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 2im5_1_A DATA FIRST_RESID 3 DATA SEQUENCE IIRSILDTDL YKFTTGYAYA KLFPRAYGEF RFIDRNRQGF TEEFAELVRG DATA SEQUENCE EIRAMAALSL TRDEKEFLQR ELPYLPPIYI DFLDGFRFDP EEVTVSIDAQ DATA SEQUENCE GHLDIRAQGL LYRVTLWETP ILAVISELYY RFIGAEPDWK QVEEVTRSKG DATA SEQUENCE ELMREHRATF SIFGMRRRFS LEVEDRVTDI LKQYAGESLF GTSNVHLAHK DATA SEQUENCE HGLRVSGTHP HEWIQFHGAI YGYKMANYVA MEDWINVYDG DLGTVLTDTY DATA SEQUENCE TTDVFMRNFS KKHAMLFTSL RHDSGDPEIF IEKAVRRYEE LRVDPKIKYI DATA SEQUENCE IFSDSLTPQR AIEIQKLCAG RIKASFGIGT NLTNDVGGGV EPLNIVMKLW DATA SEQUENCE KCKMTAKDDW HYCVKLSDVD GKHTGEPEEI LLAMNTLGI 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 3 I HA 0.000 nan 4.170 nan 0.000 0.288 3 I C 0.000 176.117 176.117 0.001 0.000 1.063 3 I CA 0.000 61.305 61.300 0.008 0.000 1.566 3 I CB 0.000 38.004 38.000 0.007 0.000 1.214 4 I N 3.672 124.229 120.570 -0.023 0.000 2.322 4 I HA 0.217 4.388 4.170 0.002 0.000 0.292 4 I C 1.031 177.121 176.117 -0.045 0.000 1.060 4 I CA 0.380 61.657 61.300 -0.039 0.000 1.309 4 I CB 0.862 38.821 38.000 -0.069 0.000 1.415 4 I HN 0.275 nan 8.210 nan 0.000 0.492 5 R N 2.816 123.277 120.500 -0.066 0.000 2.254 5 R HA 0.158 4.499 4.340 0.002 0.000 0.193 5 R C 0.577 176.819 176.300 -0.098 0.000 0.929 5 R CA 0.181 56.238 56.100 -0.071 0.000 1.038 5 R CB 0.294 30.552 30.300 -0.068 0.000 1.009 5 R HN 0.552 nan 8.270 nan 0.000 0.512 6 S N -0.037 115.567 115.700 -0.160 0.000 2.500 6 S HA 0.360 4.831 4.470 0.002 0.000 0.301 6 S C 0.773 175.379 174.600 0.010 0.000 1.092 6 S CA -0.679 57.441 58.200 -0.134 0.000 1.030 6 S CB 1.478 64.447 63.200 -0.385 0.000 1.031 6 S HN 0.161 nan 8.310 nan 0.000 0.483 7 I N 4.331 124.962 120.570 0.102 0.000 2.916 7 I HA 0.043 4.214 4.170 0.002 0.000 0.267 7 I C 0.889 177.182 176.117 0.294 0.000 1.263 7 I CA 0.935 62.371 61.300 0.227 0.000 1.471 7 I CB 0.072 38.196 38.000 0.206 0.000 1.089 7 I HN 0.692 nan 8.210 nan 0.000 0.468 8 L N -0.429 120.941 121.223 0.244 0.000 2.607 8 L HA 0.084 4.425 4.340 0.002 0.000 0.228 8 L C 0.367 177.410 176.870 0.288 0.000 1.123 8 L CA -0.008 55.051 54.840 0.365 0.000 0.890 8 L CB -0.348 41.916 42.059 0.342 0.000 1.103 8 L HN 0.074 nan 8.230 nan 0.000 0.468 9 D N 1.292 121.785 120.400 0.155 0.000 2.551 9 D HA 0.133 4.774 4.640 0.002 0.000 0.223 9 D C 0.041 176.389 176.300 0.080 0.000 1.144 9 D CA 0.496 54.573 54.000 0.128 0.000 1.025 9 D CB 0.213 41.013 40.800 -0.000 0.000 1.085 9 D HN -0.009 nan 8.370 nan 0.000 0.506 10 T N 1.030 115.620 114.554 0.059 0.000 2.693 10 T HA 0.176 4.527 4.350 0.002 0.000 0.304 10 T C -1.545 173.091 174.700 -0.107 0.000 1.471 10 T CA -0.845 61.210 62.100 -0.076 0.000 0.993 10 T CB 0.925 69.655 68.868 -0.230 0.000 1.554 10 T HN -0.036 nan 8.240 nan 0.000 0.496 11 D N 1.808 122.061 120.400 -0.245 0.000 2.304 11 D HA 0.219 4.860 4.640 0.002 0.000 0.247 11 D C 1.288 177.415 176.300 -0.288 0.000 1.089 11 D CA -0.349 53.510 54.000 -0.234 0.000 0.910 11 D CB 1.773 42.360 40.800 -0.355 0.000 1.199 11 D HN 0.394 nan 8.370 nan 0.000 0.426 12 L N 4.054 125.259 121.223 -0.030 0.000 2.043 12 L HA -0.261 4.080 4.340 0.002 0.000 0.212 12 L C 2.209 179.123 176.870 0.074 0.000 1.075 12 L CA 1.732 56.639 54.840 0.112 0.000 0.752 12 L CB -0.992 41.189 42.059 0.203 0.000 0.891 12 L HN 0.611 nan 8.230 nan 0.000 0.432 13 Y N -1.089 119.214 120.300 0.005 0.000 2.384 13 Y HA -0.111 4.440 4.550 0.002 0.000 0.289 13 Y C 1.998 177.931 175.900 0.056 0.000 1.152 13 Y CA 1.127 59.242 58.100 0.025 0.000 1.258 13 Y CB -0.998 37.431 38.460 -0.050 0.000 0.979 13 Y HN 0.082 nan 8.280 nan 0.000 0.549 14 K N 0.175 120.283 120.400 -0.487 0.000 2.097 14 K HA -0.088 4.233 4.320 0.002 0.000 0.205 14 K C 1.653 178.228 176.600 -0.043 0.000 1.050 14 K CA 1.272 57.350 56.287 -0.347 0.000 0.938 14 K CB -0.575 31.569 32.500 -0.593 0.000 0.718 14 K HN 0.388 nan 8.250 nan 0.000 0.442 15 F N 1.391 121.401 119.950 0.100 0.000 2.187 15 F HA -0.109 4.419 4.527 0.002 0.000 0.295 15 F C 2.759 178.630 175.800 0.118 0.000 1.091 15 F CA 1.418 59.542 58.000 0.207 0.000 1.308 15 F CB -1.467 37.682 39.000 0.249 0.000 1.030 15 F HN 0.108 nan 8.300 nan 0.000 0.487 16 T N -3.416 111.328 114.554 0.318 0.000 2.821 16 T HA -0.140 4.211 4.350 0.002 0.000 0.267 16 T C 1.846 176.647 174.700 0.169 0.000 1.046 16 T CA 1.916 64.150 62.100 0.224 0.000 1.139 16 T CB -1.019 67.911 68.868 0.103 0.000 0.871 16 T HN 0.176 nan 8.240 nan 0.000 0.454 17 T N 1.156 115.823 114.554 0.188 0.000 2.942 17 T HA 0.180 4.531 4.350 0.002 0.000 0.265 17 T C 2.304 176.940 174.700 -0.108 0.000 1.062 17 T CA 0.858 62.954 62.100 -0.006 0.000 1.139 17 T CB -0.864 68.085 68.868 0.135 0.000 0.883 17 T HN 0.590 nan 8.240 nan 0.000 0.468 18 G N 0.396 109.285 108.800 0.149 0.000 2.418 18 G HA2 -0.252 3.709 3.960 0.002 0.000 0.217 18 G HA3 -0.252 3.709 3.960 0.002 0.000 0.217 18 G C 1.392 176.332 174.900 0.068 0.000 1.158 18 G CA 0.667 45.950 45.100 0.305 0.000 0.771 18 G HN 0.525 nan 8.290 nan 0.000 0.545 19 Y N 2.047 122.054 120.300 -0.489 0.000 2.263 19 Y HA 0.199 4.750 4.550 0.002 0.000 0.292 19 Y C 2.798 178.452 175.900 -0.410 0.000 1.130 19 Y CA 0.734 58.354 58.100 -0.799 0.000 1.179 19 Y CB -0.537 37.275 38.460 -1.080 0.000 0.998 19 Y HN 0.240 nan 8.280 nan 0.000 0.532 20 A N -0.222 122.232 122.820 -0.610 0.000 1.908 20 A HA -0.216 4.105 4.320 0.002 0.000 0.218 20 A C 1.972 179.439 177.584 -0.195 0.000 1.181 20 A CA 1.959 53.603 52.037 -0.655 0.000 0.627 20 A CB -1.396 17.088 19.000 -0.859 0.000 0.818 20 A HN 0.579 nan 8.150 nan 0.000 0.445 21 Y N -0.238 120.109 120.300 0.078 0.000 2.200 21 Y HA -0.018 4.533 4.550 0.002 0.000 0.290 21 Y C 2.949 178.850 175.900 0.001 0.000 1.137 21 Y CA 0.380 58.620 58.100 0.233 0.000 1.163 21 Y CB -1.028 37.584 38.460 0.253 0.000 0.988 21 Y HN 0.312 nan 8.280 nan 0.000 0.518 22 A N -0.034 122.784 122.820 -0.004 0.000 1.978 22 A HA -0.230 4.092 4.320 0.002 0.000 0.220 22 A C 2.306 179.689 177.584 -0.335 0.000 1.170 22 A CA 2.011 53.861 52.037 -0.311 0.000 0.636 22 A CB -0.567 18.230 19.000 -0.339 0.000 0.810 22 A HN 0.445 nan 8.150 nan 0.000 0.448 23 K N -0.602 119.521 120.400 -0.462 0.000 2.044 23 K HA 0.106 4.427 4.320 0.002 0.000 0.204 23 K C 1.714 178.106 176.600 -0.346 0.000 1.045 23 K CA 1.048 57.060 56.287 -0.458 0.000 0.951 23 K CB -0.195 31.850 32.500 -0.759 0.000 0.738 23 K HN 0.443 nan 8.250 nan 0.000 0.443 24 L N -0.362 120.627 121.223 -0.391 0.000 2.354 24 L HA 0.124 4.465 4.340 0.002 0.000 0.212 24 L C 0.296 176.672 176.870 -0.823 0.000 1.091 24 L CA 0.195 54.666 54.840 -0.616 0.000 0.828 24 L CB 0.344 41.933 42.059 -0.785 0.000 0.973 24 L HN 0.068 nan 8.230 nan 0.000 0.461 25 F N -0.440 119.584 119.950 0.123 0.000 2.623 25 F HA 0.303 4.831 4.527 0.002 0.000 0.361 25 F C -1.612 174.238 175.800 0.084 0.000 1.469 25 F CA -1.926 56.154 58.000 0.134 0.000 1.126 25 F CB -0.009 39.091 39.000 0.167 0.000 1.221 25 F HN -0.148 nan 8.300 nan 0.000 0.536 26 P HA -0.119 nan 4.420 nan 0.000 0.228 26 P C 0.913 178.308 177.300 0.158 0.000 1.151 26 P CA 1.193 64.320 63.100 0.045 0.000 0.770 26 P CB 0.272 31.898 31.700 -0.123 0.000 0.786 27 R N -0.803 119.790 120.500 0.155 0.000 2.334 27 R HA 0.342 4.683 4.340 0.002 0.000 0.212 27 R C 1.008 177.378 176.300 0.118 0.000 0.897 27 R CA -0.210 55.971 56.100 0.135 0.000 1.056 27 R CB 0.283 30.671 30.300 0.146 0.000 1.046 27 R HN 0.091 nan 8.270 nan 0.000 0.513 28 A N 0.852 123.755 122.820 0.138 0.000 2.445 28 A HA 0.251 4.572 4.320 0.002 0.000 0.242 28 A C -0.840 176.709 177.584 -0.059 0.000 1.075 28 A CA 0.315 52.424 52.037 0.121 0.000 0.777 28 A CB 0.118 19.181 19.000 0.105 0.000 1.013 28 A HN 0.172 nan 8.150 nan 0.000 0.493 29 Y N -0.494 119.819 120.300 0.020 0.000 2.562 29 Y HA 0.620 5.171 4.550 0.002 0.000 0.343 29 Y C 0.811 176.830 175.900 0.199 0.000 1.025 29 Y CA 0.251 58.388 58.100 0.063 0.000 1.082 29 Y CB 2.765 41.193 38.460 -0.053 0.000 1.264 29 Y HN 0.955 nan 8.280 nan 0.000 0.478 30 G N 0.909 110.002 108.800 0.488 0.000 2.704 30 G HA2 0.500 4.461 3.960 0.002 0.000 0.293 30 G HA3 0.500 4.461 3.960 0.002 0.000 0.293 30 G C -2.148 173.014 174.900 0.437 0.000 1.421 30 G CA -0.790 44.584 45.100 0.456 0.000 0.870 30 G HN 0.481 nan 8.290 nan 0.000 0.492 31 E N 0.530 120.870 120.200 0.233 0.000 2.218 31 E HA 0.548 4.899 4.350 0.002 0.000 0.263 31 E C -1.411 175.254 176.600 0.109 0.000 0.879 31 E CA -0.640 55.858 56.400 0.163 0.000 0.762 31 E CB 1.395 31.062 29.700 -0.054 0.000 1.166 31 E HN 0.235 nan 8.360 nan 0.000 0.415 32 F N 2.911 122.978 119.950 0.194 0.000 2.404 32 F HA 0.487 5.015 4.527 0.002 0.000 0.339 32 F C 0.602 176.488 175.800 0.143 0.000 1.105 32 F CA -0.580 57.548 58.000 0.213 0.000 1.087 32 F CB 1.412 40.547 39.000 0.226 0.000 1.143 32 F HN 0.241 nan 8.300 nan 0.000 0.491 33 R N 3.038 123.708 120.500 0.283 0.000 2.480 33 R HA 0.309 4.650 4.340 0.002 0.000 0.306 33 R C -1.211 175.184 176.300 0.159 0.000 0.958 33 R CA -0.966 55.207 56.100 0.121 0.000 0.861 33 R CB 1.999 32.217 30.300 -0.136 0.000 1.171 33 R HN 0.565 nan 8.270 nan 0.000 0.445 34 F N 4.605 124.558 119.950 0.004 0.000 2.443 34 F HA 0.332 4.860 4.527 0.002 0.000 0.353 34 F C -0.482 175.293 175.800 -0.041 0.000 1.101 34 F CA -0.155 57.843 58.000 -0.003 0.000 1.226 34 F CB 0.595 39.566 39.000 -0.049 0.000 1.140 34 F HN 0.268 nan 8.300 nan 0.000 0.557 35 I N 5.481 125.520 120.570 -0.886 0.000 2.500 35 I HA 0.138 4.309 4.170 0.002 0.000 0.286 35 I C -1.150 174.446 176.117 -0.868 0.000 1.063 35 I CA -0.706 60.202 61.300 -0.654 0.000 1.062 35 I CB 1.337 39.161 38.000 -0.293 0.000 1.223 35 I HN 0.485 nan 8.210 nan 0.000 0.435 36 D N 6.163 126.188 120.400 -0.626 0.000 2.428 36 D HA 0.244 4.885 4.640 0.002 0.000 0.221 36 D C 1.034 177.196 176.300 -0.231 0.000 1.123 36 D CA -0.265 53.525 54.000 -0.349 0.000 0.869 36 D CB 0.828 41.625 40.800 -0.006 0.000 1.032 36 D HN 0.369 nan 8.370 nan 0.000 0.506 37 R N 2.607 122.988 120.500 -0.199 0.000 2.357 37 R HA 0.019 4.360 4.340 0.002 0.000 0.202 37 R C 0.710 176.939 176.300 -0.119 0.000 1.047 37 R CA 0.551 56.567 56.100 -0.140 0.000 1.034 37 R CB -0.015 30.221 30.300 -0.105 0.000 0.875 37 R HN 0.494 nan 8.270 nan 0.000 0.473 38 N N 0.436 119.060 118.700 -0.126 0.000 2.205 38 N HA 0.098 4.839 4.740 0.002 0.000 0.201 38 N C -0.501 174.917 175.510 -0.153 0.000 1.128 38 N CA -0.268 52.715 53.050 -0.112 0.000 0.867 38 N CB 0.453 38.884 38.487 -0.093 0.000 0.996 38 N HN -0.031 nan 8.380 nan 0.000 0.503 39 R N 1.531 121.889 120.500 -0.237 0.000 3.322 39 R HA -0.196 4.145 4.340 0.002 0.000 0.253 39 R C -0.757 175.358 176.300 -0.308 0.000 0.987 39 R CA 0.488 56.303 56.100 -0.477 0.000 0.666 39 R CB -1.842 28.181 30.300 -0.462 0.000 1.072 39 R HN 0.493 nan 8.270 nan 0.000 0.447 40 Q N -0.264 119.430 119.800 -0.177 0.000 2.394 40 Q HA 0.263 4.604 4.340 0.002 0.000 0.248 40 Q C 1.026 176.926 176.000 -0.167 0.000 0.992 40 Q CA 0.410 56.085 55.803 -0.214 0.000 0.888 40 Q CB 0.812 29.314 28.738 -0.393 0.000 1.257 40 Q HN 0.390 nan 8.270 nan 0.000 0.462 41 G N 1.263 109.945 108.800 -0.196 0.000 2.390 41 G HA2 0.446 4.407 3.960 0.002 0.000 0.270 41 G HA3 0.446 4.407 3.960 0.002 0.000 0.270 41 G C -1.167 173.526 174.900 -0.346 0.000 1.211 41 G CA -0.236 44.815 45.100 -0.083 0.000 0.842 41 G HN 0.340 nan 8.290 nan 0.000 0.519 42 F N 0.134 120.100 119.950 0.025 0.000 2.563 42 F HA 0.552 5.080 4.527 0.001 0.000 0.316 42 F C 0.877 176.683 175.800 0.009 0.000 1.076 42 F CA -0.633 57.343 58.000 -0.039 0.000 0.921 42 F CB 2.699 41.671 39.000 -0.048 0.000 1.209 42 F HN 0.607 nan 8.300 nan 0.000 0.462 43 T N -1.918 112.772 114.554 0.227 0.000 2.944 43 T HA 0.291 4.642 4.350 0.002 0.000 0.284 43 T C 0.757 175.552 174.700 0.159 0.000 1.010 43 T CA -0.658 61.545 62.100 0.171 0.000 1.025 43 T CB 1.612 70.591 68.868 0.186 0.000 1.079 43 T HN 0.528 nan 8.240 nan 0.000 0.516 44 E N 0.506 120.769 120.200 0.104 0.000 2.204 44 E HA -0.149 4.202 4.350 0.002 0.000 0.195 44 E C 2.008 178.640 176.600 0.052 0.000 0.990 44 E CA 1.432 57.869 56.400 0.061 0.000 0.821 44 E CB -0.046 29.677 29.700 0.039 0.000 0.750 44 E HN 0.974 nan 8.360 nan 0.000 0.477 45 E N -0.708 119.551 120.200 0.098 0.000 2.152 45 E HA -0.160 4.191 4.350 0.002 0.000 0.192 45 E C 2.036 178.656 176.600 0.033 0.000 0.983 45 E CA 0.586 57.045 56.400 0.097 0.000 0.818 45 E CB -0.540 29.275 29.700 0.191 0.000 0.758 45 E HN 0.173 nan 8.360 nan 0.000 0.467 46 F N 2.023 121.865 119.950 -0.181 0.000 2.146 46 F HA 0.058 4.586 4.527 0.001 0.000 0.298 46 F C 2.390 178.033 175.800 -0.262 0.000 1.096 46 F CA 1.384 59.139 58.000 -0.409 0.000 1.275 46 F CB -0.440 38.250 39.000 -0.517 0.000 1.008 46 F HN 0.120 nan 8.300 nan 0.000 0.480 47 A N -0.175 122.589 122.820 -0.092 0.000 1.940 47 A HA -0.264 4.058 4.320 0.002 0.000 0.219 47 A C 2.058 179.499 177.584 -0.238 0.000 1.176 47 A CA 1.997 53.922 52.037 -0.188 0.000 0.631 47 A CB -0.912 18.036 19.000 -0.086 0.000 0.814 47 A HN 0.453 nan 8.150 nan 0.000 0.446 48 E N 0.143 120.242 120.200 -0.167 0.000 2.150 48 E HA -0.079 4.272 4.350 0.002 0.000 0.193 48 E C 1.811 178.294 176.600 -0.195 0.000 0.985 48 E CA 0.966 57.281 56.400 -0.143 0.000 0.814 48 E CB -0.397 29.260 29.700 -0.072 0.000 0.752 48 E HN 0.625 nan 8.360 nan 0.000 0.466 49 L N -0.651 120.404 121.223 -0.279 0.000 2.093 49 L HA -0.145 4.197 4.340 0.002 0.000 0.208 49 L C 2.344 178.989 176.870 -0.374 0.000 1.085 49 L CA 0.796 55.449 54.840 -0.311 0.000 0.755 49 L CB -0.404 41.408 42.059 -0.411 0.000 0.904 49 L HN 0.079 nan 8.230 nan 0.000 0.435 50 V N -0.212 119.394 119.914 -0.513 0.000 2.307 50 V HA -0.259 3.862 4.120 0.002 0.000 0.245 50 V C 2.600 178.517 176.094 -0.295 0.000 1.045 50 V CA 1.660 63.690 62.300 -0.449 0.000 1.024 50 V CB -0.612 30.899 31.823 -0.520 0.000 0.651 50 V HN 0.403 nan 8.190 nan 0.000 0.449 51 R N 0.137 120.483 120.500 -0.255 0.000 2.105 51 R HA -0.131 4.210 4.340 0.002 0.000 0.239 51 R C 2.449 178.662 176.300 -0.145 0.000 1.135 51 R CA 1.494 57.480 56.100 -0.190 0.000 0.967 51 R CB -0.813 29.394 30.300 -0.155 0.000 0.861 51 R HN 0.609 nan 8.270 nan 0.000 0.442 52 G N 1.027 109.743 108.800 -0.139 0.000 2.418 52 G HA2 -0.234 3.727 3.960 0.002 0.000 0.217 52 G HA3 -0.234 3.727 3.960 0.002 0.000 0.217 52 G C 1.219 176.065 174.900 -0.089 0.000 1.158 52 G CA 0.382 45.423 45.100 -0.098 0.000 0.771 52 G HN 0.202 nan 8.290 nan 0.000 0.545 53 E N 0.472 120.601 120.200 -0.118 0.000 2.106 53 E HA -0.031 4.321 4.350 0.002 0.000 0.192 53 E C 2.600 179.157 176.600 -0.073 0.000 0.984 53 E CA 0.393 56.735 56.400 -0.097 0.000 0.806 53 E CB -0.196 29.429 29.700 -0.125 0.000 0.750 53 E HN 0.510 nan 8.360 nan 0.000 0.458 54 I N 0.712 121.224 120.570 -0.096 0.000 2.226 54 I HA -0.258 3.913 4.170 0.002 0.000 0.245 54 I C 2.560 178.691 176.117 0.022 0.000 1.100 54 I CA 1.036 62.303 61.300 -0.056 0.000 1.374 54 I CB -0.176 37.707 38.000 -0.196 0.000 1.057 54 I HN 0.003 nan 8.210 nan 0.000 0.413 55 R N 0.631 121.121 120.500 -0.018 0.000 2.092 55 R HA -0.093 4.248 4.340 0.002 0.000 0.231 55 R C 2.431 178.747 176.300 0.026 0.000 1.119 55 R CA 1.321 57.430 56.100 0.015 0.000 0.970 55 R CB -0.402 29.890 30.300 -0.013 0.000 0.864 55 R HN 0.346 nan 8.270 nan 0.000 0.440 56 A N 1.072 123.892 122.820 -0.001 0.000 1.972 56 A HA -0.157 4.164 4.320 0.002 0.000 0.219 56 A C 2.083 179.672 177.584 0.007 0.000 1.169 56 A CA 1.264 53.299 52.037 -0.002 0.000 0.635 56 A CB -0.416 18.573 19.000 -0.019 0.000 0.810 56 A HN 0.211 nan 8.150 nan 0.000 0.446 57 M N -0.491 119.111 119.600 0.003 0.000 2.446 57 M HA -0.128 4.354 4.480 0.002 0.000 0.263 57 M C 2.228 178.571 176.300 0.072 0.000 1.066 57 M CA 0.989 56.266 55.300 -0.037 0.000 1.087 57 M CB -0.320 32.153 32.600 -0.210 0.000 1.406 57 M HN 0.483 nan 8.290 nan 0.000 0.459 58 A N 0.242 123.124 122.820 0.104 0.000 2.125 58 A HA 0.059 4.380 4.320 0.002 0.000 0.219 58 A C 2.224 179.840 177.584 0.053 0.000 1.156 58 A CA 1.596 53.697 52.037 0.105 0.000 0.671 58 A CB -0.577 18.474 19.000 0.084 0.000 0.794 58 A HN 0.504 nan 8.150 nan 0.000 0.459 59 A N -0.711 122.135 122.820 0.044 0.000 2.178 59 A HA 0.421 4.742 4.320 0.002 0.000 0.211 59 A C 0.855 178.459 177.584 0.032 0.000 1.157 59 A CA -0.238 51.813 52.037 0.024 0.000 0.780 59 A CB -0.295 18.713 19.000 0.014 0.000 0.828 59 A HN 0.425 nan 8.150 nan 0.000 0.476 60 L N 1.535 122.802 121.223 0.072 0.000 2.456 60 L HA 0.301 4.642 4.340 0.002 0.000 0.272 60 L C 0.442 177.355 176.870 0.071 0.000 1.189 60 L CA 0.145 55.040 54.840 0.092 0.000 0.846 60 L CB 0.768 42.936 42.059 0.181 0.000 1.111 60 L HN 0.403 nan 8.230 nan 0.000 0.475 61 S N 2.705 118.433 115.700 0.046 0.000 2.535 61 S HA 0.423 4.894 4.470 0.002 0.000 0.272 61 S C -0.952 173.655 174.600 0.013 0.000 1.149 61 S CA -1.017 57.190 58.200 0.013 0.000 0.888 61 S CB 1.470 64.660 63.200 -0.016 0.000 1.110 61 S HN 0.420 nan 8.310 nan 0.000 0.463 62 L N 3.695 124.913 121.223 -0.010 0.000 2.513 62 L HA 0.381 4.722 4.340 0.002 0.000 0.272 62 L C 0.942 177.805 176.870 -0.012 0.000 1.187 62 L CA 0.930 55.760 54.840 -0.017 0.000 0.895 62 L CB 0.385 42.402 42.059 -0.069 0.000 1.147 62 L HN 1.037 nan 8.230 nan 0.000 0.483 63 T N 1.571 116.132 114.554 0.010 0.000 2.788 63 T HA 0.278 4.629 4.350 0.002 0.000 0.280 63 T C 1.161 175.864 174.700 0.006 0.000 0.984 63 T CA -0.467 61.642 62.100 0.015 0.000 0.972 63 T CB 1.026 69.918 68.868 0.040 0.000 1.039 63 T HN 0.619 nan 8.240 nan 0.000 0.530 64 R N 0.426 120.930 120.500 0.007 0.000 2.075 64 R HA -0.045 4.297 4.340 0.002 0.000 0.232 64 R C 1.768 178.076 176.300 0.014 0.000 1.126 64 R CA 1.677 57.777 56.100 0.001 0.000 0.963 64 R CB -1.180 29.121 30.300 0.001 0.000 0.858 64 R HN 0.760 nan 8.270 nan 0.000 0.435 65 D N 0.214 120.643 120.400 0.048 0.000 2.144 65 D HA -0.128 4.513 4.640 0.002 0.000 0.200 65 D C 1.610 177.933 176.300 0.037 0.000 0.978 65 D CA 1.192 55.244 54.000 0.087 0.000 0.833 65 D CB -0.045 40.855 40.800 0.167 0.000 0.961 65 D HN 0.449 nan 8.370 nan 0.000 0.470 66 E N 0.647 120.867 120.200 0.033 0.000 2.106 66 E HA -0.152 4.199 4.350 0.002 0.000 0.192 66 E C 2.010 178.582 176.600 -0.047 0.000 0.984 66 E CA 0.622 56.985 56.400 -0.061 0.000 0.806 66 E CB 0.047 29.768 29.700 0.034 0.000 0.750 66 E HN 0.185 nan 8.360 nan 0.000 0.458 67 K N 1.325 121.697 120.400 -0.046 0.000 2.057 67 K HA -0.211 4.110 4.320 0.002 0.000 0.207 67 K C 1.861 178.412 176.600 -0.082 0.000 1.049 67 K CA 1.463 57.703 56.287 -0.078 0.000 0.931 67 K CB 0.075 32.532 32.500 -0.073 0.000 0.714 67 K HN 0.065 nan 8.250 nan 0.000 0.440 68 E N -0.355 119.815 120.200 -0.050 0.000 2.110 68 E HA -0.193 4.158 4.350 0.002 0.000 0.193 68 E C 1.787 178.350 176.600 -0.063 0.000 0.988 68 E CA 1.133 57.504 56.400 -0.049 0.000 0.804 68 E CB -0.178 29.516 29.700 -0.010 0.000 0.745 68 E HN 0.311 nan 8.360 nan 0.000 0.458 69 F N 1.452 121.261 119.950 -0.235 0.000 2.102 69 F HA -0.165 4.364 4.527 0.003 0.000 0.298 69 F C 1.839 177.501 175.800 -0.231 0.000 1.105 69 F CA 1.277 59.102 58.000 -0.292 0.000 1.239 69 F CB -0.184 38.428 39.000 -0.647 0.000 0.991 69 F HN -0.092 nan 8.300 nan 0.000 0.474 70 L N -0.014 121.042 121.223 -0.278 0.000 2.042 70 L HA -0.264 4.078 4.340 0.002 0.000 0.210 70 L C 2.507 179.149 176.870 -0.380 0.000 1.076 70 L CA 1.679 56.299 54.840 -0.367 0.000 0.749 70 L CB -0.942 40.973 42.059 -0.240 0.000 0.893 70 L HN 0.254 nan 8.230 nan 0.000 0.432 71 Q N -0.405 119.230 119.800 -0.276 0.000 2.119 71 Q HA -0.172 4.169 4.340 0.002 0.000 0.201 71 Q C 2.333 178.178 176.000 -0.259 0.000 0.972 71 Q CA 1.300 56.962 55.803 -0.236 0.000 0.847 71 Q CB -0.031 28.609 28.738 -0.162 0.000 0.903 71 Q HN 0.487 nan 8.270 nan 0.000 0.433 72 R N -0.090 120.241 120.500 -0.283 0.000 2.090 72 R HA -0.009 4.332 4.340 0.002 0.000 0.219 72 R C 1.689 177.785 176.300 -0.340 0.000 1.100 72 R CA 0.730 56.676 56.100 -0.257 0.000 0.991 72 R CB 0.260 30.453 30.300 -0.179 0.000 0.893 72 R HN 0.125 nan 8.270 nan 0.000 0.443 73 E N 0.080 119.942 120.200 -0.563 0.000 2.415 73 E HA 0.064 4.415 4.350 0.002 0.000 0.197 73 E C -0.002 176.272 176.600 -0.543 0.000 1.007 73 E CA 0.482 56.532 56.400 -0.585 0.000 0.890 73 E CB 0.628 29.749 29.700 -0.965 0.000 0.891 73 E HN 0.085 nan 8.360 nan 0.000 0.496 74 L N 2.175 123.015 121.223 -0.640 0.000 2.839 74 L HA 0.205 4.546 4.340 0.002 0.000 0.259 74 L C -1.724 174.600 176.870 -0.910 0.000 1.369 74 L CA -0.940 53.365 54.840 -0.892 0.000 0.845 74 L CB 1.358 43.061 42.059 -0.593 0.000 1.181 74 L HN -0.145 nan 8.230 nan 0.000 0.529 75 P HA -0.221 nan 4.420 nan 0.000 0.221 75 P C 1.101 178.199 177.300 -0.337 0.000 1.145 75 P CA 1.336 64.188 63.100 -0.412 0.000 0.795 75 P CB -0.060 31.492 31.700 -0.246 0.000 0.775 76 Y N -0.919 119.336 120.300 -0.075 0.000 2.574 76 Y HA 0.153 4.705 4.550 0.002 0.000 0.294 76 Y C 1.216 177.115 175.900 -0.001 0.000 1.142 76 Y CA -0.436 57.658 58.100 -0.011 0.000 1.314 76 Y CB -1.631 36.811 38.460 -0.030 0.000 0.991 76 Y HN -0.199 nan 8.280 nan 0.000 0.555 77 L N 3.819 124.936 121.223 -0.176 0.000 2.261 77 L HA 0.372 4.713 4.340 0.002 0.000 0.289 77 L C -2.290 174.401 176.870 -0.298 0.000 1.059 77 L CA -2.104 52.607 54.840 -0.214 0.000 0.816 77 L CB 0.831 42.808 42.059 -0.136 0.000 1.191 77 L HN -0.075 nan 8.230 nan 0.000 0.431 78 P HA 0.113 nan 4.420 nan 0.000 0.271 78 P C -2.069 175.103 177.300 -0.213 0.000 1.233 78 P CA -1.127 61.786 63.100 -0.313 0.000 0.789 78 P CB 0.157 31.635 31.700 -0.371 0.000 0.951 79 P HA -0.165 nan 4.420 nan 0.000 0.216 79 P C 1.430 178.688 177.300 -0.071 0.000 1.150 79 P CA 0.830 63.868 63.100 -0.103 0.000 0.837 79 P CB -0.247 31.403 31.700 -0.082 0.000 0.786 80 I N -1.897 118.641 120.570 -0.054 0.000 2.286 80 I HA -0.253 3.918 4.170 0.002 0.000 0.248 80 I C 2.106 178.258 176.117 0.059 0.000 1.115 80 I CA 1.540 62.843 61.300 0.005 0.000 1.392 80 I CB -0.781 37.238 38.000 0.031 0.000 1.065 80 I HN -0.109 nan 8.210 nan 0.000 0.418 81 Y N 0.639 120.858 120.300 -0.135 0.000 2.314 81 Y HA -0.059 4.492 4.550 0.002 0.000 0.293 81 Y C 2.259 178.149 175.900 -0.018 0.000 1.129 81 Y CA 1.532 59.598 58.100 -0.058 0.000 1.201 81 Y CB -0.218 38.088 38.460 -0.257 0.000 0.999 81 Y HN 0.178 nan 8.280 nan 0.000 0.541 82 I N -0.376 120.132 120.570 -0.104 0.000 2.315 82 I HA -0.279 3.892 4.170 0.002 0.000 0.248 82 I C 1.804 177.821 176.117 -0.167 0.000 1.117 82 I CA 1.413 62.602 61.300 -0.184 0.000 1.404 82 I CB -0.318 37.590 38.000 -0.153 0.000 1.071 82 I HN 0.123 nan 8.210 nan 0.000 0.419 83 D N 0.611 120.956 120.400 -0.092 0.000 2.144 83 D HA -0.195 4.446 4.640 0.002 0.000 0.200 83 D C 1.888 178.153 176.300 -0.058 0.000 0.978 83 D CA 1.156 55.119 54.000 -0.062 0.000 0.833 83 D CB -0.241 40.548 40.800 -0.018 0.000 0.961 83 D HN 0.256 nan 8.370 nan 0.000 0.470 84 F N 1.464 121.302 119.950 -0.186 0.000 2.102 84 F HA -0.128 4.400 4.527 0.002 0.000 0.298 84 F C 2.072 177.745 175.800 -0.211 0.000 1.105 84 F CA 1.212 59.104 58.000 -0.180 0.000 1.239 84 F CB -0.464 38.392 39.000 -0.241 0.000 0.991 84 F HN -0.120 nan 8.300 nan 0.000 0.474 85 L N 0.036 120.902 121.223 -0.594 0.000 2.083 85 L HA -0.202 4.139 4.340 0.002 0.000 0.209 85 L C 2.176 178.831 176.870 -0.359 0.000 1.083 85 L CA 1.695 56.159 54.840 -0.627 0.000 0.752 85 L CB -0.887 40.821 42.059 -0.586 0.000 0.899 85 L HN 0.170 nan 8.230 nan 0.000 0.433 86 D N 0.162 120.404 120.400 -0.264 0.000 2.178 86 D HA -0.137 4.505 4.640 0.002 0.000 0.201 86 D C 1.921 178.133 176.300 -0.148 0.000 0.980 86 D CA 1.383 55.282 54.000 -0.167 0.000 0.842 86 D CB 0.053 40.777 40.800 -0.127 0.000 0.948 86 D HN 0.233 nan 8.370 nan 0.000 0.472 87 G N -1.519 107.176 108.800 -0.176 0.000 3.126 87 G HA2 0.048 4.009 3.960 0.002 0.000 0.224 87 G HA3 0.048 4.009 3.960 0.002 0.000 0.224 87 G C 0.179 174.958 174.900 -0.202 0.000 1.142 87 G CA -0.529 44.483 45.100 -0.147 0.000 0.759 87 G HN 0.192 nan 8.290 nan 0.000 0.550 88 F N 2.278 121.930 119.950 -0.496 0.000 2.471 88 F HA 0.585 5.113 4.527 0.002 0.000 0.353 88 F C 0.119 175.682 175.800 -0.394 0.000 1.113 88 F CA -0.577 57.064 58.000 -0.598 0.000 1.262 88 F CB 0.740 39.174 39.000 -0.944 0.000 1.146 88 F HN -0.175 nan 8.300 nan 0.000 0.578 89 R N 5.916 125.647 120.500 -1.282 0.000 2.538 89 R HA 0.242 4.583 4.340 0.002 0.000 0.292 89 R C -1.414 174.150 176.300 -1.226 0.000 1.008 89 R CA -0.935 54.626 56.100 -0.898 0.000 0.896 89 R CB 1.169 31.222 30.300 -0.411 0.000 1.187 89 R HN 0.580 nan 8.270 nan 0.000 0.440 90 F N 1.327 120.820 119.950 -0.761 0.000 2.572 90 F HA -0.013 4.515 4.527 0.003 0.000 0.370 90 F C 1.254 176.948 175.800 -0.177 0.000 1.103 90 F CA 0.620 58.295 58.000 -0.542 0.000 1.286 90 F CB 0.464 39.193 39.000 -0.453 0.000 1.105 90 F HN 0.291 nan 8.300 nan 0.000 0.583 91 D N 5.375 125.930 120.400 0.257 0.000 2.460 91 D HA 0.303 4.944 4.640 0.002 0.000 0.232 91 D C -2.016 174.592 176.300 0.514 0.000 1.079 91 D CA -2.545 51.630 54.000 0.291 0.000 0.864 91 D CB 1.393 42.299 40.800 0.176 0.000 1.048 91 D HN 0.072 nan 8.370 nan 0.000 0.523 92 P HA -0.166 nan 4.420 nan 0.000 0.218 92 P C 0.824 178.143 177.300 0.031 0.000 1.146 92 P CA 1.054 64.261 63.100 0.179 0.000 0.813 92 P CB 0.088 31.853 31.700 0.108 0.000 0.778 93 E N 0.140 120.387 120.200 0.079 0.000 2.478 93 E HA -0.146 4.205 4.350 0.002 0.000 0.198 93 E C 1.175 177.800 176.600 0.040 0.000 1.046 93 E CA 0.624 57.047 56.400 0.037 0.000 0.870 93 E CB -0.651 29.080 29.700 0.052 0.000 0.818 93 E HN 0.377 nan 8.360 nan 0.000 0.527 94 E N 0.810 121.060 120.200 0.084 0.000 2.435 94 E HA 0.033 4.384 4.350 0.002 0.000 0.195 94 E C -0.123 176.427 176.600 -0.082 0.000 1.029 94 E CA 0.166 56.624 56.400 0.098 0.000 0.865 94 E CB 0.657 30.538 29.700 0.302 0.000 0.833 94 E HN 0.060 nan 8.360 nan 0.000 0.510 95 V N 1.248 121.011 119.914 -0.251 0.000 2.459 95 V HA 0.247 4.368 4.120 0.002 0.000 0.295 95 V C -0.065 175.889 176.094 -0.234 0.000 1.029 95 V CA -0.613 61.460 62.300 -0.378 0.000 0.874 95 V CB 1.880 33.254 31.823 -0.747 0.000 0.985 95 V HN -0.068 nan 8.190 nan 0.000 0.438 96 T N 4.200 118.644 114.554 -0.183 0.000 2.809 96 T HA 0.584 4.935 4.350 0.002 0.000 0.284 96 T C -0.460 174.148 174.700 -0.153 0.000 0.992 96 T CA -0.355 61.662 62.100 -0.138 0.000 0.957 96 T CB 1.538 70.353 68.868 -0.089 0.000 0.942 96 T HN 0.355 nan 8.240 nan 0.000 0.439 97 V N 3.597 123.414 119.914 -0.161 0.000 2.513 97 V HA 0.901 5.022 4.120 0.002 0.000 0.299 97 V C -0.002 176.014 176.094 -0.131 0.000 1.035 97 V CA -0.573 61.621 62.300 -0.177 0.000 0.889 97 V CB 1.628 33.317 31.823 -0.223 0.000 0.988 97 V HN 1.116 nan 8.190 nan 0.000 0.440 98 S N 4.240 119.869 115.700 -0.118 0.000 2.615 98 S HA 0.650 5.121 4.470 0.002 0.000 0.268 98 S C -1.565 173.005 174.600 -0.049 0.000 1.146 98 S CA -0.894 57.262 58.200 -0.075 0.000 0.818 98 S CB 1.603 64.769 63.200 -0.058 0.000 1.111 98 S HN 0.356 nan 8.310 nan 0.000 0.465 99 I N 3.090 123.649 120.570 -0.017 0.000 2.321 99 I HA 0.356 4.527 4.170 0.002 0.000 0.291 99 I C 0.204 176.324 176.117 0.004 0.000 0.998 99 I CA -0.254 61.058 61.300 0.021 0.000 1.227 99 I CB 0.644 38.668 38.000 0.041 0.000 1.368 99 I HN 0.950 nan 8.210 nan 0.000 0.466 100 D N 5.375 125.783 120.400 0.013 0.000 2.380 100 D HA 0.179 4.820 4.640 0.002 0.000 0.254 100 D C 1.218 177.489 176.300 -0.049 0.000 1.288 100 D CA -0.296 53.694 54.000 -0.017 0.000 1.008 100 D CB 0.677 41.475 40.800 -0.004 0.000 1.099 100 D HN 0.486 nan 8.370 nan 0.000 0.537 101 A N -0.683 122.102 122.820 -0.058 0.000 1.978 101 A HA -0.226 4.096 4.320 0.002 0.000 0.220 101 A C 1.906 179.420 177.584 -0.117 0.000 1.170 101 A CA 1.537 53.532 52.037 -0.069 0.000 0.636 101 A CB -0.754 18.213 19.000 -0.054 0.000 0.810 101 A HN 0.487 nan 8.150 nan 0.000 0.448 102 Q N -1.393 118.289 119.800 -0.198 0.000 2.365 102 Q HA 0.333 4.675 4.340 0.002 0.000 0.203 102 Q C 1.102 176.798 176.000 -0.507 0.000 0.929 102 Q CA 0.715 56.291 55.803 -0.379 0.000 0.948 102 Q CB -0.048 28.359 28.738 -0.551 0.000 1.043 102 Q HN 0.919 nan 8.270 nan 0.000 0.505 103 G N -0.041 108.605 108.800 -0.257 0.000 2.143 103 G HA2 -0.295 3.666 3.960 0.002 0.000 0.248 103 G HA3 -0.295 3.666 3.960 0.002 0.000 0.248 103 G C -0.362 174.561 174.900 0.039 0.000 0.991 103 G CA 0.029 45.065 45.100 -0.107 0.000 0.689 103 G HN 0.545 nan 8.290 nan 0.000 0.522 104 H N -1.376 117.751 119.070 0.095 0.000 2.483 104 H HA 0.558 5.114 4.556 0.002 0.000 0.338 104 H C 0.198 175.623 175.328 0.162 0.000 1.152 104 H CA -1.209 54.939 56.048 0.167 0.000 1.264 104 H CB 1.816 31.648 29.762 0.116 0.000 1.510 104 H HN 0.170 nan 8.280 nan 0.000 0.530 105 L N 2.624 124.058 121.223 0.352 0.000 2.418 105 L HA 0.087 4.428 4.340 0.002 0.000 0.274 105 L C -0.259 176.673 176.870 0.103 0.000 1.135 105 L CA 0.301 55.157 54.840 0.027 0.000 0.870 105 L CB 0.166 41.920 42.059 -0.509 0.000 1.154 105 L HN 0.632 nan 8.230 nan 0.000 0.462 106 D N 6.207 126.609 120.400 0.004 0.000 2.502 106 D HA 0.418 5.059 4.640 0.002 0.000 0.249 106 D C -1.157 175.102 176.300 -0.068 0.000 1.092 106 D CA -0.287 53.735 54.000 0.037 0.000 0.839 106 D CB 1.218 42.021 40.800 0.006 0.000 1.264 106 D HN 0.521 nan 8.370 nan 0.000 0.511 107 I N 3.277 123.836 120.570 -0.017 0.000 2.569 107 I HA 0.416 4.587 4.170 0.002 0.000 0.290 107 I C -0.270 175.841 176.117 -0.009 0.000 1.088 107 I CA -0.749 60.495 61.300 -0.093 0.000 1.047 107 I CB 2.149 40.015 38.000 -0.223 0.000 1.237 107 I HN 0.113 nan 8.210 nan 0.000 0.421 108 R N 4.581 125.047 120.500 -0.056 0.000 2.575 108 R HA 0.796 5.137 4.340 0.002 0.000 0.293 108 R C -1.103 175.175 176.300 -0.037 0.000 0.983 108 R CA -0.895 55.199 56.100 -0.010 0.000 0.887 108 R CB 2.499 32.781 30.300 -0.031 0.000 1.184 108 R HN 0.682 nan 8.270 nan 0.000 0.445 109 A N 2.872 125.724 122.820 0.054 0.000 2.273 109 A HA 0.381 4.702 4.320 0.002 0.000 0.315 109 A C -0.778 176.939 177.584 0.222 0.000 1.256 109 A CA -0.504 51.551 52.037 0.029 0.000 0.851 109 A CB 1.228 20.232 19.000 0.005 0.000 1.172 109 A HN 0.696 nan 8.150 nan 0.000 0.508 110 Q N 2.056 121.971 119.800 0.191 0.000 2.372 110 Q HA 0.663 5.004 4.340 0.002 0.000 0.273 110 Q C -0.131 176.064 176.000 0.326 0.000 1.078 110 Q CA -0.031 55.939 55.803 0.278 0.000 0.806 110 Q CB 2.192 31.051 28.738 0.201 0.000 1.332 110 Q HN 1.421 nan 8.270 nan 0.000 0.435 111 G N 1.506 110.556 108.800 0.416 0.000 2.351 111 G HA2 0.092 4.054 3.960 0.002 0.000 0.279 111 G HA3 0.092 4.054 3.960 0.002 0.000 0.279 111 G C -1.597 173.375 174.900 0.121 0.000 1.297 111 G CA -1.093 44.228 45.100 0.369 0.000 0.886 111 G HN 0.589 nan 8.290 nan 0.000 0.493 112 L N 1.316 122.379 121.223 -0.267 0.000 2.499 112 L HA 0.118 4.459 4.340 0.002 0.000 0.273 112 L C 2.072 178.750 176.870 -0.320 0.000 1.195 112 L CA -0.531 53.959 54.840 -0.585 0.000 0.882 112 L CB 0.661 42.325 42.059 -0.659 0.000 1.133 112 L HN 0.570 nan 8.230 nan 0.000 0.483 113 L N 5.117 126.197 121.223 -0.238 0.000 2.042 113 L HA -0.259 4.082 4.340 0.002 0.000 0.210 113 L C 2.201 178.994 176.870 -0.129 0.000 1.076 113 L CA 2.012 56.739 54.840 -0.189 0.000 0.749 113 L CB -0.760 41.000 42.059 -0.497 0.000 0.893 113 L HN 0.733 nan 8.230 nan 0.000 0.432 114 Y N -1.397 118.880 120.300 -0.038 0.000 2.403 114 Y HA -0.098 4.453 4.550 0.002 0.000 0.291 114 Y C 2.348 178.353 175.900 0.174 0.000 1.143 114 Y CA 1.113 59.301 58.100 0.146 0.000 1.257 114 Y CB -0.791 37.715 38.460 0.077 0.000 0.984 114 Y HN 0.093 nan 8.280 nan 0.000 0.550 115 R N 0.737 120.999 120.500 -0.398 0.000 2.055 115 R HA 0.000 4.341 4.340 0.002 0.000 0.221 115 R C 2.486 178.836 176.300 0.083 0.000 1.154 115 R CA 1.429 57.471 56.100 -0.096 0.000 0.975 115 R CB -0.696 29.507 30.300 -0.161 0.000 0.869 115 R HN 0.423 nan 8.270 nan 0.000 0.437 116 V N -1.123 118.890 119.914 0.166 0.000 2.913 116 V HA -0.149 3.972 4.120 0.002 0.000 0.260 116 V C 2.050 178.230 176.094 0.143 0.000 1.098 116 V CA 2.217 64.743 62.300 0.378 0.000 1.121 116 V CB -0.742 31.366 31.823 0.475 0.000 0.714 116 V HN 0.297 nan 8.190 nan 0.000 0.487 117 T N 0.389 115.001 114.554 0.096 0.000 2.881 117 T HA -0.038 4.313 4.350 0.002 0.000 0.270 117 T C 1.610 176.254 174.700 -0.095 0.000 1.068 117 T CA 1.791 63.844 62.100 -0.077 0.000 1.131 117 T CB -0.540 68.563 68.868 0.392 0.000 0.871 117 T HN 0.613 nan 8.240 nan 0.000 0.479 118 L N -1.146 120.071 121.223 -0.009 0.000 2.362 118 L HA 0.046 4.387 4.340 0.002 0.000 0.219 118 L C 2.055 178.971 176.870 0.077 0.000 1.134 118 L CA 0.732 55.550 54.840 -0.036 0.000 0.807 118 L CB -0.459 41.513 42.059 -0.144 0.000 0.927 118 L HN 0.403 nan 8.230 nan 0.000 0.447 119 W N 0.607 121.959 121.300 0.087 0.000 2.436 119 W HA -0.115 4.546 4.660 0.001 0.000 0.284 119 W C 2.493 178.970 176.519 -0.070 0.000 1.225 119 W CA 0.491 57.863 57.345 0.045 0.000 1.271 119 W CB 0.023 29.499 29.460 0.026 0.000 1.114 119 W HN 0.155 nan 8.180 nan 0.000 0.559 120 E N 0.152 120.390 120.200 0.064 0.000 2.072 120 E HA -0.309 4.042 4.350 0.002 0.000 0.218 120 E C 1.821 178.478 176.600 0.095 0.000 1.051 120 E CA 2.840 59.269 56.400 0.048 0.000 0.880 120 E CB -0.485 29.217 29.700 0.004 0.000 0.783 120 E HN 0.090 nan 8.360 nan 0.000 0.473 121 T N 0.897 115.473 114.554 0.037 0.000 2.684 121 T HA -0.102 4.250 4.350 0.002 0.000 0.267 121 T C -1.035 173.694 174.700 0.048 0.000 1.036 121 T CA 2.017 64.139 62.100 0.036 0.000 1.148 121 T CB -1.028 67.804 68.868 -0.061 0.000 0.863 121 T HN 0.246 nan 8.240 nan 0.000 0.436 122 P HA 0.019 nan 4.420 nan 0.000 0.215 122 P C 1.506 178.826 177.300 0.034 0.000 1.157 122 P CA 0.912 64.017 63.100 0.008 0.000 0.868 122 P CB -0.153 31.503 31.700 -0.072 0.000 0.788 123 I N -1.446 119.170 120.570 0.076 0.000 2.226 123 I HA -0.233 3.938 4.170 0.002 0.000 0.245 123 I C 2.260 178.402 176.117 0.043 0.000 1.100 123 I CA 1.406 62.731 61.300 0.041 0.000 1.374 123 I CB -0.600 37.427 38.000 0.045 0.000 1.057 123 I HN -0.081 nan 8.210 nan 0.000 0.413 124 L N 0.398 121.686 121.223 0.107 0.000 2.056 124 L HA -0.178 4.163 4.340 0.002 0.000 0.207 124 L C 2.834 179.777 176.870 0.121 0.000 1.078 124 L CA 1.285 56.214 54.840 0.149 0.000 0.749 124 L CB -0.668 41.499 42.059 0.180 0.000 0.901 124 L HN 0.226 nan 8.230 nan 0.000 0.433 125 A N -0.534 122.348 122.820 0.103 0.000 1.933 125 A HA -0.129 4.192 4.320 0.002 0.000 0.218 125 A C 2.335 179.969 177.584 0.083 0.000 1.175 125 A CA 1.550 53.651 52.037 0.106 0.000 0.628 125 A CB -0.696 18.361 19.000 0.096 0.000 0.814 125 A HN 0.190 nan 8.150 nan 0.000 0.444 126 V N 0.165 120.103 119.914 0.040 0.000 2.307 126 V HA -0.245 3.876 4.120 0.002 0.000 0.245 126 V C 2.417 178.510 176.094 -0.002 0.000 1.045 126 V CA 1.962 64.262 62.300 0.001 0.000 1.024 126 V CB -0.584 31.209 31.823 -0.051 0.000 0.651 126 V HN 0.577 nan 8.190 nan 0.000 0.449 127 I N -0.229 120.337 120.570 -0.007 0.000 2.226 127 I HA -0.256 3.915 4.170 0.002 0.000 0.245 127 I C 2.727 178.934 176.117 0.150 0.000 1.100 127 I CA 1.840 63.157 61.300 0.029 0.000 1.374 127 I CB -0.431 37.545 38.000 -0.040 0.000 1.057 127 I HN 0.333 nan 8.210 nan 0.000 0.413 128 S N 0.388 116.165 115.700 0.128 0.000 2.348 128 S HA -0.285 4.186 4.470 0.002 0.000 0.221 128 S C 2.041 176.748 174.600 0.178 0.000 1.033 128 S CA 2.055 60.343 58.200 0.147 0.000 1.010 128 S CB -0.234 63.097 63.200 0.218 0.000 0.891 128 S HN 0.482 nan 8.310 nan 0.000 0.442 129 E N 0.234 120.530 120.200 0.159 0.000 2.077 129 E HA -0.100 4.252 4.350 0.002 0.000 0.193 129 E C 2.177 178.847 176.600 0.117 0.000 0.989 129 E CA 1.200 57.673 56.400 0.121 0.000 0.800 129 E CB -0.267 29.491 29.700 0.095 0.000 0.746 129 E HN 0.537 nan 8.360 nan 0.000 0.452 130 L N 0.132 121.431 121.223 0.126 0.000 2.042 130 L HA -0.208 4.133 4.340 0.002 0.000 0.210 130 L C 2.491 179.576 176.870 0.360 0.000 1.076 130 L CA 1.432 56.365 54.840 0.156 0.000 0.749 130 L CB -0.557 41.481 42.059 -0.034 0.000 0.893 130 L HN 0.334 nan 8.230 nan 0.000 0.432 131 Y N -0.019 120.421 120.300 0.233 0.000 2.097 131 Y HA -0.343 4.210 4.550 0.004 0.000 0.282 131 Y C 2.475 178.344 175.900 -0.052 0.000 1.152 131 Y CA 1.738 59.876 58.100 0.064 0.000 1.136 131 Y CB -0.651 37.657 38.460 -0.254 0.000 0.975 131 Y HN 0.053 nan 8.280 nan 0.000 0.498 132 Y N 0.203 120.468 120.300 -0.058 0.000 2.224 132 Y HA -0.183 4.367 4.550 0.001 0.000 0.289 132 Y C 2.634 178.462 175.900 -0.120 0.000 1.146 132 Y CA 1.712 59.668 58.100 -0.240 0.000 1.182 132 Y CB -0.648 37.437 38.460 -0.625 0.000 0.983 132 Y HN 0.060 nan 8.280 nan 0.000 0.524 133 R N -1.192 119.369 120.500 0.101 0.000 2.073 133 R HA -0.183 4.158 4.340 0.002 0.000 0.234 133 R C 2.147 178.525 176.300 0.130 0.000 1.134 133 R CA 1.720 57.897 56.100 0.127 0.000 0.952 133 R CB -0.848 29.539 30.300 0.145 0.000 0.850 133 R HN 0.271 nan 8.270 nan 0.000 0.433 134 F N 1.977 121.932 119.950 0.007 0.000 2.120 134 F HA -0.164 4.366 4.527 0.005 0.000 0.300 134 F C 1.972 177.717 175.800 -0.092 0.000 1.095 134 F CA 1.565 59.571 58.000 0.011 0.000 1.249 134 F CB -0.097 38.981 39.000 0.131 0.000 0.995 134 F HN -0.016 nan 8.300 nan 0.000 0.480 135 I N -2.390 118.107 120.570 -0.122 0.000 3.810 135 I HA 0.372 4.543 4.170 0.002 0.000 0.322 135 I C 1.399 177.457 176.117 -0.099 0.000 1.288 135 I CA 0.672 61.855 61.300 -0.195 0.000 1.143 135 I CB -0.857 36.959 38.000 -0.305 0.000 1.012 135 I HN 0.234 nan 8.210 nan 0.000 0.423 136 G N 1.624 110.395 108.800 -0.049 0.000 2.168 136 G HA2 -0.277 3.684 3.960 0.002 0.000 0.257 136 G HA3 -0.277 3.684 3.960 0.002 0.000 0.257 136 G C 0.411 175.357 174.900 0.076 0.000 0.997 136 G CA 0.181 45.286 45.100 0.009 0.000 0.708 136 G HN 0.970 nan 8.290 nan 0.000 0.520 137 A N -0.562 122.343 122.820 0.140 0.000 2.371 137 A HA 0.668 4.989 4.320 0.002 0.000 0.257 137 A C 0.386 178.175 177.584 0.342 0.000 1.089 137 A CA 0.136 52.319 52.037 0.244 0.000 0.794 137 A CB 0.565 19.803 19.000 0.398 0.000 1.029 137 A HN 0.319 nan 8.150 nan 0.000 0.488 138 E N 1.506 121.829 120.200 0.206 0.000 2.340 138 E HA 0.497 4.848 4.350 0.002 0.000 0.273 138 E C -2.776 173.671 176.600 -0.256 0.000 0.891 138 E CA -1.653 54.811 56.400 0.107 0.000 0.757 138 E CB 1.962 31.710 29.700 0.080 0.000 1.231 138 E HN 0.560 nan 8.360 nan 0.000 0.439 139 P HA 0.162 nan 4.420 nan 0.000 0.282 139 P C -0.479 176.405 177.300 -0.693 0.000 1.249 139 P CA -0.361 62.159 63.100 -0.968 0.000 0.806 139 P CB 0.893 31.706 31.700 -1.477 0.000 0.984 140 D N 1.901 121.983 120.400 -0.530 0.000 2.494 140 D HA 0.067 4.708 4.640 0.002 0.000 0.217 140 D C 0.734 176.879 176.300 -0.258 0.000 1.153 140 D CA -0.454 53.379 54.000 -0.279 0.000 0.954 140 D CB -0.406 40.284 40.800 -0.183 0.000 1.034 140 D HN 0.272 nan 8.370 nan 0.000 0.518 141 W N 2.895 124.146 121.300 -0.082 0.000 2.331 141 W HA -0.170 4.490 4.660 -0.000 0.000 0.291 141 W C 2.417 178.908 176.519 -0.047 0.000 1.214 141 W CA 0.668 57.977 57.345 -0.059 0.000 1.228 141 W CB 0.049 29.489 29.460 -0.033 0.000 1.135 141 W HN 0.374 nan 8.180 nan 0.000 0.537 142 K N 0.688 121.180 120.400 0.153 0.000 2.057 142 K HA -0.278 4.043 4.320 0.002 0.000 0.207 142 K C 2.129 178.746 176.600 0.028 0.000 1.049 142 K CA 1.822 58.158 56.287 0.082 0.000 0.931 142 K CB -0.381 32.147 32.500 0.046 0.000 0.714 142 K HN 0.192 nan 8.250 nan 0.000 0.440 143 Q N 0.261 120.048 119.800 -0.021 0.000 2.079 143 Q HA -0.117 4.224 4.340 0.002 0.000 0.200 143 Q C 1.937 177.903 176.000 -0.058 0.000 0.974 143 Q CA 1.393 57.162 55.803 -0.057 0.000 0.840 143 Q CB 0.146 28.826 28.738 -0.098 0.000 0.898 143 Q HN 0.198 nan 8.270 nan 0.000 0.430 144 V N 1.691 121.562 119.914 -0.070 0.000 2.255 144 V HA -0.280 3.841 4.120 0.002 0.000 0.247 144 V C 2.344 178.461 176.094 0.039 0.000 1.051 144 V CA 2.109 64.381 62.300 -0.046 0.000 1.018 144 V CB -0.654 31.129 31.823 -0.067 0.000 0.641 144 V HN 0.406 nan 8.190 nan 0.000 0.445 145 E N 0.079 120.338 120.200 0.098 0.000 2.049 145 E HA -0.260 4.091 4.350 0.002 0.000 0.198 145 E C 2.217 178.818 176.600 0.001 0.000 1.007 145 E CA 1.759 58.208 56.400 0.082 0.000 0.809 145 E CB -0.286 29.470 29.700 0.094 0.000 0.749 145 E HN 0.716 nan 8.360 nan 0.000 0.450 146 E N 0.267 120.455 120.200 -0.020 0.000 2.031 146 E HA -0.148 4.204 4.350 0.002 0.000 0.193 146 E C 2.350 178.901 176.600 -0.083 0.000 0.994 146 E CA 1.655 58.017 56.400 -0.062 0.000 0.800 146 E CB -0.139 29.533 29.700 -0.047 0.000 0.752 146 E HN 0.230 nan 8.360 nan 0.000 0.447 147 V N -0.752 119.122 119.914 -0.067 0.000 2.515 147 V HA -0.174 3.947 4.120 0.002 0.000 0.250 147 V C 2.069 178.118 176.094 -0.074 0.000 1.058 147 V CA 1.993 64.249 62.300 -0.074 0.000 1.064 147 V CB -0.932 30.848 31.823 -0.072 0.000 0.675 147 V HN 0.126 nan 8.190 nan 0.000 0.461 148 T N 0.467 114.991 114.554 -0.051 0.000 2.777 148 T HA -0.142 4.209 4.350 0.002 0.000 0.266 148 T C 1.982 176.652 174.700 -0.049 0.000 1.040 148 T CA 2.007 64.093 62.100 -0.024 0.000 1.141 148 T CB -0.352 68.534 68.868 0.029 0.000 0.868 148 T HN 0.603 nan 8.240 nan 0.000 0.444 149 R N 1.039 121.460 120.500 -0.132 0.000 2.081 149 R HA -0.084 4.257 4.340 0.002 0.000 0.235 149 R C 2.523 178.673 176.300 -0.249 0.000 1.131 149 R CA 1.700 57.594 56.100 -0.344 0.000 0.960 149 R CB -0.346 29.571 30.300 -0.638 0.000 0.856 149 R HN 0.233 nan 8.270 nan 0.000 0.436 150 S N 0.736 116.331 115.700 -0.176 0.000 2.356 150 S HA -0.129 4.342 4.470 0.002 0.000 0.223 150 S C 1.700 176.243 174.600 -0.094 0.000 1.032 150 S CA 1.598 59.724 58.200 -0.123 0.000 1.005 150 S CB -0.128 63.012 63.200 -0.101 0.000 0.867 150 S HN 0.396 nan 8.310 nan 0.000 0.449 151 K N 0.805 121.145 120.400 -0.099 0.000 2.032 151 K HA -0.065 4.256 4.320 0.002 0.000 0.209 151 K C 2.434 178.971 176.600 -0.105 0.000 1.048 151 K CA 1.216 57.428 56.287 -0.125 0.000 0.927 151 K CB -0.641 31.774 32.500 -0.141 0.000 0.712 151 K HN 0.422 nan 8.250 nan 0.000 0.441 152 G N 1.611 110.399 108.800 -0.020 0.000 2.446 152 G HA2 -0.282 3.679 3.960 0.002 0.000 0.217 152 G HA3 -0.282 3.679 3.960 0.002 0.000 0.217 152 G C 1.197 176.164 174.900 0.111 0.000 1.168 152 G CA 0.883 46.043 45.100 0.100 0.000 0.771 152 G HN 0.339 nan 8.290 nan 0.000 0.551 153 E N -0.236 120.006 120.200 0.071 0.000 2.110 153 E HA -0.101 4.250 4.350 0.002 0.000 0.193 153 E C 2.390 179.033 176.600 0.072 0.000 0.988 153 E CA 0.729 57.178 56.400 0.082 0.000 0.804 153 E CB -0.174 29.545 29.700 0.032 0.000 0.745 153 E HN 0.350 nan 8.360 nan 0.000 0.458 154 L N 0.686 121.927 121.223 0.030 0.000 2.017 154 L HA -0.185 4.156 4.340 0.002 0.000 0.208 154 L C 2.174 179.099 176.870 0.091 0.000 1.073 154 L CA 1.661 56.533 54.840 0.053 0.000 0.745 154 L CB -0.248 41.778 42.059 -0.055 0.000 0.894 154 L HN 0.117 nan 8.230 nan 0.000 0.432 155 M N -0.791 118.807 119.600 -0.004 0.000 2.117 155 M HA -0.206 4.275 4.480 0.002 0.000 0.262 155 M C 2.445 178.845 176.300 0.166 0.000 1.065 155 M CA 1.575 56.889 55.300 0.022 0.000 1.114 155 M CB -1.331 31.212 32.600 -0.095 0.000 1.361 155 M HN 0.350 nan 8.290 nan 0.000 0.408 156 R N 0.535 121.138 120.500 0.172 0.000 2.070 156 R HA -0.187 4.154 4.340 0.002 0.000 0.233 156 R C 2.150 178.525 176.300 0.125 0.000 1.137 156 R CA 1.945 58.143 56.100 0.164 0.000 0.945 156 R CB -0.281 30.108 30.300 0.150 0.000 0.845 156 R HN 0.474 nan 8.270 nan 0.000 0.430 157 E N -0.437 119.830 120.200 0.111 0.000 2.058 157 E HA -0.235 4.116 4.350 0.002 0.000 0.194 157 E C 1.151 177.732 176.600 -0.033 0.000 0.997 157 E CA 1.670 58.090 56.400 0.033 0.000 0.801 157 E CB -0.048 29.665 29.700 0.021 0.000 0.746 157 E HN 0.559 nan 8.360 nan 0.000 0.450 158 H N -0.354 118.729 119.070 0.023 0.000 2.539 158 H HA 0.271 4.828 4.556 0.002 0.000 0.267 158 H C -0.017 175.344 175.328 0.055 0.000 0.982 158 H CA 0.459 56.519 56.048 0.021 0.000 1.146 158 H CB 0.174 29.926 29.762 -0.016 0.000 1.382 158 H HN 0.105 nan 8.280 nan 0.000 0.577 159 R N -0.287 120.313 120.500 0.167 0.000 3.333 159 R HA -0.168 4.174 4.340 0.002 0.000 0.256 159 R C -0.519 175.907 176.300 0.211 0.000 1.010 159 R CA 0.392 56.593 56.100 0.167 0.000 0.680 159 R CB -1.816 28.561 30.300 0.127 0.000 1.102 159 R HN 0.347 nan 8.270 nan 0.000 0.440 160 A N 0.992 123.950 122.820 0.231 0.000 2.391 160 A HA 0.317 4.638 4.320 0.002 0.000 0.316 160 A C 0.475 178.306 177.584 0.413 0.000 1.381 160 A CA -0.195 52.002 52.037 0.266 0.000 0.998 160 A CB 0.522 19.558 19.000 0.061 0.000 1.147 160 A HN 0.201 nan 8.150 nan 0.000 0.545 161 T N 3.699 118.496 114.554 0.405 0.000 2.829 161 T HA 0.391 4.742 4.350 0.002 0.000 0.293 161 T C -0.269 174.709 174.700 0.463 0.000 0.970 161 T CA 1.054 63.366 62.100 0.353 0.000 1.168 161 T CB -0.890 68.112 68.868 0.225 0.000 0.911 161 T HN 0.635 nan 8.240 nan 0.000 0.535 162 F N 0.286 120.358 119.950 0.204 0.000 2.643 162 F HA 0.836 5.364 4.527 0.002 0.000 0.314 162 F C -0.591 175.265 175.800 0.095 0.000 1.096 162 F CA -1.127 56.959 58.000 0.144 0.000 0.953 162 F CB 1.372 40.440 39.000 0.113 0.000 1.345 162 F HN 0.321 nan 8.300 nan 0.000 0.468 163 S N 1.430 117.093 115.700 -0.061 0.000 2.568 163 S HA 0.639 5.110 4.470 0.002 0.000 0.293 163 S C -0.821 173.703 174.600 -0.126 0.000 1.089 163 S CA -0.792 57.307 58.200 -0.169 0.000 0.945 163 S CB 1.819 64.924 63.200 -0.158 0.000 1.077 163 S HN 0.604 nan 8.310 nan 0.000 0.485 164 I N 2.895 123.510 120.570 0.076 0.000 2.322 164 I HA 0.242 4.413 4.170 0.002 0.000 0.292 164 I C -0.766 175.617 176.117 0.443 0.000 1.060 164 I CA -0.009 61.423 61.300 0.222 0.000 1.309 164 I CB 0.122 38.262 38.000 0.233 0.000 1.415 164 I HN 0.518 nan 8.210 nan 0.000 0.492 165 F N 4.578 124.645 119.950 0.194 0.000 2.881 165 F HA 0.348 4.876 4.527 0.002 0.000 0.343 165 F C 1.362 177.259 175.800 0.161 0.000 1.233 165 F CA -1.163 56.940 58.000 0.172 0.000 1.262 165 F CB 0.569 39.660 39.000 0.151 0.000 0.980 165 F HN 0.470 nan 8.300 nan 0.000 0.506 166 G N -0.381 108.616 108.800 0.329 0.000 3.690 166 G HA2 0.085 4.046 3.960 0.002 0.000 0.283 166 G HA3 0.085 4.046 3.960 0.002 0.000 0.283 166 G C 1.452 176.481 174.900 0.215 0.000 1.057 166 G CA 0.007 45.254 45.100 0.245 0.000 0.821 166 G HN 0.325 nan 8.290 nan 0.000 0.526 167 M N 0.422 120.151 119.600 0.214 0.000 2.065 167 M HA -0.038 4.443 4.480 0.002 0.000 0.259 167 M C 2.555 178.957 176.300 0.170 0.000 1.069 167 M CA 1.573 56.984 55.300 0.184 0.000 1.110 167 M CB -0.117 32.580 32.600 0.162 0.000 1.328 167 M HN 0.161 nan 8.290 nan 0.000 0.405 168 R N -0.252 120.348 120.500 0.167 0.000 2.139 168 R HA -0.126 4.215 4.340 0.002 0.000 0.243 168 R C 1.335 177.736 176.300 0.168 0.000 1.145 168 R CA 1.660 57.856 56.100 0.160 0.000 0.976 168 R CB -0.228 30.173 30.300 0.167 0.000 0.866 168 R HN 0.503 nan 8.270 nan 0.000 0.449 169 R N 0.612 121.219 120.500 0.178 0.000 2.577 169 R HA 0.104 4.445 4.340 0.002 0.000 0.344 169 R C -0.330 176.103 176.300 0.222 0.000 1.037 169 R CA -0.293 55.923 56.100 0.194 0.000 1.102 169 R CB 0.580 30.983 30.300 0.172 0.000 1.313 169 R HN 0.190 nan 8.270 nan 0.000 0.561 170 R N -0.269 120.357 120.500 0.210 0.000 2.734 170 R HA -0.040 4.301 4.340 0.002 0.000 0.266 170 R C 0.436 176.888 176.300 0.254 0.000 1.044 170 R CA -0.035 56.195 56.100 0.217 0.000 1.128 170 R CB 0.269 30.691 30.300 0.204 0.000 1.010 170 R HN -0.003 nan 8.270 nan 0.000 0.461 171 F N 1.285 121.267 119.950 0.053 0.000 2.146 171 F HA -0.109 4.418 4.527 0.000 0.000 0.298 171 F C 0.439 176.309 175.800 0.116 0.000 1.096 171 F CA 1.698 59.659 58.000 -0.065 0.000 1.275 171 F CB 0.270 39.106 39.000 -0.274 0.000 1.008 171 F HN 0.820 nan 8.300 nan 0.000 0.480 172 S N -1.724 114.143 115.700 0.277 0.000 2.615 172 S HA 0.182 4.653 4.470 0.002 0.000 0.268 172 S C 0.095 174.841 174.600 0.243 0.000 1.146 172 S CA -0.494 57.844 58.200 0.230 0.000 0.818 172 S CB 0.601 63.977 63.200 0.293 0.000 1.111 172 S HN 0.193 nan 8.310 nan 0.000 0.465 173 L N 0.981 122.331 121.223 0.211 0.000 2.046 173 L HA -0.070 4.271 4.340 0.002 0.000 0.208 173 L C 2.580 179.598 176.870 0.247 0.000 1.077 173 L CA 2.513 57.479 54.840 0.210 0.000 0.747 173 L CB -0.584 41.578 42.059 0.173 0.000 0.896 173 L HN 1.099 nan 8.230 nan 0.000 0.432 174 E N -0.653 119.712 120.200 0.275 0.000 2.085 174 E HA -0.223 4.128 4.350 0.002 0.000 0.194 174 E C 2.100 178.965 176.600 0.440 0.000 0.994 174 E CA 1.819 58.417 56.400 0.330 0.000 0.801 174 E CB 0.071 29.996 29.700 0.375 0.000 0.743 174 E HN 0.386 nan 8.360 nan 0.000 0.453 175 V N 1.149 121.320 119.914 0.429 0.000 2.307 175 V HA -0.237 3.884 4.120 0.002 0.000 0.245 175 V C 2.433 178.681 176.094 0.256 0.000 1.045 175 V CA 2.222 64.718 62.300 0.327 0.000 1.024 175 V CB -0.579 31.322 31.823 0.130 0.000 0.651 175 V HN 0.394 nan 8.190 nan 0.000 0.449 176 E N -0.085 120.256 120.200 0.234 0.000 2.110 176 E HA -0.297 4.054 4.350 0.002 0.000 0.193 176 E C 2.017 178.738 176.600 0.203 0.000 0.988 176 E CA 1.500 58.023 56.400 0.204 0.000 0.804 176 E CB -0.175 29.649 29.700 0.206 0.000 0.745 176 E HN 0.614 nan 8.360 nan 0.000 0.458 177 D N 0.360 120.900 120.400 0.235 0.000 2.084 177 D HA -0.205 4.436 4.640 0.002 0.000 0.194 177 D C 2.137 178.555 176.300 0.198 0.000 0.990 177 D CA 1.194 55.348 54.000 0.256 0.000 0.826 177 D CB -0.117 40.835 40.800 0.253 0.000 0.971 177 D HN 0.017 nan 8.370 nan 0.000 0.453 178 R N 0.398 121.024 120.500 0.210 0.000 2.075 178 R HA -0.037 4.304 4.340 0.002 0.000 0.232 178 R C 2.358 178.736 176.300 0.129 0.000 1.126 178 R CA 1.053 57.255 56.100 0.171 0.000 0.963 178 R CB -0.901 29.561 30.300 0.272 0.000 0.858 178 R HN 0.110 nan 8.270 nan 0.000 0.435 179 V N 0.192 120.199 119.914 0.154 0.000 2.343 179 V HA -0.251 3.870 4.120 0.002 0.000 0.247 179 V C 1.998 178.133 176.094 0.069 0.000 1.051 179 V CA 2.391 64.761 62.300 0.116 0.000 1.036 179 V CB -0.678 31.215 31.823 0.118 0.000 0.654 179 V HN 0.457 nan 8.190 nan 0.000 0.451 180 T N -0.769 113.800 114.554 0.024 0.000 2.746 180 T HA -0.210 4.142 4.350 0.002 0.000 0.267 180 T C 1.827 176.381 174.700 -0.242 0.000 1.039 180 T CA 1.623 63.683 62.100 -0.066 0.000 1.142 180 T CB -0.374 68.453 68.868 -0.068 0.000 0.866 180 T HN 0.490 nan 8.240 nan 0.000 0.444 181 D N 1.016 121.188 120.400 -0.379 0.000 2.097 181 D HA -0.054 4.587 4.640 0.002 0.000 0.195 181 D C 2.072 178.315 176.300 -0.096 0.000 0.989 181 D CA 0.898 54.676 54.000 -0.370 0.000 0.827 181 D CB -0.230 40.450 40.800 -0.200 0.000 0.966 181 D HN 0.364 nan 8.370 nan 0.000 0.456 182 I N 0.324 120.906 120.570 0.020 0.000 2.202 182 I HA -0.245 3.926 4.170 0.002 0.000 0.242 182 I C 2.608 178.849 176.117 0.206 0.000 1.091 182 I CA 0.515 61.910 61.300 0.158 0.000 1.368 182 I CB -0.187 37.925 38.000 0.186 0.000 1.058 182 I HN 0.028 nan 8.210 nan 0.000 0.410 183 L N 0.698 122.011 121.223 0.149 0.000 2.046 183 L HA -0.242 4.099 4.340 0.002 0.000 0.208 183 L C 2.669 179.622 176.870 0.138 0.000 1.077 183 L CA 1.443 56.404 54.840 0.200 0.000 0.747 183 L CB -0.587 41.615 42.059 0.239 0.000 0.896 183 L HN 0.249 nan 8.230 nan 0.000 0.432 184 K N 0.073 120.492 120.400 0.033 0.000 2.103 184 K HA -0.269 4.052 4.320 0.002 0.000 0.207 184 K C 2.156 178.737 176.600 -0.033 0.000 1.048 184 K CA 1.628 57.906 56.287 -0.015 0.000 0.930 184 K CB -0.019 32.442 32.500 -0.065 0.000 0.716 184 K HN 0.318 nan 8.250 nan 0.000 0.444 185 Q N -1.026 118.731 119.800 -0.071 0.000 2.172 185 Q HA -0.132 4.209 4.340 0.002 0.000 0.200 185 Q C 0.847 176.623 176.000 -0.373 0.000 0.964 185 Q CA 1.305 56.957 55.803 -0.252 0.000 0.855 185 Q CB 0.203 28.722 28.738 -0.365 0.000 0.918 185 Q HN 0.421 nan 8.270 nan 0.000 0.444 186 Y N -2.115 118.212 120.300 0.044 0.000 2.444 186 Y HA 0.362 4.913 4.550 0.002 0.000 0.252 186 Y C 1.724 177.672 175.900 0.081 0.000 1.091 186 Y CA 0.310 58.443 58.100 0.054 0.000 1.276 186 Y CB 0.425 38.913 38.460 0.046 0.000 1.170 186 Y HN 0.132 nan 8.280 nan 0.000 0.517 187 A N 0.261 123.226 122.820 0.242 0.000 2.167 187 A HA 0.396 4.717 4.320 0.002 0.000 0.214 187 A C 1.945 179.637 177.584 0.181 0.000 1.151 187 A CA 1.056 53.248 52.037 0.259 0.000 0.735 187 A CB -1.091 18.141 19.000 0.387 0.000 0.802 187 A HN 0.502 nan 8.150 nan 0.000 0.467 188 G N -0.079 108.786 108.800 0.109 0.000 2.574 188 G HA2 -0.366 3.595 3.960 0.002 0.000 0.286 188 G HA3 -0.366 3.595 3.960 0.002 0.000 0.286 188 G C 0.525 175.464 174.900 0.064 0.000 1.212 188 G CA 0.524 45.668 45.100 0.073 0.000 0.979 188 G HN 0.454 nan 8.290 nan 0.000 0.557 189 E N 1.031 121.273 120.200 0.071 0.000 2.427 189 E HA 0.067 4.418 4.350 0.002 0.000 0.196 189 E C 2.732 179.388 176.600 0.093 0.000 1.028 189 E CA 0.999 57.439 56.400 0.067 0.000 0.864 189 E CB -0.072 29.671 29.700 0.072 0.000 0.813 189 E HN 0.587 nan 8.360 nan 0.000 0.514 190 S N 0.776 116.559 115.700 0.138 0.000 2.423 190 S HA -0.126 4.346 4.470 0.002 0.000 0.231 190 S C 1.025 175.648 174.600 0.040 0.000 1.014 190 S CA 0.120 58.445 58.200 0.209 0.000 0.965 190 S CB -0.157 63.253 63.200 0.350 0.000 0.785 190 S HN 0.166 nan 8.310 nan 0.000 0.495 191 L N 2.104 123.246 121.223 -0.135 0.000 2.407 191 L HA 0.387 4.728 4.340 0.002 0.000 0.282 191 L C 0.647 177.360 176.870 -0.261 0.000 1.110 191 L CA -0.499 54.009 54.840 -0.552 0.000 0.863 191 L CB -0.107 41.751 42.059 -0.335 0.000 1.207 191 L HN 0.202 nan 8.230 nan 0.000 0.454 192 F N 4.788 124.520 119.950 -0.365 0.000 2.128 192 F HA 0.365 4.893 4.527 0.002 0.000 0.295 192 F C 1.261 176.999 175.800 -0.104 0.000 1.100 192 F CA 1.171 59.076 58.000 -0.159 0.000 1.260 192 F CB 0.008 38.942 39.000 -0.109 0.000 1.009 192 F HN 0.578 nan 8.300 nan 0.000 0.476 193 G N -1.337 107.391 108.800 -0.121 0.000 2.335 193 G HA2 0.377 4.338 3.960 0.002 0.000 0.291 193 G HA3 0.377 4.338 3.960 0.002 0.000 0.291 193 G C -1.414 173.529 174.900 0.072 0.000 1.261 193 G CA -0.094 44.948 45.100 -0.097 0.000 0.871 193 G HN 0.228 nan 8.290 nan 0.000 0.491 194 T N -1.630 113.019 114.554 0.158 0.000 2.903 194 T HA 0.573 4.924 4.350 0.002 0.000 0.299 194 T C 1.089 175.983 174.700 0.324 0.000 1.093 194 T CA 0.825 63.074 62.100 0.248 0.000 1.002 194 T CB 1.721 70.707 68.868 0.197 0.000 1.127 194 T HN 1.071 nan 8.240 nan 0.000 0.488 195 S N 2.453 118.393 115.700 0.398 0.000 2.436 195 S HA 0.047 4.518 4.470 0.002 0.000 0.228 195 S C 0.948 175.679 174.600 0.218 0.000 1.014 195 S CA 0.215 58.593 58.200 0.296 0.000 0.950 195 S CB -0.390 62.939 63.200 0.214 0.000 0.784 195 S HN 0.683 nan 8.310 nan 0.000 0.504 196 N N 2.115 120.951 118.700 0.227 0.000 2.400 196 N HA 0.039 4.781 4.740 0.002 0.000 0.267 196 N C 1.085 176.730 175.510 0.226 0.000 1.208 196 N CA 0.090 53.262 53.050 0.203 0.000 0.951 196 N CB 1.158 39.768 38.487 0.205 0.000 1.227 196 N HN 0.074 nan 8.380 nan 0.000 0.488 197 V N 3.393 123.463 119.914 0.260 0.000 2.332 197 V HA -0.256 3.865 4.120 0.002 0.000 0.248 197 V C 2.115 178.372 176.094 0.271 0.000 1.055 197 V CA 1.971 64.478 62.300 0.345 0.000 1.038 197 V CB -1.003 31.105 31.823 0.475 0.000 0.651 197 V HN 0.768 nan 8.190 nan 0.000 0.450 198 H N 0.453 119.618 119.070 0.159 0.000 2.321 198 H HA -0.118 4.439 4.556 0.002 0.000 0.300 198 H C 1.945 177.279 175.328 0.009 0.000 1.087 198 H CA 1.942 58.038 56.048 0.081 0.000 1.319 198 H CB -0.346 29.468 29.762 0.088 0.000 1.379 198 H HN 0.348 nan 8.280 nan 0.000 0.501 199 L N -0.305 120.811 121.223 -0.179 0.000 2.291 199 L HA 0.007 4.348 4.340 0.002 0.000 0.214 199 L C 2.730 179.569 176.870 -0.052 0.000 1.120 199 L CA 0.695 55.422 54.840 -0.188 0.000 0.799 199 L CB -0.536 41.578 42.059 0.091 0.000 0.925 199 L HN 0.450 nan 8.230 nan 0.000 0.446 200 A N -0.815 122.019 122.820 0.023 0.000 1.929 200 A HA -0.238 4.084 4.320 0.002 0.000 0.216 200 A C 2.207 179.761 177.584 -0.049 0.000 1.176 200 A CA 1.352 53.446 52.037 0.094 0.000 0.628 200 A CB -0.762 18.387 19.000 0.248 0.000 0.816 200 A HN 0.512 nan 8.150 nan 0.000 0.444 201 H N -0.339 118.400 119.070 -0.551 0.000 2.299 201 H HA -0.120 4.437 4.556 0.002 0.000 0.302 201 H C 2.235 177.229 175.328 -0.557 0.000 1.078 201 H CA 1.691 57.069 56.048 -1.116 0.000 1.323 201 H CB -0.064 28.876 29.762 -1.369 0.000 1.381 201 H HN 0.468 nan 8.280 nan 0.000 0.498 202 K N -0.288 119.728 120.400 -0.639 0.000 2.063 202 K HA -0.171 4.150 4.320 0.002 0.000 0.208 202 K C 1.289 177.546 176.600 -0.573 0.000 1.048 202 K CA 1.689 57.546 56.287 -0.716 0.000 0.928 202 K CB -0.022 31.959 32.500 -0.866 0.000 0.713 202 K HN 0.501 nan 8.250 nan 0.000 0.442 203 H N -1.107 117.852 119.070 -0.185 0.000 2.529 203 H HA 0.162 4.719 4.556 0.002 0.000 0.277 203 H C 0.540 175.835 175.328 -0.056 0.000 1.004 203 H CA 0.645 56.633 56.048 -0.100 0.000 1.167 203 H CB 0.690 30.413 29.762 -0.066 0.000 1.445 203 H HN 0.515 nan 8.280 nan 0.000 0.554 204 G N 1.631 110.447 108.800 0.028 0.000 2.295 204 G HA2 -0.265 3.696 3.960 0.002 0.000 0.287 204 G HA3 -0.265 3.696 3.960 0.002 0.000 0.287 204 G C -0.057 174.892 174.900 0.081 0.000 1.055 204 G CA 0.240 45.383 45.100 0.072 0.000 0.922 204 G HN 0.282 nan 8.290 nan 0.000 0.503 205 L N -1.318 119.964 121.223 0.097 0.000 2.313 205 L HA 0.654 4.995 4.340 0.002 0.000 0.268 205 L C 1.241 178.153 176.870 0.069 0.000 1.010 205 L CA -1.375 53.495 54.840 0.050 0.000 0.814 205 L CB 1.184 43.268 42.059 0.042 0.000 1.304 205 L HN 0.113 nan 8.230 nan 0.000 0.441 206 R N 0.188 120.656 120.500 -0.054 0.000 2.582 206 R HA 0.348 4.689 4.340 0.002 0.000 0.271 206 R C -0.669 175.648 176.300 0.029 0.000 1.078 206 R CA -0.539 55.513 56.100 -0.081 0.000 1.127 206 R CB 1.169 31.245 30.300 -0.372 0.000 1.038 206 R HN 0.453 nan 8.270 nan 0.000 0.500 207 V N -0.863 119.129 119.914 0.129 0.000 2.785 207 V HA 0.537 4.659 4.120 0.002 0.000 0.300 207 V C 0.030 176.280 176.094 0.260 0.000 1.062 207 V CA -0.520 61.916 62.300 0.226 0.000 1.029 207 V CB 1.661 33.651 31.823 0.279 0.000 1.024 207 V HN 0.684 nan 8.190 nan 0.000 0.477 208 S N 1.924 117.827 115.700 0.339 0.000 2.548 208 S HA 0.933 5.405 4.470 0.002 0.000 0.276 208 S C -0.350 174.472 174.600 0.370 0.000 1.129 208 S CA 0.357 58.832 58.200 0.458 0.000 0.931 208 S CB 1.227 64.814 63.200 0.645 0.000 1.068 208 S HN 2.205 nan 8.310 nan 0.000 0.480 209 G N 1.603 110.541 108.800 0.232 0.000 2.328 209 G HA2 0.526 4.487 3.960 0.002 0.000 0.295 209 G HA3 0.526 4.487 3.960 0.002 0.000 0.295 209 G C -0.787 174.081 174.900 -0.054 0.000 1.413 209 G CA 0.092 45.187 45.100 -0.008 0.000 0.817 209 G HN 1.270 nan 8.290 nan 0.000 0.546 210 T N -2.582 111.855 114.554 -0.195 0.000 2.864 210 T HA 0.712 5.063 4.350 0.002 0.000 0.289 210 T C 0.120 174.598 174.700 -0.369 0.000 1.082 210 T CA -0.338 61.591 62.100 -0.284 0.000 1.009 210 T CB 1.360 69.971 68.868 -0.428 0.000 1.234 210 T HN 1.659 nan 8.240 nan 0.000 0.526 211 H N 0.279 119.042 119.070 -0.511 0.000 2.852 211 H HA 0.592 5.149 4.556 0.002 0.000 0.362 211 H C -2.621 172.399 175.328 -0.514 0.000 1.122 211 H CA -1.243 54.378 56.048 -0.712 0.000 1.419 211 H CB -0.101 28.698 29.762 -1.606 0.000 1.401 211 H HN 0.494 nan 8.280 nan 0.000 0.609 212 P HA 0.131 nan 4.420 nan 0.000 0.289 212 P C 0.201 177.495 177.300 -0.010 0.000 1.300 212 P CA -0.551 62.353 63.100 -0.326 0.000 0.828 212 P CB 1.482 32.980 31.700 -0.335 0.000 1.235 213 H N 0.212 119.277 119.070 -0.008 0.000 2.387 213 H HA -0.131 4.426 4.556 0.002 0.000 0.299 213 H C 1.832 177.260 175.328 0.167 0.000 1.090 213 H CA 2.079 58.156 56.048 0.047 0.000 1.332 213 H CB -0.296 29.445 29.762 -0.035 0.000 1.386 213 H HN 0.612 nan 8.280 nan 0.000 0.516 214 E N 0.483 120.904 120.200 0.369 0.000 2.160 214 E HA -0.212 4.139 4.350 0.002 0.000 0.195 214 E C 2.231 179.155 176.600 0.540 0.000 0.991 214 E CA 0.901 57.560 56.400 0.432 0.000 0.810 214 E CB -0.740 29.288 29.700 0.547 0.000 0.742 214 E HN 0.565 nan 8.360 nan 0.000 0.466 215 W N 1.828 123.322 121.300 0.324 0.000 2.355 215 W HA -0.186 4.475 4.660 0.002 0.000 0.309 215 W C 1.708 178.478 176.519 0.418 0.000 1.206 215 W CA 0.962 58.508 57.345 0.335 0.000 1.284 215 W CB 0.056 29.579 29.460 0.106 0.000 1.145 215 W HN 0.076 nan 8.180 nan 0.000 0.502 216 I N 1.177 121.896 120.570 0.248 0.000 2.252 216 I HA -0.276 3.895 4.170 0.002 0.000 0.245 216 I C 2.433 178.684 176.117 0.224 0.000 1.102 216 I CA 1.459 62.831 61.300 0.120 0.000 1.385 216 I CB -1.597 36.464 38.000 0.101 0.000 1.064 216 I HN 0.162 nan 8.210 nan 0.000 0.414 217 Q N -0.065 119.869 119.800 0.223 0.000 2.135 217 Q HA -0.237 4.104 4.340 0.002 0.000 0.204 217 Q C 2.259 178.380 176.000 0.200 0.000 0.981 217 Q CA 1.667 57.608 55.803 0.230 0.000 0.856 217 Q CB -0.355 28.488 28.738 0.174 0.000 0.902 217 Q HN 0.443 nan 8.270 nan 0.000 0.425 218 F N 0.938 120.925 119.950 0.062 0.000 2.102 218 F HA -0.247 4.281 4.527 0.002 0.000 0.298 218 F C 2.121 177.769 175.800 -0.253 0.000 1.105 218 F CA 1.672 59.612 58.000 -0.100 0.000 1.239 218 F CB -0.252 38.696 39.000 -0.087 0.000 0.991 218 F HN 0.148 nan 8.300 nan 0.000 0.474 219 H N -0.630 118.301 119.070 -0.231 0.000 2.421 219 H HA -0.050 4.508 4.556 0.002 0.000 0.298 219 H C 2.447 177.660 175.328 -0.192 0.000 1.087 219 H CA 1.216 57.131 56.048 -0.222 0.000 1.330 219 H CB -0.816 28.891 29.762 -0.092 0.000 1.388 219 H HN 0.471 nan 8.280 nan 0.000 0.526 220 G N 0.419 109.225 108.800 0.009 0.000 2.408 220 G HA2 -0.164 3.797 3.960 0.002 0.000 0.217 220 G HA3 -0.164 3.797 3.960 0.002 0.000 0.217 220 G C 1.965 176.568 174.900 -0.495 0.000 1.150 220 G CA 0.807 45.800 45.100 -0.178 0.000 0.776 220 G HN 0.457 nan 8.290 nan 0.000 0.542 221 A N 0.574 123.170 122.820 -0.374 0.000 1.929 221 A HA 0.135 4.457 4.320 0.002 0.000 0.216 221 A C 2.286 179.472 177.584 -0.663 0.000 1.176 221 A CA 1.195 52.982 52.037 -0.417 0.000 0.628 221 A CB -0.156 18.710 19.000 -0.224 0.000 0.816 221 A HN 0.278 nan 8.150 nan 0.000 0.444 222 I N -2.073 117.989 120.570 -0.846 0.000 2.339 222 I HA -0.065 4.106 4.170 0.002 0.000 0.245 222 I C 1.825 177.392 176.117 -0.916 0.000 1.096 222 I CA 1.241 61.907 61.300 -1.058 0.000 1.408 222 I CB -1.535 35.570 38.000 -1.492 0.000 1.092 222 I HN 0.386 nan 8.210 nan 0.000 0.423 223 Y N 1.201 121.235 120.300 -0.444 0.000 2.462 223 Y HA 0.474 5.026 4.550 0.002 0.000 0.261 223 Y C 1.409 177.134 175.900 -0.292 0.000 1.146 223 Y CA 0.168 58.097 58.100 -0.285 0.000 1.283 223 Y CB -0.276 38.093 38.460 -0.152 0.000 1.090 223 Y HN 0.274 nan 8.280 nan 0.000 0.526 224 G N -1.019 107.582 108.800 -0.331 0.000 2.662 224 G HA2 -0.252 3.709 3.960 0.002 0.000 0.686 224 G HA3 -0.252 3.709 3.960 0.002 0.000 0.686 224 G C -0.268 174.351 174.900 -0.469 0.000 1.271 224 G CA -0.548 44.290 45.100 -0.438 0.000 0.816 224 G HN 0.093 nan 8.290 nan 0.000 0.608 225 Y N 0.624 120.788 120.300 -0.228 0.000 2.263 225 Y HA 0.003 4.554 4.550 0.002 0.000 0.292 225 Y C 2.910 178.676 175.900 -0.225 0.000 1.130 225 Y CA 1.900 59.777 58.100 -0.372 0.000 1.179 225 Y CB -0.232 37.960 38.460 -0.447 0.000 0.998 225 Y HN 0.618 nan 8.280 nan 0.000 0.532 226 K N -0.735 119.660 120.400 -0.009 0.000 2.063 226 K HA -0.155 4.166 4.320 0.002 0.000 0.208 226 K C 1.548 178.149 176.600 0.001 0.000 1.048 226 K CA 1.457 57.739 56.287 -0.008 0.000 0.928 226 K CB -0.131 32.358 32.500 -0.019 0.000 0.713 226 K HN 0.228 nan 8.250 nan 0.000 0.442 227 M N -0.401 119.200 119.600 0.002 0.000 2.428 227 M HA 0.161 4.642 4.480 0.002 0.000 0.239 227 M C 1.773 178.129 176.300 0.094 0.000 1.121 227 M CA 0.106 55.435 55.300 0.048 0.000 1.019 227 M CB -0.135 32.481 32.600 0.026 0.000 1.485 227 M HN 0.080 nan 8.290 nan 0.000 0.484 228 A N 1.855 124.721 122.820 0.076 0.000 1.859 228 A HA -0.260 4.061 4.320 0.002 0.000 0.218 228 A C 1.984 179.649 177.584 0.136 0.000 1.209 228 A CA 2.612 54.733 52.037 0.141 0.000 0.639 228 A CB -1.165 17.964 19.000 0.214 0.000 0.835 228 A HN 0.566 nan 8.150 nan 0.000 0.450 229 N N -2.196 116.618 118.700 0.190 0.000 2.069 229 N HA -0.213 4.528 4.740 0.002 0.000 0.191 229 N C 1.772 177.327 175.510 0.075 0.000 1.031 229 N CA 1.785 54.924 53.050 0.148 0.000 0.852 229 N CB -0.355 38.234 38.487 0.170 0.000 1.018 229 N HN 0.623 nan 8.380 nan 0.000 0.423 230 Y N 1.452 121.765 120.300 0.021 0.000 2.114 230 Y HA -0.209 4.342 4.550 0.002 0.000 0.284 230 Y C 2.101 178.037 175.900 0.060 0.000 1.143 230 Y CA 1.281 59.435 58.100 0.091 0.000 1.135 230 Y CB -0.440 38.062 38.460 0.069 0.000 0.980 230 Y HN -0.159 nan 8.280 nan 0.000 0.499 231 V N 0.377 120.326 119.914 0.059 0.000 2.515 231 V HA -0.287 3.834 4.120 0.002 0.000 0.250 231 V C 2.609 178.519 176.094 -0.307 0.000 1.058 231 V CA 1.534 63.772 62.300 -0.103 0.000 1.064 231 V CB -1.605 30.118 31.823 -0.167 0.000 0.675 231 V HN 0.567 nan 8.190 nan 0.000 0.461 232 A N -0.307 122.204 122.820 -0.515 0.000 1.902 232 A HA -0.223 4.098 4.320 0.002 0.000 0.217 232 A C 2.267 179.801 177.584 -0.083 0.000 1.181 232 A CA 2.182 53.722 52.037 -0.827 0.000 0.623 232 A CB -0.444 18.163 19.000 -0.654 0.000 0.818 232 A HN 0.481 nan 8.150 nan 0.000 0.443 233 M N -0.985 118.541 119.600 -0.124 0.000 2.132 233 M HA -0.120 4.361 4.480 0.002 0.000 0.263 233 M C 2.075 178.408 176.300 0.056 0.000 1.065 233 M CA 1.252 56.527 55.300 -0.042 0.000 1.122 233 M CB -0.392 31.937 32.600 -0.451 0.000 1.365 233 M HN 0.361 nan 8.290 nan 0.000 0.411 234 E N 0.639 120.778 120.200 -0.102 0.000 2.077 234 E HA -0.187 4.164 4.350 0.002 0.000 0.193 234 E C 1.537 178.214 176.600 0.129 0.000 0.989 234 E CA 1.281 57.684 56.400 0.005 0.000 0.800 234 E CB -0.359 29.290 29.700 -0.085 0.000 0.746 234 E HN 0.491 nan 8.360 nan 0.000 0.452 235 D N -0.129 120.398 120.400 0.212 0.000 2.144 235 D HA -0.145 4.497 4.640 0.002 0.000 0.200 235 D C 1.598 178.161 176.300 0.439 0.000 0.978 235 D CA 0.434 54.658 54.000 0.373 0.000 0.833 235 D CB -0.428 40.755 40.800 0.638 0.000 0.961 235 D HN 0.325 nan 8.370 nan 0.000 0.470 236 W N 1.294 122.792 121.300 0.331 0.000 2.363 236 W HA -0.115 4.546 4.660 0.002 0.000 0.296 236 W C 1.814 178.390 176.519 0.095 0.000 1.212 236 W CA 0.713 58.159 57.345 0.168 0.000 1.260 236 W CB -0.139 29.438 29.460 0.195 0.000 1.131 236 W HN -0.050 nan 8.180 nan 0.000 0.530 237 I N 0.791 121.500 120.570 0.232 0.000 2.315 237 I HA -0.354 3.817 4.170 0.002 0.000 0.248 237 I C 2.546 178.641 176.117 -0.037 0.000 1.117 237 I CA 1.407 62.741 61.300 0.057 0.000 1.404 237 I CB -0.886 37.150 38.000 0.060 0.000 1.071 237 I HN 0.017 nan 8.210 nan 0.000 0.419 238 N N 1.226 119.915 118.700 -0.018 0.000 2.166 238 N HA -0.151 4.591 4.740 0.002 0.000 0.186 238 N C 1.817 177.211 175.510 -0.193 0.000 1.019 238 N CA 1.569 54.576 53.050 -0.072 0.000 0.856 238 N CB 0.105 38.572 38.487 -0.035 0.000 0.993 238 N HN 0.162 nan 8.380 nan 0.000 0.426 239 V N -0.161 119.550 119.914 -0.338 0.000 2.346 239 V HA -0.128 3.993 4.120 0.002 0.000 0.244 239 V C 1.166 176.786 176.094 -0.791 0.000 1.037 239 V CA 1.311 63.207 62.300 -0.672 0.000 1.029 239 V CB -0.609 30.570 31.823 -1.073 0.000 0.663 239 V HN 0.261 nan 8.190 nan 0.000 0.454 240 Y N -0.540 119.534 120.300 -0.377 0.000 2.467 240 Y HA 0.264 4.815 4.550 0.002 0.000 0.250 240 Y C 0.726 176.517 175.900 -0.182 0.000 1.155 240 Y CA -1.086 56.826 58.100 -0.313 0.000 1.249 240 Y CB -0.204 37.936 38.460 -0.534 0.000 1.146 240 Y HN 0.304 nan 8.280 nan 0.000 0.524 241 D N 0.315 120.679 120.400 -0.059 0.000 2.701 241 D HA -0.223 4.418 4.640 0.002 0.000 0.235 241 D C 1.552 177.833 176.300 -0.032 0.000 1.155 241 D CA 1.491 55.468 54.000 -0.038 0.000 0.649 241 D CB -1.286 39.498 40.800 -0.026 0.000 1.050 241 D HN 0.696 nan 8.370 nan 0.000 0.425 242 G N -0.874 107.894 108.800 -0.052 0.000 2.232 242 G HA2 -0.255 3.706 3.960 0.002 0.000 0.226 242 G HA3 -0.255 3.706 3.960 0.002 0.000 0.226 242 G C 0.057 174.926 174.900 -0.052 0.000 0.996 242 G CA 0.204 45.253 45.100 -0.085 0.000 0.626 242 G HN 0.436 nan 8.290 nan 0.000 0.509 243 D N 0.376 120.767 120.400 -0.016 0.000 2.360 243 D HA 0.473 5.114 4.640 0.002 0.000 0.242 243 D C 1.713 177.970 176.300 -0.072 0.000 1.184 243 D CA 0.299 54.267 54.000 -0.052 0.000 0.930 243 D CB 0.311 41.080 40.800 -0.051 0.000 1.161 243 D HN 0.542 nan 8.370 nan 0.000 0.447 244 L N 0.064 121.199 121.223 -0.146 0.000 3.660 244 L HA -0.215 4.127 4.340 0.002 0.000 0.440 244 L C 1.079 178.100 176.870 0.250 0.000 1.262 244 L CA 0.331 55.149 54.840 -0.036 0.000 0.837 244 L CB -1.775 40.202 42.059 -0.137 0.000 1.689 244 L HN 0.531 nan 8.230 nan 0.000 0.890 245 G N 0.151 109.036 108.800 0.141 0.000 3.392 245 G HA2 0.276 4.237 3.960 0.002 0.000 0.247 245 G HA3 0.276 4.237 3.960 0.002 0.000 0.247 245 G C 0.466 175.616 174.900 0.416 0.000 1.161 245 G CA 0.280 45.515 45.100 0.226 0.000 1.739 245 G HN 0.301 nan 8.290 nan 0.000 0.619 246 T N -0.279 114.447 114.554 0.288 0.000 2.829 246 T HA 0.508 4.859 4.350 0.002 0.000 0.280 246 T C -0.742 173.945 174.700 -0.023 0.000 0.999 246 T CA -0.474 61.692 62.100 0.110 0.000 0.983 246 T CB 2.569 71.395 68.868 -0.070 0.000 0.968 246 T HN 0.042 nan 8.240 nan 0.000 0.446 247 V N 4.521 124.340 119.914 -0.157 0.000 2.656 247 V HA 0.596 4.717 4.120 0.002 0.000 0.307 247 V C -0.886 174.958 176.094 -0.416 0.000 1.051 247 V CA -1.017 61.115 62.300 -0.279 0.000 0.893 247 V CB 1.636 33.169 31.823 -0.484 0.000 0.999 247 V HN 0.803 nan 8.190 nan 0.000 0.426 248 L N 5.258 126.225 121.223 -0.427 0.000 2.349 248 L HA 0.411 4.752 4.340 0.002 0.000 0.275 248 L C 1.416 177.970 176.870 -0.526 0.000 1.115 248 L CA 0.466 55.013 54.840 -0.489 0.000 0.820 248 L CB 1.875 43.604 42.059 -0.550 0.000 1.135 248 L HN 0.961 nan 8.230 nan 0.000 0.445 249 T N -3.774 110.426 114.554 -0.590 0.000 2.971 249 T HA -0.003 4.348 4.350 0.002 0.000 0.252 249 T C 0.912 175.465 174.700 -0.244 0.000 1.022 249 T CA 0.194 61.793 62.100 -0.835 0.000 0.980 249 T CB 0.051 68.329 68.868 -0.984 0.000 1.044 249 T HN 0.662 nan 8.240 nan 0.000 0.501 250 D N 1.314 121.651 120.400 -0.105 0.000 2.339 250 D HA 0.017 4.658 4.640 0.002 0.000 0.217 250 D C 1.382 177.647 176.300 -0.058 0.000 1.050 250 D CA 0.234 54.221 54.000 -0.022 0.000 0.856 250 D CB -0.610 40.174 40.800 -0.027 0.000 0.922 250 D HN 0.283 nan 8.370 nan 0.000 0.518 251 T N 0.115 114.622 114.554 -0.078 0.000 2.624 251 T HA -0.239 4.113 4.350 0.002 0.000 0.268 251 T C 0.430 174.826 174.700 -0.507 0.000 1.041 251 T CA 1.436 63.345 62.100 -0.318 0.000 1.159 251 T CB -0.399 68.223 68.868 -0.410 0.000 0.863 251 T HN 0.293 nan 8.240 nan 0.000 0.434 252 Y N 1.055 121.393 120.300 0.063 0.000 2.736 252 Y HA 0.467 5.018 4.550 0.002 0.000 0.293 252 Y C 0.371 176.281 175.900 0.017 0.000 1.062 252 Y CA -0.805 57.304 58.100 0.016 0.000 1.247 252 Y CB -0.434 38.058 38.460 0.052 0.000 1.200 252 Y HN 0.058 nan 8.280 nan 0.000 0.552 253 T N -0.906 113.705 114.554 0.095 0.000 0.545 253 T HA -0.177 4.174 4.350 0.002 0.000 0.773 253 T C 1.047 175.822 174.700 0.126 0.000 0.992 253 T CA 0.637 62.794 62.100 0.094 0.000 4.074 253 T CB -0.253 68.667 68.868 0.087 0.000 2.302 253 T HN 0.490 nan 8.240 nan 0.000 0.398 254 T N 2.226 116.847 114.554 0.112 0.000 2.915 254 T HA -0.092 4.259 4.350 0.002 0.000 0.269 254 T C 1.658 176.431 174.700 0.120 0.000 1.071 254 T CA 1.606 63.778 62.100 0.119 0.000 1.132 254 T CB -0.136 68.813 68.868 0.135 0.000 0.878 254 T HN 0.615 nan 8.240 nan 0.000 0.479 255 D N 0.803 121.258 120.400 0.092 0.000 2.144 255 D HA -0.047 4.594 4.640 0.002 0.000 0.199 255 D C 2.209 178.557 176.300 0.081 0.000 0.984 255 D CA 0.629 54.671 54.000 0.068 0.000 0.834 255 D CB -0.397 40.434 40.800 0.052 0.000 0.955 255 D HN 0.214 nan 8.370 nan 0.000 0.465 256 V N 0.737 120.714 119.914 0.105 0.000 2.358 256 V HA -0.203 3.918 4.120 0.002 0.000 0.246 256 V C 2.122 178.285 176.094 0.115 0.000 1.047 256 V CA 1.142 63.502 62.300 0.100 0.000 1.035 256 V CB -0.538 31.358 31.823 0.121 0.000 0.658 256 V HN 0.089 nan 8.190 nan 0.000 0.452 257 F N 0.042 120.003 119.950 0.018 0.000 2.046 257 F HA -0.255 4.273 4.527 0.002 0.000 0.297 257 F C 2.466 178.236 175.800 -0.050 0.000 1.123 257 F CA 2.034 60.016 58.000 -0.029 0.000 1.199 257 F CB -0.189 38.746 39.000 -0.107 0.000 0.972 257 F HN 0.028 nan 8.300 nan 0.000 0.474 258 M N 0.212 119.916 119.600 0.174 0.000 2.108 258 M HA -0.225 4.256 4.480 0.002 0.000 0.261 258 M C 2.351 178.677 176.300 0.043 0.000 1.066 258 M CA 1.650 57.005 55.300 0.091 0.000 1.107 258 M CB -1.536 31.096 32.600 0.054 0.000 1.356 258 M HN 0.228 nan 8.290 nan 0.000 0.406 259 R N 0.427 120.942 120.500 0.026 0.000 2.127 259 R HA -0.165 4.177 4.340 0.002 0.000 0.238 259 R C 0.773 177.072 176.300 -0.002 0.000 1.134 259 R CA 1.806 57.914 56.100 0.013 0.000 0.975 259 R CB -0.111 30.197 30.300 0.012 0.000 0.865 259 R HN 0.475 nan 8.270 nan 0.000 0.447 260 N N -0.864 117.816 118.700 -0.033 0.000 2.203 260 N HA 0.020 4.761 4.740 0.002 0.000 0.207 260 N C -0.901 174.601 175.510 -0.013 0.000 1.130 260 N CA -0.327 52.700 53.050 -0.039 0.000 0.861 260 N CB 0.362 38.823 38.487 -0.044 0.000 1.005 260 N HN -0.001 nan 8.380 nan 0.000 0.507 261 F N 3.114 122.902 119.950 -0.270 0.000 2.494 261 F HA 0.138 4.666 4.527 0.002 0.000 0.369 261 F C 0.885 176.637 175.800 -0.080 0.000 1.098 261 F CA -1.588 56.245 58.000 -0.278 0.000 1.154 261 F CB -0.317 38.517 39.000 -0.276 0.000 1.103 261 F HN -0.043 nan 8.300 nan 0.000 0.549 262 S N 5.191 120.890 115.700 -0.001 0.000 2.601 262 S HA 0.199 4.670 4.470 0.002 0.000 0.271 262 S C 1.339 175.773 174.600 -0.277 0.000 1.305 262 S CA -0.599 57.528 58.200 -0.122 0.000 1.022 262 S CB 1.373 64.523 63.200 -0.084 0.000 0.940 262 S HN 0.826 nan 8.310 nan 0.000 0.525 263 K N 1.622 121.915 120.400 -0.178 0.000 2.063 263 K HA -0.188 4.133 4.320 0.002 0.000 0.208 263 K C 2.149 178.678 176.600 -0.119 0.000 1.048 263 K CA 1.674 57.873 56.287 -0.147 0.000 0.928 263 K CB -0.281 32.174 32.500 -0.075 0.000 0.713 263 K HN 0.767 nan 8.250 nan 0.000 0.442 264 K N -0.136 120.201 120.400 -0.105 0.000 2.032 264 K HA -0.216 4.105 4.320 0.002 0.000 0.209 264 K C 1.851 178.495 176.600 0.073 0.000 1.048 264 K CA 2.046 58.305 56.287 -0.046 0.000 0.927 264 K CB -0.189 32.256 32.500 -0.093 0.000 0.712 264 K HN 0.438 nan 8.250 nan 0.000 0.441 265 H N -0.941 118.163 119.070 0.056 0.000 2.389 265 H HA -0.022 4.536 4.556 0.002 0.000 0.299 265 H C 2.053 177.496 175.328 0.192 0.000 1.081 265 H CA 0.575 56.782 56.048 0.266 0.000 1.345 265 H CB 0.083 30.056 29.762 0.352 0.000 1.393 265 H HN 0.389 nan 8.280 nan 0.000 0.520 266 A N 0.964 123.605 122.820 -0.298 0.000 1.933 266 A HA -0.196 4.125 4.320 0.002 0.000 0.218 266 A C 2.300 179.987 177.584 0.173 0.000 1.175 266 A CA 1.530 53.396 52.037 -0.285 0.000 0.628 266 A CB -0.490 18.196 19.000 -0.523 0.000 0.814 266 A HN 0.307 nan 8.150 nan 0.000 0.444 267 M N -1.560 118.095 119.600 0.092 0.000 2.236 267 M HA -0.016 4.465 4.480 0.002 0.000 0.266 267 M C 2.148 178.519 176.300 0.119 0.000 1.070 267 M CA 1.062 56.416 55.300 0.090 0.000 1.137 267 M CB -0.251 32.373 32.600 0.042 0.000 1.378 267 M HN 0.456 nan 8.290 nan 0.000 0.426 268 L N -0.020 121.291 121.223 0.148 0.000 2.044 268 L HA 0.116 4.457 4.340 0.002 0.000 0.205 268 L C 0.220 177.107 176.870 0.027 0.000 1.075 268 L CA 1.377 56.252 54.840 0.059 0.000 0.747 268 L CB -0.424 41.638 42.059 0.005 0.000 0.903 268 L HN -0.068 nan 8.230 nan 0.000 0.435 269 F N 0.146 120.227 119.950 0.219 0.000 2.484 269 F HA 0.117 4.645 4.527 0.002 0.000 0.360 269 F C 1.939 177.872 175.800 0.223 0.000 1.101 269 F CA 0.639 58.780 58.000 0.235 0.000 1.251 269 F CB 0.650 39.845 39.000 0.325 0.000 1.132 269 F HN 0.092 nan 8.300 nan 0.000 0.570 270 T N -2.241 112.501 114.554 0.313 0.000 3.067 270 T HA 0.166 4.517 4.350 0.002 0.000 0.257 270 T C 0.356 175.254 174.700 0.330 0.000 1.105 270 T CA 0.552 62.812 62.100 0.265 0.000 1.104 270 T CB -0.214 68.750 68.868 0.161 0.000 0.925 270 T HN 0.511 nan 8.240 nan 0.000 0.498 271 S N -0.031 115.862 115.700 0.320 0.000 2.588 271 S HA 0.726 5.197 4.470 0.002 0.000 0.269 271 S C -1.390 173.320 174.600 0.184 0.000 1.157 271 S CA -1.242 57.114 58.200 0.260 0.000 0.824 271 S CB 1.403 64.688 63.200 0.142 0.000 1.126 271 S HN 0.270 nan 8.310 nan 0.000 0.464 272 L N 0.716 122.004 121.223 0.109 0.000 2.319 272 L HA 0.712 5.053 4.340 0.002 0.000 0.267 272 L C -0.003 176.782 176.870 -0.142 0.000 1.011 272 L CA -0.935 53.892 54.840 -0.021 0.000 0.818 272 L CB 1.890 43.991 42.059 0.071 0.000 1.316 272 L HN 0.797 nan 8.230 nan 0.000 0.432 273 R N 0.339 120.681 120.500 -0.264 0.000 2.437 273 R HA 0.357 4.698 4.340 0.002 0.000 0.310 273 R C -1.175 174.805 176.300 -0.534 0.000 0.955 273 R CA -0.714 55.160 56.100 -0.376 0.000 0.851 273 R CB 1.153 31.227 30.300 -0.376 0.000 1.161 273 R HN 0.655 nan 8.270 nan 0.000 0.446 274 H N 2.157 120.719 119.070 -0.847 0.000 2.552 274 H HA 0.207 4.764 4.556 0.002 0.000 0.311 274 H C -0.732 174.311 175.328 -0.475 0.000 1.071 274 H CA -0.127 55.264 56.048 -1.096 0.000 1.307 274 H CB 1.471 30.451 29.762 -1.304 0.000 1.416 274 H HN 0.737 nan 8.280 nan 0.000 0.464 275 D N 2.427 122.309 120.400 -0.863 0.000 2.539 275 D HA 0.112 4.753 4.640 0.002 0.000 0.232 275 D C -0.976 175.055 176.300 -0.449 0.000 1.256 275 D CA 0.378 54.074 54.000 -0.506 0.000 0.810 275 D CB 0.569 41.239 40.800 -0.217 0.000 1.090 275 D HN 0.537 nan 8.370 nan 0.000 0.519 276 S N -1.583 113.733 115.700 -0.639 0.000 2.578 276 S HA 0.661 5.133 4.470 0.002 0.000 0.272 276 S C 0.169 174.710 174.600 -0.098 0.000 1.145 276 S CA -0.221 57.816 58.200 -0.272 0.000 0.835 276 S CB 1.233 64.349 63.200 -0.140 0.000 1.104 276 S HN 0.600 nan 8.310 nan 0.000 0.458 277 G N 1.339 110.173 108.800 0.057 0.000 2.796 277 G HA2 0.084 4.046 3.960 0.002 0.000 0.571 277 G HA3 0.084 4.046 3.960 0.002 0.000 0.571 277 G C -0.745 174.328 174.900 0.288 0.000 1.370 277 G CA 0.008 45.209 45.100 0.169 0.000 0.856 277 G HN 1.414 nan 8.290 nan 0.000 0.538 278 D N 0.993 121.518 120.400 0.208 0.000 2.417 278 D HA 0.405 5.046 4.640 0.002 0.000 0.250 278 D C 0.227 176.602 176.300 0.125 0.000 1.166 278 D CA -0.820 53.272 54.000 0.153 0.000 0.881 278 D CB 1.082 41.940 40.800 0.097 0.000 1.164 278 D HN 0.149 nan 8.370 nan 0.000 0.467 279 P HA -0.195 nan 4.420 nan 0.000 0.217 279 P C 1.091 178.398 177.300 0.011 0.000 1.150 279 P CA 1.078 64.023 63.100 -0.259 0.000 0.832 279 P CB 0.234 31.770 31.700 -0.273 0.000 0.787 280 E N 0.052 120.263 120.200 0.019 0.000 2.110 280 E HA -0.141 4.211 4.350 0.002 0.000 0.193 280 E C 2.164 178.813 176.600 0.082 0.000 0.988 280 E CA 0.881 57.310 56.400 0.048 0.000 0.804 280 E CB -0.535 29.179 29.700 0.024 0.000 0.745 280 E HN 0.166 nan 8.360 nan 0.000 0.458 281 I N 0.178 120.805 120.570 0.095 0.000 2.315 281 I HA -0.195 3.977 4.170 0.002 0.000 0.248 281 I C 2.141 178.330 176.117 0.121 0.000 1.117 281 I CA 0.707 62.065 61.300 0.096 0.000 1.404 281 I CB -0.247 37.815 38.000 0.103 0.000 1.071 281 I HN 0.202 nan 8.210 nan 0.000 0.419 282 F N 1.763 121.731 119.950 0.030 0.000 2.134 282 F HA -0.207 4.321 4.527 0.002 0.000 0.299 282 F C 2.285 178.109 175.800 0.038 0.000 1.097 282 F CA 1.656 59.680 58.000 0.040 0.000 1.264 282 F CB -0.160 38.865 39.000 0.042 0.000 1.001 282 F HN -0.107 nan 8.300 nan 0.000 0.479 283 I N 0.176 120.880 120.570 0.222 0.000 2.208 283 I HA -0.282 3.890 4.170 0.002 0.000 0.245 283 I C 2.317 178.448 176.117 0.024 0.000 1.097 283 I CA 1.223 62.618 61.300 0.157 0.000 1.363 283 I CB -0.548 37.579 38.000 0.211 0.000 1.051 283 I HN 0.138 nan 8.210 nan 0.000 0.413 284 E N 1.266 121.477 120.200 0.018 0.000 2.051 284 E HA -0.210 4.141 4.350 0.002 0.000 0.192 284 E C 2.132 178.703 176.600 -0.048 0.000 0.991 284 E CA 1.305 57.705 56.400 0.001 0.000 0.799 284 E CB -0.309 29.399 29.700 0.013 0.000 0.748 284 E HN 0.496 nan 8.360 nan 0.000 0.449 285 K N 0.727 121.061 120.400 -0.110 0.000 2.032 285 K HA -0.107 4.214 4.320 0.002 0.000 0.209 285 K C 2.218 178.689 176.600 -0.216 0.000 1.048 285 K CA 1.376 57.569 56.287 -0.157 0.000 0.927 285 K CB -0.225 32.150 32.500 -0.208 0.000 0.712 285 K HN 0.074 nan 8.250 nan 0.000 0.441 286 A N 1.108 123.718 122.820 -0.351 0.000 1.858 286 A HA -0.147 4.174 4.320 0.002 0.000 0.216 286 A C 2.433 179.967 177.584 -0.083 0.000 1.190 286 A CA 1.679 53.514 52.037 -0.338 0.000 0.617 286 A CB -0.867 17.923 19.000 -0.351 0.000 0.827 286 A HN 0.080 nan 8.150 nan 0.000 0.443 287 V N 0.162 120.103 119.914 0.045 0.000 2.332 287 V HA -0.280 3.841 4.120 0.002 0.000 0.248 287 V C 2.690 178.850 176.094 0.109 0.000 1.055 287 V CA 2.435 64.824 62.300 0.148 0.000 1.038 287 V CB -0.864 31.019 31.823 0.100 0.000 0.651 287 V HN 0.694 nan 8.190 nan 0.000 0.450 288 R N 0.094 120.616 120.500 0.037 0.000 2.081 288 R HA -0.206 4.135 4.340 0.002 0.000 0.235 288 R C 2.459 178.782 176.300 0.037 0.000 1.131 288 R CA 1.771 57.890 56.100 0.032 0.000 0.960 288 R CB -0.250 30.054 30.300 0.007 0.000 0.856 288 R HN 0.322 nan 8.270 nan 0.000 0.436 289 R N -0.321 120.178 120.500 -0.003 0.000 2.092 289 R HA -0.129 4.213 4.340 0.002 0.000 0.231 289 R C 1.796 178.132 176.300 0.060 0.000 1.119 289 R CA 1.661 57.762 56.100 0.002 0.000 0.970 289 R CB -0.922 29.356 30.300 -0.036 0.000 0.864 289 R HN 0.314 nan 8.270 nan 0.000 0.440 290 Y N 1.013 121.366 120.300 0.090 0.000 2.181 290 Y HA -0.138 4.413 4.550 0.002 0.000 0.288 290 Y C 2.068 177.990 175.900 0.037 0.000 1.146 290 Y CA 1.824 59.969 58.100 0.074 0.000 1.164 290 Y CB -0.281 38.225 38.460 0.077 0.000 0.982 290 Y HN 0.271 nan 8.280 nan 0.000 0.515 291 E N -0.347 119.971 120.200 0.197 0.000 2.150 291 E HA -0.190 4.161 4.350 0.002 0.000 0.193 291 E C 1.984 178.630 176.600 0.076 0.000 0.985 291 E CA 1.084 57.550 56.400 0.110 0.000 0.814 291 E CB -0.146 29.602 29.700 0.081 0.000 0.752 291 E HN 0.579 nan 8.360 nan 0.000 0.466 292 E N 0.615 120.856 120.200 0.068 0.000 2.110 292 E HA -0.140 4.212 4.350 0.002 0.000 0.193 292 E C 1.769 178.392 176.600 0.038 0.000 0.988 292 E CA 0.730 57.156 56.400 0.042 0.000 0.804 292 E CB 0.040 29.760 29.700 0.033 0.000 0.745 292 E HN 0.233 nan 8.360 nan 0.000 0.458 293 L N 0.059 121.315 121.223 0.055 0.000 2.599 293 L HA 0.103 4.445 4.340 0.002 0.000 0.230 293 L C 0.079 176.974 176.870 0.041 0.000 1.141 293 L CA -0.148 54.714 54.840 0.036 0.000 0.877 293 L CB 0.101 42.177 42.059 0.028 0.000 1.009 293 L HN 0.018 nan 8.230 nan 0.000 0.447 294 R N -0.487 120.044 120.500 0.052 0.000 3.422 294 R HA -0.124 4.218 4.340 0.002 0.000 0.267 294 R C -1.120 175.202 176.300 0.037 0.000 1.074 294 R CA 0.305 56.427 56.100 0.038 0.000 0.718 294 R CB -2.458 27.853 30.300 0.020 0.000 1.157 294 R HN 0.058 nan 8.270 nan 0.000 0.440 295 V N 0.246 120.200 119.914 0.066 0.000 2.555 295 V HA 0.277 4.398 4.120 0.002 0.000 0.302 295 V C 0.181 176.260 176.094 -0.026 0.000 1.038 295 V CA -0.915 61.402 62.300 0.029 0.000 0.887 295 V CB 2.052 33.933 31.823 0.096 0.000 0.991 295 V HN 0.174 nan 8.190 nan 0.000 0.434 296 D N 6.983 127.332 120.400 -0.085 0.000 2.344 296 D HA 0.205 4.846 4.640 0.002 0.000 0.253 296 D C -1.078 175.089 176.300 -0.222 0.000 1.255 296 D CA -1.857 52.081 54.000 -0.103 0.000 0.894 296 D CB 1.587 42.342 40.800 -0.075 0.000 1.067 296 D HN 0.249 nan 8.370 nan 0.000 0.492 297 P HA -0.159 nan 4.420 nan 0.000 0.220 297 P C 0.772 177.963 177.300 -0.183 0.000 1.148 297 P CA 0.906 63.854 63.100 -0.253 0.000 0.803 297 P CB 0.347 32.067 31.700 0.033 0.000 0.782 298 K N 0.221 120.545 120.400 -0.126 0.000 2.280 298 K HA -0.054 4.267 4.320 0.002 0.000 0.202 298 K C 2.096 178.585 176.600 -0.185 0.000 1.047 298 K CA 1.185 57.400 56.287 -0.120 0.000 0.942 298 K CB -0.471 31.985 32.500 -0.074 0.000 0.739 298 K HN 0.353 nan 8.250 nan 0.000 0.457 299 I N -2.100 118.354 120.570 -0.193 0.000 3.793 299 I HA 0.092 4.263 4.170 0.002 0.000 0.315 299 I C -0.061 175.903 176.117 -0.255 0.000 1.275 299 I CA -0.224 60.958 61.300 -0.197 0.000 1.214 299 I CB 0.190 38.128 38.000 -0.104 0.000 1.018 299 I HN -0.184 nan 8.210 nan 0.000 0.439 300 K N 1.279 121.509 120.400 -0.284 0.000 2.132 300 K HA 0.494 4.816 4.320 0.002 0.000 0.241 300 K C -1.289 175.170 176.600 -0.235 0.000 1.000 300 K CA -0.424 55.765 56.287 -0.163 0.000 0.911 300 K CB 1.265 33.621 32.500 -0.241 0.000 1.093 300 K HN 0.054 nan 8.250 nan 0.000 0.460 301 Y N -0.359 119.953 120.300 0.020 0.000 2.536 301 Y HA 0.547 5.098 4.550 0.002 0.000 0.347 301 Y C 0.143 176.030 175.900 -0.021 0.000 1.000 301 Y CA -1.034 57.064 58.100 -0.004 0.000 1.051 301 Y CB 1.856 40.289 38.460 -0.045 0.000 1.259 301 Y HN 0.211 nan 8.280 nan 0.000 0.468 302 I N 3.292 123.891 120.570 0.048 0.000 2.466 302 I HA 0.302 4.474 4.170 0.002 0.000 0.289 302 I C -1.289 174.553 176.117 -0.458 0.000 1.026 302 I CA -0.824 60.336 61.300 -0.233 0.000 1.078 302 I CB 1.999 39.743 38.000 -0.426 0.000 1.249 302 I HN 0.445 nan 8.210 nan 0.000 0.429 303 I N 7.147 127.451 120.570 -0.443 0.000 2.312 303 I HA 0.405 4.576 4.170 0.002 0.000 0.290 303 I C -1.179 174.669 176.117 -0.450 0.000 1.008 303 I CA 0.149 61.227 61.300 -0.371 0.000 1.226 303 I CB 0.218 38.101 38.000 -0.196 0.000 1.371 303 I HN 0.189 nan 8.210 nan 0.000 0.468 304 F N 5.852 125.658 119.950 -0.239 0.000 2.408 304 F HA 0.415 4.943 4.527 0.002 0.000 0.344 304 F C 1.117 176.960 175.800 0.071 0.000 1.112 304 F CA -0.057 57.922 58.000 -0.036 0.000 1.096 304 F CB 1.513 40.542 39.000 0.048 0.000 1.129 304 F HN 0.595 nan 8.300 nan 0.000 0.486 305 S N -0.713 115.115 115.700 0.214 0.000 3.053 305 S HA 0.092 4.563 4.470 0.002 0.000 0.255 305 S C -0.644 174.037 174.600 0.135 0.000 0.976 305 S CA -0.680 57.637 58.200 0.194 0.000 1.159 305 S CB -0.374 62.961 63.200 0.226 0.000 1.110 305 S HN 0.524 nan 8.310 nan 0.000 0.633 306 D N 2.801 123.271 120.400 0.117 0.000 2.422 306 D HA 0.390 5.032 4.640 0.002 0.000 0.227 306 D C -0.093 176.260 176.300 0.087 0.000 1.190 306 D CA 0.353 54.385 54.000 0.053 0.000 0.905 306 D CB -0.022 40.764 40.800 -0.022 0.000 1.034 306 D HN 0.197 nan 8.370 nan 0.000 0.507 307 S N 2.140 117.886 115.700 0.078 0.000 3.447 307 S HA -0.210 4.262 4.470 0.002 0.000 0.371 307 S C 0.419 175.053 174.600 0.057 0.000 0.951 307 S CA 0.148 58.388 58.200 0.065 0.000 1.269 307 S CB -1.316 61.911 63.200 0.045 0.000 0.919 307 S HN 0.524 nan 8.310 nan 0.000 0.516 308 L N 1.021 122.285 121.223 0.069 0.000 2.439 308 L HA 0.642 4.984 4.340 0.002 0.000 0.259 308 L C 1.032 177.887 176.870 -0.025 0.000 1.129 308 L CA -0.460 54.398 54.840 0.030 0.000 0.803 308 L CB 1.077 43.177 42.059 0.068 0.000 1.161 308 L HN 0.503 nan 8.230 nan 0.000 0.462 309 T N -2.841 111.663 114.554 -0.084 0.000 2.906 309 T HA 0.402 4.753 4.350 0.002 0.000 0.295 309 T C -2.316 172.260 174.700 -0.207 0.000 1.075 309 T CA -1.899 60.128 62.100 -0.121 0.000 1.005 309 T CB 2.102 70.907 68.868 -0.105 0.000 1.136 309 T HN 0.209 nan 8.240 nan 0.000 0.498 310 P HA -0.153 nan 4.420 nan 0.000 0.216 310 P C 1.649 178.745 177.300 -0.340 0.000 1.153 310 P CA 1.073 63.971 63.100 -0.336 0.000 0.858 310 P CB 0.149 31.662 31.700 -0.312 0.000 0.789 311 Q N -0.174 119.468 119.800 -0.264 0.000 2.084 311 Q HA -0.191 4.151 4.340 0.002 0.000 0.202 311 Q C 2.289 178.138 176.000 -0.250 0.000 0.978 311 Q CA 1.730 57.381 55.803 -0.252 0.000 0.844 311 Q CB -0.769 27.862 28.738 -0.179 0.000 0.898 311 Q HN -0.098 nan 8.270 nan 0.000 0.426 312 R N -0.206 120.164 120.500 -0.217 0.000 2.115 312 R HA 0.033 4.374 4.340 0.002 0.000 0.230 312 R C 1.928 178.053 176.300 -0.291 0.000 1.111 312 R CA 1.512 57.495 56.100 -0.194 0.000 0.976 312 R CB -0.783 29.441 30.300 -0.125 0.000 0.870 312 R HN 0.306 nan 8.270 nan 0.000 0.445 313 A N 0.427 122.977 122.820 -0.451 0.000 1.902 313 A HA -0.094 4.227 4.320 0.002 0.000 0.217 313 A C 2.223 179.340 177.584 -0.779 0.000 1.181 313 A CA 1.573 53.052 52.037 -0.930 0.000 0.623 313 A CB -0.554 17.709 19.000 -1.229 0.000 0.818 313 A HN 0.369 nan 8.150 nan 0.000 0.443 314 I N -0.482 119.779 120.570 -0.515 0.000 2.286 314 I HA -0.266 3.905 4.170 0.002 0.000 0.248 314 I C 2.475 178.461 176.117 -0.218 0.000 1.115 314 I CA 1.594 62.681 61.300 -0.356 0.000 1.392 314 I CB -0.403 37.332 38.000 -0.441 0.000 1.065 314 I HN 0.437 nan 8.210 nan 0.000 0.418 315 E N 0.940 121.013 120.200 -0.212 0.000 2.047 315 E HA -0.189 4.162 4.350 0.002 0.000 0.191 315 E C 2.284 178.809 176.600 -0.125 0.000 0.987 315 E CA 1.258 57.575 56.400 -0.138 0.000 0.799 315 E CB -0.067 29.557 29.700 -0.127 0.000 0.752 315 E HN 0.462 nan 8.360 nan 0.000 0.449 316 I N 1.078 121.543 120.570 -0.174 0.000 2.286 316 I HA -0.304 3.868 4.170 0.002 0.000 0.248 316 I C 2.728 178.796 176.117 -0.082 0.000 1.115 316 I CA 1.084 62.256 61.300 -0.213 0.000 1.392 316 I CB -0.237 37.529 38.000 -0.391 0.000 1.065 316 I HN 0.174 nan 8.210 nan 0.000 0.418 317 Q N 1.432 121.253 119.800 0.035 0.000 2.135 317 Q HA -0.248 4.093 4.340 0.002 0.000 0.204 317 Q C 2.108 178.151 176.000 0.072 0.000 0.981 317 Q CA 1.713 57.605 55.803 0.149 0.000 0.856 317 Q CB 0.113 28.925 28.738 0.123 0.000 0.902 317 Q HN 0.457 nan 8.270 nan 0.000 0.425 318 K N -0.250 120.162 120.400 0.020 0.000 2.057 318 K HA -0.133 4.188 4.320 0.002 0.000 0.206 318 K C 1.994 178.606 176.600 0.019 0.000 1.050 318 K CA 0.946 57.246 56.287 0.021 0.000 0.935 318 K CB -0.054 32.447 32.500 0.003 0.000 0.715 318 K HN 0.133 nan 8.250 nan 0.000 0.439 319 L N 0.965 122.187 121.223 -0.001 0.000 2.127 319 L HA -0.222 4.120 4.340 0.002 0.000 0.211 319 L C 2.224 179.119 176.870 0.042 0.000 1.089 319 L CA 1.540 56.385 54.840 0.007 0.000 0.757 319 L CB -0.701 41.344 42.059 -0.023 0.000 0.899 319 L HN 0.262 nan 8.230 nan 0.000 0.434 320 C N -1.144 118.192 119.300 0.061 0.000 2.495 320 C HA 0.314 4.775 4.460 0.002 0.000 0.275 320 C C 1.648 176.684 174.990 0.077 0.000 1.392 320 C CA -0.689 58.390 59.018 0.101 0.000 1.766 320 C CB -1.264 26.571 27.740 0.158 0.000 1.933 320 C HN 0.461 nan 8.230 nan 0.000 0.519 321 A N 0.680 123.538 122.820 0.064 0.000 2.583 321 A HA 0.361 4.682 4.320 0.002 0.000 0.249 321 A C 1.499 179.106 177.584 0.039 0.000 1.035 321 A CA 1.234 53.302 52.037 0.051 0.000 0.777 321 A CB -0.763 18.264 19.000 0.045 0.000 0.942 321 A HN 1.600 nan 8.150 nan 0.000 0.516 322 G N 2.511 111.329 108.800 0.030 0.000 2.162 322 G HA2 -0.316 3.646 3.960 0.002 0.000 0.260 322 G HA3 -0.316 3.646 3.960 0.002 0.000 0.260 322 G C 0.878 175.790 174.900 0.020 0.000 0.976 322 G CA 1.001 46.113 45.100 0.020 0.000 0.655 322 G HN 0.929 nan 8.290 nan 0.000 0.533 323 R N -1.174 119.343 120.500 0.029 0.000 2.320 323 R HA 0.655 4.996 4.340 0.002 0.000 0.193 323 R C 0.798 177.114 176.300 0.027 0.000 0.885 323 R CA 0.717 56.837 56.100 0.034 0.000 1.085 323 R CB 1.029 31.362 30.300 0.056 0.000 1.253 323 R HN 0.522 nan 8.270 nan 0.000 0.636 324 I N 0.950 121.539 120.570 0.032 0.000 2.882 324 I HA 0.229 4.400 4.170 0.002 0.000 0.298 324 I C -1.501 174.614 176.117 -0.003 0.000 1.462 324 I CA -0.881 60.422 61.300 0.005 0.000 1.000 324 I CB 2.347 40.394 38.000 0.079 0.000 1.340 324 I HN -0.066 nan 8.210 nan 0.000 0.462 325 K N 3.978 124.307 120.400 -0.118 0.000 2.219 325 K HA 0.697 5.019 4.320 0.002 0.000 0.258 325 K C -0.679 175.955 176.600 0.058 0.000 1.008 325 K CA -0.320 55.902 56.287 -0.109 0.000 0.928 325 K CB 1.146 33.362 32.500 -0.473 0.000 0.983 325 K HN 0.569 nan 8.250 nan 0.000 0.484 326 A N 0.889 123.784 122.820 0.125 0.000 2.475 326 A HA 0.618 4.939 4.320 0.002 0.000 0.301 326 A C -0.973 176.593 177.584 -0.029 0.000 1.059 326 A CA -0.658 51.437 52.037 0.098 0.000 0.710 326 A CB 1.548 20.666 19.000 0.196 0.000 1.288 326 A HN 0.684 nan 8.150 nan 0.000 0.408 327 S N 0.016 115.529 115.700 -0.312 0.000 2.685 327 S HA 0.948 5.420 4.470 0.002 0.000 0.282 327 S C -1.061 173.118 174.600 -0.702 0.000 1.159 327 S CA -0.644 57.390 58.200 -0.276 0.000 0.833 327 S CB 1.174 64.273 63.200 -0.168 0.000 1.151 327 S HN 0.734 nan 8.310 nan 0.000 0.485 328 F N -0.671 119.346 119.950 0.111 0.000 2.599 328 F HA 0.745 5.274 4.527 0.002 0.000 0.311 328 F C 0.517 176.262 175.800 -0.091 0.000 1.076 328 F CA -0.599 57.457 58.000 0.094 0.000 0.937 328 F CB 2.504 41.577 39.000 0.121 0.000 1.282 328 F HN 0.982 nan 8.300 nan 0.000 0.460 329 G N 2.431 111.230 108.800 -0.001 0.000 2.605 329 G HA2 0.678 4.639 3.960 0.002 0.000 0.304 329 G HA3 0.678 4.639 3.960 0.002 0.000 0.304 329 G C -1.244 173.593 174.900 -0.105 0.000 1.333 329 G CA -0.435 44.334 45.100 -0.551 0.000 0.973 329 G HN 0.532 nan 8.290 nan 0.000 0.507 330 I N 2.786 123.319 120.570 -0.062 0.000 2.354 330 I HA 0.486 4.657 4.170 0.002 0.000 0.292 330 I C 1.065 177.261 176.117 0.132 0.000 0.989 330 I CA -0.584 60.756 61.300 0.068 0.000 1.188 330 I CB 2.136 40.157 38.000 0.036 0.000 1.342 330 I HN 0.553 nan 8.210 nan 0.000 0.457 331 G N 2.227 111.122 108.800 0.157 0.000 2.968 331 G HA2 -0.022 3.939 3.960 0.002 0.000 0.206 331 G HA3 -0.022 3.939 3.960 0.002 0.000 0.206 331 G C 1.029 176.016 174.900 0.146 0.000 2.051 331 G CA 0.485 45.702 45.100 0.195 0.000 0.773 331 G HN 0.461 nan 8.290 nan 0.000 0.741 332 T N 0.850 115.482 114.554 0.131 0.000 2.778 332 T HA -0.208 4.143 4.350 0.002 0.000 0.269 332 T C 2.122 176.865 174.700 0.073 0.000 1.050 332 T CA 1.996 64.162 62.100 0.110 0.000 1.137 332 T CB -0.517 68.415 68.868 0.107 0.000 0.860 332 T HN 0.414 nan 8.240 nan 0.000 0.468 333 N N 0.261 118.991 118.700 0.050 0.000 2.272 333 N HA -0.059 4.682 4.740 0.002 0.000 0.185 333 N C 1.760 177.273 175.510 0.005 0.000 1.014 333 N CA 1.040 54.096 53.050 0.011 0.000 0.870 333 N CB -0.140 38.337 38.487 -0.017 0.000 0.975 333 N HN 0.474 nan 8.380 nan 0.000 0.433 334 L N -0.328 120.917 121.223 0.036 0.000 2.286 334 L HA 0.038 4.379 4.340 0.002 0.000 0.203 334 L C 2.297 179.205 176.870 0.063 0.000 1.068 334 L CA 1.227 56.093 54.840 0.045 0.000 0.811 334 L CB -0.442 41.666 42.059 0.083 0.000 0.989 334 L HN 0.182 nan 8.230 nan 0.000 0.467 335 T N -4.084 110.527 114.554 0.096 0.000 3.100 335 T HA 0.031 4.382 4.350 0.002 0.000 0.253 335 T C 0.819 175.580 174.700 0.102 0.000 1.118 335 T CA 0.189 62.358 62.100 0.116 0.000 1.058 335 T CB -0.050 68.913 68.868 0.159 0.000 0.953 335 T HN 0.051 nan 8.240 nan 0.000 0.515 336 N N 1.188 119.930 118.700 0.070 0.000 2.716 336 N HA 0.215 4.956 4.740 0.002 0.000 0.245 336 N C -1.988 173.514 175.510 -0.013 0.000 1.495 336 N CA -0.167 52.916 53.050 0.054 0.000 0.759 336 N CB 1.099 39.663 38.487 0.129 0.000 1.261 336 N HN 0.248 nan 8.380 nan 0.000 0.515 337 D N 1.204 121.552 120.400 -0.088 0.000 3.060 337 D HA 0.069 4.710 4.640 0.002 0.000 0.326 337 D C 0.812 176.994 176.300 -0.198 0.000 1.253 337 D CA -0.274 53.662 54.000 -0.107 0.000 0.737 337 D CB 0.192 40.950 40.800 -0.070 0.000 1.260 337 D HN 0.103 nan 8.370 nan 0.000 0.542 338 V N -0.664 119.060 119.914 -0.316 0.000 3.633 338 V HA 0.598 4.720 4.120 0.002 0.000 0.283 338 V C 1.175 177.047 176.094 -0.370 0.000 1.305 338 V CA 0.548 62.561 62.300 -0.480 0.000 1.153 338 V CB -0.760 30.511 31.823 -0.921 0.000 0.950 338 V HN 0.467 nan 8.190 nan 0.000 0.432 339 G N -0.004 108.657 108.800 -0.232 0.000 2.877 339 G HA2 0.295 4.256 3.960 0.002 0.000 0.279 339 G HA3 0.295 4.256 3.960 0.002 0.000 0.279 339 G C 0.716 175.528 174.900 -0.146 0.000 1.431 339 G CA -0.110 44.893 45.100 -0.162 0.000 0.883 339 G HN 2.136 nan 8.290 nan 0.000 0.547 340 G N -1.590 107.154 108.800 -0.093 0.000 2.160 340 G HA2 0.376 4.337 3.960 0.002 0.000 0.244 340 G HA3 0.376 4.337 3.960 0.002 0.000 0.244 340 G C 1.990 176.875 174.900 -0.026 0.000 1.022 340 G CA 0.809 45.873 45.100 -0.061 0.000 0.741 340 G HN 3.121 nan 8.290 nan 0.000 0.508 341 G N -2.497 106.290 108.800 -0.021 0.000 2.196 341 G HA2 -0.110 3.851 3.960 0.002 0.000 0.268 341 G HA3 -0.110 3.851 3.960 0.002 0.000 0.268 341 G C 0.687 175.613 174.900 0.042 0.000 0.975 341 G CA 0.728 45.833 45.100 0.009 0.000 0.648 341 G HN 1.747 nan 8.290 nan 0.000 0.538 342 V N 2.689 122.623 119.914 0.034 0.000 2.540 342 V HA 0.409 4.530 4.120 0.002 0.000 0.297 342 V C 0.592 176.758 176.094 0.120 0.000 1.024 342 V CA 0.541 62.907 62.300 0.109 0.000 1.105 342 V CB 1.101 32.951 31.823 0.045 0.000 0.938 342 V HN 0.573 nan 8.190 nan 0.000 0.482 343 E N 6.425 126.756 120.200 0.218 0.000 2.227 343 E HA 0.569 4.920 4.350 0.002 0.000 0.268 343 E C -3.000 173.779 176.600 0.298 0.000 0.907 343 E CA -2.943 53.571 56.400 0.189 0.000 0.786 343 E CB 1.466 31.247 29.700 0.136 0.000 1.191 343 E HN 0.312 nan 8.360 nan 0.000 0.411 344 P HA 0.136 nan 4.420 nan 0.000 0.269 344 P C -0.250 177.166 177.300 0.193 0.000 1.209 344 P CA -0.154 63.108 63.100 0.270 0.000 0.776 344 P CB 0.484 32.286 31.700 0.170 0.000 0.876 345 L N 2.516 123.837 121.223 0.163 0.000 2.417 345 L HA 0.193 4.534 4.340 0.002 0.000 0.268 345 L C 1.050 177.930 176.870 0.016 0.000 1.158 345 L CA -0.132 54.703 54.840 -0.007 0.000 0.819 345 L CB 0.227 42.219 42.059 -0.112 0.000 1.112 345 L HN 0.368 nan 8.230 nan 0.000 0.458 346 N N 3.896 122.579 118.700 -0.028 0.000 3.234 346 N HA 0.311 5.052 4.740 0.002 0.000 0.272 346 N C -0.894 174.573 175.510 -0.073 0.000 1.254 346 N CA -0.350 52.682 53.050 -0.030 0.000 1.087 346 N CB -0.136 38.327 38.487 -0.040 0.000 1.356 346 N HN 0.450 nan 8.380 nan 0.000 0.511 347 I N -1.005 119.532 120.570 -0.054 0.000 2.693 347 I HA 0.803 4.974 4.170 0.002 0.000 0.303 347 I C -0.339 175.720 176.117 -0.096 0.000 1.025 347 I CA -1.227 59.987 61.300 -0.142 0.000 1.086 347 I CB 1.903 39.895 38.000 -0.014 0.000 1.268 347 I HN -0.065 nan 8.210 nan 0.000 0.440 348 V N 2.045 121.834 119.914 -0.208 0.000 3.188 348 V HA 0.666 4.788 4.120 0.002 0.000 0.305 348 V C -0.890 175.179 176.094 -0.042 0.000 1.232 348 V CA -0.840 61.431 62.300 -0.049 0.000 1.043 348 V CB 2.151 33.966 31.823 -0.013 0.000 1.068 348 V HN 0.989 nan 8.190 nan 0.000 0.439 349 M N 2.781 122.469 119.600 0.146 0.000 2.098 349 M HA 0.562 5.043 4.480 0.002 0.000 0.265 349 M C -1.432 175.108 176.300 0.400 0.000 0.940 349 M CA -0.418 55.041 55.300 0.264 0.000 1.007 349 M CB 1.305 34.100 32.600 0.325 0.000 1.823 349 M HN 0.803 nan 8.290 nan 0.000 0.453 350 K N 2.776 123.393 120.400 0.360 0.000 2.166 350 K HA 0.494 4.815 4.320 0.002 0.000 0.245 350 K C -0.930 175.802 176.600 0.219 0.000 0.967 350 K CA -0.954 55.549 56.287 0.361 0.000 0.863 350 K CB 1.914 34.568 32.500 0.257 0.000 1.107 350 K HN 0.688 nan 8.250 nan 0.000 0.436 351 L N 2.842 124.010 121.223 -0.092 0.000 2.500 351 L HA 0.037 4.378 4.340 0.002 0.000 0.272 351 L C 0.877 177.728 176.870 -0.032 0.000 1.149 351 L CA 0.607 55.129 54.840 -0.531 0.000 0.897 351 L CB -0.009 41.787 42.059 -0.437 0.000 1.178 351 L HN 0.669 nan 8.230 nan 0.000 0.473 352 W N 6.139 127.352 121.300 -0.144 0.000 2.630 352 W HA 0.097 4.758 4.660 0.002 0.000 0.271 352 W C 0.151 176.737 176.519 0.113 0.000 1.244 352 W CA 0.477 57.824 57.345 0.003 0.000 1.353 352 W CB 0.493 29.953 29.460 0.001 0.000 1.080 352 W HN 0.652 nan 8.180 nan 0.000 0.594 353 K N -0.134 120.371 120.400 0.176 0.000 2.607 353 K HA 0.479 4.801 4.320 0.002 0.000 0.287 353 K C -1.026 175.783 176.600 0.348 0.000 0.996 353 K CA -0.584 55.815 56.287 0.186 0.000 0.876 353 K CB 1.826 34.385 32.500 0.098 0.000 1.496 353 K HN -0.050 nan 8.250 nan 0.000 0.415 354 C N -1.270 118.321 119.300 0.484 0.000 3.320 354 C HA 0.849 5.311 4.460 0.002 0.000 0.335 354 C C -1.976 173.177 174.990 0.271 0.000 1.430 354 C CA -0.880 58.445 59.018 0.512 0.000 1.271 354 C CB 1.210 29.187 27.740 0.394 0.000 1.609 354 C HN 1.169 nan 8.230 nan 0.000 0.457 355 K N -0.167 120.275 120.400 0.070 0.000 2.551 355 K HA 0.643 4.964 4.320 0.002 0.000 0.269 355 K C -0.123 176.497 176.600 0.033 0.000 0.949 355 K CA -0.734 55.498 56.287 -0.093 0.000 0.849 355 K CB 1.639 33.823 32.500 -0.528 0.000 1.411 355 K HN 0.573 nan 8.250 nan 0.000 0.432 356 M N 1.209 120.804 119.600 -0.008 0.000 2.200 356 M HA -0.014 4.467 4.480 0.002 0.000 0.265 356 M C 0.235 176.609 176.300 0.124 0.000 1.066 356 M CA 1.901 57.236 55.300 0.059 0.000 1.127 356 M CB 0.141 32.723 32.600 -0.029 0.000 1.379 356 M HN 0.936 nan 8.290 nan 0.000 0.420 357 T N -5.236 109.358 114.554 0.066 0.000 2.787 357 T HA 0.707 5.059 4.350 0.002 0.000 0.297 357 T C 0.725 175.443 174.700 0.030 0.000 1.221 357 T CA -0.517 61.651 62.100 0.114 0.000 1.006 357 T CB 0.624 69.534 68.868 0.069 0.000 1.328 357 T HN 0.021 nan 8.240 nan 0.000 0.509 358 A N 0.611 123.470 122.820 0.064 0.000 1.940 358 A HA -0.022 4.299 4.320 0.002 0.000 0.219 358 A C 1.913 179.349 177.584 -0.246 0.000 1.176 358 A CA 1.671 53.581 52.037 -0.211 0.000 0.631 358 A CB -0.901 18.049 19.000 -0.084 0.000 0.814 358 A HN 0.716 nan 8.150 nan 0.000 0.446 359 K N 0.349 120.669 120.400 -0.134 0.000 2.418 359 K HA 0.080 4.401 4.320 0.002 0.000 0.195 359 K C 0.428 176.935 176.600 -0.155 0.000 1.035 359 K CA 0.363 56.573 56.287 -0.129 0.000 1.003 359 K CB -0.217 32.243 32.500 -0.067 0.000 0.793 359 K HN 0.615 nan 8.250 nan 0.000 0.494 360 D N 0.761 121.053 120.400 -0.181 0.000 2.360 360 D HA -0.002 4.640 4.640 0.002 0.000 0.242 360 D C -0.284 175.826 176.300 -0.318 0.000 1.184 360 D CA -0.112 53.778 54.000 -0.182 0.000 0.930 360 D CB 0.657 41.381 40.800 -0.127 0.000 1.161 360 D HN -0.048 nan 8.370 nan 0.000 0.447 361 D N 0.695 120.908 120.400 -0.310 0.000 2.354 361 D HA 0.121 4.763 4.640 0.002 0.000 0.247 361 D C -0.204 175.703 176.300 -0.654 0.000 1.138 361 D CA -0.064 53.684 54.000 -0.420 0.000 0.958 361 D CB 0.311 40.902 40.800 -0.348 0.000 1.144 361 D HN 0.408 nan 8.370 nan 0.000 0.458 362 W N 0.332 121.340 121.300 -0.486 0.000 2.218 362 W HA 0.136 4.797 4.660 0.002 0.000 0.326 362 W C 0.717 176.779 176.519 -0.763 0.000 1.276 362 W CA -0.128 56.926 57.345 -0.485 0.000 1.210 362 W CB 0.634 29.882 29.460 -0.355 0.000 1.143 362 W HN 0.085 nan 8.180 nan 0.000 0.563 363 H N 2.760 121.840 119.070 0.015 0.000 2.609 363 H HA 0.171 4.728 4.556 0.002 0.000 0.344 363 H C -0.906 174.355 175.328 -0.112 0.000 1.040 363 H CA -1.173 54.799 56.048 -0.127 0.000 1.216 363 H CB 0.958 30.626 29.762 -0.156 0.000 1.529 363 H HN 0.227 nan 8.280 nan 0.000 0.519 364 Y N 0.862 121.203 120.300 0.070 0.000 2.411 364 Y HA 0.066 4.617 4.550 0.002 0.000 0.333 364 Y C 0.930 176.773 175.900 -0.096 0.000 1.186 364 Y CA 0.059 58.105 58.100 -0.090 0.000 1.381 364 Y CB 0.698 39.059 38.460 -0.165 0.000 1.273 364 Y HN 0.485 nan 8.280 nan 0.000 0.546 365 C N 3.687 122.983 119.300 -0.006 0.000 2.376 365 C HA 0.823 5.284 4.460 0.002 0.000 0.335 365 C C 0.047 174.977 174.990 -0.100 0.000 1.229 365 C CA -0.933 58.083 59.018 -0.003 0.000 1.867 365 C CB 0.247 27.992 27.740 0.008 0.000 2.319 365 C HN 0.683 nan 8.230 nan 0.000 0.515 366 V N 0.503 120.452 119.914 0.059 0.000 3.102 366 V HA 0.805 4.926 4.120 0.002 0.000 0.312 366 V C -1.026 175.087 176.094 0.031 0.000 1.135 366 V CA -0.738 61.558 62.300 -0.008 0.000 1.022 366 V CB 1.981 33.807 31.823 0.006 0.000 1.056 366 V HN 0.936 nan 8.190 nan 0.000 0.436 367 K N 1.212 121.574 120.400 -0.064 0.000 2.513 367 K HA 0.632 4.953 4.320 0.002 0.000 0.251 367 K C -0.670 175.860 176.600 -0.117 0.000 0.939 367 K CA -0.774 55.419 56.287 -0.157 0.000 0.793 367 K CB 2.374 34.751 32.500 -0.204 0.000 1.241 367 K HN 0.813 nan 8.250 nan 0.000 0.431 368 L N 1.708 122.852 121.223 -0.133 0.000 2.388 368 L HA 0.107 4.448 4.340 0.002 0.000 0.209 368 L C 0.503 177.406 176.870 0.056 0.000 1.061 368 L CA 0.422 55.212 54.840 -0.082 0.000 0.834 368 L CB -0.090 41.883 42.059 -0.144 0.000 1.029 368 L HN 1.030 nan 8.230 nan 0.000 0.473 369 S N 0.200 115.871 115.700 -0.048 0.000 3.859 369 S HA -0.227 4.244 4.470 0.002 0.000 0.678 369 S C 0.095 174.713 174.600 0.030 0.000 1.658 369 S CA 0.468 58.644 58.200 -0.040 0.000 1.761 369 S CB -0.856 62.317 63.200 -0.046 0.000 0.350 369 S HN 0.389 nan 8.310 nan 0.000 1.312 370 D N 0.273 120.688 120.400 0.026 0.000 2.328 370 D HA 0.297 4.938 4.640 0.002 0.000 0.221 370 D C 0.155 176.494 176.300 0.064 0.000 1.072 370 D CA 0.553 54.594 54.000 0.068 0.000 0.850 370 D CB 0.205 41.069 40.800 0.106 0.000 0.922 370 D HN 0.504 nan 8.370 nan 0.000 0.516 371 V N 1.790 121.728 119.914 0.040 0.000 2.350 371 V HA 0.096 4.217 4.120 0.002 0.000 0.276 371 V C -0.126 175.967 176.094 -0.002 0.000 1.028 371 V CA -0.990 61.321 62.300 0.018 0.000 0.860 371 V CB 1.456 33.274 31.823 -0.008 0.000 0.990 371 V HN -0.097 nan 8.190 nan 0.000 0.453 372 D N 4.057 124.457 120.400 0.001 0.000 2.533 372 D HA 0.373 5.014 4.640 0.002 0.000 0.236 372 D C 1.274 177.487 176.300 -0.144 0.000 1.137 372 D CA 1.993 55.979 54.000 -0.024 0.000 0.867 372 D CB 0.694 41.491 40.800 -0.005 0.000 1.170 372 D HN 0.902 nan 8.370 nan 0.000 0.474 373 G N 2.074 110.674 108.800 -0.332 0.000 2.363 373 G HA2 -0.307 3.654 3.960 0.002 0.000 0.238 373 G HA3 -0.307 3.654 3.960 0.002 0.000 0.238 373 G C 0.297 174.814 174.900 -0.639 0.000 1.062 373 G CA -0.148 44.665 45.100 -0.478 0.000 0.629 373 G HN 0.443 nan 8.290 nan 0.000 0.514 374 K N 2.417 122.564 120.400 -0.421 0.000 2.228 374 K HA 0.405 4.726 4.320 0.002 0.000 0.284 374 K C -0.057 176.471 176.600 -0.121 0.000 1.088 374 K CA 0.249 56.400 56.287 -0.227 0.000 0.941 374 K CB -0.254 32.189 32.500 -0.096 0.000 1.158 374 K HN 0.769 nan 8.250 nan 0.000 0.438 375 H N -0.672 118.375 119.070 -0.037 0.000 2.821 375 H HA 0.409 4.966 4.556 0.002 0.000 0.373 375 H C -0.167 175.138 175.328 -0.038 0.000 1.165 375 H CA -1.091 54.929 56.048 -0.047 0.000 1.154 375 H CB 2.124 31.860 29.762 -0.043 0.000 1.765 375 H HN 0.452 nan 8.280 nan 0.000 0.549 376 T N -0.253 114.349 114.554 0.080 0.000 2.893 376 T HA 0.727 5.078 4.350 0.002 0.000 0.293 376 T C 0.190 174.849 174.700 -0.068 0.000 1.027 376 T CA -0.275 61.850 62.100 0.042 0.000 0.988 376 T CB 1.939 70.833 68.868 0.043 0.000 1.043 376 T HN 1.151 nan 8.240 nan 0.000 0.461 377 G N 1.123 109.843 108.800 -0.133 0.000 2.423 377 G HA2 0.259 4.221 3.960 0.002 0.000 0.684 377 G HA3 0.259 4.221 3.960 0.002 0.000 0.684 377 G C -0.867 173.778 174.900 -0.425 0.000 1.309 377 G CA -0.732 43.981 45.100 -0.646 0.000 0.950 377 G HN 1.026 nan 8.290 nan 0.000 0.587 378 E N 0.885 120.680 120.200 -0.675 0.000 2.585 378 E HA 0.305 4.657 4.350 0.002 0.000 0.252 378 E C -0.991 175.496 176.600 -0.188 0.000 0.981 378 E CA -0.714 55.463 56.400 -0.372 0.000 0.943 378 E CB 0.824 30.048 29.700 -0.793 0.000 0.923 378 E HN 0.143 nan 8.360 nan 0.000 0.486 379 P HA -0.220 nan 4.420 nan 0.000 0.216 379 P C 0.820 178.097 177.300 -0.039 0.000 1.157 379 P CA 1.629 64.710 63.100 -0.033 0.000 0.880 379 P CB 0.215 31.913 31.700 -0.003 0.000 0.791 380 E N -0.290 119.887 120.200 -0.038 0.000 2.085 380 E HA -0.244 4.107 4.350 0.002 0.000 0.194 380 E C 1.997 178.592 176.600 -0.007 0.000 0.994 380 E CA 1.459 57.853 56.400 -0.009 0.000 0.801 380 E CB -0.634 29.077 29.700 0.019 0.000 0.743 380 E HN 0.052 nan 8.360 nan 0.000 0.453 381 E N 0.009 120.198 120.200 -0.019 0.000 2.106 381 E HA -0.078 4.274 4.350 0.002 0.000 0.192 381 E C 1.926 178.492 176.600 -0.058 0.000 0.984 381 E CA 1.109 57.520 56.400 0.018 0.000 0.806 381 E CB -0.254 29.475 29.700 0.047 0.000 0.750 381 E HN 0.424 nan 8.360 nan 0.000 0.458 382 I N 0.174 120.684 120.570 -0.099 0.000 2.226 382 I HA -0.265 3.907 4.170 0.002 0.000 0.245 382 I C 2.439 178.455 176.117 -0.170 0.000 1.100 382 I CA 0.845 62.054 61.300 -0.152 0.000 1.374 382 I CB -0.246 37.693 38.000 -0.103 0.000 1.057 382 I HN 0.202 nan 8.210 nan 0.000 0.413 383 L N 0.191 121.355 121.223 -0.098 0.000 2.017 383 L HA -0.250 4.091 4.340 0.002 0.000 0.208 383 L C 2.568 179.374 176.870 -0.107 0.000 1.073 383 L CA 1.342 56.134 54.840 -0.081 0.000 0.745 383 L CB -0.197 41.840 42.059 -0.037 0.000 0.894 383 L HN 0.257 nan 8.230 nan 0.000 0.432 384 L N -0.122 121.048 121.223 -0.088 0.000 2.042 384 L HA -0.185 4.156 4.340 0.002 0.000 0.210 384 L C 2.563 179.310 176.870 -0.206 0.000 1.076 384 L CA 2.075 56.873 54.840 -0.069 0.000 0.749 384 L CB -0.697 41.381 42.059 0.031 0.000 0.893 384 L HN 0.222 nan 8.230 nan 0.000 0.432 385 A N -0.713 121.825 122.820 -0.470 0.000 1.877 385 A HA -0.239 4.082 4.320 0.002 0.000 0.216 385 A C 2.276 179.541 177.584 -0.532 0.000 1.186 385 A CA 2.181 53.599 52.037 -1.033 0.000 0.620 385 A CB -0.565 17.664 19.000 -1.284 0.000 0.822 385 A HN 0.526 nan 8.150 nan 0.000 0.443 386 M N -0.307 119.088 119.600 -0.340 0.000 2.086 386 M HA -0.173 4.308 4.480 0.002 0.000 0.261 386 M C 1.876 178.091 176.300 -0.143 0.000 1.067 386 M CA 1.533 56.707 55.300 -0.210 0.000 1.116 386 M CB -0.643 31.862 32.600 -0.158 0.000 1.348 386 M HN 0.402 nan 8.290 nan 0.000 0.407 387 N N -0.065 118.563 118.700 -0.120 0.000 2.120 387 N HA -0.107 4.634 4.740 0.002 0.000 0.188 387 N C 1.689 177.159 175.510 -0.066 0.000 1.024 387 N CA 1.794 54.800 53.050 -0.072 0.000 0.852 387 N CB -0.738 37.719 38.487 -0.050 0.000 1.003 387 N HN 0.346 nan 8.380 nan 0.000 0.424 388 T N 1.557 116.061 114.554 -0.085 0.000 2.788 388 T HA 0.013 4.364 4.350 0.002 0.000 0.268 388 T C 1.851 176.521 174.700 -0.050 0.000 1.044 388 T CA 0.701 62.776 62.100 -0.042 0.000 1.139 388 T CB -0.079 68.804 68.868 0.024 0.000 0.867 388 T HN 0.172 nan 8.240 nan 0.000 0.454 389 L N 0.336 121.502 121.223 -0.094 0.000 2.591 389 L HA 0.297 4.638 4.340 0.002 0.000 0.228 389 L C 1.705 178.548 176.870 -0.045 0.000 1.133 389 L CA 0.111 54.911 54.840 -0.067 0.000 0.880 389 L CB -0.380 41.624 42.059 -0.090 0.000 1.033 389 L HN 0.445 nan 8.230 nan 0.000 0.450 390 G N 1.055 109.827 108.800 -0.046 0.000 2.176 390 G HA2 -0.274 3.687 3.960 0.002 0.000 0.252 390 G HA3 -0.274 3.687 3.960 0.002 0.000 0.252 390 G C 0.217 175.101 174.900 -0.026 0.000 1.024 390 G CA 0.170 45.252 45.100 -0.030 0.000 0.755 390 G HN 0.312 nan 8.290 nan 0.000 0.507 391 I N 0.000 120.546 120.570 -0.040 0.000 2.984 391 I HA 0.000 4.171 4.170 0.002 0.000 0.288 391 I CA 0.000 61.283 61.300 -0.028 0.000 1.566 391 I CB 0.000 37.974 38.000 -0.043 0.000 1.214 391 I HN 0.000 nan 8.210 nan 0.000 0.494