 38.460 0.022 0.000 1.201 270 Y HN 0.350 nan 8.280 nan 0.000 0.483 271 S N 0.955 116.745 115.700 0.150 0.000 2.624 271 S HA 0.247 4.719 4.470 0.003 0.000 0.263 271 S C 1.481 176.144 174.600 0.105 0.000 1.287 271 S CA -0.309 57.949 58.200 0.096 0.000 0.990 271 S CB 1.144 64.375 63.200 0.052 0.000 0.950 271 S HN 0.948 nan 8.310 nan 0.000 0.561 272 G N 0.839 109.686 108.800 0.079 0.000 2.442 272 G HA2 -0.206 3.756 3.960 0.003 0.000 0.219 272 G HA3 -0.206 3.756 3.960 0.003 0.000 0.219 272 G C 1.547 176.489 174.900 0.071 0.000 1.141 272 G CA 0.592 45.731 45.100 0.066 0.000 0.763 272 G HN 0.793 nan 8.290 nan 0.000 0.554 273 R N 0.112 120.661 120.500 0.082 0.000 2.096 273 R HA -0.010 4.332 4.340 0.003 0.000 0.235 273 R C 2.561 178.921 176.300 0.100 0.000 1.127 273 R CA 1.470 57.626 56.100 0.095 0.000 0.968 273 R CB -0.192 30.176 30.300 0.114 0.000 0.861 273 R HN 0.465 nan 8.270 nan 0.000 0.440 274 E N 0.151 120.417 120.200 0.109 0.000 2.028 274 E HA -0.093 4.259 4.350 0.003 0.000 0.190 274 E C 0.798 177.448 176.600 0.083 0.000 0.984 274 E CA 0.474 56.949 56.400 0.124 0.000 0.800 274 E CB 0.071 29.898 29.700 0.212 0.000 0.758 274 E HN 0.080 nan 8.360 nan 0.000 0.448 278 E N -0.404 119.843 120.200 0.078 0.000 2.072 278 E HA -0.074 4.278 4.350 0.003 0.000 0.191 278 E C 1.637 178.282 176.600 0.075 0.000 0.985 278 E CA 1.494 57.920 56.400 0.043 0.000 0.801 278 E CB -0.211 29.483 29.700 -0.010 0.000 0.750 278 E HN 0.684 nan 8.360 nan 0.000 0.452 279 F N 1.881 121.838 119.950 0.012 0.000 2.126 279 F HA -0.187 4.342 4.527 0.003 0.000 0.299 279 F C 2.368 178.188 175.800 0.035 0.000 1.096 279 F CA 1.552 59.571 58.000 0.032 0.000 1.255 279 F CB 0.008 39.042 39.000 0.056 0.000 0.997 279 F HN -0.223 nan 8.300 nan 0.000 0.479 280 R N -0.030 120.462 120.500 -0.014 0.000 2.096 280 R HA -0.163 4.179 4.340 0.003 0.000 0.235 280 R C 2.416 178.617 176.300 -0.165 0.000 1.127 280 R CA 1.396 57.425 56.100 -0.118 0.000 0.968 280 R CB -0.247 30.113 30.300 0.100 0.000 0.861 280 R HN 0.198 nan 8.270 nan 0.000 0.440 281 R N 0.125 120.570 120.500 -0.092 0.000 2.090 281 R HA 0.020 4.362 4.340 0.003 0.000 0.228 281 R C 1.718 177.956 176.300 -0.104 0.000 1.110 281 R CA 1.461 57.519 56.100 -0.070 0.000 0.973 281 R CB 0.168 30.451 30.300 -0.029 0.000 0.869 281 R HN 0.162 nan 8.270 nan 0.000 0.440 282 R N -1.496 118.917 120.500 -0.145 0.000 2.334 282 R HA 0.113 4.455 4.340 0.003 0.000 0.212 282 R C 1.059 177.248 176.300 -0.184 0.000 0.897 282 R CA 1.154 57.177 56.100 -0.129 0.000 1.056 282 R CB 0.704 30.955 30.300 -0.082 0.000 1.046 282 R HN 0.313 nan 8.270 nan 0.000 0.513 283 T N -4.103 110.252 114.554 -0.331 0.000 2.971 283 T HA 0.149 4.501 4.350 0.003 0.000 0.252 283 T C 1.450 176.000 174.700 -0.250 0.000 1.022 283 T CA 0.480 62.370 62.100 -0.349 0.000 0.980 283 T CB 0.786 69.258 68.868 -0.660 0.000 1.044 283 T HN 0.219 nan 8.240 nan 0.000 0.501 284 G N 2.297 110.959 108.800 -0.229 0.000 2.296 284 G HA2 -0.194 3.768 3.960 0.003 0.000 0.282 284 G HA3 -0.194 3.768 3.960 0.003 0.000 0.282 284 G C 0.029 174.875 174.900 -0.091 0.000 1.014 284 G CA 0.369 45.393 45.100 -0.127 0.000 0.812 284 G HN 0.626 nan 8.290 nan 0.000 0.508 285 I N 0.680 121.164 120.570 -0.144 0.000 2.321 285 I HA 0.246 4.419 4.170 0.003 0.000 0.291 285 I C -1.894 174.312 176.117 0.148 0.000 0.998 285 I CA -2.570 58.745 61.300 0.026 0.000 1.227 285 I CB 1.175 39.249 38.000 0.124 0.000 1.368 285 I HN -0.166 nan 8.210 nan 0.000 0.466 286 P HA 0.001 nan 4.420 nan 0.000 0.263 286 P C -0.013 177.435 177.300 0.245 0.000 1.175 286 P CA 0.398 63.597 63.100 0.165 0.000 0.761 286 P CB 0.329 32.117 31.700 0.148 0.000 0.794 287 T N 0.115 114.778 114.554 0.183 0.000 2.897 287 T HA 0.820 5.172 4.350 0.003 0.000 0.278 287 T C -0.318 174.379 174.700 -0.006 0.000 0.981 287 T CA -0.850 61.345 62.100 0.158 0.000 0.973 287 T CB 1.578 70.537 68.868 0.152 0.000 1.092 287 T HN 0.445 nan 8.240 nan 0.000 0.543 288 A N 0.116 122.923 122.820 -0.022 0.000 2.574 288 A HA 0.759 5.081 4.320 0.003 0.000 0.297 288 A C -0.439 177.097 177.584 -0.081 0.000 1.062 288 A CA -0.789 51.167 52.037 -0.135 0.000 0.686 288 A CB 1.892 20.741 19.000 -0.251 0.000 1.285 288 A HN 0.966 nan 8.150 nan 0.000 0.403 289 T N 1.231 115.726 114.554 -0.099 0.000 2.900 289 T HA 0.628 4.980 4.350 0.003 0.000 0.295 289 T C -0.848 173.793 174.700 -0.097 0.000 1.044 289 T CA -0.573 61.480 62.100 -0.078 0.000 0.995 289 T CB 0.930 69.773 68.868 -0.041 0.000 1.072 289 T HN 1.084 nan 8.240 nan 0.000 0.473 293 A N 2.239 125.101 122.820 0.070 0.000 2.842 293 A HA 0.647 4.969 4.320 0.003 0.000 0.339 293 A C 0.751 178.466 177.584 0.217 0.000 1.177 293 A CA 0.334 52.444 52.037 0.121 0.000 0.797 293 A CB -0.290 18.771 19.000 0.101 0.000 1.094 293 A HN 0.468 nan 8.150 nan 0.000 0.474 294 T N -1.905 112.725 114.554 0.126 0.000 3.015 294 T HA 0.159 4.511 4.350 0.003 0.000 0.250 294 T C 0.557 175.021 174.700 -0.393 0.000 1.057 294 T CA 0.721 62.846 62.100 0.041 0.000 1.066 294 T CB -0.396 68.453 68.868 -0.031 0.000 0.959 294 T HN 0.670 nan 8.240 nan 0.000 0.488 295 N N -1.740 116.756 118.700 -0.339 0.000 2.831 295 N HA 0.428 5.170 4.740 0.003 0.000 0.276 295 N C -0.221 175.176 175.510 -0.189 0.000 1.416 295 N CA -1.209 51.455 53.050 -0.644 0.000 0.799 295 N CB 0.147 38.413 38.487 -0.368 0.000 1.554 295 N HN 0.032 nan 8.380 nan 0.000 0.541 296 W N -0.165 121.102 121.300 -0.054 0.000 2.355 296 W HA 0.084 4.746 4.660 0.002 0.000 0.309 296 W C 2.529 179.051 176.519 0.005 0.000 1.206 296 W CA 0.942 58.343 57.345 0.094 0.000 1.284 296 W CB -0.110 29.375 29.460 0.042 0.000 1.145 296 W HN 0.553 nan 8.180 nan 0.000 0.502 297 R N 0.961 121.556 120.500 0.159 0.000 2.133 297 R HA -0.191 4.151 4.340 0.003 0.000 0.245 297 R C 0.769 177.063 176.300 -0.011 0.000 1.137 297 R CA 1.683 57.796 56.100 0.021 0.000 0.947 297 R CB -0.506 29.797 30.300 0.005 0.000 0.865 297 R HN 0.220 nan 8.270 nan 0.000 0.437 301 H N 1.892 121.039 119.070 0.128 0.000 2.290 301 H HA -0.019 4.540 4.556 0.004 0.000 0.298 301 H C 2.402 177.794 175.328 0.107 0.000 1.087 301 H CA 2.251 58.362 56.048 0.104 0.000 1.291 301 H CB -1.046 28.768 29.762 0.087 0.000 1.369 301 H HN 0.677 nan 8.280 nan 0.000 0.492 302 A N 1.982 124.939 122.820 0.229 0.000 1.884 302 A HA -0.170 4.152 4.320 0.003 0.000 0.219 302 A C 1.865 179.540 177.584 0.151 0.000 1.197 302 A CA 1.102 53.237 52.037 0.164 0.000 0.637 302 A CB -1.074 18.004 19.000 0.131 0.000 0.827 302 A HN 0.253 nan 8.150 nan 0.000 0.450 306 Q N 0.884 120.740 119.800 0.093 0.000 2.449 306 Q HA -0.155 4.187 4.340 0.003 0.000 0.351 306 Q C 0.524 176.576 176.000 0.086 0.000 1.456 306 Q CA 0.986 56.839 55.803 0.083 0.000 0.951 306 Q CB -1.539 27.236 28.738 0.062 0.000 1.153 306 Q HN 0.486 nan 8.270 nan 0.000 0.341 307 S N -1.421 114.336 115.700 0.095 0.000 2.540 307 S HA 0.283 4.755 4.470 0.003 0.000 0.222 307 S C 0.515 175.168 174.600 0.089 0.000 1.008 307 S CA 0.473 58.733 58.200 0.099 0.000 0.939 307 S CB 1.088 64.348 63.200 0.098 0.000 0.865 307 S HN 0.430 nan 8.310 nan 0.000 0.499 308 V N -0.063 119.894 119.914 0.072 0.000 2.752 308 V HA 0.501 4.623 4.120 0.003 0.000 0.302 308 V C -0.984 175.127 176.094 0.027 0.000 1.133 308 V CA -0.963 61.361 62.300 0.040 0.000 0.919 308 V CB 1.706 33.534 31.823 0.008 0.000 1.026 308 V HN -0.071 nan 8.190 nan 0.000 0.429 309 D N 2.957 123.360 120.400 0.005 0.000 2.289 309 D HA 0.264 4.906 4.640 0.003 0.000 0.207 309 D C 0.294 176.547 176.300 -0.078 0.000 0.966 309 D CA 1.123 55.114 54.000 -0.015 0.000 0.868 309 D CB 0.325 41.119 40.800 -0.010 0.000 0.943 309 D HN 0.640 nan 8.370 nan 0.000 0.514 310 I N 0.691 121.172 120.570 -0.149 0.000 2.714 310 I HA 0.232 4.404 4.170 0.003 0.000 0.276 310 I C -2.639 173.338 176.117 -0.233 0.000 1.196 310 I CA -1.995 59.154 61.300 -0.252 0.000 1.068 310 I CB 1.915 39.609 38.000 -0.510 0.000 1.291 310 I HN -0.354 nan 8.210 nan 0.000 0.530 311 P HA 0.102 nan 4.420 nan 0.000 0.270 311 P C -0.722 176.426 177.300 -0.255 0.000 1.242 311 P CA -0.239 62.761 63.100 -0.167 0.000 0.768 311 P CB 0.352 31.968 31.700 -0.141 0.000 0.820 312 L N 3.754 124.828 121.223 -0.248 0.000 2.315 312 L HA 0.433 4.775 4.340 0.003 0.000 0.283 312 L C 0.817 177.544 176.870 -0.238 0.000 1.089 312 L CA -0.206 54.458 54.840 -0.294 0.000 0.833 312 L CB -0.224 41.719 42.059 -0.193 0.000 1.170 312 L HN 0.366 nan 8.230 nan 0.000 0.442 313 A N 2.926 125.580 122.820 -0.277 0.000 2.842 313 A HA 0.318 4.640 4.320 0.003 0.000 0.339 313 A C -0.242 177.422 177.584 0.132 0.000 1.177 313 A CA -0.677 51.144 52.037 -0.361 0.000 0.797 313 A CB -0.071 18.523 19.000 -0.677 0.000 1.094 313 A HN 0.594 nan 8.150 nan 0.000 0.474 314 D N 3.766 124.351 120.400 0.308 0.000 2.434 314 D HA 0.119 4.761 4.640 0.003 0.000 0.252 314 D C -1.037 175.612 176.300 0.582 0.000 1.185 314 D CA -1.558 52.722 54.000 0.465 0.000 0.886 314 D CB 1.241 42.379 40.800 0.564 0.000 1.148 314 D HN 0.242 nan 8.370 nan 0.000 0.483 315 P HA -0.187 nan 4.420 nan 0.000 0.218 315 P C 0.693 178.117 177.300 0.207 0.000 1.146 315 P CA 1.349 64.619 63.100 0.282 0.000 0.813 315 P CB 0.089 31.869 31.700 0.132 0.000 0.778 316 H N -2.026 117.270 119.070 0.376 0.000 2.421 316 H HA -0.024 4.534 4.556 0.004 0.000 0.298 316 H C 1.336 176.741 175.328 0.128 0.000 1.087 316 H CA 1.273 57.477 56.048 0.260 0.000 1.330 316 H CB -0.624 29.326 29.762 0.314 0.000 1.388 316 H HN 0.153 nan 8.280 nan 0.000 0.526 317 F N -2.989 117.159 119.950 0.330 0.000 2.731 317 F HA 0.126 4.654 4.527 0.003 0.000 0.298 317 F C 0.634 176.435 175.800 0.002 0.000 1.106 317 F CA -0.078 58.020 58.000 0.163 0.000 1.329 317 F CB 0.326 39.426 39.000 0.167 0.000 1.100 317 F HN 0.129 nan 8.300 nan 0.000 0.592 318 W N 0.470 121.920 121.300 0.250 0.000 2.870 318 W HA 0.258 4.921 4.660 0.005 0.000 0.358 318 W C 0.573 177.189 176.519 0.162 0.000 1.043 318 W CA 0.629 58.073 57.345 0.164 0.000 1.692 318 W CB -0.284 29.243 29.460 0.112 0.000 1.100 318 W HN -0.027 nan 8.180 nan 0.000 0.557 319 T N -2.223 112.505 114.554 0.291 0.000 0.541 319 T HA -0.317 4.035 4.350 0.003 0.000 0.774 319 T C 0.332 175.152 174.700 0.200 0.000 0.992 319 T CA 0.451 62.672 62.100 0.202 0.000 4.077 319 T CB -0.690 68.311 68.868 0.222 0.000 2.303 319 T HN -0.077 nan 8.240 nan 0.000 0.398 320 L N 1.629 122.924 121.223 0.121 0.000 2.023 320 L HA 0.088 4.431 4.340 0.003 0.000 0.205 320 L C 3.348 180.269 176.870 0.085 0.000 1.073 320 L CA 2.647 57.540 54.840 0.088 0.000 0.745 320 L CB -1.216 40.869 42.059 0.044 0.000 0.900 320 L HN 1.148 nan 8.230 nan 0.000 0.435 321 T N -3.358 111.253 114.554 0.094 0.000 2.821 321 T HA -0.085 4.268 4.350 0.003 0.000 0.267 321 T C 2.017 176.801 174.700 0.140 0.000 1.046 321 T CA 0.947 63.098 62.100 0.085 0.000 1.139 321 T CB -1.127 67.790 68.868 0.081 0.000 0.871 321 T HN 0.312 nan 8.240 nan 0.000 0.454 322 G N 1.802 110.747 108.800 0.241 0.000 2.511 322 G HA2 -0.032 3.930 3.960 0.003 0.000 0.216 322 G HA3 -0.032 3.930 3.960 0.003 0.000 0.216 322 G C 2.014 177.093 174.900 0.298 0.000 1.218 322 G CA 1.243 46.585 45.100 0.403 0.000 0.788 322 G HN 0.770 nan 8.290 nan 0.000 0.560 323 A N 0.481 123.436 122.820 0.225 0.000 1.997 323 A HA -0.099 4.223 4.320 0.003 0.000 0.221 323 A C 2.691 180.109 177.584 -0.277 0.000 1.172 323 A CA 2.585 54.614 52.037 -0.013 0.000 0.645 323 A CB -0.612 18.470 19.000 0.136 0.000 0.813 323 A HN 0.364 nan 8.150 nan 0.000 0.454 324 S N -1.154 114.444 115.700 -0.171 0.000 2.371 324 S HA -0.100 4.373 4.470 0.003 0.000 0.224 324 S C 2.019 176.494 174.600 -0.208 0.000 1.029 324 S CA 1.249 59.295 58.200 -0.257 0.000 0.978 324 S CB -0.258 62.865 63.200 -0.129 0.000 0.833 324 S HN 0.643 nan 8.310 nan 0.000 0.466 325 R N 0.949 121.427 120.500 -0.038 0.000 2.083 325 R HA -0.079 4.263 4.340 0.003 0.000 0.237 325 R C 2.146 178.476 176.300 0.051 0.000 1.137 325 R CA 1.405 57.542 56.100 0.061 0.000 0.951 325 R CB -0.672 29.784 30.300 0.260 0.000 0.851 325 R HN 0.232 nan 8.270 nan 0.000 0.434 326 V N 0.611 120.499 119.914 -0.043 0.000 2.255 326 V HA -0.290 3.832 4.120 0.003 0.000 0.247 326 V C 2.351 178.240 176.094 -0.343 0.000 1.051 326 V CA 2.066 64.187 62.300 -0.299 0.000 1.018 326 V CB -0.932 30.461 31.823 -0.717 0.000 0.641 326 V HN 0.548 nan 8.190 nan 0.000 0.445 327 A N -1.143 121.293 122.820 -0.640 0.000 1.986 327 A HA -0.325 3.997 4.320 0.003 0.000 0.220 327 A C 2.187 179.578 177.584 -0.321 0.000 1.171 327 A CA 2.225 53.825 52.037 -0.728 0.000 0.640 327 A CB -0.501 17.727 19.000 -1.287 0.000 0.811 327 A HN 0.661 nan 8.150 nan 0.000 0.451 328 Q N -1.558 118.084 119.800 -0.262 0.000 2.137 328 Q HA -0.036 4.306 4.340 0.003 0.000 0.198 328 Q C 2.043 177.946 176.000 -0.163 0.000 0.960 328 Q CA 1.084 56.785 55.803 -0.169 0.000 0.847 328 Q CB -0.168 28.485 28.738 -0.142 0.000 0.915 328 Q HN 0.591 nan 8.270 nan 0.000 0.448 329 L N 0.147 121.244 121.223 -0.209 0.000 2.023 329 L HA -0.146 4.196 4.340 0.003 0.000 0.205 329 L C 2.091 178.805 176.870 -0.260 0.000 1.073 329 L CA 1.670 56.291 54.840 -0.366 0.000 0.745 329 L CB -0.863 40.962 42.059 -0.391 0.000 0.900 329 L HN 0.264 nan 8.230 nan 0.000 0.435 330 C N 0.077 119.301 119.300 -0.127 0.000 2.385 330 C HA -0.205 4.257 4.460 0.003 0.000 0.275 330 C C 2.657 177.677 174.990 0.050 0.000 1.207 330 C CA 1.395 60.414 59.018 0.001 0.000 1.760 330 C CB -1.631 26.137 27.740 0.046 0.000 2.051 330 C HN 0.766 nan 8.230 nan 0.000 0.467 331 N N 0.673 119.383 118.700 0.018 0.000 2.188 331 N HA -0.127 4.615 4.740 0.003 0.000 0.184 331 N C 1.573 177.126 175.510 0.072 0.000 1.018 331 N CA 1.528 54.602 53.050 0.041 0.000 0.858 331 N CB -0.283 38.213 38.487 0.014 0.000 0.989 331 N HN 0.576 nan 8.380 nan 0.000 0.426 332 E N -1.709 118.529 120.200 0.062 0.000 2.208 332 E HA -0.062 4.290 4.350 0.003 0.000 0.193 332 E C 0.403 177.220 176.600 0.361 0.000 0.988 332 E CA 0.686 57.173 56.400 0.145 0.000 0.828 332 E CB -0.003 29.748 29.700 0.084 0.000 0.763 332 E HN 0.492 nan 8.360 nan 0.000 0.478 333 W N -0.462 120.849 121.300 0.018 0.000 3.239 333 W HA 0.368 5.029 4.660 0.001 0.000 0.348 333 W C 1.177 177.707 176.519 0.018 0.000 1.183 333 W CA 0.439 57.796 57.345 0.020 0.000 1.819 333 W CB 0.423 29.901 29.460 0.029 0.000 1.091 333 W HN 0.167 nan 8.180 nan 0.000 0.629 334 G N 0.021 108.948 108.800 0.212 0.000 2.199 334 G HA2 -0.295 3.667 3.960 0.003 0.000 0.254 334 G HA3 -0.295 3.667 3.960 0.003 0.000 0.254 334 G C 0.411 175.373 174.900 0.103 0.000 0.982 334 G CA 0.216 45.391 45.100 0.125 0.000 0.632 334 G HN 0.156 nan 8.290 nan 0.000 0.529 335 L N 0.301 121.598 121.223 0.123 0.000 2.482 335 L HA 0.642 4.984 4.340 0.003 0.000 0.242 335 L C 0.746 177.648 176.870 0.053 0.000 1.210 335 L CA -0.221 54.664 54.840 0.076 0.000 0.819 335 L CB 0.499 42.606 42.059 0.080 0.000 1.203 335 L HN 0.090 nan 8.230 nan 0.000 0.495 336 T N -1.012 113.551 114.554 0.014 0.000 2.824 336 T HA 0.255 4.607 4.350 0.003 0.000 0.282 336 T C -1.129 173.579 174.700 0.015 0.000 0.993 336 T CA -0.327 61.780 62.100 0.013 0.000 0.967 336 T CB 1.098 69.940 68.868 -0.043 0.000 0.960 336 T HN 0.455 nan 8.240 nan 0.000 0.441 337 W N 3.053 124.282 121.300 -0.119 0.000 2.316 337 W HA 0.639 5.301 4.660 0.003 0.000 0.321 337 W C 0.164 176.596 176.519 -0.145 0.000 1.203 337 W CA -0.093 57.160 57.345 -0.153 0.000 1.214 337 W CB 0.637 30.007 29.460 -0.149 0.000 1.169 337 W HN 0.807 nan 8.180 nan 0.000 0.561 338 G N 2.628 110.725 108.800 -1.171 0.000 2.949 338 G HA2 0.601 4.563 3.960 0.003 0.000 0.285 338 G HA3 0.601 4.563 3.960 0.003 0.000 0.285 338 G C -1.947 172.033 174.900 -1.533 0.000 1.395 338 G CA -0.750 43.601 45.100 -1.249 0.000 0.901 338 G HN 0.659 nan 8.290 nan 0.000 0.519 339 C N -0.496 118.249 119.300 -0.925 0.000 2.614 339 C HA 0.783 5.245 4.460 0.003 0.000 0.320 339 C C -0.293 174.540 174.990 -0.262 0.000 1.200 339 C CA -0.639 58.055 59.018 -0.540 0.000 1.700 339 C CB 1.273 28.746 27.740 -0.446 0.000 2.275 339 C HN 0.855 nan 8.230 nan 0.000 0.492 340 H N 1.421 120.383 119.070 -0.181 0.000 2.616 340 H HA 0.682 5.240 4.556 0.003 0.000 0.353 340 H C -0.907 174.422 175.328 0.003 0.000 1.170 340 H CA 0.042 56.037 56.048 -0.088 0.000 1.212 340 H CB 2.086 31.795 29.762 -0.089 0.000 1.653 340 H HN 0.647 nan 8.280 nan 0.000 0.537 341 S N 2.091 117.429 115.700 -0.604 0.000 2.588 341 S HA 0.432 4.904 4.470 0.003 0.000 0.275 341 S C -1.364 173.075 174.600 -0.268 0.000 1.130 341 S CA -0.731 57.348 58.200 -0.201 0.000 0.855 341 S CB 1.416 64.709 63.200 0.154 0.000 1.116 341 S HN 0.874 nan 8.310 nan 0.000 0.472 342 N N 0.765 119.299 118.700 -0.276 0.000 2.509 342 N HA 0.398 5.140 4.740 0.003 0.000 0.280 342 N C -1.592 173.418 175.510 -0.833 0.000 1.306 342 N CA -1.045 51.617 53.050 -0.648 0.000 0.782 342 N CB 0.810 39.172 38.487 -0.209 0.000 1.493 342 N HN 0.634 nan 8.380 nan 0.000 0.498 343 N N 0.483 118.603 118.700 -0.966 0.000 2.411 343 N HA 0.037 4.779 4.740 0.003 0.000 0.265 343 N C -1.135 174.005 175.510 -0.617 0.000 1.266 343 N CA 0.569 53.150 53.050 -0.781 0.000 0.889 343 N CB -0.042 37.879 38.487 -0.943 0.000 1.069 343 N HN 0.499 nan 8.380 nan 0.000 0.476 344 H N -0.272 118.568 119.070 -0.384 0.000 2.946 344 H HA 0.540 5.098 4.556 0.004 0.000 0.365 344 H C -1.185 174.252 175.328 0.183 0.000 1.197 344 H CA -1.042 54.986 56.048 -0.034 0.000 1.131 344 H CB 0.645 30.462 29.762 0.092 0.000 1.849 344 H HN 0.246 nan 8.280 nan 0.000 0.555 345 F N 0.223 120.505 119.950 0.553 0.000 2.364 345 F HA 0.130 4.659 4.527 0.003 0.000 0.316 345 F C 1.264 177.207 175.800 0.237 0.000 1.133 345 F CA -0.618 57.688 58.000 0.509 0.000 1.051 345 F CB 0.893 40.151 39.000 0.430 0.000 1.342 345 F HN 0.805 nan 8.300 nan 0.000 0.507 346 D N -0.168 120.406 120.400 0.291 0.000 2.371 346 D HA -0.105 4.537 4.640 0.003 0.000 0.221 346 D C 1.698 178.008 176.300 0.018 0.000 0.986 346 D CA 1.016 54.947 54.000 -0.114 0.000 0.899 346 D CB -0.516 40.270 40.800 -0.023 0.000 0.902 346 D HN 0.435 nan 8.370 nan 0.000 0.530 347 I N 0.493 121.155 120.570 0.154 0.000 2.233 347 I HA -0.213 3.959 4.170 0.003 0.000 0.243 347 I C 2.315 178.504 176.117 0.120 0.000 1.093 347 I CA 0.849 62.220 61.300 0.118 0.000 1.380 347 I CB -0.129 37.962 38.000 0.151 0.000 1.067 347 I HN -0.099 nan 8.210 nan 0.000 0.413 348 S N 0.682 116.525 115.700 0.238 0.000 2.399 348 S HA -0.128 4.344 4.470 0.003 0.000 0.231 348 S C 2.025 176.671 174.600 0.078 0.000 1.022 348 S CA 0.919 59.289 58.200 0.285 0.000 0.983 348 S CB -0.346 63.080 63.200 0.375 0.000 0.803 348 S HN 0.343 nan 8.310 nan 0.000 0.480 349 L N 0.972 122.175 121.223 -0.033 0.000 2.013 349 L HA -0.149 4.193 4.340 0.003 0.000 0.212 349 L C 1.471 177.981 176.870 -0.601 0.000 1.073 349 L CA 1.205 55.832 54.840 -0.354 0.000 0.753 349 L CB -0.848 40.949 42.059 -0.437 0.000 0.890 349 L HN 0.335 nan 8.230 nan 0.000 0.432 353 S N 0.769 116.211 115.700 -0.430 0.000 2.355 353 S HA -0.092 4.380 4.470 0.003 0.000 0.222 353 S C 1.653 176.191 174.600 -0.103 0.000 1.031 353 S CA 1.559 59.597 58.200 -0.270 0.000 0.993 353 S CB -0.676 62.277 63.200 -0.412 0.000 0.859 353 S HN 0.542 nan 8.310 nan 0.000 0.453 354 H N 0.471 119.498 119.070 -0.071 0.000 2.321 354 H HA -0.011 4.547 4.556 0.003 0.000 0.300 354 H C 2.334 177.668 175.328 0.011 0.000 1.087 354 H CA 1.590 57.622 56.048 -0.027 0.000 1.319 354 H CB -0.510 29.228 29.762 -0.039 0.000 1.379 354 H HN 0.195 nan 8.280 nan 0.000 0.501 355 V N 0.493 120.507 119.914 0.166 0.000 2.332 355 V HA -0.218 3.904 4.120 0.003 0.000 0.248 355 V C 2.687 178.831 176.094 0.082 0.000 1.055 355 V CA 1.933 64.295 62.300 0.103 0.000 1.038 355 V CB -0.988 30.926 31.823 0.152 0.000 0.651 355 V HN 0.550 nan 8.190 nan 0.000 0.450 356 G N -1.034 107.916 108.800 0.249 0.000 2.572 356 G HA2 0.013 3.975 3.960 0.003 0.000 0.216 356 G HA3 0.013 3.975 3.960 0.003 0.000 0.216 356 G C 1.524 176.524 174.900 0.166 0.000 1.133 356 G CA 0.732 46.042 45.100 0.351 0.000 0.791 356 G HN 0.614 nan 8.290 nan 0.000 0.538 357 A N 0.235 123.096 122.820 0.068 0.000 2.169 357 A HA 0.621 4.943 4.320 0.003 0.000 0.212 357 A C 2.376 179.959 177.584 -0.002 0.000 1.153 357 A CA 1.478 53.521 52.037 0.010 0.000 0.756 357 A CB -0.078 18.883 19.000 -0.065 0.000 0.813 357 A HN 0.505 nan 8.150 nan 0.000 0.471 358 A N -0.379 122.431 122.820 -0.017 0.000 2.035 358 A HA 0.619 4.941 4.320 0.003 0.000 0.208 358 A C 1.444 178.973 177.584 -0.091 0.000 1.206 358 A CA 0.653 52.662 52.037 -0.047 0.000 0.773 358 A CB -0.750 18.220 19.000 -0.050 0.000 0.878 358 A HN 1.089 nan 8.150 nan 0.000 0.469 359 A N 2.282 125.013 122.820 -0.149 0.000 2.572 359 A HA 0.392 4.715 4.320 0.003 0.000 0.256 359 A C -2.083 175.457 177.584 -0.074 0.000 1.041 359 A CA -0.377 51.534 52.037 -0.210 0.000 0.790 359 A CB -0.611 18.243 19.000 -0.243 0.000 0.947 359 A HN 0.361 nan 8.150 nan 0.000 0.518 360 P HA 0.467 nan 4.420 nan 0.000 0.274 360 P C 1.029 178.331 177.300 0.004 0.000 1.246 360 P CA 1.088 64.168 63.100 -0.032 0.000 0.795 360 P CB 0.853 32.528 31.700 -0.042 0.000 1.006 361 G N 1.924 110.734 108.800 0.016 0.000 2.552 361 G HA2 -0.241 3.721 3.960 0.003 0.000 0.267 361 G HA3 -0.241 3.721 3.960 0.003 0.000 0.267 361 G C -0.472 174.454 174.900 0.044 0.000 1.174 361 G CA 0.135 45.254 45.100 0.031 0.000 0.955 361 G HN 0.636 nan 8.290 nan 0.000 0.546 362 N N 2.271 121.004 118.700 0.057 0.000 2.733 362 N HA 0.471 5.213 4.740 0.003 0.000 0.271 362 N C -2.682 172.872 175.510 0.073 0.000 1.720 362 N CA -0.741 52.343 53.050 0.057 0.000 0.803 362 N CB 1.909 40.422 38.487 0.043 0.000 1.208 362 N HN 0.566 nan 8.380 nan 0.000 0.498 363 P HA 0.031 nan 4.420 nan 0.000 0.270 363 P C 0.218 177.549 177.300 0.051 0.000 1.223 363 P CA -0.004 63.185 63.100 0.150 0.000 0.785 363 P CB 1.006 32.909 31.700 0.338 0.000 0.923 364 T N -0.231 114.302 114.554 -0.035 0.000 2.824 364 T HA 0.468 4.820 4.350 0.003 0.000 0.277 364 T C 0.030 174.674 174.700 -0.093 0.000 0.975 364 T CA -0.399 61.661 62.100 -0.066 0.000 0.966 364 T CB -0.015 68.784 68.868 -0.115 0.000 1.054 364 T HN 0.518 nan 8.240 nan 0.000 0.533 365 A N 3.230 126.010 122.820 -0.067 0.000 2.545 365 A HA 0.341 4.663 4.320 0.003 0.000 0.253 365 A C 0.338 177.824 177.584 -0.164 0.000 1.074 365 A CA 0.012 51.995 52.037 -0.089 0.000 0.760 365 A CB -0.704 18.235 19.000 -0.101 0.000 1.005 365 A HN 0.791 nan 8.150 nan 0.000 0.506 366 L N 2.877 124.004 121.223 -0.160 0.000 2.380 366 L HA 0.133 4.475 4.340 0.003 0.000 0.273 366 L C -0.124 176.572 176.870 -0.291 0.000 1.138 366 L CA -0.689 53.995 54.840 -0.261 0.000 0.832 366 L CB 0.377 42.323 42.059 -0.188 0.000 1.124 366 L HN 0.609 nan 8.230 nan 0.000 0.454 367 D N 1.493 121.679 120.400 -0.356 0.000 2.455 367 D HA 0.181 4.823 4.640 0.003 0.000 0.241 367 D C 0.148 176.292 176.300 -0.260 0.000 1.138 367 D CA 0.572 54.373 54.000 -0.332 0.000 0.877 367 D CB 1.064 41.690 40.800 -0.290 0.000 1.187 367 D HN 0.433 nan 8.370 nan 0.000 0.451 368 T N 0.972 115.510 114.554 -0.026 0.000 2.923 368 T HA 0.256 4.608 4.350 0.003 0.000 0.311 368 T C -0.181 174.767 174.700 0.414 0.000 1.183 368 T CA -0.599 61.652 62.100 0.251 0.000 1.020 368 T CB 0.739 69.811 68.868 0.339 0.000 1.165 368 T HN 0.320 nan 8.240 nan 0.000 0.482 369 H N 2.162 121.506 119.070 0.457 0.000 2.551 369 H HA 0.278 4.836 4.556 0.003 0.000 0.271 369 H C 1.361 176.822 175.328 0.221 0.000 0.984 369 H CA -0.065 56.179 56.048 0.327 0.000 1.164 369 H CB 0.238 30.044 29.762 0.075 0.000 1.437 369 H HN 0.590 nan 8.280 nan 0.000 0.550 370 W N 1.785 123.157 121.300 0.119 0.000 2.338 370 W HA -0.211 4.451 4.660 0.004 0.000 0.304 370 W C 1.626 178.140 176.519 -0.008 0.000 1.212 370 W CA 1.625 58.981 57.345 0.017 0.000 1.264 370 W CB -0.044 29.536 29.460 0.200 0.000 1.142 370 W HN 0.356 nan 8.180 nan 0.000 0.512 371 I N -2.018 118.427 120.570 -0.210 0.000 2.623 371 I HA -0.258 3.914 4.170 0.003 0.000 0.261 371 I C 1.617 177.644 176.117 -0.150 0.000 1.204 371 I CA 1.700 62.702 61.300 -0.498 0.000 1.444 371 I CB -1.033 36.507 38.000 -0.768 0.000 1.094 371 I HN -0.052 nan 8.210 nan 0.000 0.451 372 W N 0.362 121.670 121.300 0.012 0.000 2.812 372 W HA 0.134 4.796 4.660 0.003 0.000 0.263 372 W C 2.230 178.669 176.519 -0.134 0.000 1.284 372 W CA -0.143 57.194 57.345 -0.014 0.000 1.430 372 W CB 0.071 29.461 29.460 -0.116 0.000 1.088 372 W HN 0.108 nan 8.180 nan 0.000 0.623 373 Q N -0.135 119.570 119.800 -0.158 0.000 2.316 373 Q HA 0.055 4.397 4.340 0.003 0.000 0.235 373 Q C 0.801 176.391 176.000 -0.684 0.000 0.863 373 Q CA 0.268 55.871 55.803 -0.333 0.000 0.939 373 Q CB 0.172 28.708 28.738 -0.338 0.000 1.108 373 Q HN -0.062 nan 8.270 nan 0.000 0.522 374 E N 0.213 119.838 120.200 -0.958 0.000 2.392 374 E HA 0.188 4.540 4.350 0.003 0.000 0.264 374 E C 0.275 176.811 176.600 -0.107 0.000 1.024 374 E CA 0.913 56.795 56.400 -0.863 0.000 0.903 374 E CB 0.337 29.621 29.700 -0.695 0.000 0.963 374 E HN 0.453 nan 8.360 nan 0.000 0.432 375 G N 4.054 112.840 108.800 -0.024 0.000 2.147 375 G HA2 -0.274 3.688 3.960 0.003 0.000 0.244 375 G HA3 -0.274 3.688 3.960 0.003 0.000 0.244 375 G C 0.327 175.203 174.900 -0.040 0.000 1.005 375 G CA 0.620 45.774 45.100 0.089 0.000 0.713 375 G HN 0.657 nan 8.290 nan 0.000 0.515 376 D N -1.254 119.071 120.400 -0.125 0.000 3.168 376 D HA 0.505 5.148 4.640 0.003 0.000 0.219 376 D C 0.426 176.779 176.300 0.088 0.000 1.310 376 D CA -0.320 53.690 54.000 0.017 0.000 1.348 376 D CB 0.086 40.933 40.800 0.078 0.000 0.925 376 D HN 0.075 nan 8.370 nan 0.000 0.185 377 F N 0.151 120.083 119.950 -0.030 0.000 2.399 377 F HA 0.523 5.053 4.527 0.004 0.000 0.328 377 F C -0.873 174.928 175.800 0.001 0.000 1.084 377 F CA -0.446 57.619 58.000 0.108 0.000 1.053 377 F CB 0.866 40.033 39.000 0.280 0.000 1.209 377 F HN 0.086 nan 8.300 nan 0.000 0.502 378 Y N 3.962 124.087 120.300 -0.290 0.000 2.553 378 Y HA 0.430 4.982 4.550 0.003 0.000 0.347 378 Y C 0.200 175.851 175.900 -0.414 0.000 1.019 378 Y CA -0.797 57.253 58.100 -0.083 0.000 1.032 378 Y CB 1.837 40.304 38.460 0.012 0.000 1.284 378 Y HN 0.397 nan 8.280 nan 0.000 0.466 379 L N 0.604 121.826 121.223 -0.002 0.000 2.609 379 L HA 0.166 4.508 4.340 0.003 0.000 0.230 379 L C 0.423 177.278 176.870 -0.026 0.000 1.087 379 L CA 0.298 55.067 54.840 -0.119 0.000 0.874 379 L CB 0.511 42.488 42.059 -0.137 0.000 1.114 379 L HN 0.718 nan 8.230 nan 0.000 0.488 380 T N -3.586 111.002 114.554 0.055 0.000 2.824 380 T HA 0.260 4.612 4.350 0.003 0.000 0.280 380 T C 0.619 175.315 174.700 -0.006 0.000 0.995 380 T CA -0.757 61.358 62.100 0.025 0.000 1.009 380 T CB 1.884 70.773 68.868 0.034 0.000 0.955 380 T HN -0.022 nan 8.240 nan 0.000 0.452 381 K N 1.733 122.115 120.400 -0.030 0.000 2.515 381 K HA -0.015 4.307 4.320 0.003 0.000 0.196 381 K C 0.508 177.069 176.600 -0.065 0.000 1.038 381 K CA 0.565 56.820 56.287 -0.053 0.000 0.967 381 K CB -0.137 32.341 32.500 -0.036 0.000 0.780 381 K HN 0.748 nan 8.250 nan 0.000 0.483 382 N N -0.118 118.554 118.700 -0.047 0.000 2.628 382 N HA 0.109 4.851 4.740 0.003 0.000 0.299 382 N C -2.951 172.544 175.510 -0.024 0.000 1.834 382 N CA -1.434 51.592 53.050 -0.041 0.000 0.871 382 N CB -0.008 38.465 38.487 -0.024 0.000 1.377 382 N HN -0.132 nan 8.380 nan 0.000 0.493 383 P HA 0.056 nan 4.420 nan 0.000 0.267 383 P C 0.371 177.692 177.300 0.036 0.000 1.200 383 P CA -0.095 63.031 63.100 0.043 0.000 0.772 383 P CB 1.342 33.151 31.700 0.182 0.000 0.855 384 L N 1.755 122.980 121.223 0.002 0.000 2.464 384 L HA 0.254 4.596 4.340 0.003 0.000 0.264 384 L C 1.277 178.200 176.870 0.088 0.000 1.199 384 L CA -0.087 54.755 54.840 0.003 0.000 0.818 384 L CB -0.114 41.904 42.059 -0.068 0.000 1.102 384 L HN 0.474 nan 8.230 nan 0.000 0.473 385 E N 1.157 121.421 120.200 0.106 0.000 2.317 385 E HA 0.528 4.880 4.350 0.003 0.000 0.270 385 E C -1.247 175.449 176.600 0.160 0.000 0.885 385 E CA -0.844 55.676 56.400 0.200 0.000 0.760 385 E CB 2.253 32.068 29.700 0.193 0.000 1.227 385 E HN 0.364 nan 8.360 nan 0.000 0.434 386 I N 2.125 122.834 120.570 0.231 0.000 2.337 386 I HA 0.217 4.389 4.170 0.003 0.000 0.291 386 I C -0.099 176.057 176.117 0.065 0.000 1.046 386 I CA -0.178 61.204 61.300 0.136 0.000 1.324 386 I CB 0.246 38.315 38.000 0.115 0.000 1.409 386 I HN 0.257 nan 8.210 nan 0.000 0.494 387 K N 5.909 126.308 120.400 -0.002 0.000 2.507 387 K HA 0.253 4.575 4.320 0.003 0.000 0.251 387 K C -0.973 175.584 176.600 -0.072 0.000 0.943 387 K CA -0.726 55.532 56.287 -0.048 0.000 0.794 387 K CB 1.829 34.318 32.500 -0.020 0.000 1.188 387 K HN 0.581 nan 8.250 nan 0.000 0.428 388 D N 1.515 121.843 120.400 -0.120 0.000 2.907 388 D HA -0.162 4.480 4.640 0.003 0.000 0.226 388 D C 0.680 176.916 176.300 -0.107 0.000 1.141 388 D CA 1.422 55.361 54.000 -0.102 0.000 0.779 388 D CB -1.462 39.308 40.800 -0.049 0.000 1.095 388 D HN 1.095 nan 8.370 nan 0.000 0.430 389 G N -0.390 108.284 108.800 -0.210 0.000 2.155 389 G HA2 -0.366 3.596 3.960 0.003 0.000 0.257 389 G HA3 -0.366 3.596 3.960 0.003 0.000 0.257 389 G C 0.150 175.067 174.900 0.028 0.000 0.983 389 G CA 1.046 46.083 45.100 -0.105 0.000 0.676 389 G HN 0.562 nan 8.290 nan 0.000 0.528 390 K N -0.647 119.753 120.400 -0.000 0.000 2.426 390 K HA 0.723 5.045 4.320 0.003 0.000 0.251 390 K C -0.370 176.254 176.600 0.041 0.000 0.941 390 K CA -1.002 55.307 56.287 0.037 0.000 0.808 390 K CB 2.172 34.683 32.500 0.019 0.000 1.265 390 K HN 0.123 nan 8.250 nan 0.000 0.432 391 I N 2.494 123.096 120.570 0.053 0.000 2.354 391 I HA 0.207 4.379 4.170 0.003 0.000 0.286 391 I C -0.385 175.724 176.117 -0.014 0.000 1.007 391 I CA -0.962 60.354 61.300 0.027 0.000 1.167 391 I CB 1.246 39.257 38.000 0.018 0.000 1.320 391 I HN 0.372 nan 8.210 nan 0.000 0.458 392 K N 7.869 128.258 120.400 -0.018 0.000 2.297 392 K HA 0.430 4.753 4.320 0.003 0.000 0.286 392 K C -0.823 175.738 176.600 -0.065 0.000 1.053 392 K CA -0.075 56.191 56.287 -0.036 0.000 0.940 392 K CB 0.534 33.022 32.500 -0.020 0.000 1.019 392 K HN 0.524 nan 8.250 nan 0.000 0.475 393 L N 3.913 125.072 121.223 -0.107 0.000 2.452 393 L HA 0.205 4.547 4.340 0.003 0.000 0.267 393 L C 0.827 177.653 176.870 -0.073 0.000 1.188 393 L CA -0.743 54.008 54.840 -0.148 0.000 0.821 393 L CB 0.350 42.240 42.059 -0.281 0.000 1.102 393 L HN 0.868 nan 8.230 nan 0.000 0.470 394 N N -0.201 118.475 118.700 -0.040 0.000 2.366 394 N HA 0.049 4.791 4.740 0.003 0.000 0.277 394 N C 0.020 175.529 175.510 -0.002 0.000 1.275 394 N CA -0.490 52.552 53.050 -0.013 0.000 0.964 394 N CB 0.387 38.874 38.487 -0.001 0.000 1.167 394 N HN 0.417 nan 8.380 nan 0.000 0.568 395 D N -1.460 118.940 120.400 0.000 0.000 2.348 395 D HA 0.026 4.668 4.640 0.003 0.000 0.211 395 D C -0.190 176.114 176.300 0.007 0.000 0.998 395 D CA 0.481 54.481 54.000 0.001 0.000 0.873 395 D CB 0.029 40.826 40.800 -0.005 0.000 0.925 395 D HN 0.432 nan 8.370 nan 0.000 0.524 396 K N 2.166 122.573 120.400 0.011 0.000 2.355 396 K HA 0.140 4.462 4.320 0.003 0.000 0.270 396 K C -2.223 174.380 176.600 0.005 0.000 1.003 396 K CA -1.222 55.065 56.287 -0.000 0.000 0.957 396 K CB 0.333 32.830 32.500 -0.006 0.000 0.939 396 K HN 0.035 nan 8.250 nan 0.000 0.482 397 P HA 0.005 nan 4.420 nan 0.000 0.272 397 P C 0.548 177.810 177.300 -0.063 0.000 1.240 397 P CA 0.207 63.285 63.100 -0.037 0.000 0.791 397 P CB 0.550 32.212 31.700 -0.063 0.000 0.978 398 G N 0.370 109.120 108.800 -0.082 0.000 2.525 398 G HA2 -0.287 3.676 3.960 0.003 0.000 0.248 398 G HA3 -0.287 3.676 3.960 0.003 0.000 0.248 398 G C 0.700 175.443 174.900 -0.261 0.000 1.238 398 G CA 0.074 45.096 45.100 -0.131 0.000 0.926 398 G HN 0.474 nan 8.290 nan 0.000 0.574 399 L N 1.918 122.987 121.223 -0.257 0.000 2.465 399 L HA 0.289 4.632 4.340 0.003 0.000 0.224 399 L C 2.470 179.243 176.870 -0.161 0.000 1.145 399 L CA 1.470 56.095 54.840 -0.358 0.000 0.834 399 L CB -0.518 41.424 42.059 -0.195 0.000 0.944 399 L HN 2.157 nan 8.230 nan 0.000 0.451 400 G N 0.476 109.232 108.800 -0.074 0.000 2.143 400 G HA2 -0.283 3.679 3.960 0.003 0.000 0.249 400 G HA3 -0.283 3.679 3.960 0.003 0.000 0.249 400 G C 0.193 175.091 174.900 -0.004 0.000 0.981 400 G CA -0.172 44.932 45.100 0.007 0.000 0.665 400 G HN 0.281 nan 8.290 nan 0.000 0.528 401 I N 0.836 121.392 120.570 -0.023 0.000 2.365 401 I HA 0.284 4.457 4.170 0.003 0.000 0.291 401 I C 0.424 176.532 176.117 -0.016 0.000 1.004 401 I CA -0.278 61.013 61.300 -0.015 0.000 1.311 401 I CB 1.289 39.280 38.000 -0.015 0.000 1.401 401 I HN 0.049 nan 8.210 nan 0.000 0.491 402 E N 6.268 126.461 120.200 -0.012 0.000 2.028 402 E HA 0.209 4.561 4.350 0.003 0.000 0.266 402 E C -0.828 175.766 176.600 -0.010 0.000 0.962 402 E CA -0.868 55.525 56.400 -0.011 0.000 0.784 402 E CB 1.347 31.038 29.700 -0.014 0.000 1.114 402 E HN 0.334 nan 8.360 nan 0.000 0.414 403 L N 3.757 124.975 121.223 -0.008 0.000 2.456 403 L HA 0.114 4.456 4.340 0.003 0.000 0.272 403 L C 0.152 177.013 176.870 -0.015 0.000 1.189 403 L CA 0.352 55.187 54.840 -0.010 0.000 0.846 403 L CB 0.423 42.479 42.059 -0.006 0.000 1.111 403 L HN 0.383 nan 8.230 nan 0.000 0.475 407 N N 1.577 120.329 118.700 0.087 0.000 2.137 407 N HA -0.103 4.640 4.740 0.003 0.000 0.190 407 N C 1.961 177.612 175.510 0.236 0.000 1.017 407 N CA 1.250 54.408 53.050 0.181 0.000 0.859 407 N CB -0.141 38.224 38.487 -0.203 0.000 1.002 407 N HN 0.104 nan 8.380 nan 0.000 0.428 408 V N 0.536 120.495 119.914 0.074 0.000 2.453 408 V HA -0.098 4.024 4.120 0.003 0.000 0.247 408 V C 2.088 178.230 176.094 0.080 0.000 1.048 408 V CA 1.098 63.420 62.300 0.037 0.000 1.049 408 V CB -0.490 31.320 31.823 -0.021 0.000 0.672 408 V HN 0.268 nan 8.190 nan 0.000 0.457 409 L N -0.635 120.638 121.223 0.083 0.000 2.291 409 L HA -0.109 4.233 4.340 0.003 0.000 0.214 409 L C 2.515 179.464 176.870 0.131 0.000 1.120 409 L CA 1.338 56.242 54.840 0.108 0.000 0.799 409 L CB -0.479 41.624 42.059 0.073 0.000 0.925 409 L HN 0.293 nan 8.230 nan 0.000 0.446 410 K N 0.163 120.640 120.400 0.128 0.000 2.007 410 K HA -0.038 4.284 4.320 0.003 0.000 0.206 410 K C 2.261 178.869 176.600 0.014 0.000 1.047 410 K CA 1.178 57.513 56.287 0.080 0.000 0.937 410 K CB -0.220 32.357 32.500 0.129 0.000 0.718 410 K HN 0.213 nan 8.250 nan 0.000 0.438 411 A N 1.125 123.977 122.820 0.054 0.000 2.024 411 A HA -0.229 4.093 4.320 0.003 0.000 0.220 411 A C 1.888 179.501 177.584 0.049 0.000 1.164 411 A CA 1.819 53.852 52.037 -0.008 0.000 0.643 411 A CB -0.735 18.297 19.000 0.053 0.000 0.806 411 A HN 0.390 nan 8.150 nan 0.000 0.451 412 H N -0.083 118.976 119.070 -0.018 0.000 2.357 412 H HA -0.034 4.524 4.556 0.003 0.000 0.301 412 H C 1.867 177.195 175.328 -0.000 0.000 1.082 412 H CA 1.778 57.815 56.048 -0.020 0.000 1.342 412 H CB 0.024 29.765 29.762 -0.035 0.000 1.389 412 H HN 0.380 nan 8.280 nan 0.000 0.511 413 E N 0.169 120.284 120.200 -0.143 0.000 2.106 413 E HA -0.122 4.230 4.350 0.003 0.000 0.192 413 E C 2.331 178.811 176.600 -0.200 0.000 0.984 413 E CA 0.743 57.017 56.400 -0.211 0.000 0.806 413 E CB -0.448 29.190 29.700 -0.103 0.000 0.750 413 E HN 0.397 nan 8.360 nan 0.000 0.458 414 L N 0.704 121.821 121.223 -0.177 0.000 2.046 414 L HA -0.177 4.166 4.340 0.003 0.000 0.208 414 L C 2.310 179.005 176.870 -0.292 0.000 1.077 414 L CA 2.082 56.767 54.840 -0.258 0.000 0.747 414 L CB -0.894 40.999 42.059 -0.277 0.000 0.896 414 L HN 0.177 nan 8.230 nan 0.000 0.432 415 H N -0.459 118.445 119.070 -0.275 0.000 2.357 415 H HA -0.134 4.424 4.556 0.003 0.000 0.301 415 H C 2.137 177.319 175.328 -0.244 0.000 1.082 415 H CA 1.949 57.858 56.048 -0.232 0.000 1.342 415 H CB 0.117 29.820 29.762 -0.098 0.000 1.389 415 H HN 0.320 nan 8.280 nan 0.000 0.511 416 K N 0.106 120.419 120.400 -0.145 0.000 2.211 416 K HA -0.113 4.209 4.320 0.003 0.000 0.204 416 K C 1.965 178.450 176.600 -0.191 0.000 1.047 416 K CA 1.085 57.263 56.287 -0.181 0.000 0.935 416 K CB 0.165 32.495 32.500 -0.284 0.000 0.728 416 K HN 0.215 nan 8.250 nan 0.000 0.452 417 K N 0.365 120.625 120.400 -0.234 0.000 2.155 417 K HA -0.016 4.306 4.320 0.003 0.000 0.203 417 K C 0.543 176.997 176.600 -0.243 0.000 1.052 417 K CA 0.418 56.570 56.287 -0.225 0.000 0.948 417 K CB -0.189 32.161 32.500 -0.249 0.000 0.728 417 K HN 0.018 nan 8.250 nan 0.000 0.448 418 L N 1.734 122.763 121.223 -0.325 0.000 2.483 418 L HA 0.024 4.366 4.340 0.003 0.000 0.276 418 L C -1.386 175.354 176.870 -0.216 0.000 1.213 418 L CA -0.922 53.736 54.840 -0.302 0.000 0.843 418 L CB -0.170 41.644 42.059 -0.410 0.000 1.107 418 L HN -0.029 nan 8.230 nan 0.000 0.487 419 P HA -0.023 nan 4.420 nan 0.000 0.226 419 P C -0.640 176.598 177.300 -0.105 0.000 1.153 419 P CA 0.711 63.748 63.100 -0.105 0.000 0.777 419 P CB 0.266 31.922 31.700 -0.072 0.000 0.794 420 N N -2.452 116.163 118.700 -0.142 0.000 3.134 420 N HA 0.251 4.993 4.740 0.003 0.000 0.235 420 N C 0.149 175.551 175.510 -0.180 0.000 1.092 420 N CA -0.350 52.628 53.050 -0.120 0.000 1.038 420 N CB -0.069 38.376 38.487 -0.071 0.000 1.684 420 N HN -0.172 nan 8.380 nan 0.000 0.551 421 G N 0.611 109.308 108.800 -0.172 0.000 3.141 421 G HA2 0.437 4.399 3.960 0.003 0.000 0.218 421 G HA3 0.437 4.399 3.960 0.003 0.000 0.218 421 G C 0.330 175.222 174.900 -0.014 0.000 1.170 421 G CA 0.298 45.288 45.100 -0.184 0.000 0.769 421 G HN 0.808 nan 8.290 nan 0.000 0.546 422 A N 0.545 123.354 122.820 -0.019 0.000 2.425 422 A HA 0.565 4.887 4.320 0.003 0.000 0.249 422 A C 0.658 178.235 177.584 -0.013 0.000 1.084 422 A CA -0.567 51.469 52.037 -0.002 0.000 0.781 422 A CB 0.325 19.319 19.000 -0.010 0.000 1.019 422 A HN 0.386 nan 8.150 nan 0.000 0.490 423 R N 1.715 122.212 120.500 -0.005 0.000 2.389 423 R HA 0.206 4.548 4.340 0.003 0.000 0.295 423 R C -1.002 175.285 176.300 -0.022 0.000 1.075 423 R CA -0.028 56.057 56.100 -0.024 0.000 1.005 423 R CB 0.233 30.514 30.300 -0.033 0.000 0.987 423 R HN 0.721 nan 8.270 nan 0.000 0.452 424 N N 3.005 121.693 118.700 -0.021 0.000 2.653 424 N HA 0.110 4.852 4.740 0.003 0.000 0.261 424 N C -1.216 174.311 175.510 0.029 0.000 1.216 424 N CA -0.453 52.602 53.050 0.008 0.000 0.784 424 N CB 1.365 39.864 38.487 0.019 0.000 1.327 424 N HN 0.556 nan 8.380 nan 0.000 0.539 425 D N 1.164 121.587 120.400 0.038 0.000 2.363 425 D HA 0.102 4.744 4.640 0.003 0.000 0.220 425 D C 1.563 177.925 176.300 0.104 0.000 0.994 425 D CA 0.481 54.518 54.000 0.061 0.000 0.890 425 D CB 0.344 41.190 40.800 0.076 0.000 0.906 425 D HN 0.623 nan 8.370 nan 0.000 0.530 426 A N 0.169 123.101 122.820 0.186 0.000 1.968 426 A HA -0.037 4.285 4.320 0.003 0.000 0.217 426 A C 2.169 179.870 177.584 0.195 0.000 1.169 426 A CA 0.414 52.635 52.037 0.306 0.000 0.638 426 A CB -0.406 18.829 19.000 0.393 0.000 0.812 426 A HN 0.183 nan 8.150 nan 0.000 0.446 427 I N -0.040 120.610 120.570 0.132 0.000 2.226 427 I HA -0.100 4.072 4.170 0.003 0.000 0.245 427 I C -1.287 174.916 176.117 0.144 0.000 1.100 427 I CA 0.383 61.746 61.300 0.104 0.000 1.374 427 I CB -1.042 37.004 38.000 0.078 0.000 1.057 427 I HN 0.225 nan 8.210 nan 0.000 0.413 431 F N -0.685 119.277 119.950 0.019 0.000 2.569 431 F HA 0.158 4.687 4.527 0.003 0.000 0.295 431 F C 1.731 177.413 175.800 -0.198 0.000 1.115 431 F CA 0.684 58.628 58.000 -0.093 0.000 1.450 431 F CB 0.188 39.098 39.000 -0.150 0.000 1.107 431 F HN 0.027 nan 8.300 nan 0.000 0.563 432 Y N -1.987 118.323 120.300 0.017 0.000 2.266 432 Y HA 0.098 4.650 4.550 0.004 0.000 0.294 432 Y C -0.112 175.542 175.900 -0.410 0.000 1.127 432 Y CA 0.531 58.503 58.100 -0.214 0.000 1.140 432 Y CB -0.050 38.268 38.460 -0.237 0.000 1.071 432 Y HN -0.213 nan 8.280 nan 0.000 0.525 433 Y N 0.291 120.740 120.300 0.249 0.000 2.349 433 Y HA 0.397 4.949 4.550 0.003 0.000 0.324 433 Y C -2.502 173.512 175.900 0.191 0.000 1.005 433 Y CA -3.666 54.575 58.100 0.234 0.000 1.240 433 Y CB 0.811 39.487 38.460 0.360 0.000 1.117 433 Y HN -0.142 nan 8.280 nan 0.000 0.463 434 P HA 0.005 nan 4.420 nan 0.000 0.260 434 P C 0.902 178.309 177.300 0.178 0.000 1.172 434 P CA 1.682 64.859 63.100 0.129 0.000 0.760 434 P CB 0.519 32.265 31.700 0.077 0.000 0.773 435 G N 2.169 111.058 108.800 0.148 0.000 2.148 435 G HA2 -0.261 3.701 3.960 0.003 0.000 0.254 435 G HA3 -0.261 3.701 3.960 0.003 0.000 0.254 435 G C -0.083 174.925 174.900 0.179 0.000 0.981 435 G CA -0.400 44.778 45.100 0.131 0.000 0.670 435 G HN 0.559 nan 8.290 nan 0.000 0.528 436 W N 2.222 123.575 121.300 0.089 0.000 2.712 436 W HA 0.465 5.127 4.660 0.003 0.000 0.345 436 W C 0.832 177.395 176.519 0.073 0.000 1.424 436 W CA 0.354 57.753 57.345 0.090 0.000 1.375 436 W CB 0.273 29.834 29.460 0.169 0.000 1.483 436 W HN 0.207 nan 8.180 nan 0.000 0.561 437 K N 5.705 125.846 120.400 -0.432 0.000 2.098 437 K HA 0.254 4.576 4.320 0.003 0.000 0.261 437 K C -0.556 175.481 176.600 -0.939 0.000 0.987 437 K CA -1.007 55.029 56.287 -0.419 0.000 0.916 437 K CB 0.567 32.911 32.500 -0.260 0.000 1.039 437 K HN 0.312 nan 8.250 nan 0.000 0.455 438 F N 2.871 122.446 119.950 -0.624 0.000 2.495 438 F HA 0.146 4.675 4.527 0.003 0.000 0.365 438 F C -0.340 175.246 175.800 -0.358 0.000 1.090 438 F CA -0.124 57.566 58.000 -0.517 0.000 1.235 438 F CB 0.665 39.597 39.000 -0.114 0.000 1.119 438 F HN 0.421 nan 8.300 nan 0.000 0.562 439 D N 6.298 126.035 120.400 -1.104 0.000 2.505 439 D HA 0.163 4.805 4.640 0.003 0.000 0.250 439 D C 0.894 176.563 176.300 -1.051 0.000 1.164 439 D CA -0.603 52.854 54.000 -0.905 0.000 0.870 439 D CB 1.009 41.499 40.800 -0.517 0.000 1.160 439 D HN 0.707 nan 8.370 nan 0.000 0.549 440 R N 3.147 123.014 120.500 -1.055 0.000 2.293 440 R HA -0.058 4.285 4.340 0.003 0.000 0.219 440 R C 0.107 176.276 176.300 -0.219 0.000 1.091 440 R CA 0.778 56.542 56.100 -0.560 0.000 1.004 440 R CB 0.032 30.234 30.300 -0.163 0.000 0.865 440 R HN 0.181 nan 8.270 nan 0.000 0.469 441 K N 0.316 120.586 120.400 -0.218 0.000 2.402 441 K HA 0.191 4.513 4.320 0.003 0.000 0.203 441 K C 0.119 176.695 176.600 -0.039 0.000 1.077 441 K CA -0.108 56.130 56.287 -0.082 0.000 1.051 441 K CB 0.996 33.453 32.500 -0.072 0.000 0.907 441 K HN 0.067 nan 8.250 nan 0.000 0.554 442 R N 1.712 122.157 120.500 -0.092 0.000 2.532 442 R HA 0.288 4.630 4.340 0.003 0.000 0.297 442 R C -2.770 173.531 176.300 0.002 0.000 0.984 442 R CA -1.871 54.205 56.100 -0.040 0.000 0.884 442 R CB 1.785 32.025 30.300 -0.099 0.000 1.182 442 R HN -0.204 nan 8.270 nan 0.000 0.442 443 P HA -0.082 nan 4.420 nan 0.000 0.269 443 P C -0.585 176.802 177.300 0.146 0.000 1.205 443 P CA 0.201 63.371 63.100 0.116 0.000 0.780 443 P CB 0.559 32.341 31.700 0.137 0.000 0.858 447 R N 2.257 122.577 120.500 -0.301 0.000 2.771 447 R HA 0.546 4.889 4.340 0.003 0.000 0.274 447 R C -0.343 175.854 176.300 -0.171 0.000 0.987 447 R CA -0.778 55.099 56.100 -0.371 0.000 0.908 447 R CB 2.181 32.036 30.300 -0.741 0.000 1.213 447 R HN 0.788 nan 8.270 nan 0.000 0.468 448 E N 1.195 121.337 120.200 -0.095 0.000 2.502 448 E HA 0.206 4.558 4.350 0.003 0.000 0.261 448 E C 0.574 177.220 176.600 0.077 0.000 0.974 448 E CA 0.490 56.887 56.400 -0.005 0.000 0.936 448 E CB 0.039 29.732 29.700 -0.012 0.000 0.926 448 E HN 0.714 nan 8.360 nan 0.000 0.459 449 G N 0.000 108.866 108.800 0.110 0.000 5.446 449 G HA2 0.000 3.962 3.960 0.003 0.000 0.244 449 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 449 G CA 0.000 45.202 45.100 0.169 0.000 0.502 449 G HN 0.000 nan 8.290 nan 0.000 0.925