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 3ejx_1_A DATA FIRST_RESID 25 DATA SEQUENCE GVLHFVKYHG LGNDFILVDN RDSSEPKITQ EQAAKLCDRN FGVGADGVIF DATA SEQUENCE AMPGVNGTDY AMRIFNSDGS EPEMCGNGVR CFARFIAELE NLQGKHSFTI DATA SEQUENCE HTGAGLIVPE IQDDGQVKVD MGTPILKAQD VPTKLSGNKG EAVVEAELVV DATA SEQUENCE DGVSWNVTCV SMGNPHCITF GKKGGPNLKV DDLNLPEIGP KFEHHEMFPA DATA SEQUENCE RTNTEFVEVL SRSHLKMRVW ERGAGATLAC GTGACALVVA AVLEGRADRK DATA SEQUENCE CTVDLPGGPL EIEWKQEDNH IYMTGPAEAV FYGSALL 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 25 G HA2 0.000 nan 3.960 nan 0.000 0.244 25 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 25 G C 0.000 174.911 174.900 0.019 0.000 0.946 25 G CA 0.000 45.119 45.100 0.031 0.000 0.502 26 V N -0.398 119.516 119.914 -0.001 0.000 2.888 26 V HA 0.805 4.927 4.120 0.002 0.000 0.309 26 V C -1.738 174.284 176.094 -0.121 0.000 1.114 26 V CA -0.812 61.447 62.300 -0.068 0.000 0.940 26 V CB 1.813 33.561 31.823 -0.125 0.000 1.021 26 V HN 1.212 nan 8.190 nan 0.000 0.426 27 L N 6.405 127.569 121.223 -0.098 0.000 2.325 27 L HA 0.663 5.004 4.340 0.002 0.000 0.281 27 L C -0.597 176.274 176.870 0.003 0.000 1.004 27 L CA 0.048 54.885 54.840 -0.005 0.000 0.823 27 L CB 1.353 43.474 42.059 0.103 0.000 1.236 27 L HN 0.738 nan 8.230 nan 0.000 0.415 28 H N 5.946 125.153 119.070 0.228 0.000 2.502 28 H HA 0.565 5.123 4.556 0.003 0.000 0.327 28 H C -0.769 174.704 175.328 0.242 0.000 1.099 28 H CA 0.099 56.248 56.048 0.168 0.000 1.323 28 H CB 1.086 30.901 29.762 0.088 0.000 1.450 28 H HN 0.646 nan 8.280 nan 0.000 0.502 29 F N -0.646 119.407 119.950 0.171 0.000 2.779 29 F HA 0.598 5.129 4.527 0.007 0.000 0.316 29 F C -1.819 174.015 175.800 0.056 0.000 1.164 29 F CA -1.119 56.920 58.000 0.065 0.000 0.924 29 F CB 0.702 39.681 39.000 -0.034 0.000 1.348 29 F HN 0.127 nan 8.300 nan 0.000 0.467 30 V N 1.620 121.579 119.914 0.074 0.000 2.588 30 V HA 0.499 4.621 4.120 0.002 0.000 0.304 30 V C -0.754 175.314 176.094 -0.044 0.000 1.042 30 V CA -0.834 61.434 62.300 -0.054 0.000 0.877 30 V CB 1.653 33.526 31.823 0.084 0.000 0.996 30 V HN 0.783 nan 8.190 nan 0.000 0.425 31 K N 3.439 123.626 120.400 -0.355 0.000 2.201 31 K HA 0.583 4.904 4.320 0.002 0.000 0.278 31 K C -1.586 174.822 176.600 -0.320 0.000 1.027 31 K CA 0.030 56.085 56.287 -0.386 0.000 0.909 31 K CB 0.561 32.432 32.500 -1.049 0.000 1.062 31 K HN 0.533 nan 8.250 nan 0.000 0.465 32 Y N 1.615 121.849 120.300 -0.109 0.000 2.634 32 Y HA 0.419 4.971 4.550 0.003 0.000 0.340 32 Y C -0.499 175.449 175.900 0.081 0.000 1.058 32 Y CA -0.560 57.519 58.100 -0.036 0.000 1.081 32 Y CB 1.876 40.303 38.460 -0.056 0.000 1.295 32 Y HN 0.805 nan 8.280 nan 0.000 0.487 33 H N -1.632 117.574 119.070 0.227 0.000 2.996 33 H HA 0.723 5.280 4.556 0.002 0.000 0.368 33 H C -1.149 174.287 175.328 0.180 0.000 1.185 33 H CA -1.396 54.743 56.048 0.151 0.000 1.160 33 H CB 1.604 31.393 29.762 0.045 0.000 1.820 33 H HN 0.813 nan 8.280 nan 0.000 0.547 34 G N 2.773 111.726 108.800 0.255 0.000 2.744 34 G HA2 0.491 4.452 3.960 0.002 0.000 0.309 34 G HA3 0.491 4.452 3.960 0.002 0.000 0.309 34 G C -0.094 174.955 174.900 0.248 0.000 1.328 34 G CA -0.961 44.244 45.100 0.175 0.000 1.034 34 G HN 0.950 nan 8.290 nan 0.000 0.518 35 L N 1.041 122.435 121.223 0.285 0.000 3.843 35 L HA -0.307 4.035 4.340 0.002 0.000 0.411 35 L C 1.798 178.775 176.870 0.178 0.000 1.205 35 L CA 0.817 55.790 54.840 0.222 0.000 0.945 35 L CB -1.114 41.022 42.059 0.129 0.000 1.929 35 L HN 1.380 nan 8.230 nan 0.000 0.934 36 G N -0.689 108.265 108.800 0.256 0.000 2.199 36 G HA2 -0.353 3.608 3.960 0.002 0.000 0.254 36 G HA3 -0.353 3.608 3.960 0.002 0.000 0.254 36 G C 0.164 175.043 174.900 -0.036 0.000 0.982 36 G CA 0.380 45.456 45.100 -0.041 0.000 0.632 36 G HN 0.622 nan 8.290 nan 0.000 0.529 37 N N 1.859 120.577 118.700 0.031 0.000 2.415 37 N HA 0.349 5.091 4.740 0.002 0.000 0.250 37 N C -0.588 174.751 175.510 -0.286 0.000 1.127 37 N CA 0.076 53.060 53.050 -0.110 0.000 0.945 37 N CB 0.266 38.807 38.487 0.090 0.000 1.196 37 N HN 0.479 nan 8.380 nan 0.000 0.499 38 D N 2.985 123.078 120.400 -0.512 0.000 2.181 38 D HA 0.300 4.942 4.640 0.002 0.000 0.248 38 D C -0.679 175.090 176.300 -0.885 0.000 1.020 38 D CA -0.165 53.580 54.000 -0.425 0.000 0.891 38 D CB 0.998 41.701 40.800 -0.161 0.000 1.187 38 D HN 0.225 nan 8.370 nan 0.000 0.443 39 F N -0.516 119.432 119.950 -0.003 0.000 2.626 39 F HA 0.434 4.962 4.527 0.002 0.000 0.311 39 F C -0.005 175.722 175.800 -0.121 0.000 1.088 39 F CA -1.196 56.758 58.000 -0.076 0.000 0.949 39 F CB 1.872 40.814 39.000 -0.095 0.000 1.322 39 F HN 0.115 nan 8.300 nan 0.000 0.461 40 I N 3.273 123.842 120.570 -0.003 0.000 2.297 40 I HA 0.270 4.441 4.170 0.002 0.000 0.291 40 I C -1.090 174.905 176.117 -0.204 0.000 1.033 40 I CA -0.429 60.776 61.300 -0.159 0.000 1.253 40 I CB 0.840 38.618 38.000 -0.370 0.000 1.396 40 I HN 0.252 nan 8.210 nan 0.000 0.476 41 L N 8.098 129.180 121.223 -0.234 0.000 2.295 41 L HA 0.537 4.879 4.340 0.002 0.000 0.285 41 L C -0.202 176.390 176.870 -0.463 0.000 1.035 41 L CA -0.376 54.122 54.840 -0.570 0.000 0.806 41 L CB 1.746 43.130 42.059 -1.125 0.000 1.214 41 L HN 0.382 nan 8.230 nan 0.000 0.426 42 V N 0.570 120.292 119.914 -0.320 0.000 2.656 42 V HA 0.553 4.675 4.120 0.002 0.000 0.307 42 V C -0.818 175.422 176.094 0.243 0.000 1.051 42 V CA -0.732 61.583 62.300 0.024 0.000 0.893 42 V CB 1.985 33.810 31.823 0.003 0.000 0.999 42 V HN 0.714 nan 8.190 nan 0.000 0.426 43 D N 4.219 124.820 120.400 0.336 0.000 2.374 43 D HA 0.193 4.834 4.640 0.002 0.000 0.240 43 D C 0.144 176.527 176.300 0.138 0.000 1.229 43 D CA 0.462 54.563 54.000 0.168 0.000 0.895 43 D CB 0.309 41.125 40.800 0.027 0.000 1.046 43 D HN 0.734 nan 8.370 nan 0.000 0.498 44 N N 3.497 122.283 118.700 0.143 0.000 2.338 44 N HA 0.093 4.834 4.740 0.002 0.000 0.251 44 N C 0.754 176.325 175.510 0.101 0.000 1.199 44 N CA -0.126 53.015 53.050 0.152 0.000 0.879 44 N CB 0.265 38.893 38.487 0.236 0.000 1.159 44 N HN 0.353 nan 8.380 nan 0.000 0.514 45 R N -0.294 120.247 120.500 0.069 0.000 2.285 45 R HA -0.004 4.338 4.340 0.002 0.000 0.213 45 R C 0.221 176.556 176.300 0.059 0.000 1.068 45 R CA 0.688 56.835 56.100 0.078 0.000 1.004 45 R CB 0.257 30.593 30.300 0.060 0.000 0.873 45 R HN 0.101 nan 8.270 nan 0.000 0.467 46 D N -0.478 119.950 120.400 0.047 0.000 2.349 46 D HA 0.046 4.687 4.640 0.002 0.000 0.215 46 D C -0.015 176.304 176.300 0.031 0.000 1.016 46 D CA 0.601 54.621 54.000 0.034 0.000 0.870 46 D CB 0.569 41.387 40.800 0.031 0.000 0.917 46 D HN -0.029 nan 8.370 nan 0.000 0.524 47 S N -1.459 114.263 115.700 0.036 0.000 2.543 47 S HA 0.215 4.687 4.470 0.002 0.000 0.274 47 S C 0.437 175.046 174.600 0.016 0.000 1.149 47 S CA -0.433 57.780 58.200 0.022 0.000 0.866 47 S CB 1.199 64.410 63.200 0.017 0.000 1.111 47 S HN -0.067 nan 8.310 nan 0.000 0.457 48 S N 1.465 117.168 115.700 0.005 0.000 2.603 48 S HA 0.182 4.654 4.470 0.002 0.000 0.220 48 S C 0.361 174.943 174.600 -0.030 0.000 0.967 48 S CA 0.049 58.247 58.200 -0.003 0.000 0.920 48 S CB -0.303 62.895 63.200 -0.004 0.000 0.773 48 S HN 0.689 nan 8.310 nan 0.000 0.529 49 E N 2.481 122.659 120.200 -0.037 0.000 2.109 49 E HA 0.365 4.717 4.350 0.002 0.000 0.278 49 E C -2.831 173.694 176.600 -0.125 0.000 0.954 49 E CA -2.932 53.432 56.400 -0.060 0.000 0.779 49 E CB 0.906 30.591 29.700 -0.026 0.000 1.093 49 E HN 0.136 nan 8.360 nan 0.000 0.401 50 P HA -0.049 nan 4.420 nan 0.000 0.265 50 P C -0.059 177.112 177.300 -0.215 0.000 1.187 50 P CA 0.234 62.992 63.100 -0.570 0.000 0.766 50 P CB 0.626 31.721 31.700 -1.008 0.000 0.820 51 K N 2.134 122.506 120.400 -0.048 0.000 2.209 51 K HA -0.053 4.268 4.320 0.002 0.000 0.204 51 K C 1.126 177.813 176.600 0.145 0.000 1.048 51 K CA 1.049 57.401 56.287 0.110 0.000 0.940 51 K CB -0.362 32.262 32.500 0.206 0.000 0.729 51 K HN 0.540 nan 8.250 nan 0.000 0.451 52 I N -2.881 117.819 120.570 0.216 0.000 3.108 52 I HA 0.305 4.477 4.170 0.002 0.000 0.312 52 I C 0.051 176.331 176.117 0.271 0.000 1.095 52 I CA -1.222 60.220 61.300 0.237 0.000 1.000 52 I CB 1.956 40.130 38.000 0.290 0.000 1.229 52 I HN -0.191 nan 8.210 nan 0.000 0.454 53 T N -0.563 114.105 114.554 0.189 0.000 2.847 53 T HA 0.302 4.654 4.350 0.002 0.000 0.279 53 T C 0.673 175.408 174.700 0.058 0.000 0.984 53 T CA -0.319 61.846 62.100 0.109 0.000 0.988 53 T CB 1.463 70.345 68.868 0.023 0.000 1.040 53 T HN 0.789 nan 8.240 nan 0.000 0.528 54 Q N -0.053 119.577 119.800 -0.283 0.000 2.124 54 Q HA -0.130 4.211 4.340 0.002 0.000 0.202 54 Q C 2.146 178.030 176.000 -0.192 0.000 0.977 54 Q CA 1.605 57.060 55.803 -0.579 0.000 0.850 54 Q CB -0.149 28.155 28.738 -0.723 0.000 0.901 54 Q HN 0.734 nan 8.270 nan 0.000 0.429 55 E N 0.794 120.927 120.200 -0.112 0.000 2.077 55 E HA -0.181 4.170 4.350 0.002 0.000 0.193 55 E C 1.868 178.465 176.600 -0.004 0.000 0.989 55 E CA 1.122 57.491 56.400 -0.051 0.000 0.800 55 E CB -0.025 29.651 29.700 -0.040 0.000 0.746 55 E HN 0.338 nan 8.360 nan 0.000 0.452 56 Q N -0.186 119.631 119.800 0.030 0.000 2.119 56 Q HA -0.045 4.297 4.340 0.002 0.000 0.201 56 Q C 2.191 178.240 176.000 0.082 0.000 0.972 56 Q CA 1.250 57.088 55.803 0.060 0.000 0.847 56 Q CB -0.169 28.622 28.738 0.088 0.000 0.903 56 Q HN 0.304 nan 8.270 nan 0.000 0.433 57 A N 1.213 124.118 122.820 0.142 0.000 1.902 57 A HA -0.147 4.175 4.320 0.002 0.000 0.217 57 A C 2.317 179.952 177.584 0.085 0.000 1.181 57 A CA 1.602 53.746 52.037 0.178 0.000 0.623 57 A CB -0.840 18.414 19.000 0.423 0.000 0.818 57 A HN 0.399 nan 8.150 nan 0.000 0.443 58 A N -0.266 122.585 122.820 0.050 0.000 1.908 58 A HA -0.177 4.144 4.320 0.002 0.000 0.218 58 A C 2.113 179.711 177.584 0.024 0.000 1.181 58 A CA 1.877 53.929 52.037 0.025 0.000 0.627 58 A CB -0.367 18.634 19.000 0.001 0.000 0.818 58 A HN 0.382 nan 8.150 nan 0.000 0.445 59 K N -0.219 120.194 120.400 0.022 0.000 2.057 59 K HA -0.020 4.302 4.320 0.002 0.000 0.207 59 K C 1.889 178.506 176.600 0.029 0.000 1.049 59 K CA 1.165 57.467 56.287 0.025 0.000 0.931 59 K CB -0.696 31.814 32.500 0.017 0.000 0.714 59 K HN 0.552 nan 8.250 nan 0.000 0.440 60 L N 0.350 121.579 121.223 0.011 0.000 2.201 60 L HA -0.173 4.168 4.340 0.002 0.000 0.212 60 L C 2.392 179.237 176.870 -0.042 0.000 1.105 60 L CA 0.679 55.502 54.840 -0.029 0.000 0.775 60 L CB -0.351 41.661 42.059 -0.079 0.000 0.913 60 L HN 0.135 nan 8.230 nan 0.000 0.440 61 C N -0.749 118.538 119.300 -0.021 0.000 2.500 61 C HA -0.041 4.421 4.460 0.002 0.000 0.273 61 C C 1.252 176.237 174.990 -0.009 0.000 1.428 61 C CA -0.758 58.242 59.018 -0.030 0.000 1.766 61 C CB -1.063 26.667 27.740 -0.017 0.000 1.817 61 C HN 0.379 nan 8.230 nan 0.000 0.543 62 D N 0.821 121.237 120.400 0.028 0.000 2.450 62 D HA -0.007 4.635 4.640 0.002 0.000 0.247 62 D C 0.981 177.299 176.300 0.030 0.000 1.162 62 D CA 0.223 54.261 54.000 0.064 0.000 0.879 62 D CB 0.557 41.454 40.800 0.161 0.000 1.163 62 D HN 0.415 nan 8.370 nan 0.000 0.472 63 R N 2.891 123.389 120.500 -0.003 0.000 2.189 63 R HA -0.028 4.314 4.340 0.002 0.000 0.218 63 R C 1.326 177.574 176.300 -0.087 0.000 1.074 63 R CA 0.661 56.737 56.100 -0.040 0.000 0.991 63 R CB 0.223 30.494 30.300 -0.049 0.000 0.883 63 R HN 0.495 nan 8.270 nan 0.000 0.457 64 N N -0.463 118.144 118.700 -0.154 0.000 2.454 64 N HA 0.029 4.771 4.740 0.002 0.000 0.177 64 N C 1.106 176.369 175.510 -0.412 0.000 1.049 64 N CA 0.843 53.681 53.050 -0.352 0.000 0.887 64 N CB 0.218 38.353 38.487 -0.587 0.000 1.095 64 N HN 0.136 nan 8.380 nan 0.000 0.446 65 F N 0.695 120.639 119.950 -0.011 0.000 2.746 65 F HA 0.336 4.864 4.527 0.002 0.000 0.297 65 F C 1.735 177.530 175.800 -0.008 0.000 1.113 65 F CA -0.278 57.717 58.000 -0.008 0.000 1.367 65 F CB 0.516 39.513 39.000 -0.007 0.000 1.111 65 F HN -0.068 nan 8.300 nan 0.000 0.590 66 G N -0.512 108.364 108.800 0.126 0.000 3.212 66 G HA2 0.358 4.320 3.960 0.002 0.000 0.188 66 G HA3 0.358 4.320 3.960 0.002 0.000 0.188 66 G C 0.550 175.469 174.900 0.031 0.000 1.254 66 G CA -0.134 45.008 45.100 0.070 0.000 0.957 66 G HN -0.207 nan 8.290 nan 0.000 0.596 67 V N 0.532 120.445 119.914 -0.000 0.000 2.407 67 V HA 0.348 4.469 4.120 0.002 0.000 0.245 67 V C 1.470 177.584 176.094 0.033 0.000 1.041 67 V CA 1.738 64.050 62.300 0.021 0.000 1.040 67 V CB -0.919 30.820 31.823 -0.140 0.000 0.671 67 V HN 1.911 nan 8.190 nan 0.000 0.455 68 G N -0.305 108.484 108.800 -0.018 0.000 3.421 68 G HA2 0.476 4.438 3.960 0.002 0.000 0.686 68 G HA3 0.476 4.438 3.960 0.002 0.000 0.686 68 G C -0.599 174.271 174.900 -0.050 0.000 1.056 68 G CA -0.249 44.838 45.100 -0.023 0.000 0.891 68 G HN 1.410 nan 8.290 nan 0.000 0.514 69 A N 1.837 124.603 122.820 -0.090 0.000 2.544 69 A HA 0.776 5.097 4.320 0.002 0.000 0.291 69 A C 0.254 177.727 177.584 -0.185 0.000 1.055 69 A CA 0.358 52.300 52.037 -0.158 0.000 0.651 69 A CB 0.534 19.439 19.000 -0.157 0.000 1.296 69 A HN 0.494 nan 8.150 nan 0.000 0.431 70 D N -0.139 120.063 120.400 -0.331 0.000 2.348 70 D HA 0.385 5.026 4.640 0.002 0.000 0.211 70 D C 0.772 177.010 176.300 -0.104 0.000 0.998 70 D CA 1.952 55.783 54.000 -0.282 0.000 0.873 70 D CB 0.822 41.359 40.800 -0.439 0.000 0.925 70 D HN 1.111 nan 8.370 nan 0.000 0.524 71 G N -0.887 107.895 108.800 -0.031 0.000 2.368 71 G HA2 0.383 4.344 3.960 0.002 0.000 0.293 71 G HA3 0.383 4.344 3.960 0.002 0.000 0.293 71 G C -1.794 173.221 174.900 0.192 0.000 1.467 71 G CA -0.608 44.620 45.100 0.212 0.000 0.804 71 G HN -0.087 nan 8.290 nan 0.000 0.535 72 V N 0.800 120.755 119.914 0.069 0.000 2.495 72 V HA 0.618 4.739 4.120 0.002 0.000 0.298 72 V C -0.127 175.730 176.094 -0.395 0.000 1.031 72 V CA -0.564 61.613 62.300 -0.205 0.000 0.871 72 V CB 1.416 33.073 31.823 -0.277 0.000 0.988 72 V HN 0.609 nan 8.190 nan 0.000 0.432 73 I N 4.705 124.975 120.570 -0.501 0.000 2.433 73 I HA 0.515 4.686 4.170 0.002 0.000 0.292 73 I C -1.143 174.645 176.117 -0.548 0.000 1.001 73 I CA -0.317 60.726 61.300 -0.429 0.000 1.119 73 I CB 1.835 39.650 38.000 -0.309 0.000 1.289 73 I HN 0.430 nan 8.210 nan 0.000 0.438 74 F N 4.297 124.187 119.950 -0.101 0.000 2.436 74 F HA 0.611 5.140 4.527 0.002 0.000 0.340 74 F C 0.530 176.380 175.800 0.085 0.000 1.113 74 F CA -0.772 57.199 58.000 -0.049 0.000 1.022 74 F CB 1.618 40.558 39.000 -0.100 0.000 1.128 74 F HN 0.390 nan 8.300 nan 0.000 0.466 75 A N 6.268 129.182 122.820 0.156 0.000 2.279 75 A HA 0.749 5.070 4.320 0.002 0.000 0.306 75 A C -0.251 177.437 177.584 0.174 0.000 1.300 75 A CA -0.541 51.508 52.037 0.020 0.000 0.925 75 A CB -0.021 18.672 19.000 -0.512 0.000 1.152 75 A HN 0.770 nan 8.150 nan 0.000 0.544 76 M N 3.073 122.853 119.600 0.300 0.000 2.821 76 M HA 0.498 4.979 4.480 0.002 0.000 0.304 76 M C -2.567 173.887 176.300 0.258 0.000 1.233 76 M CA -2.376 53.058 55.300 0.223 0.000 0.851 76 M CB 1.312 34.011 32.600 0.165 0.000 1.723 76 M HN 0.284 nan 8.290 nan 0.000 0.493 77 P HA 0.076 nan 4.420 nan 0.000 0.269 77 P C -0.000 177.349 177.300 0.082 0.000 1.209 77 P CA 0.085 63.248 63.100 0.104 0.000 0.776 77 P CB 0.069 31.797 31.700 0.046 0.000 0.876 78 G N 1.015 109.819 108.800 0.008 0.000 2.690 78 G HA2 0.353 4.314 3.960 0.002 0.000 0.239 78 G HA3 0.353 4.314 3.960 0.002 0.000 0.239 78 G C -0.730 174.154 174.900 -0.026 0.000 1.233 78 G CA -0.220 44.875 45.100 -0.008 0.000 0.847 78 G HN 0.396 nan 8.290 nan 0.000 0.588 79 V N 1.838 121.723 119.914 -0.048 0.000 2.638 79 V HA 0.309 4.430 4.120 0.002 0.000 0.306 79 V C -0.043 175.971 176.094 -0.133 0.000 1.052 79 V CA -0.965 61.241 62.300 -0.158 0.000 0.885 79 V CB 1.725 33.289 31.823 -0.432 0.000 0.999 79 V HN 0.914 nan 8.190 nan 0.000 0.424 80 N N 3.719 122.352 118.700 -0.113 0.000 2.716 80 N HA -0.232 4.509 4.740 0.002 0.000 0.250 80 N C 1.114 176.604 175.510 -0.034 0.000 1.033 80 N CA 1.573 54.582 53.050 -0.068 0.000 0.727 80 N CB -0.858 37.588 38.487 -0.069 0.000 0.950 80 N HN 1.574 nan 8.380 nan 0.000 0.541 81 G N -2.392 106.387 108.800 -0.034 0.000 2.213 81 G HA2 -0.327 3.635 3.960 0.002 0.000 0.236 81 G HA3 -0.327 3.635 3.960 0.002 0.000 0.236 81 G C 0.324 175.217 174.900 -0.011 0.000 0.991 81 G CA 0.827 45.915 45.100 -0.020 0.000 0.629 81 G HN 1.013 nan 8.290 nan 0.000 0.517 82 T N -1.098 113.458 114.554 0.002 0.000 2.813 82 T HA 0.483 4.834 4.350 0.002 0.000 0.297 82 T C 1.033 175.713 174.700 -0.034 0.000 1.036 82 T CA 0.494 62.609 62.100 0.025 0.000 1.044 82 T CB 1.283 70.201 68.868 0.083 0.000 0.993 82 T HN -0.024 nan 8.240 nan 0.000 0.535 83 D N 0.284 120.662 120.400 -0.037 0.000 2.117 83 D HA 0.050 4.691 4.640 0.002 0.000 0.198 83 D C 0.069 175.994 176.300 -0.624 0.000 0.982 83 D CA 1.722 55.558 54.000 -0.273 0.000 0.828 83 D CB -0.065 40.693 40.800 -0.069 0.000 0.967 83 D HN 0.680 nan 8.370 nan 0.000 0.464 84 Y N -1.457 118.914 120.300 0.117 0.000 2.728 84 Y HA 0.566 5.117 4.550 0.003 0.000 0.330 84 Y C -0.548 175.427 175.900 0.123 0.000 1.234 84 Y CA -1.393 56.791 58.100 0.140 0.000 1.070 84 Y CB 1.482 40.098 38.460 0.260 0.000 1.300 84 Y HN -0.206 nan 8.280 nan 0.000 0.467 85 A N 1.423 124.452 122.820 0.348 0.000 2.454 85 A HA 0.856 5.178 4.320 0.002 0.000 0.302 85 A C -1.502 176.208 177.584 0.211 0.000 1.079 85 A CA -0.779 51.396 52.037 0.229 0.000 0.731 85 A CB 1.920 21.056 19.000 0.228 0.000 1.299 85 A HN 0.741 nan 8.150 nan 0.000 0.413 86 M N 1.633 121.257 119.600 0.040 0.000 2.326 86 M HA 0.595 5.077 4.480 0.002 0.000 0.306 86 M C -1.175 175.149 176.300 0.040 0.000 1.054 86 M CA -0.329 54.999 55.300 0.047 0.000 0.922 86 M CB 1.636 34.037 32.600 -0.331 0.000 1.632 86 M HN 0.819 nan 8.290 nan 0.000 0.436 87 R N 3.959 124.525 120.500 0.110 0.000 2.750 87 R HA 0.769 5.110 4.340 0.002 0.000 0.281 87 R C -1.425 174.922 176.300 0.077 0.000 0.972 87 R CA -0.785 55.346 56.100 0.051 0.000 0.912 87 R CB 3.000 33.282 30.300 -0.029 0.000 1.187 87 R HN 0.845 nan 8.270 nan 0.000 0.464 88 I N 1.525 122.102 120.570 0.012 0.000 2.769 88 I HA 0.491 4.663 4.170 0.002 0.000 0.298 88 I C -1.607 174.611 176.117 0.168 0.000 1.128 88 I CA -0.749 60.550 61.300 -0.002 0.000 1.031 88 I CB 1.951 39.927 38.000 -0.040 0.000 1.235 88 I HN 0.559 nan 8.210 nan 0.000 0.423 89 F N 5.227 125.281 119.950 0.173 0.000 2.467 89 F HA 0.452 4.980 4.527 0.003 0.000 0.336 89 F C 0.528 176.381 175.800 0.088 0.000 1.123 89 F CA -1.136 56.946 58.000 0.137 0.000 0.964 89 F CB 1.574 40.684 39.000 0.184 0.000 1.136 89 F HN 0.484 nan 8.300 nan 0.000 0.447 90 N N 0.684 119.535 118.700 0.251 0.000 2.326 90 N HA -0.039 4.703 4.740 0.002 0.000 0.239 90 N C 1.123 176.698 175.510 0.107 0.000 1.301 90 N CA 0.329 53.463 53.050 0.139 0.000 0.909 90 N CB 1.027 39.553 38.487 0.066 0.000 1.156 90 N HN 0.653 nan 8.380 nan 0.000 0.462 91 S N -0.523 115.205 115.700 0.047 0.000 2.469 91 S HA -0.161 4.310 4.470 0.002 0.000 0.238 91 S C 0.902 175.511 174.600 0.016 0.000 0.998 91 S CA 1.047 59.258 58.200 0.018 0.000 0.957 91 S CB -0.148 63.034 63.200 -0.030 0.000 0.764 91 S HN 0.719 nan 8.310 nan 0.000 0.514 92 D N 0.324 120.732 120.400 0.013 0.000 2.339 92 D HA 0.215 4.856 4.640 0.002 0.000 0.217 92 D C 1.443 177.742 176.300 -0.002 0.000 1.050 92 D CA 0.676 54.682 54.000 0.010 0.000 0.856 92 D CB -0.443 40.367 40.800 0.017 0.000 0.922 92 D HN 0.558 nan 8.370 nan 0.000 0.518 93 G N 0.476 109.277 108.800 0.003 0.000 2.217 93 G HA2 -0.298 3.664 3.960 0.002 0.000 0.246 93 G HA3 -0.298 3.664 3.960 0.002 0.000 0.246 93 G C 0.462 175.286 174.900 -0.126 0.000 0.990 93 G CA 0.397 45.456 45.100 -0.069 0.000 0.627 93 G HN 0.785 nan 8.290 nan 0.000 0.522 94 S N -0.196 115.482 115.700 -0.037 0.000 2.593 94 S HA 0.513 4.985 4.470 0.002 0.000 0.269 94 S C 0.032 174.666 174.600 0.056 0.000 1.334 94 S CA 0.376 58.562 58.200 -0.023 0.000 1.015 94 S CB 2.049 65.252 63.200 0.005 0.000 0.912 94 S HN 0.675 nan 8.310 nan 0.000 0.541 95 E N 2.210 122.458 120.200 0.080 0.000 2.102 95 E HA 0.390 4.741 4.350 0.002 0.000 0.263 95 E C -2.349 174.324 176.600 0.122 0.000 0.894 95 E CA -2.238 54.293 56.400 0.218 0.000 0.746 95 E CB 0.810 30.688 29.700 0.297 0.000 1.129 95 E HN 0.571 nan 8.360 nan 0.000 0.416 96 P HA 0.114 nan 4.420 nan 0.000 0.278 96 P C -0.137 177.176 177.300 0.022 0.000 1.266 96 P CA -0.259 62.862 63.100 0.034 0.000 0.807 96 P CB 1.065 32.775 31.700 0.017 0.000 1.094 97 E N 0.037 120.229 120.200 -0.012 0.000 2.474 97 E HA 0.164 4.515 4.350 0.002 0.000 0.194 97 E C 0.734 177.297 176.600 -0.061 0.000 1.041 97 E CA 0.472 56.853 56.400 -0.031 0.000 0.874 97 E CB -0.009 29.669 29.700 -0.037 0.000 0.914 97 E HN 0.322 nan 8.360 nan 0.000 0.498 98 M N -0.169 119.397 119.600 -0.056 0.000 2.895 98 M HA 0.315 4.796 4.480 0.002 0.000 0.271 98 M C -1.995 174.260 176.300 -0.077 0.000 1.174 98 M CA -0.836 54.413 55.300 -0.086 0.000 0.816 98 M CB 2.270 34.816 32.600 -0.089 0.000 1.647 98 M HN 0.065 nan 8.290 nan 0.000 0.506 99 C N 0.533 119.764 119.300 -0.116 0.000 2.928 99 C HA 0.600 5.061 4.460 0.002 0.000 0.396 99 C C 1.140 176.044 174.990 -0.143 0.000 1.052 99 C CA 0.199 59.144 59.018 -0.121 0.000 1.251 99 C CB 0.379 27.997 27.740 -0.203 0.000 1.684 99 C HN 1.084 nan 8.230 nan 0.000 0.501 100 G N 3.626 112.376 108.800 -0.084 0.000 2.404 100 G HA2 -0.108 3.853 3.960 0.002 0.000 0.215 100 G HA3 -0.108 3.853 3.960 0.002 0.000 0.215 100 G C 1.303 176.170 174.900 -0.054 0.000 1.174 100 G CA 0.979 46.036 45.100 -0.072 0.000 0.780 100 G HN 0.770 nan 8.290 nan 0.000 0.537 101 N N 1.247 119.945 118.700 -0.004 0.000 2.166 101 N HA -0.089 4.652 4.740 0.002 0.000 0.186 101 N C 2.331 177.814 175.510 -0.045 0.000 1.019 101 N CA 1.294 54.379 53.050 0.059 0.000 0.856 101 N CB -0.648 37.971 38.487 0.220 0.000 0.993 101 N HN 0.324 nan 8.380 nan 0.000 0.426 102 G N 0.571 109.191 108.800 -0.301 0.000 2.408 102 G HA2 -0.163 3.799 3.960 0.002 0.000 0.217 102 G HA3 -0.163 3.799 3.960 0.002 0.000 0.217 102 G C 1.623 176.351 174.900 -0.288 0.000 1.150 102 G CA 0.441 45.174 45.100 -0.611 0.000 0.776 102 G HN 0.252 nan 8.290 nan 0.000 0.542 103 V N 0.511 120.301 119.914 -0.206 0.000 2.667 103 V HA -0.040 4.081 4.120 0.002 0.000 0.252 103 V C 2.878 178.950 176.094 -0.036 0.000 1.065 103 V CA 1.608 63.819 62.300 -0.148 0.000 1.083 103 V CB -0.344 31.362 31.823 -0.195 0.000 0.692 103 V HN 0.355 nan 8.190 nan 0.000 0.468 104 R N -1.099 119.380 120.500 -0.035 0.000 2.075 104 R HA -0.146 4.196 4.340 0.002 0.000 0.232 104 R C 2.309 178.597 176.300 -0.019 0.000 1.126 104 R CA 1.730 57.837 56.100 0.010 0.000 0.963 104 R CB -0.814 29.499 30.300 0.021 0.000 0.858 104 R HN 0.515 nan 8.270 nan 0.000 0.435 105 C N 0.199 119.446 119.300 -0.089 0.000 2.429 105 C HA -0.098 4.363 4.460 0.002 0.000 0.277 105 C C 2.385 177.139 174.990 -0.395 0.000 1.262 105 C CA 0.153 59.001 59.018 -0.284 0.000 1.733 105 C CB -1.049 26.535 27.740 -0.259 0.000 2.010 105 C HN 0.417 nan 8.230 nan 0.000 0.483 106 F N 2.439 122.174 119.950 -0.358 0.000 2.095 106 F HA -0.158 4.372 4.527 0.004 0.000 0.298 106 F C 2.380 178.046 175.800 -0.224 0.000 1.104 106 F CA 1.655 59.490 58.000 -0.275 0.000 1.232 106 F CB -0.604 38.261 39.000 -0.224 0.000 0.987 106 F HN 0.169 nan 8.300 nan 0.000 0.475 107 A N 0.518 123.464 122.820 0.210 0.000 1.877 107 A HA -0.203 4.119 4.320 0.002 0.000 0.216 107 A C 2.344 179.992 177.584 0.107 0.000 1.186 107 A CA 1.818 53.995 52.037 0.233 0.000 0.620 107 A CB -0.719 18.477 19.000 0.328 0.000 0.822 107 A HN 0.465 nan 8.150 nan 0.000 0.443 108 R N -1.989 118.526 120.500 0.025 0.000 2.115 108 R HA -0.038 4.304 4.340 0.002 0.000 0.230 108 R C 2.046 178.353 176.300 0.013 0.000 1.111 108 R CA 1.327 57.455 56.100 0.047 0.000 0.976 108 R CB -0.459 29.900 30.300 0.099 0.000 0.870 108 R HN 0.680 nan 8.270 nan 0.000 0.445 109 F N 1.349 121.054 119.950 -0.409 0.000 2.113 109 F HA -0.217 4.311 4.527 0.001 0.000 0.297 109 F C 2.034 177.610 175.800 -0.373 0.000 1.103 109 F CA 0.927 58.686 58.000 -0.402 0.000 1.248 109 F CB 0.126 38.731 39.000 -0.658 0.000 0.999 109 F HN -0.140 nan 8.300 nan 0.000 0.475 110 I N 1.128 121.385 120.570 -0.522 0.000 2.179 110 I HA -0.281 3.890 4.170 0.002 0.000 0.242 110 I C 2.879 178.755 176.117 -0.402 0.000 1.088 110 I CA 1.517 62.383 61.300 -0.724 0.000 1.357 110 I CB -2.128 35.206 38.000 -1.111 0.000 1.051 110 I HN 0.229 nan 8.210 nan 0.000 0.409 111 A N 0.290 123.003 122.820 -0.178 0.000 1.948 111 A HA -0.213 4.108 4.320 0.002 0.000 0.220 111 A C 2.252 179.783 177.584 -0.088 0.000 1.177 111 A CA 1.607 53.616 52.037 -0.046 0.000 0.636 111 A CB -0.458 18.586 19.000 0.073 0.000 0.815 111 A HN 0.392 nan 8.150 nan 0.000 0.449 112 E N -0.159 119.991 120.200 -0.084 0.000 2.046 112 E HA -0.089 4.263 4.350 0.002 0.000 0.190 112 E C 2.106 178.608 176.600 -0.164 0.000 0.982 112 E CA 0.909 57.269 56.400 -0.068 0.000 0.800 112 E CB -0.393 29.329 29.700 0.037 0.000 0.756 112 E HN 0.677 nan 8.360 nan 0.000 0.449 113 L N 0.999 122.037 121.223 -0.308 0.000 2.083 113 L HA -0.156 4.185 4.340 0.002 0.000 0.209 113 L C 1.933 178.660 176.870 -0.237 0.000 1.083 113 L CA 1.049 55.675 54.840 -0.356 0.000 0.752 113 L CB -0.126 41.579 42.059 -0.590 0.000 0.899 113 L HN -0.020 nan 8.230 nan 0.000 0.433 114 E N -0.466 119.610 120.200 -0.207 0.000 2.481 114 E HA -0.021 4.330 4.350 0.002 0.000 0.198 114 E C 0.012 176.553 176.600 -0.098 0.000 1.027 114 E CA -0.119 56.203 56.400 -0.131 0.000 0.900 114 E CB -0.105 29.533 29.700 -0.103 0.000 0.993 114 E HN 0.401 nan 8.360 nan 0.000 0.482 115 N N 1.190 119.832 118.700 -0.098 0.000 2.705 115 N HA -0.196 4.546 4.740 0.002 0.000 0.255 115 N C -0.833 174.642 175.510 -0.059 0.000 1.008 115 N CA -0.147 52.865 53.050 -0.063 0.000 0.742 115 N CB -0.959 37.498 38.487 -0.049 0.000 0.906 115 N HN 0.133 nan 8.380 nan 0.000 0.541 116 L N 1.188 122.348 121.223 -0.105 0.000 2.326 116 L HA 0.312 4.654 4.340 0.002 0.000 0.278 116 L C 0.451 177.293 176.870 -0.045 0.000 1.092 116 L CA -0.321 54.398 54.840 -0.203 0.000 0.810 116 L CB 1.345 43.047 42.059 -0.594 0.000 1.153 116 L HN 0.191 nan 8.230 nan 0.000 0.439 117 Q N 2.061 121.935 119.800 0.124 0.000 2.342 117 Q HA 0.643 4.984 4.340 0.002 0.000 0.267 117 Q C 0.334 176.492 176.000 0.264 0.000 1.038 117 Q CA -0.084 55.815 55.803 0.160 0.000 0.832 117 Q CB 2.248 31.048 28.738 0.103 0.000 1.323 117 Q HN 0.841 nan 8.270 nan 0.000 0.448 118 G N 2.009 110.912 108.800 0.172 0.000 2.632 118 G HA2 -0.275 3.686 3.960 0.002 0.000 0.224 118 G HA3 -0.275 3.686 3.960 0.002 0.000 0.224 118 G C -0.619 174.360 174.900 0.131 0.000 1.341 118 G CA -0.232 44.932 45.100 0.107 0.000 0.880 118 G HN 0.609 nan 8.290 nan 0.000 0.566 119 K N 0.816 121.195 120.400 -0.035 0.000 2.339 119 K HA 0.466 4.788 4.320 0.002 0.000 0.286 119 K C -0.329 176.092 176.600 -0.300 0.000 1.050 119 K CA -0.197 56.038 56.287 -0.086 0.000 0.956 119 K CB 0.043 32.482 32.500 -0.101 0.000 0.990 119 K HN 0.628 nan 8.250 nan 0.000 0.475 120 H N 0.981 119.967 119.070 -0.139 0.000 2.996 120 H HA 0.221 4.779 4.556 0.003 0.000 0.368 120 H C -1.023 173.984 175.328 -0.535 0.000 1.185 120 H CA -0.794 55.068 56.048 -0.310 0.000 1.160 120 H CB 2.147 31.726 29.762 -0.305 0.000 1.820 120 H HN 0.784 nan 8.280 nan 0.000 0.547 121 S N 1.846 117.224 115.700 -0.535 0.000 2.599 121 S HA 0.815 5.286 4.470 0.002 0.000 0.294 121 S C -1.171 173.027 174.600 -0.670 0.000 1.094 121 S CA -0.732 57.166 58.200 -0.503 0.000 0.931 121 S CB 1.779 64.872 63.200 -0.178 0.000 1.093 121 S HN 0.369 nan 8.310 nan 0.000 0.488 122 F N 0.238 120.272 119.950 0.140 0.000 2.588 122 F HA 0.549 5.077 4.527 0.002 0.000 0.310 122 F C 0.286 176.159 175.800 0.121 0.000 1.082 122 F CA -0.833 57.273 58.000 0.177 0.000 0.929 122 F CB 2.433 41.610 39.000 0.295 0.000 1.254 122 F HN 0.722 nan 8.300 nan 0.000 0.455 123 T N 0.848 115.576 114.554 0.289 0.000 2.771 123 T HA 0.773 5.124 4.350 0.002 0.000 0.291 123 T C -0.568 174.235 174.700 0.173 0.000 0.954 123 T CA -0.457 61.743 62.100 0.166 0.000 1.045 123 T CB 0.654 69.585 68.868 0.105 0.000 0.917 123 T HN 0.461 nan 8.240 nan 0.000 0.484 124 I N 2.703 123.327 120.570 0.090 0.000 2.466 124 I HA 0.280 4.452 4.170 0.002 0.000 0.289 124 I C -0.227 175.893 176.117 0.004 0.000 1.026 124 I CA -1.134 60.179 61.300 0.021 0.000 1.078 124 I CB 1.809 39.687 38.000 -0.204 0.000 1.249 124 I HN 0.764 nan 8.210 nan 0.000 0.429 125 H N 5.119 124.176 119.070 -0.021 0.000 2.646 125 H HA 0.528 5.086 4.556 0.002 0.000 0.325 125 H C -0.299 175.000 175.328 -0.048 0.000 1.075 125 H CA 0.046 56.080 56.048 -0.022 0.000 1.421 125 H CB 0.974 30.736 29.762 -0.000 0.000 1.461 125 H HN 0.734 nan 8.280 nan 0.000 0.525 126 T N 0.469 114.626 114.554 -0.662 0.000 2.838 126 T HA 0.358 4.710 4.350 0.002 0.000 0.292 126 T C 1.324 175.736 174.700 -0.480 0.000 1.113 126 T CA -0.535 61.305 62.100 -0.432 0.000 1.008 126 T CB 1.076 69.785 68.868 -0.265 0.000 1.259 126 T HN 0.550 nan 8.240 nan 0.000 0.520 127 G N -0.499 108.162 108.800 -0.231 0.000 2.559 127 G HA2 0.253 4.215 3.960 0.002 0.000 0.216 127 G HA3 0.253 4.215 3.960 0.002 0.000 0.216 127 G C 1.170 175.993 174.900 -0.129 0.000 1.126 127 G CA 0.516 45.533 45.100 -0.139 0.000 0.778 127 G HN 1.185 nan 8.290 nan 0.000 0.543 128 A N -0.845 121.881 122.820 -0.156 0.000 2.348 128 A HA 0.607 4.929 4.320 0.002 0.000 0.224 128 A C 1.408 178.915 177.584 -0.129 0.000 1.227 128 A CA 1.160 53.125 52.037 -0.119 0.000 0.885 128 A CB -0.122 18.812 19.000 -0.110 0.000 0.933 128 A HN 1.621 nan 8.150 nan 0.000 0.506 129 G N -0.869 107.818 108.800 -0.188 0.000 2.451 129 G HA2 0.089 4.050 3.960 0.002 0.000 0.208 129 G HA3 0.089 4.050 3.960 0.002 0.000 0.208 129 G C -0.507 174.310 174.900 -0.139 0.000 1.248 129 G CA -0.315 44.702 45.100 -0.138 0.000 0.989 129 G HN 1.135 nan 8.290 nan 0.000 0.559 130 L N 0.888 122.083 121.223 -0.047 0.000 2.367 130 L HA 0.713 5.054 4.340 0.002 0.000 0.275 130 L C 0.048 176.896 176.870 -0.036 0.000 1.129 130 L CA -0.318 54.513 54.840 -0.015 0.000 0.839 130 L CB 0.433 42.516 42.059 0.041 0.000 1.133 130 L HN 0.572 nan 8.230 nan 0.000 0.453 131 I N 6.124 126.666 120.570 -0.046 0.000 2.533 131 I HA 0.335 4.506 4.170 0.002 0.000 0.290 131 I C -0.910 175.197 176.117 -0.016 0.000 1.056 131 I CA -0.533 60.732 61.300 -0.058 0.000 1.057 131 I CB 2.011 39.940 38.000 -0.118 0.000 1.240 131 I HN 0.256 nan 8.210 nan 0.000 0.423 132 V N 7.319 127.238 119.914 0.009 0.000 2.340 132 V HA 0.332 4.454 4.120 0.002 0.000 0.277 132 V C -2.320 173.812 176.094 0.064 0.000 1.017 132 V CA -1.275 61.056 62.300 0.053 0.000 0.820 132 V CB 1.576 33.435 31.823 0.060 0.000 1.028 132 V HN 0.549 nan 8.190 nan 0.000 0.436 133 P HA 0.412 nan 4.420 nan 0.000 0.282 133 P C -0.814 176.541 177.300 0.092 0.000 1.249 133 P CA -0.334 62.830 63.100 0.107 0.000 0.806 133 P CB 2.010 33.797 31.700 0.145 0.000 0.984 134 E N 2.633 122.872 120.200 0.065 0.000 2.260 134 E HA 0.342 4.694 4.350 0.002 0.000 0.266 134 E C -0.706 175.917 176.600 0.037 0.000 0.887 134 E CA -0.757 55.648 56.400 0.009 0.000 0.777 134 E CB 1.210 30.910 29.700 0.001 0.000 1.205 134 E HN 0.345 nan 8.360 nan 0.000 0.414 135 I N 4.475 125.069 120.570 0.039 0.000 2.533 135 I HA 0.015 4.186 4.170 0.002 0.000 0.284 135 I C 0.653 176.795 176.117 0.042 0.000 1.109 135 I CA -0.194 61.149 61.300 0.073 0.000 1.412 135 I CB 0.587 38.659 38.000 0.120 0.000 1.396 135 I HN 0.426 nan 8.210 nan 0.000 0.543 136 Q N 4.577 124.403 119.800 0.043 0.000 2.199 136 Q HA 0.144 4.485 4.340 0.002 0.000 0.232 136 Q C 0.584 176.601 176.000 0.028 0.000 0.969 136 Q CA -0.540 55.279 55.803 0.026 0.000 0.925 136 Q CB 0.810 29.564 28.738 0.027 0.000 1.198 136 Q HN 0.486 nan 8.270 nan 0.000 0.494 137 D N 1.109 121.519 120.400 0.016 0.000 2.133 137 D HA -0.181 4.461 4.640 0.002 0.000 0.195 137 D C 0.970 177.286 176.300 0.025 0.000 0.997 137 D CA 1.722 55.732 54.000 0.017 0.000 0.840 137 D CB -0.054 40.750 40.800 0.007 0.000 0.947 137 D HN 0.606 nan 8.370 nan 0.000 0.452 138 D N -1.160 119.256 120.400 0.026 0.000 2.363 138 D HA 0.093 4.734 4.640 0.002 0.000 0.226 138 D C 1.515 177.839 176.300 0.039 0.000 1.020 138 D CA 0.896 54.913 54.000 0.029 0.000 0.892 138 D CB -0.158 40.657 40.800 0.026 0.000 0.900 138 D HN 0.271 nan 8.370 nan 0.000 0.531 139 G N -0.546 108.281 108.800 0.046 0.000 2.199 139 G HA2 -0.325 3.636 3.960 0.002 0.000 0.254 139 G HA3 -0.325 3.636 3.960 0.002 0.000 0.254 139 G C 0.295 175.231 174.900 0.060 0.000 0.982 139 G CA 0.194 45.329 45.100 0.057 0.000 0.632 139 G HN 0.480 nan 8.290 nan 0.000 0.529 140 Q N -0.517 119.314 119.800 0.052 0.000 2.500 140 Q HA 0.552 4.893 4.340 0.002 0.000 0.215 140 Q C -0.082 175.954 176.000 0.060 0.000 1.062 140 Q CA 0.060 55.894 55.803 0.053 0.000 0.996 140 Q CB 1.509 30.275 28.738 0.046 0.000 1.239 140 Q HN 0.272 nan 8.270 nan 0.000 0.578 141 V N 1.326 121.277 119.914 0.062 0.000 2.531 141 V HA 0.307 4.429 4.120 0.002 0.000 0.301 141 V C -0.567 175.568 176.094 0.068 0.000 1.034 141 V CA -0.759 61.583 62.300 0.070 0.000 0.865 141 V CB 1.602 33.471 31.823 0.077 0.000 0.995 141 V HN 0.579 nan 8.190 nan 0.000 0.424 142 K N 4.001 124.445 120.400 0.073 0.000 2.213 142 K HA 0.750 5.071 4.320 0.002 0.000 0.270 142 K C -1.443 175.222 176.600 0.107 0.000 1.002 142 K CA -0.394 55.949 56.287 0.093 0.000 0.868 142 K CB 1.699 34.254 32.500 0.091 0.000 1.093 142 K HN 0.507 nan 8.250 nan 0.000 0.454 143 V N 3.278 123.255 119.914 0.104 0.000 2.540 143 V HA 0.138 4.260 4.120 0.002 0.000 0.302 143 V C -0.610 175.496 176.094 0.021 0.000 1.035 143 V CA -0.991 61.347 62.300 0.063 0.000 0.873 143 V CB 1.619 33.449 31.823 0.011 0.000 0.992 143 V HN 0.824 nan 8.190 nan 0.000 0.428 144 D N 4.970 125.359 120.400 -0.019 0.000 2.374 144 D HA 0.186 4.827 4.640 0.002 0.000 0.240 144 D C 0.658 176.857 176.300 -0.168 0.000 1.229 144 D CA -0.276 53.581 54.000 -0.240 0.000 0.895 144 D CB 1.114 41.872 40.800 -0.070 0.000 1.046 144 D HN 0.336 nan 8.370 nan 0.000 0.498 145 M N 2.606 122.072 119.600 -0.224 0.000 2.568 145 M HA 0.218 4.699 4.480 0.002 0.000 0.226 145 M C 1.182 177.374 176.300 -0.179 0.000 1.148 145 M CA 0.086 55.287 55.300 -0.166 0.000 1.007 145 M CB -0.897 31.609 32.600 -0.157 0.000 1.651 145 M HN 0.612 nan 8.290 nan 0.000 0.488 146 G N 1.132 109.821 108.800 -0.185 0.000 2.584 146 G HA2 -0.209 3.752 3.960 0.002 0.000 0.229 146 G HA3 -0.209 3.752 3.960 0.002 0.000 0.229 146 G C -0.185 174.449 174.900 -0.443 0.000 1.320 146 G CA -0.183 44.742 45.100 -0.292 0.000 0.891 146 G HN 0.502 nan 8.290 nan 0.000 0.573 147 T N -0.284 114.030 114.554 -0.399 0.000 2.888 147 T HA 0.775 5.126 4.350 0.002 0.000 0.284 147 T C -2.396 172.193 174.700 -0.186 0.000 1.017 147 T CA -0.784 61.150 62.100 -0.277 0.000 1.022 147 T CB 2.566 71.296 68.868 -0.231 0.000 1.013 147 T HN 0.764 nan 8.240 nan 0.000 0.465 148 P HA 0.432 nan 4.420 nan 0.000 0.275 148 P C -0.868 176.367 177.300 -0.109 0.000 1.227 148 P CA -0.559 62.412 63.100 -0.214 0.000 0.781 148 P CB 0.807 32.254 31.700 -0.422 0.000 0.906 149 I N 3.158 123.677 120.570 -0.085 0.000 2.339 149 I HA 0.180 4.351 4.170 0.002 0.000 0.290 149 I C 1.372 177.474 176.117 -0.025 0.000 0.994 149 I CA -0.415 60.863 61.300 -0.037 0.000 1.191 149 I CB 1.213 39.196 38.000 -0.028 0.000 1.343 149 I HN 0.229 nan 8.210 nan 0.000 0.458 150 L N 4.828 126.051 121.223 -0.000 0.000 2.672 150 L HA 0.249 4.591 4.340 0.002 0.000 0.236 150 L C 1.043 177.930 176.870 0.028 0.000 1.092 150 L CA -0.178 54.670 54.840 0.014 0.000 0.887 150 L CB -0.091 41.987 42.059 0.032 0.000 1.168 150 L HN 0.473 nan 8.230 nan 0.000 0.502 151 K N 1.966 122.382 120.400 0.026 0.000 2.453 151 K HA 0.064 4.385 4.320 0.002 0.000 0.280 151 K C 1.256 177.872 176.600 0.028 0.000 1.045 151 K CA 0.429 56.732 56.287 0.027 0.000 1.059 151 K CB 1.258 33.772 32.500 0.023 0.000 0.901 151 K HN 0.141 nan 8.250 nan 0.000 0.475 152 A N 4.816 127.654 122.820 0.030 0.000 1.884 152 A HA -0.306 4.015 4.320 0.002 0.000 0.219 152 A C 1.909 179.510 177.584 0.028 0.000 1.197 152 A CA 2.061 54.117 52.037 0.031 0.000 0.637 152 A CB -0.713 18.299 19.000 0.021 0.000 0.827 152 A HN 0.989 nan 8.150 nan 0.000 0.450 153 Q N -1.476 118.336 119.800 0.019 0.000 2.364 153 Q HA -0.137 4.204 4.340 0.002 0.000 0.207 153 Q C 0.312 176.325 176.000 0.021 0.000 0.970 153 Q CA 1.382 57.195 55.803 0.017 0.000 0.888 153 Q CB -0.296 28.449 28.738 0.011 0.000 0.951 153 Q HN 0.556 nan 8.270 nan 0.000 0.469 154 D N 0.568 120.982 120.400 0.022 0.000 2.350 154 D HA 0.045 4.687 4.640 0.002 0.000 0.213 154 D C 1.823 178.137 176.300 0.022 0.000 1.031 154 D CA 0.118 54.129 54.000 0.019 0.000 0.861 154 D CB 0.452 41.261 40.800 0.013 0.000 0.926 154 D HN 0.073 nan 8.370 nan 0.000 0.520 155 V N 1.848 121.783 119.914 0.036 0.000 2.255 155 V HA -0.085 4.037 4.120 0.002 0.000 0.247 155 V C -1.577 174.542 176.094 0.041 0.000 1.051 155 V CA 1.473 63.800 62.300 0.044 0.000 1.018 155 V CB -1.199 30.674 31.823 0.083 0.000 0.641 155 V HN 0.232 nan 8.190 nan 0.000 0.445 156 P HA 0.394 nan 4.420 nan 0.000 0.292 156 P C -0.856 176.525 177.300 0.135 0.000 1.300 156 P CA 0.124 63.269 63.100 0.076 0.000 0.900 156 P CB 2.307 34.038 31.700 0.052 0.000 1.139 157 T N 0.001 114.600 114.554 0.075 0.000 2.894 157 T HA 0.313 4.664 4.350 0.002 0.000 0.309 157 T C 0.388 175.037 174.700 -0.085 0.000 1.208 157 T CA -0.633 61.455 62.100 -0.021 0.000 1.016 157 T CB 1.150 70.020 68.868 0.004 0.000 1.192 157 T HN 0.256 nan 8.240 nan 0.000 0.491 158 K N 2.190 122.487 120.400 -0.171 0.000 2.404 158 K HA 0.325 4.646 4.320 0.002 0.000 0.194 158 K C 0.500 177.032 176.600 -0.113 0.000 1.023 158 K CA -0.059 56.162 56.287 -0.111 0.000 1.094 158 K CB 0.074 32.515 32.500 -0.099 0.000 0.841 158 K HN 0.468 nan 8.250 nan 0.000 0.523 159 L N 1.726 122.856 121.223 -0.156 0.000 2.461 159 L HA 0.014 4.356 4.340 0.002 0.000 0.272 159 L C 0.317 177.160 176.870 -0.044 0.000 1.197 159 L CA -0.040 54.739 54.840 -0.103 0.000 0.836 159 L CB 0.841 42.837 42.059 -0.106 0.000 1.105 159 L HN -0.002 nan 8.230 nan 0.000 0.477 160 S N 1.008 116.694 115.700 -0.024 0.000 2.565 160 S HA 0.294 4.765 4.470 0.002 0.000 0.276 160 S C 0.448 175.052 174.600 0.007 0.000 1.326 160 S CA -0.658 57.538 58.200 -0.006 0.000 1.045 160 S CB 1.318 64.517 63.200 -0.002 0.000 0.918 160 S HN 0.768 nan 8.310 nan 0.000 0.505 161 G N 1.017 109.825 108.800 0.013 0.000 2.441 161 G HA2 0.218 4.180 3.960 0.002 0.000 0.243 161 G HA3 0.218 4.180 3.960 0.002 0.000 0.243 161 G C 0.476 175.391 174.900 0.024 0.000 1.281 161 G CA -0.629 44.485 45.100 0.023 0.000 0.854 161 G HN 0.940 nan 8.290 nan 0.000 0.560 162 N N -0.323 118.396 118.700 0.031 0.000 2.143 162 N HA 0.110 4.851 4.740 0.002 0.000 0.222 162 N C 0.374 175.904 175.510 0.034 0.000 1.264 162 N CA -0.402 52.666 53.050 0.031 0.000 0.897 162 N CB 0.695 39.201 38.487 0.033 0.000 1.092 162 N HN 0.388 nan 8.380 nan 0.000 0.516 163 K N 1.176 121.599 120.400 0.038 0.000 2.646 163 K HA 0.356 4.678 4.320 0.002 0.000 0.210 163 K C 0.361 176.985 176.600 0.041 0.000 1.020 163 K CA 0.025 56.336 56.287 0.041 0.000 1.040 163 K CB 0.521 33.051 32.500 0.050 0.000 1.253 163 K HN 0.250 nan 8.250 nan 0.000 0.532 164 G N 2.846 111.666 108.800 0.034 0.000 2.531 164 G HA2 -0.338 3.623 3.960 0.002 0.000 0.274 164 G HA3 -0.338 3.623 3.960 0.002 0.000 0.274 164 G C 0.349 175.268 174.900 0.031 0.000 1.159 164 G CA 0.316 45.435 45.100 0.033 0.000 0.969 164 G HN 0.652 nan 8.290 nan 0.000 0.554 165 E N 1.256 121.476 120.200 0.033 0.000 2.474 165 E HA 0.485 4.836 4.350 0.002 0.000 0.195 165 E C 1.155 177.775 176.600 0.034 0.000 1.039 165 E CA 0.309 56.726 56.400 0.030 0.000 0.881 165 E CB 0.543 30.260 29.700 0.027 0.000 0.970 165 E HN 0.780 nan 8.360 nan 0.000 0.486 166 A N 1.125 123.970 122.820 0.042 0.000 2.302 166 A HA 0.392 4.714 4.320 0.002 0.000 0.285 166 A C 0.029 177.643 177.584 0.049 0.000 1.105 166 A CA -0.450 51.616 52.037 0.048 0.000 0.816 166 A CB 0.894 19.928 19.000 0.058 0.000 1.067 166 A HN 0.029 nan 8.150 nan 0.000 0.489 167 V N 2.610 122.557 119.914 0.055 0.000 2.333 167 V HA 0.397 4.518 4.120 0.002 0.000 0.274 167 V C -0.507 175.632 176.094 0.075 0.000 1.028 167 V CA -0.206 62.130 62.300 0.061 0.000 0.851 167 V CB 0.805 32.668 31.823 0.066 0.000 1.000 167 V HN 0.568 nan 8.190 nan 0.000 0.456 168 V N 3.879 123.838 119.914 0.075 0.000 2.482 168 V HA 0.434 4.555 4.120 0.002 0.000 0.295 168 V C 0.389 176.537 176.094 0.091 0.000 1.026 168 V CA -0.688 61.664 62.300 0.087 0.000 0.856 168 V CB 1.331 33.200 31.823 0.077 0.000 1.001 168 V HN 1.030 nan 8.190 nan 0.000 0.424 169 E N 2.317 122.589 120.200 0.120 0.000 2.228 169 E HA -0.242 4.110 4.350 0.002 0.000 0.213 169 E C 0.107 176.771 176.600 0.107 0.000 1.282 169 E CA 0.551 57.029 56.400 0.129 0.000 0.707 169 E CB -0.428 29.331 29.700 0.098 0.000 1.150 169 E HN 0.991 nan 8.360 nan 0.000 0.362 170 A N 1.705 124.590 122.820 0.109 0.000 2.311 170 A HA 0.505 4.826 4.320 0.002 0.000 0.334 170 A C -0.095 177.549 177.584 0.099 0.000 1.139 170 A CA -0.340 51.748 52.037 0.085 0.000 0.830 170 A CB 1.166 20.205 19.000 0.065 0.000 1.234 170 A HN 0.417 nan 8.150 nan 0.000 0.483 171 E N 0.896 121.143 120.200 0.078 0.000 2.344 171 E HA 0.367 4.718 4.350 0.002 0.000 0.270 171 E C -1.318 175.323 176.600 0.067 0.000 1.021 171 E CA -0.121 56.331 56.400 0.087 0.000 0.887 171 E CB 0.472 30.211 29.700 0.064 0.000 0.997 171 E HN 0.537 nan 8.360 nan 0.000 0.429 172 L N 5.975 127.255 121.223 0.095 0.000 2.404 172 L HA 0.346 4.688 4.340 0.002 0.000 0.272 172 L C -1.269 175.639 176.870 0.063 0.000 0.980 172 L CA -0.959 53.884 54.840 0.004 0.000 0.836 172 L CB 1.839 43.872 42.059 -0.043 0.000 1.238 172 L HN 0.419 nan 8.230 nan 0.000 0.408 173 V N 5.789 125.748 119.914 0.074 0.000 2.368 173 V HA 0.219 4.341 4.120 0.002 0.000 0.266 173 V C 0.153 176.359 176.094 0.186 0.000 1.045 173 V CA -0.391 61.991 62.300 0.136 0.000 0.899 173 V CB 1.404 33.290 31.823 0.106 0.000 1.006 173 V HN 0.444 nan 8.190 nan 0.000 0.470 174 V N 4.492 124.488 119.914 0.135 0.000 2.328 174 V HA 0.341 4.462 4.120 0.002 0.000 0.278 174 V C 0.515 176.651 176.094 0.070 0.000 1.021 174 V CA -0.430 61.878 62.300 0.014 0.000 0.838 174 V CB 0.977 32.552 31.823 -0.413 0.000 0.999 174 V HN 0.998 nan 8.190 nan 0.000 0.447 175 D N 4.556 124.973 120.400 0.028 0.000 2.686 175 D HA -0.194 4.447 4.640 0.002 0.000 0.235 175 D C 1.324 177.654 176.300 0.051 0.000 1.160 175 D CA 1.921 55.936 54.000 0.024 0.000 0.645 175 D CB -1.056 39.761 40.800 0.029 0.000 1.039 175 D HN 1.391 nan 8.370 nan 0.000 0.423 176 G N -2.067 106.765 108.800 0.053 0.000 2.184 176 G HA2 -0.278 3.684 3.960 0.002 0.000 0.264 176 G HA3 -0.278 3.684 3.960 0.002 0.000 0.264 176 G C 0.371 175.314 174.900 0.072 0.000 0.975 176 G CA 0.376 45.508 45.100 0.052 0.000 0.642 176 G HN 0.894 nan 8.290 nan 0.000 0.536 177 V N 1.148 121.135 119.914 0.122 0.000 2.459 177 V HA 0.644 4.766 4.120 0.002 0.000 0.295 177 V C 0.510 176.713 176.094 0.181 0.000 1.029 177 V CA -0.367 62.009 62.300 0.127 0.000 0.874 177 V CB 1.881 33.807 31.823 0.172 0.000 0.985 177 V HN 0.269 nan 8.190 nan 0.000 0.438 178 S N 4.159 119.904 115.700 0.075 0.000 2.448 178 S HA 0.407 4.879 4.470 0.002 0.000 0.279 178 S C -0.850 173.794 174.600 0.073 0.000 1.195 178 S CA -0.349 57.912 58.200 0.101 0.000 1.051 178 S CB 0.096 63.325 63.200 0.048 0.000 0.948 178 S HN 0.592 nan 8.310 nan 0.000 0.493 179 W N 2.232 123.574 121.300 0.070 0.000 2.647 179 W HA 0.447 5.109 4.660 0.003 0.000 0.353 179 W C 0.348 176.936 176.519 0.115 0.000 1.080 179 W CA -0.825 56.599 57.345 0.132 0.000 1.208 179 W CB 0.867 30.464 29.460 0.229 0.000 1.396 179 W HN 0.486 nan 8.180 nan 0.000 0.573 180 N N 0.926 119.853 118.700 0.379 0.000 2.400 180 N HA 0.603 5.344 4.740 0.002 0.000 0.288 180 N C -1.164 174.529 175.510 0.305 0.000 1.024 180 N CA -0.562 52.648 53.050 0.267 0.000 0.894 180 N CB 1.713 40.319 38.487 0.199 0.000 1.173 180 N HN 0.242 nan 8.380 nan 0.000 0.487 181 V N -0.684 119.372 119.914 0.236 0.000 3.130 181 V HA 0.698 4.820 4.120 0.002 0.000 0.310 181 V C -0.506 175.687 176.094 0.164 0.000 1.158 181 V CA -0.531 61.890 62.300 0.201 0.000 1.029 181 V CB 1.969 33.917 31.823 0.209 0.000 1.057 181 V HN 0.455 nan 8.190 nan 0.000 0.436 182 T N 1.570 116.205 114.554 0.136 0.000 2.861 182 T HA 0.582 4.933 4.350 0.002 0.000 0.287 182 T C -0.735 174.015 174.700 0.083 0.000 1.003 182 T CA -0.199 61.973 62.100 0.120 0.000 0.977 182 T CB 1.145 70.103 68.868 0.150 0.000 0.996 182 T HN 1.022 nan 8.240 nan 0.000 0.448 183 C N 3.308 122.662 119.300 0.090 0.000 2.351 183 C HA 0.900 5.361 4.460 0.002 0.000 0.326 183 C C 0.120 175.137 174.990 0.044 0.000 1.272 183 C CA -0.814 58.256 59.018 0.087 0.000 1.650 183 C CB 0.219 28.057 27.740 0.164 0.000 2.257 183 C HN 0.797 nan 8.230 nan 0.000 0.505 184 V N 2.641 122.570 119.914 0.024 0.000 3.012 184 V HA 0.866 4.987 4.120 0.002 0.000 0.307 184 V C -0.651 175.463 176.094 0.033 0.000 1.166 184 V CA -0.025 62.269 62.300 -0.011 0.000 0.974 184 V CB 2.233 33.997 31.823 -0.098 0.000 1.040 184 V HN 0.893 nan 8.190 nan 0.000 0.428 185 S N 6.320 122.025 115.700 0.009 0.000 2.472 185 S HA 0.703 5.175 4.470 0.002 0.000 0.303 185 S C -0.099 174.499 174.600 -0.002 0.000 1.099 185 S CA -0.794 57.428 58.200 0.037 0.000 1.077 185 S CB 1.526 64.728 63.200 0.003 0.000 1.031 185 S HN 0.823 nan 8.310 nan 0.000 0.487 186 M N 4.194 123.821 119.600 0.045 0.000 2.869 186 M HA 0.294 4.776 4.480 0.002 0.000 0.353 186 M C 1.264 177.546 176.300 -0.030 0.000 1.224 186 M CA 0.439 55.715 55.300 -0.041 0.000 0.917 186 M CB -0.375 32.183 32.600 -0.070 0.000 1.322 186 M HN 1.113 nan 8.290 nan 0.000 0.516 187 G N 1.581 110.364 108.800 -0.028 0.000 2.490 187 G HA2 -0.252 3.710 3.960 0.002 0.000 0.214 187 G HA3 -0.252 3.710 3.960 0.002 0.000 0.214 187 G C 0.146 175.027 174.900 -0.031 0.000 1.151 187 G CA 0.117 45.193 45.100 -0.040 0.000 0.684 187 G HN 0.545 nan 8.290 nan 0.000 0.518 188 N N 2.432 121.119 118.700 -0.020 0.000 2.472 188 N HA 0.663 5.404 4.740 0.002 0.000 0.289 188 N C -3.026 172.384 175.510 -0.167 0.000 1.156 188 N CA -2.099 50.897 53.050 -0.090 0.000 0.940 188 N CB 1.975 40.399 38.487 -0.105 0.000 1.200 188 N HN 0.352 nan 8.380 nan 0.000 0.511 189 P HA 0.260 nan 4.420 nan 0.000 0.284 189 P C -1.040 175.872 177.300 -0.646 0.000 1.253 189 P CA 0.131 63.056 63.100 -0.292 0.000 0.800 189 P CB 0.777 32.377 31.700 -0.168 0.000 0.961 190 H N 0.669 119.632 119.070 -0.179 0.000 2.771 190 H HA 0.274 4.831 4.556 0.002 0.000 0.361 190 H C -0.633 174.538 175.328 -0.261 0.000 1.108 190 H CA -0.449 55.459 56.048 -0.233 0.000 1.201 190 H CB 2.074 31.722 29.762 -0.190 0.000 1.681 190 H HN 0.453 nan 8.280 nan 0.000 0.534 191 C N 5.751 124.883 119.300 -0.280 0.000 2.293 191 C HA 0.557 5.018 4.460 0.002 0.000 0.323 191 C C -0.524 174.280 174.990 -0.309 0.000 1.240 191 C CA -0.527 58.323 59.018 -0.279 0.000 1.497 191 C CB -1.859 25.598 27.740 -0.473 0.000 2.171 191 C HN 0.544 nan 8.230 nan 0.000 0.465 192 I N 5.044 125.487 120.570 -0.211 0.000 2.377 192 I HA 0.565 4.736 4.170 0.002 0.000 0.293 192 I C 0.588 176.531 176.117 -0.290 0.000 0.987 192 I CA 0.361 61.469 61.300 -0.319 0.000 1.185 192 I CB 1.957 39.817 38.000 -0.232 0.000 1.341 192 I HN 0.617 nan 8.210 nan 0.000 0.455 193 T N 4.988 119.269 114.554 -0.454 0.000 2.893 193 T HA 0.536 4.888 4.350 0.002 0.000 0.293 193 T C -0.160 174.372 174.700 -0.280 0.000 1.027 193 T CA -0.249 61.747 62.100 -0.173 0.000 0.988 193 T CB 0.534 69.429 68.868 0.045 0.000 1.043 193 T HN 0.308 nan 8.240 nan 0.000 0.461 194 F N 2.779 122.816 119.950 0.145 0.000 2.639 194 F HA 0.593 5.122 4.527 0.002 0.000 0.302 194 F C 1.446 177.349 175.800 0.172 0.000 1.097 194 F CA 0.185 58.267 58.000 0.136 0.000 1.294 194 F CB 0.815 39.866 39.000 0.087 0.000 1.027 194 F HN 0.934 nan 8.300 nan 0.000 0.550 195 G N -0.014 109.012 108.800 0.376 0.000 2.359 195 G HA2 0.073 4.035 3.960 0.002 0.000 0.314 195 G HA3 0.073 4.035 3.960 0.002 0.000 0.314 195 G C -1.304 173.672 174.900 0.128 0.000 1.364 195 G CA -1.370 43.875 45.100 0.242 0.000 0.978 195 G HN -0.059 nan 8.290 nan 0.000 0.615 196 K N 0.179 120.412 120.400 -0.278 0.000 2.219 196 K HA 0.328 4.650 4.320 0.002 0.000 0.258 196 K C 0.685 177.212 176.600 -0.122 0.000 1.008 196 K CA -0.398 55.625 56.287 -0.439 0.000 0.928 196 K CB 0.856 32.934 32.500 -0.703 0.000 0.983 196 K HN 0.576 nan 8.250 nan 0.000 0.484 197 K N 0.750 121.113 120.400 -0.062 0.000 2.447 197 K HA -0.033 4.288 4.320 0.002 0.000 0.281 197 K C 0.471 177.051 176.600 -0.034 0.000 1.031 197 K CA 0.927 57.214 56.287 0.001 0.000 1.019 197 K CB 0.033 32.549 32.500 0.027 0.000 0.918 197 K HN 0.758 nan 8.250 nan 0.000 0.476 198 G N 2.579 111.372 108.800 -0.012 0.000 2.179 198 G HA2 -0.239 3.723 3.960 0.002 0.000 0.257 198 G HA3 -0.239 3.723 3.960 0.002 0.000 0.257 198 G C 0.239 175.118 174.900 -0.036 0.000 1.010 198 G CA 0.154 45.243 45.100 -0.018 0.000 0.736 198 G HN 0.946 nan 8.290 nan 0.000 0.513 199 G N -0.464 108.308 108.800 -0.047 0.000 2.597 199 G HA2 0.839 4.801 3.960 0.002 0.000 0.317 199 G HA3 0.839 4.801 3.960 0.002 0.000 0.317 199 G C -1.302 173.582 174.900 -0.027 0.000 1.230 199 G CA -0.459 44.603 45.100 -0.063 0.000 0.996 199 G HN 0.339 nan 8.290 nan 0.000 0.490 200 P HA 0.239 nan 4.420 nan 0.000 0.277 200 P C -0.544 176.771 177.300 0.026 0.000 1.271 200 P CA -0.740 62.361 63.100 0.001 0.000 0.795 200 P CB 0.861 32.558 31.700 -0.004 0.000 1.101 201 N N -0.431 118.296 118.700 0.044 0.000 2.381 201 N HA 0.134 4.875 4.740 0.002 0.000 0.241 201 N C 0.180 175.736 175.510 0.076 0.000 1.279 201 N CA 0.000 53.098 53.050 0.080 0.000 0.896 201 N CB -0.012 38.519 38.487 0.074 0.000 1.118 201 N HN 0.327 nan 8.380 nan 0.000 0.438 202 L N 1.163 122.454 121.223 0.112 0.000 2.379 202 L HA 0.320 4.661 4.340 0.002 0.000 0.269 202 L C 0.826 177.741 176.870 0.075 0.000 1.084 202 L CA -0.461 54.441 54.840 0.103 0.000 0.802 202 L CB 0.705 42.861 42.059 0.163 0.000 1.175 202 L HN 0.155 nan 8.230 nan 0.000 0.448 203 K N 2.307 122.738 120.400 0.053 0.000 2.419 203 K HA 0.144 4.466 4.320 0.002 0.000 0.244 203 K C 0.865 177.482 176.600 0.028 0.000 1.045 203 K CA -0.166 56.141 56.287 0.033 0.000 1.004 203 K CB 1.565 34.077 32.500 0.020 0.000 1.376 203 K HN 0.584 nan 8.250 nan 0.000 0.460 204 V N -1.100 118.835 119.914 0.035 0.000 2.453 204 V HA -0.256 3.866 4.120 0.002 0.000 0.252 204 V C 1.173 177.257 176.094 -0.017 0.000 1.068 204 V CA 1.614 63.925 62.300 0.018 0.000 1.070 204 V CB -0.226 31.625 31.823 0.047 0.000 0.664 204 V HN 0.408 nan 8.190 nan 0.000 0.461 205 D N 0.507 120.904 120.400 -0.005 0.000 2.310 205 D HA -0.093 4.549 4.640 0.002 0.000 0.212 205 D C 1.633 177.921 176.300 -0.020 0.000 0.965 205 D CA 1.356 55.349 54.000 -0.011 0.000 0.879 205 D CB -0.272 40.527 40.800 -0.001 0.000 0.921 205 D HN 0.555 nan 8.370 nan 0.000 0.510 206 D N -0.216 120.173 120.400 -0.018 0.000 2.347 206 D HA 0.046 4.687 4.640 0.002 0.000 0.213 206 D C 0.790 177.068 176.300 -0.037 0.000 0.985 206 D CA 0.029 54.018 54.000 -0.018 0.000 0.879 206 D CB 0.382 41.179 40.800 -0.006 0.000 0.919 206 D HN 0.228 nan 8.370 nan 0.000 0.526 207 L N 0.901 122.081 121.223 -0.072 0.000 2.439 207 L HA 0.113 4.454 4.340 0.002 0.000 0.269 207 L C 0.878 177.671 176.870 -0.129 0.000 1.179 207 L CA -0.049 54.712 54.840 -0.131 0.000 0.828 207 L CB 0.424 42.300 42.059 -0.305 0.000 1.106 207 L HN -0.155 nan 8.230 nan 0.000 0.467 208 N N 2.242 120.866 118.700 -0.126 0.000 2.801 208 N HA 0.210 4.951 4.740 0.002 0.000 0.235 208 N C 0.974 176.380 175.510 -0.173 0.000 1.069 208 N CA -0.378 52.609 53.050 -0.105 0.000 0.946 208 N CB 0.558 39.005 38.487 -0.066 0.000 1.212 208 N HN 0.647 nan 8.380 nan 0.000 0.509 209 L N 3.117 124.236 121.223 -0.173 0.000 2.046 209 L HA -0.065 4.276 4.340 0.002 0.000 0.208 209 L C -0.728 175.910 176.870 -0.387 0.000 1.077 209 L CA 1.373 56.082 54.840 -0.218 0.000 0.747 209 L CB -1.375 40.715 42.059 0.051 0.000 0.896 209 L HN 0.477 nan 8.230 nan 0.000 0.432 210 P HA -0.164 nan 4.420 nan 0.000 0.221 210 P C 1.432 178.522 177.300 -0.350 0.000 1.145 210 P CA 1.165 64.090 63.100 -0.291 0.000 0.795 210 P CB 0.113 31.806 31.700 -0.010 0.000 0.775 211 E N -0.720 119.327 120.200 -0.254 0.000 2.045 211 E HA -0.043 4.309 4.350 0.002 0.000 0.190 211 E C 1.787 178.269 176.600 -0.197 0.000 0.968 211 E CA 0.705 57.000 56.400 -0.174 0.000 0.813 211 E CB -0.575 29.069 29.700 -0.093 0.000 0.780 211 E HN 0.084 nan 8.360 nan 0.000 0.455 212 I N 0.882 121.334 120.570 -0.197 0.000 2.406 212 I HA 0.002 4.174 4.170 0.002 0.000 0.249 212 I C 2.072 178.112 176.117 -0.128 0.000 1.122 212 I CA 1.488 62.735 61.300 -0.088 0.000 1.431 212 I CB -0.579 37.401 38.000 -0.032 0.000 1.087 212 I HN 0.129 nan 8.210 nan 0.000 0.424 213 G N 1.424 109.925 108.800 -0.498 0.000 2.553 213 G HA2 -0.236 3.726 3.960 0.002 0.000 0.218 213 G HA3 -0.236 3.726 3.960 0.002 0.000 0.218 213 G C -0.430 174.017 174.900 -0.754 0.000 1.195 213 G CA 1.156 45.728 45.100 -0.880 0.000 0.779 213 G HN 0.321 nan 8.290 nan 0.000 0.577 214 P HA -0.021 nan 4.420 nan 0.000 0.219 214 P C 1.639 179.002 177.300 0.105 0.000 1.146 214 P CA 1.290 64.351 63.100 -0.065 0.000 0.808 214 P CB -0.001 31.695 31.700 -0.007 0.000 0.779 215 K N -2.112 118.304 120.400 0.026 0.000 2.211 215 K HA -0.057 4.264 4.320 0.002 0.000 0.203 215 K C 1.686 178.333 176.600 0.079 0.000 1.050 215 K CA 1.127 57.439 56.287 0.042 0.000 0.945 215 K CB -0.384 32.098 32.500 -0.030 0.000 0.732 215 K HN 0.169 nan 8.250 nan 0.000 0.451 216 F N 1.178 121.126 119.950 -0.004 0.000 2.188 216 F HA -0.031 4.497 4.527 0.003 0.000 0.289 216 F C 2.516 178.337 175.800 0.035 0.000 1.082 216 F CA 0.855 58.859 58.000 0.007 0.000 1.282 216 F CB -0.246 38.660 39.000 -0.156 0.000 1.060 216 F HN 0.036 nan 8.300 nan 0.000 0.493 217 E N -0.282 120.036 120.200 0.197 0.000 2.086 217 E HA -0.263 4.088 4.350 0.002 0.000 0.200 217 E C 1.288 177.814 176.600 -0.123 0.000 1.012 217 E CA 1.758 58.160 56.400 0.002 0.000 0.812 217 E CB -0.168 29.548 29.700 0.027 0.000 0.743 217 E HN 0.461 nan 8.360 nan 0.000 0.453 218 H N -1.337 117.849 119.070 0.194 0.000 2.520 218 H HA 0.073 4.630 4.556 0.002 0.000 0.284 218 H C -0.235 175.192 175.328 0.166 0.000 1.037 218 H CA -0.041 56.099 56.048 0.154 0.000 1.168 218 H CB -0.394 29.426 29.762 0.096 0.000 1.497 218 H HN 0.258 nan 8.280 nan 0.000 0.547 219 H N 2.282 121.483 119.070 0.217 0.000 2.972 219 H HA -0.068 4.490 4.556 0.002 0.000 0.343 219 H C 1.572 176.965 175.328 0.108 0.000 1.054 219 H CA 0.523 56.662 56.048 0.152 0.000 1.412 219 H CB 0.983 30.857 29.762 0.188 0.000 1.385 219 H HN 0.457 nan 8.280 nan 0.000 0.600 220 E N 3.801 123.951 120.200 -0.084 0.000 2.267 220 E HA -0.203 4.149 4.350 0.002 0.000 0.197 220 E C 0.968 177.597 176.600 0.048 0.000 0.998 220 E CA 0.911 57.300 56.400 -0.019 0.000 0.830 220 E CB -0.009 29.616 29.700 -0.125 0.000 0.751 220 E HN 0.599 nan 8.360 nan 0.000 0.491 221 M N 0.281 119.981 119.600 0.166 0.000 2.618 221 M HA 0.140 4.622 4.480 0.002 0.000 0.240 221 M C -0.285 175.632 176.300 -0.637 0.000 1.123 221 M CA 0.510 55.632 55.300 -0.296 0.000 1.060 221 M CB -0.268 31.994 32.600 -0.564 0.000 1.535 221 M HN 0.027 nan 8.290 nan 0.000 0.507 222 F N 0.082 120.092 119.950 0.100 0.000 2.451 222 F HA 0.356 4.885 4.527 0.003 0.000 0.367 222 F C -1.695 174.130 175.800 0.042 0.000 1.100 222 F CA -2.446 55.582 58.000 0.045 0.000 1.171 222 F CB 0.457 39.476 39.000 0.032 0.000 1.405 222 F HN -0.041 nan 8.300 nan 0.000 0.482 223 P HA -0.188 nan 4.420 nan 0.000 0.217 223 P C 1.039 178.395 177.300 0.093 0.000 1.148 223 P CA 1.376 64.529 63.100 0.088 0.000 0.828 223 P CB 0.379 32.110 31.700 0.052 0.000 0.783 224 A N -2.018 120.863 122.820 0.102 0.000 2.545 224 A HA 0.273 4.594 4.320 0.002 0.000 0.277 224 A C 0.270 177.885 177.584 0.051 0.000 1.301 224 A CA -0.263 51.812 52.037 0.063 0.000 0.935 224 A CB -0.525 18.497 19.000 0.038 0.000 1.093 224 A HN -0.044 nan 8.150 nan 0.000 0.519 225 R N -2.361 118.197 120.500 0.097 0.000 3.917 225 R HA -0.115 4.227 4.340 0.002 0.000 0.464 225 R C -0.231 176.039 176.300 -0.050 0.000 0.241 225 R CA 0.939 57.063 56.100 0.041 0.000 1.459 225 R CB -1.372 28.899 30.300 -0.048 0.000 1.084 225 R HN 0.530 nan 8.270 nan 0.000 0.525 226 T N -0.576 113.861 114.554 -0.195 0.000 2.840 226 T HA 0.362 4.714 4.350 0.002 0.000 0.317 226 T C -1.496 173.004 174.700 -0.333 0.000 1.401 226 T CA -0.879 60.990 62.100 -0.386 0.000 1.028 226 T CB 1.342 69.680 68.868 -0.884 0.000 1.317 226 T HN 0.479 nan 8.240 nan 0.000 0.495 227 N N 1.598 120.058 118.700 -0.400 0.000 2.509 227 N HA 0.512 5.254 4.740 0.002 0.000 0.287 227 N C -0.909 174.422 175.510 -0.297 0.000 1.121 227 N CA -0.183 52.689 53.050 -0.296 0.000 0.977 227 N CB 1.647 39.929 38.487 -0.342 0.000 1.167 227 N HN 0.572 nan 8.380 nan 0.000 0.476 228 T N 1.304 115.717 114.554 -0.235 0.000 2.879 228 T HA 0.335 4.686 4.350 0.002 0.000 0.290 228 T C -0.694 173.704 174.700 -0.503 0.000 0.993 228 T CA -0.634 61.178 62.100 -0.480 0.000 0.975 228 T CB 1.382 69.846 68.868 -0.674 0.000 0.981 228 T HN 0.301 nan 8.240 nan 0.000 0.439 229 E N 1.814 121.662 120.200 -0.588 0.000 2.158 229 E HA 0.545 4.897 4.350 0.002 0.000 0.271 229 E C -1.128 175.053 176.600 -0.698 0.000 0.911 229 E CA -0.460 55.671 56.400 -0.449 0.000 0.767 229 E CB 1.074 30.609 29.700 -0.275 0.000 1.120 229 E HN 0.455 nan 8.360 nan 0.000 0.405 230 F N 1.951 121.751 119.950 -0.250 0.000 2.404 230 F HA 0.477 5.005 4.527 0.002 0.000 0.354 230 F C -0.178 175.500 175.800 -0.203 0.000 1.122 230 F CA -0.919 56.945 58.000 -0.227 0.000 1.080 230 F CB 0.995 39.904 39.000 -0.151 0.000 1.131 230 F HN 0.115 nan 8.300 nan 0.000 0.471 231 V N 2.402 122.222 119.914 -0.157 0.000 2.680 231 V HA 0.426 4.548 4.120 0.002 0.000 0.309 231 V C -0.669 175.453 176.094 0.047 0.000 1.052 231 V CA -1.016 61.193 62.300 -0.153 0.000 0.908 231 V CB 2.010 33.543 31.823 -0.485 0.000 1.001 231 V HN 0.734 nan 8.190 nan 0.000 0.431 232 E N 2.611 122.866 120.200 0.092 0.000 2.185 232 E HA 0.522 4.873 4.350 0.002 0.000 0.261 232 E C -1.496 175.171 176.600 0.113 0.000 0.879 232 E CA -0.524 55.945 56.400 0.115 0.000 0.756 232 E CB 1.979 31.713 29.700 0.057 0.000 1.152 232 E HN 0.506 nan 8.360 nan 0.000 0.416 233 V N 6.952 126.959 119.914 0.155 0.000 2.455 233 V HA 0.057 4.178 4.120 0.002 0.000 0.273 233 V C 1.185 177.297 176.094 0.029 0.000 1.045 233 V CA 0.150 62.514 62.300 0.107 0.000 0.976 233 V CB 0.903 32.785 31.823 0.099 0.000 0.993 233 V HN 0.843 nan 8.190 nan 0.000 0.475 234 L N 3.677 124.881 121.223 -0.031 0.000 2.298 234 L HA 0.207 4.548 4.340 0.002 0.000 0.209 234 L C 1.005 177.889 176.870 0.023 0.000 1.084 234 L CA 0.768 55.567 54.840 -0.068 0.000 0.816 234 L CB 0.275 42.151 42.059 -0.306 0.000 0.967 234 L HN 0.842 nan 8.230 nan 0.000 0.460 235 S N -2.101 113.640 115.700 0.068 0.000 2.636 235 S HA 0.310 4.781 4.470 0.002 0.000 0.268 235 S C 0.147 174.801 174.600 0.089 0.000 1.159 235 S CA -0.874 57.379 58.200 0.088 0.000 0.815 235 S CB 1.275 64.550 63.200 0.125 0.000 1.130 235 S HN -0.001 nan 8.310 nan 0.000 0.471 236 R N 0.641 121.183 120.500 0.070 0.000 2.328 236 R HA 0.064 4.405 4.340 0.002 0.000 0.207 236 R C 0.881 177.231 176.300 0.083 0.000 1.056 236 R CA 1.185 57.322 56.100 0.062 0.000 1.016 236 R CB -0.270 30.054 30.300 0.041 0.000 0.872 236 R HN 0.779 nan 8.270 nan 0.000 0.471 237 S N -1.606 114.158 115.700 0.107 0.000 2.937 237 S HA 0.099 4.571 4.470 0.002 0.000 0.252 237 S C -0.496 174.206 174.600 0.171 0.000 1.022 237 S CA -0.674 57.592 58.200 0.110 0.000 1.079 237 S CB 0.312 63.554 63.200 0.070 0.000 1.035 237 S HN 0.205 nan 8.310 nan 0.000 0.594 238 H N 0.768 119.873 119.070 0.057 0.000 3.181 238 H HA 0.648 5.205 4.556 0.002 0.000 0.331 238 H C -1.629 173.742 175.328 0.072 0.000 0.988 238 H CA -0.858 55.225 56.048 0.058 0.000 1.449 238 H CB 0.653 30.444 29.762 0.048 0.000 1.749 238 H HN 0.318 nan 8.280 nan 0.000 0.501 239 L N 4.014 125.334 121.223 0.162 0.000 2.362 239 L HA 0.524 4.866 4.340 0.002 0.000 0.271 239 L C -0.178 176.693 176.870 0.001 0.000 1.002 239 L CA -0.929 53.946 54.840 0.057 0.000 0.818 239 L CB 2.398 44.532 42.059 0.126 0.000 1.298 239 L HN 0.401 nan 8.230 nan 0.000 0.420 240 K N 3.343 123.723 120.400 -0.033 0.000 2.221 240 K HA 0.803 5.124 4.320 0.002 0.000 0.258 240 K C -1.047 175.561 176.600 0.012 0.000 0.944 240 K CA -0.617 55.657 56.287 -0.021 0.000 0.823 240 K CB 1.793 34.261 32.500 -0.052 0.000 1.113 240 K HN 0.625 nan 8.250 nan 0.000 0.431 241 M N 0.850 120.462 119.600 0.021 0.000 2.622 241 M HA 0.577 5.059 4.480 0.002 0.000 0.276 241 M C -1.527 174.800 176.300 0.045 0.000 1.265 241 M CA -0.666 54.648 55.300 0.023 0.000 0.850 241 M CB 2.061 34.657 32.600 -0.007 0.000 1.720 241 M HN 0.408 nan 8.290 nan 0.000 0.465 242 R N 0.387 120.938 120.500 0.084 0.000 2.771 242 R HA 0.921 5.262 4.340 0.002 0.000 0.274 242 R C -1.858 174.546 176.300 0.174 0.000 0.987 242 R CA -1.145 55.020 56.100 0.108 0.000 0.908 242 R CB 2.813 33.168 30.300 0.091 0.000 1.213 242 R HN 0.761 nan 8.270 nan 0.000 0.468 243 V N 2.066 122.071 119.914 0.152 0.000 2.841 243 V HA 0.562 4.683 4.120 0.002 0.000 0.310 243 V C -1.654 174.563 176.094 0.206 0.000 1.090 243 V CA -0.667 61.719 62.300 0.144 0.000 0.930 243 V CB 2.467 34.309 31.823 0.031 0.000 1.014 243 V HN 0.808 nan 8.190 nan 0.000 0.425 244 W N 6.438 127.764 121.300 0.043 0.000 2.336 244 W HA 0.539 5.201 4.660 0.003 0.000 0.315 244 W C -0.530 175.960 176.519 -0.048 0.000 1.016 244 W CA -0.502 56.856 57.345 0.022 0.000 1.318 244 W CB 1.522 31.027 29.460 0.076 0.000 1.247 244 W HN 0.717 nan 8.180 nan 0.000 0.414 245 E N 3.818 123.754 120.200 -0.440 0.000 2.301 245 E HA 0.132 4.483 4.350 0.002 0.000 0.275 245 E C 0.145 176.524 176.600 -0.368 0.000 1.030 245 E CA -0.626 55.583 56.400 -0.318 0.000 0.852 245 E CB 1.695 31.249 29.700 -0.243 0.000 1.060 245 E HN 0.330 nan 8.360 nan 0.000 0.401 246 R N 1.251 121.619 120.500 -0.220 0.000 2.538 246 R HA -0.001 4.341 4.340 0.002 0.000 0.282 246 R C 0.827 177.035 176.300 -0.153 0.000 1.009 246 R CA 1.169 57.165 56.100 -0.173 0.000 1.063 246 R CB -0.095 30.110 30.300 -0.158 0.000 0.945 246 R HN 0.828 nan 8.270 nan 0.000 0.414 247 G N 2.328 111.058 108.800 -0.116 0.000 2.186 247 G HA2 -0.373 3.588 3.960 0.002 0.000 0.266 247 G HA3 -0.373 3.588 3.960 0.002 0.000 0.266 247 G C 0.426 175.259 174.900 -0.112 0.000 0.982 247 G CA 0.627 45.684 45.100 -0.071 0.000 0.670 247 G HN 0.891 nan 8.290 nan 0.000 0.533 248 A N -1.697 120.987 122.820 -0.227 0.000 2.530 248 A HA 0.697 5.018 4.320 0.002 0.000 0.214 248 A C 2.117 179.446 177.584 -0.424 0.000 1.352 248 A CA 1.562 53.455 52.037 -0.240 0.000 1.035 248 A CB 0.094 18.992 19.000 -0.170 0.000 1.296 248 A HN 2.486 nan 8.150 nan 0.000 0.563 249 G N -0.006 108.324 108.800 -0.784 0.000 2.553 249 G HA2 0.248 4.210 3.960 0.002 0.000 0.242 249 G HA3 0.248 4.210 3.960 0.002 0.000 0.242 249 G C 0.466 174.717 174.900 -1.082 0.000 1.277 249 G CA -0.163 44.058 45.100 -1.466 0.000 0.910 249 G HN 1.809 nan 8.290 nan 0.000 0.576 250 A N 1.157 123.561 122.820 -0.693 0.000 2.805 250 A HA 0.659 4.980 4.320 0.002 0.000 0.301 250 A C 1.076 178.586 177.584 -0.125 0.000 1.557 250 A CA 1.324 53.276 52.037 -0.141 0.000 1.254 250 A CB -1.054 18.042 19.000 0.161 0.000 1.114 250 A HN 2.126 nan 8.150 nan 0.000 0.553 251 T N -0.477 113.995 114.554 -0.138 0.000 2.847 251 T HA 0.464 4.815 4.350 0.002 0.000 0.279 251 T C 1.056 175.726 174.700 -0.049 0.000 0.984 251 T CA -0.679 61.357 62.100 -0.106 0.000 0.988 251 T CB 0.642 69.443 68.868 -0.111 0.000 1.040 251 T HN 0.292 nan 8.240 nan 0.000 0.528 252 L N 0.482 121.677 121.223 -0.046 0.000 2.478 252 L HA 0.388 4.729 4.340 0.002 0.000 0.223 252 L C 1.175 178.050 176.870 0.008 0.000 1.140 252 L CA 0.431 55.260 54.840 -0.018 0.000 0.842 252 L CB -0.538 41.505 42.059 -0.028 0.000 0.953 252 L HN 0.967 nan 8.230 nan 0.000 0.452 253 A N -1.557 121.270 122.820 0.012 0.000 2.583 253 A HA 0.515 4.836 4.320 0.002 0.000 0.292 253 A C -1.819 175.791 177.584 0.042 0.000 1.045 253 A CA -0.634 51.424 52.037 0.035 0.000 0.672 253 A CB 1.290 20.326 19.000 0.061 0.000 1.283 253 A HN -0.067 nan 8.150 nan 0.000 0.419 254 C N 1.050 120.372 119.300 0.037 0.000 2.599 254 C HA 0.638 5.100 4.460 0.002 0.000 0.354 254 C C 1.421 176.417 174.990 0.010 0.000 1.092 254 C CA 0.385 59.426 59.018 0.040 0.000 1.280 254 C CB 0.466 28.223 27.740 0.029 0.000 1.829 254 C HN 1.703 nan 8.230 nan 0.000 0.454 255 G N 3.002 111.811 108.800 0.015 0.000 2.394 255 G HA2 -0.102 3.860 3.960 0.002 0.000 0.215 255 G HA3 -0.102 3.860 3.960 0.002 0.000 0.215 255 G C 1.522 176.374 174.900 -0.080 0.000 1.165 255 G CA 1.769 46.857 45.100 -0.020 0.000 0.784 255 G HN 0.972 nan 8.290 nan 0.000 0.535 256 T N -0.893 113.613 114.554 -0.081 0.000 2.867 256 T HA 0.055 4.406 4.350 0.002 0.000 0.268 256 T C 2.436 176.868 174.700 -0.446 0.000 1.057 256 T CA 1.554 63.549 62.100 -0.175 0.000 1.136 256 T CB -0.563 68.300 68.868 -0.009 0.000 0.874 256 T HN 0.222 nan 8.240 nan 0.000 0.466 257 G N 1.344 109.965 108.800 -0.299 0.000 2.418 257 G HA2 0.074 4.036 3.960 0.002 0.000 0.217 257 G HA3 0.074 4.036 3.960 0.002 0.000 0.217 257 G C 1.911 176.646 174.900 -0.275 0.000 1.158 257 G CA 0.741 45.626 45.100 -0.359 0.000 0.771 257 G HN 0.722 nan 8.290 nan 0.000 0.545 258 A N -0.121 122.602 122.820 -0.161 0.000 1.933 258 A HA -0.048 4.274 4.320 0.002 0.000 0.218 258 A C 2.567 180.075 177.584 -0.126 0.000 1.175 258 A CA 1.740 53.716 52.037 -0.101 0.000 0.628 258 A CB -0.903 18.073 19.000 -0.040 0.000 0.814 258 A HN 0.419 nan 8.150 nan 0.000 0.444 259 C N -1.141 118.053 119.300 -0.177 0.000 2.453 259 C HA 0.096 4.557 4.460 0.002 0.000 0.277 259 C C 3.326 178.157 174.990 -0.264 0.000 1.262 259 C CA 0.754 59.658 59.018 -0.189 0.000 1.718 259 C CB -1.267 26.348 27.740 -0.209 0.000 2.031 259 C HN 0.707 nan 8.230 nan 0.000 0.480 260 A N 1.332 123.929 122.820 -0.371 0.000 1.933 260 A HA -0.085 4.236 4.320 0.002 0.000 0.218 260 A C 1.998 179.441 177.584 -0.234 0.000 1.175 260 A CA 1.968 53.784 52.037 -0.369 0.000 0.628 260 A CB -0.608 18.059 19.000 -0.554 0.000 0.814 260 A HN 0.679 nan 8.150 nan 0.000 0.444 261 L N -2.182 118.925 121.223 -0.194 0.000 2.217 261 L HA 0.042 4.384 4.340 0.002 0.000 0.211 261 L C 1.979 178.859 176.870 0.018 0.000 1.107 261 L CA 1.367 56.146 54.840 -0.102 0.000 0.783 261 L CB -1.109 40.868 42.059 -0.138 0.000 0.919 261 L HN 0.002 nan 8.230 nan 0.000 0.442 262 V N -0.297 119.609 119.914 -0.012 0.000 2.358 262 V HA -0.199 3.922 4.120 0.002 0.000 0.246 262 V C 2.655 178.783 176.094 0.057 0.000 1.047 262 V CA 1.617 63.956 62.300 0.064 0.000 1.035 262 V CB -0.208 31.654 31.823 0.064 0.000 0.658 262 V HN 0.370 nan 8.190 nan 0.000 0.452 263 V N 0.431 120.264 119.914 -0.134 0.000 2.287 263 V HA -0.310 3.811 4.120 0.002 0.000 0.248 263 V C 2.718 178.778 176.094 -0.057 0.000 1.053 263 V CA 2.250 64.348 62.300 -0.338 0.000 1.027 263 V CB -1.145 30.259 31.823 -0.699 0.000 0.646 263 V HN 0.573 nan 8.190 nan 0.000 0.447 264 A N -0.179 122.644 122.820 0.004 0.000 1.902 264 A HA -0.126 4.195 4.320 0.002 0.000 0.217 264 A C 2.431 180.155 177.584 0.233 0.000 1.181 264 A CA 2.157 54.279 52.037 0.141 0.000 0.623 264 A CB -0.836 18.273 19.000 0.181 0.000 0.818 264 A HN 0.593 nan 8.150 nan 0.000 0.443 265 A N -0.606 122.391 122.820 0.294 0.000 1.902 265 A HA -0.016 4.306 4.320 0.002 0.000 0.217 265 A C 2.246 179.871 177.584 0.069 0.000 1.181 265 A CA 1.864 53.996 52.037 0.158 0.000 0.623 265 A CB -0.925 18.217 19.000 0.236 0.000 0.818 265 A HN 0.391 nan 8.150 nan 0.000 0.443 266 V N 0.101 120.115 119.914 0.167 0.000 2.307 266 V HA -0.242 3.879 4.120 0.002 0.000 0.245 266 V C 2.550 178.746 176.094 0.169 0.000 1.045 266 V CA 1.909 64.329 62.300 0.200 0.000 1.024 266 V CB -0.752 31.312 31.823 0.402 0.000 0.651 266 V HN 0.575 nan 8.190 nan 0.000 0.449 267 L N -0.320 121.024 121.223 0.202 0.000 2.131 267 L HA -0.178 4.163 4.340 0.002 0.000 0.210 267 L C 2.326 179.242 176.870 0.076 0.000 1.092 267 L CA 1.555 56.489 54.840 0.156 0.000 0.759 267 L CB -0.511 41.637 42.059 0.149 0.000 0.903 267 L HN 0.413 nan 8.230 nan 0.000 0.435 268 E N -0.313 119.904 120.200 0.029 0.000 2.489 268 E HA 0.034 4.386 4.350 0.002 0.000 0.193 268 E C 1.234 177.790 176.600 -0.073 0.000 1.057 268 E CA 0.443 56.817 56.400 -0.043 0.000 0.866 268 E CB 0.232 29.842 29.700 -0.150 0.000 0.916 268 E HN 0.538 nan 8.360 nan 0.000 0.500 269 G N 2.156 110.934 108.800 -0.036 0.000 2.160 269 G HA2 -0.351 3.610 3.960 0.002 0.000 0.251 269 G HA3 -0.351 3.610 3.960 0.002 0.000 0.251 269 G C 0.814 175.673 174.900 -0.068 0.000 1.008 269 G CA 0.564 45.644 45.100 -0.033 0.000 0.724 269 G HN 0.281 nan 8.290 nan 0.000 0.514 270 R N -0.362 120.063 120.500 -0.126 0.000 2.265 270 R HA 0.572 4.914 4.340 0.002 0.000 0.194 270 R C 1.157 177.419 176.300 -0.064 0.000 0.931 270 R CA 1.099 57.105 56.100 -0.158 0.000 1.032 270 R CB 0.437 30.507 30.300 -0.383 0.000 0.980 270 R HN 0.813 nan 8.270 nan 0.000 0.497 271 A N 0.270 123.083 122.820 -0.013 0.000 2.602 271 A HA 0.416 4.737 4.320 0.002 0.000 0.290 271 A C -1.583 176.039 177.584 0.063 0.000 1.114 271 A CA -0.946 51.115 52.037 0.041 0.000 0.683 271 A CB 1.341 20.389 19.000 0.079 0.000 1.281 271 A HN -0.097 nan 8.150 nan 0.000 0.416 272 D N -0.411 120.032 120.400 0.071 0.000 2.388 272 D HA 0.370 5.011 4.640 0.002 0.000 0.254 272 D C 0.918 177.283 176.300 0.108 0.000 1.111 272 D CA -0.423 53.618 54.000 0.070 0.000 0.993 272 D CB 0.869 41.699 40.800 0.049 0.000 1.118 272 D HN 0.523 nan 8.370 nan 0.000 0.502 273 R N -0.170 120.390 120.500 0.100 0.000 2.237 273 R HA -0.075 4.267 4.340 0.002 0.000 0.219 273 R C 0.650 177.045 176.300 0.159 0.000 1.080 273 R CA 0.826 57.019 56.100 0.154 0.000 0.995 273 R CB 0.126 30.464 30.300 0.063 0.000 0.875 273 R HN 0.167 nan 8.270 nan 0.000 0.462 274 K N 0.479 120.945 120.400 0.109 0.000 2.394 274 K HA 0.296 4.618 4.320 0.002 0.000 0.260 274 K C -1.547 175.108 176.600 0.092 0.000 0.967 274 K CA -0.487 55.860 56.287 0.100 0.000 0.855 274 K CB 1.219 33.759 32.500 0.066 0.000 1.101 274 K HN -0.050 nan 8.250 nan 0.000 0.433 275 C N 1.973 121.334 119.300 0.101 0.000 3.090 275 C HA 0.510 4.971 4.460 0.002 0.000 0.305 275 C C -0.600 174.445 174.990 0.091 0.000 1.292 275 C CA -0.699 58.380 59.018 0.102 0.000 1.482 275 C CB 2.262 30.078 27.740 0.126 0.000 1.897 275 C HN 0.809 nan 8.230 nan 0.000 0.469 276 T N 1.881 116.490 114.554 0.092 0.000 2.767 276 T HA 0.528 4.880 4.350 0.002 0.000 0.288 276 T C -0.443 174.360 174.700 0.171 0.000 0.963 276 T CA -0.152 61.995 62.100 0.078 0.000 1.019 276 T CB 0.869 69.715 68.868 -0.037 0.000 0.923 276 T HN 0.438 nan 8.240 nan 0.000 0.468 277 V N 4.139 124.133 119.914 0.133 0.000 2.384 277 V HA 0.325 4.447 4.120 0.002 0.000 0.287 277 V C -0.400 175.771 176.094 0.128 0.000 1.020 277 V CA -0.954 61.425 62.300 0.131 0.000 0.850 277 V CB 1.721 33.589 31.823 0.075 0.000 0.987 277 V HN 0.793 nan 8.190 nan 0.000 0.436 278 D N 5.013 125.498 120.400 0.142 0.000 2.317 278 D HA 0.563 5.204 4.640 0.002 0.000 0.234 278 D C -0.344 175.998 176.300 0.070 0.000 1.112 278 D CA -0.026 54.046 54.000 0.120 0.000 0.840 278 D CB 1.716 42.599 40.800 0.138 0.000 1.078 278 D HN 0.222 nan 8.370 nan 0.000 0.486 279 L N 3.708 124.967 121.223 0.061 0.000 2.332 279 L HA 0.393 4.734 4.340 0.002 0.000 0.269 279 L C -1.286 175.610 176.870 0.043 0.000 1.016 279 L CA -1.709 53.158 54.840 0.046 0.000 0.809 279 L CB 0.785 42.870 42.059 0.043 0.000 1.280 279 L HN 0.118 nan 8.230 nan 0.000 0.447 280 P HA -0.153 nan 4.420 nan 0.000 0.216 280 P C 1.153 178.469 177.300 0.026 0.000 1.154 280 P CA 1.432 64.547 63.100 0.026 0.000 0.865 280 P CB 0.195 31.906 31.700 0.018 0.000 0.789 281 G N -2.387 106.431 108.800 0.030 0.000 2.985 281 G HA2 0.425 4.386 3.960 0.002 0.000 0.209 281 G HA3 0.425 4.386 3.960 0.002 0.000 0.209 281 G C 0.560 175.492 174.900 0.053 0.000 1.165 281 G CA 0.499 45.619 45.100 0.034 0.000 0.776 281 G HN 0.613 nan 8.290 nan 0.000 0.541 282 G N -0.575 108.260 108.800 0.057 0.000 2.369 282 G HA2 0.336 4.297 3.960 0.002 0.000 0.293 282 G HA3 0.336 4.297 3.960 0.002 0.000 0.293 282 G C -3.473 171.468 174.900 0.069 0.000 1.301 282 G CA -0.535 44.604 45.100 0.065 0.000 0.913 282 G HN 0.097 nan 8.290 nan 0.000 0.540 283 P HA 0.703 nan 4.420 nan 0.000 0.287 283 P C -0.811 176.527 177.300 0.062 0.000 1.270 283 P CA -0.546 62.596 63.100 0.071 0.000 0.844 283 P CB 2.055 33.794 31.700 0.065 0.000 1.068 284 L N 1.569 122.829 121.223 0.062 0.000 2.381 284 L HA 0.434 4.775 4.340 0.002 0.000 0.268 284 L C 0.340 177.244 176.870 0.056 0.000 0.997 284 L CA -0.872 54.001 54.840 0.055 0.000 0.818 284 L CB 2.239 44.327 42.059 0.048 0.000 1.310 284 L HN 0.233 nan 8.230 nan 0.000 0.416 285 E N 3.774 124.007 120.200 0.055 0.000 2.146 285 E HA 0.471 4.823 4.350 0.002 0.000 0.282 285 E C -0.827 175.818 176.600 0.075 0.000 0.989 285 E CA -0.440 55.995 56.400 0.059 0.000 0.799 285 E CB 2.096 31.826 29.700 0.050 0.000 1.088 285 E HN 0.244 nan 8.360 nan 0.000 0.397 286 I N 1.840 122.461 120.570 0.084 0.000 2.509 286 I HA 0.352 4.523 4.170 0.002 0.000 0.293 286 I C 0.051 176.251 176.117 0.138 0.000 1.020 286 I CA -0.641 60.721 61.300 0.102 0.000 1.088 286 I CB 1.846 39.892 38.000 0.077 0.000 1.267 286 I HN 0.487 nan 8.210 nan 0.000 0.430 287 E N 5.411 125.728 120.200 0.194 0.000 2.274 287 E HA 0.216 4.567 4.350 0.002 0.000 0.269 287 E C -1.983 174.832 176.600 0.359 0.000 0.891 287 E CA -0.604 55.937 56.400 0.236 0.000 0.784 287 E CB 1.806 31.617 29.700 0.185 0.000 1.225 287 E HN 0.502 nan 8.360 nan 0.000 0.412 288 W N 6.704 128.071 121.300 0.112 0.000 2.295 288 W HA 0.368 5.030 4.660 0.002 0.000 0.333 288 W C -0.885 175.706 176.519 0.120 0.000 0.990 288 W CA -1.310 56.098 57.345 0.104 0.000 1.453 288 W CB 0.385 29.879 29.460 0.058 0.000 1.263 288 W HN 0.395 nan 8.180 nan 0.000 0.380 289 K N 4.137 124.710 120.400 0.288 0.000 2.339 289 K HA -0.037 4.284 4.320 0.002 0.000 0.286 289 K C 1.181 177.721 176.600 -0.100 0.000 1.050 289 K CA -0.064 56.277 56.287 0.090 0.000 0.956 289 K CB 1.357 33.975 32.500 0.197 0.000 0.990 289 K HN 0.578 nan 8.250 nan 0.000 0.475 290 Q N 2.375 122.057 119.800 -0.198 0.000 2.230 290 Q HA -0.175 4.167 4.340 0.002 0.000 0.202 290 Q C 0.650 176.590 176.000 -0.099 0.000 0.963 290 Q CA 1.487 57.142 55.803 -0.247 0.000 0.866 290 Q CB 0.316 28.916 28.738 -0.231 0.000 0.931 290 Q HN 0.543 nan 8.270 nan 0.000 0.452 291 E N 1.093 121.268 120.200 -0.042 0.000 2.118 291 E HA -0.190 4.161 4.350 0.002 0.000 0.195 291 E C 0.744 177.365 176.600 0.035 0.000 0.992 291 E CA 1.691 58.087 56.400 -0.007 0.000 0.804 291 E CB 0.112 29.809 29.700 -0.006 0.000 0.741 291 E HN 0.668 nan 8.360 nan 0.000 0.458 292 D N -2.843 117.615 120.400 0.096 0.000 2.516 292 D HA 0.040 4.681 4.640 0.002 0.000 0.241 292 D C 0.203 176.681 176.300 0.296 0.000 1.246 292 D CA 0.040 54.148 54.000 0.179 0.000 0.808 292 D CB -0.608 40.290 40.800 0.164 0.000 1.147 292 D HN 0.171 nan 8.370 nan 0.000 0.527 293 N N -0.531 118.300 118.700 0.217 0.000 2.936 293 N HA -0.219 4.522 4.740 0.002 0.000 0.236 293 N C -0.891 174.862 175.510 0.405 0.000 0.930 293 N CA 0.435 53.660 53.050 0.292 0.000 0.966 293 N CB -1.113 37.517 38.487 0.237 0.000 1.090 293 N HN 0.321 nan 8.380 nan 0.000 0.592 294 H N 0.537 119.755 119.070 0.245 0.000 2.551 294 H HA 0.516 5.073 4.556 0.002 0.000 0.358 294 H C 0.305 175.719 175.328 0.142 0.000 1.151 294 H CA 0.586 56.692 56.048 0.098 0.000 1.374 294 H CB 0.749 30.481 29.762 -0.049 0.000 1.473 294 H HN 0.118 nan 8.280 nan 0.000 0.574 295 I N 2.711 123.261 120.570 -0.034 0.000 2.433 295 I HA 0.206 4.378 4.170 0.002 0.000 0.292 295 I C -0.933 175.024 176.117 -0.268 0.000 1.001 295 I CA -0.648 60.655 61.300 0.004 0.000 1.119 295 I CB 0.981 38.930 38.000 -0.086 0.000 1.289 295 I HN 0.436 nan 8.210 nan 0.000 0.438 296 Y N 6.134 126.499 120.300 0.108 0.000 2.352 296 Y HA 0.580 5.131 4.550 0.002 0.000 0.339 296 Y C 0.058 175.987 175.900 0.049 0.000 0.992 296 Y CA -0.778 57.365 58.100 0.073 0.000 1.100 296 Y CB 1.786 40.287 38.460 0.069 0.000 1.192 296 Y HN 0.417 nan 8.280 nan 0.000 0.458 297 M N 3.422 123.095 119.600 0.121 0.000 2.259 297 M HA 0.557 5.038 4.480 0.002 0.000 0.304 297 M C -1.632 174.718 176.300 0.083 0.000 1.019 297 M CA -0.185 55.161 55.300 0.077 0.000 0.922 297 M CB 1.320 33.931 32.600 0.018 0.000 1.600 297 M HN 0.690 nan 8.290 nan 0.000 0.433 298 T N 3.473 118.074 114.554 0.079 0.000 2.807 298 T HA 0.882 5.234 4.350 0.002 0.000 0.279 298 T C -0.226 174.508 174.700 0.057 0.000 0.993 298 T CA -0.574 61.568 62.100 0.069 0.000 0.970 298 T CB 1.753 70.661 68.868 0.066 0.000 0.950 298 T HN 0.924 nan 8.240 nan 0.000 0.441 299 G N 2.958 111.790 108.800 0.054 0.000 2.495 299 G HA2 0.697 4.659 3.960 0.002 0.000 0.294 299 G HA3 0.697 4.659 3.960 0.002 0.000 0.294 299 G C -3.364 171.567 174.900 0.052 0.000 1.397 299 G CA -1.027 44.105 45.100 0.053 0.000 0.790 299 G HN 0.490 nan 8.290 nan 0.000 0.486 300 P HA 0.640 nan 4.420 nan 0.000 0.280 300 P C -0.837 176.480 177.300 0.029 0.000 1.272 300 P CA -0.319 62.807 63.100 0.044 0.000 0.819 300 P CB 2.149 33.877 31.700 0.047 0.000 1.122 301 A N 0.450 123.277 122.820 0.011 0.000 2.532 301 A HA 0.591 4.913 4.320 0.002 0.000 0.296 301 A C -1.226 176.367 177.584 0.015 0.000 1.058 301 A CA -0.454 51.584 52.037 0.002 0.000 0.729 301 A CB 1.267 20.293 19.000 0.043 0.000 1.285 301 A HN 0.424 nan 8.150 nan 0.000 0.396 302 E N 0.630 120.781 120.200 -0.082 0.000 2.331 302 E HA 0.631 4.983 4.350 0.002 0.000 0.275 302 E C -0.372 176.160 176.600 -0.113 0.000 0.895 302 E CA -0.496 55.864 56.400 -0.067 0.000 0.753 302 E CB 2.300 31.902 29.700 -0.163 0.000 1.216 302 E HN 1.020 nan 8.360 nan 0.000 0.434 303 A N 1.596 124.253 122.820 -0.272 0.000 2.371 303 A HA 0.429 4.750 4.320 0.002 0.000 0.257 303 A C 0.742 178.163 177.584 -0.272 0.000 1.089 303 A CA -0.253 51.350 52.037 -0.723 0.000 0.794 303 A CB 0.510 19.116 19.000 -0.656 0.000 1.029 303 A HN 0.380 nan 8.150 nan 0.000 0.488 304 V N 0.746 120.516 119.914 -0.239 0.000 2.996 304 V HA 0.325 4.446 4.120 0.002 0.000 0.235 304 V C 0.139 176.306 176.094 0.121 0.000 1.205 304 V CA 1.479 63.790 62.300 0.018 0.000 1.225 304 V CB -0.726 31.180 31.823 0.137 0.000 0.995 304 V HN 1.049 nan 8.190 nan 0.000 0.484 305 F N -0.721 119.181 119.950 -0.080 0.000 2.807 305 F HA 0.699 5.226 4.527 0.000 0.000 0.316 305 F C -1.467 174.286 175.800 -0.079 0.000 1.162 305 F CA -1.941 55.984 58.000 -0.124 0.000 0.910 305 F CB 1.149 40.059 39.000 -0.150 0.000 1.314 305 F HN 0.119 nan 8.300 nan 0.000 0.454 306 Y N -0.219 120.091 120.300 0.017 0.000 2.545 306 Y HA 1.033 5.581 4.550 -0.003 0.000 0.348 306 Y C -0.309 175.466 175.900 -0.208 0.000 1.002 306 Y CA -1.309 56.632 58.100 -0.264 0.000 1.039 306 Y CB 1.789 40.135 38.460 -0.190 0.000 1.271 306 Y HN 1.178 nan 8.280 nan 0.000 0.467 307 G N -0.077 108.386 108.800 -0.562 0.000 2.548 307 G HA2 0.543 4.504 3.960 0.002 0.000 0.301 307 G HA3 0.543 4.504 3.960 0.002 0.000 0.301 307 G C -1.936 172.729 174.900 -0.391 0.000 1.349 307 G CA -1.271 43.595 45.100 -0.390 0.000 0.792 307 G HN 0.672 nan 8.290 nan 0.000 0.481 308 S N -0.577 115.124 115.700 0.001 0.000 2.605 308 S HA 0.764 5.235 4.470 0.002 0.000 0.308 308 S C -0.039 174.682 174.600 0.203 0.000 1.113 308 S CA -0.167 58.083 58.200 0.083 0.000 1.049 308 S CB 1.454 64.695 63.200 0.067 0.000 1.001 308 S HN 1.337 nan 8.310 nan 0.000 0.480 309 A N 2.462 125.448 122.820 0.278 0.000 2.324 309 A HA 0.755 5.076 4.320 0.002 0.000 0.330 309 A C -0.471 177.164 177.584 0.085 0.000 1.165 309 A CA -0.694 51.470 52.037 0.212 0.000 0.813 309 A CB 0.539 19.656 19.000 0.195 0.000 1.197 309 A HN 0.754 nan 8.150 nan 0.000 0.484 310 L N 2.813 124.077 121.223 0.070 0.000 2.410 310 L HA 0.444 4.785 4.340 0.002 0.000 0.273 310 L C -0.440 176.454 176.870 0.040 0.000 1.152 310 L CA 0.548 55.414 54.840 0.045 0.000 0.855 310 L CB -0.148 41.938 42.059 0.045 0.000 1.129 310 L HN 0.641 nan 8.230 nan 0.000 0.463 311 L N 0.000 121.243 121.223 0.033 0.000 2.949 311 L HA 0.000 4.341 4.340 0.002 0.000 0.249 311 L CA 0.000 54.861 54.840 0.035 0.000 0.813 311 L CB 0.000 42.083 42.059 0.040 0.000 0.961 311 L HN 0.000 nan 8.230 nan 0.000 0.502