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 1at3_1_B DATA FIRST_RESID 17 DATA SEQUENCE RAVPIYVAGF LALYDSGDPG ELALDPDTVR AALPPENPLP INVDHRARCE DATA SEQUENCE VGRVLAVVND PRGPFFVGLI ACVQLERVLE TAASAAIXXX XXXXLSREER DATA SEQUENCE LLYLITNYLP SVSLSTKXXX XXXXPDRTLF AHVALCAIGR RLGTIVTYDT DATA SEQUENCE SLDAAIAPFR HLDPATREGV RREAAEAELA LAGRTWAPGV EALTHTLLST DATA SEQUENCE AVNNMMLRDR WSLVAERRRQ AGIAGHTYLQ A 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 17 R HA 0.000 nan 4.340 nan 0.000 0.208 17 R C 0.000 176.311 176.300 0.018 0.000 0.893 17 R CA 0.000 56.109 56.100 0.015 0.000 0.921 17 R CB 0.000 30.307 30.300 0.011 0.000 0.687 18 A N 0.985 123.820 122.820 0.025 0.000 2.407 18 A HA 0.624 4.943 4.320 -0.001 0.000 0.248 18 A C 0.230 177.829 177.584 0.026 0.000 1.082 18 A CA 0.187 52.241 52.037 0.029 0.000 0.785 18 A CB 0.856 19.886 19.000 0.050 0.000 1.020 18 A HN 0.788 nan 8.150 nan 0.000 0.489 19 V N 4.820 124.743 119.914 0.016 0.000 2.364 19 V HA 0.276 4.395 4.120 -0.001 0.000 0.272 19 V C -2.182 173.914 176.094 0.003 0.000 1.036 19 V CA -1.279 61.031 62.300 0.016 0.000 0.880 19 V CB 1.194 33.021 31.823 0.006 0.000 0.991 19 V HN 0.760 nan 8.190 nan 0.000 0.460 20 P HA 0.356 nan 4.420 nan 0.000 0.276 20 P C -0.610 176.621 177.300 -0.115 0.000 1.253 20 P CA 0.105 63.162 63.100 -0.072 0.000 0.766 20 P CB 0.502 32.177 31.700 -0.042 0.000 0.845 21 I N 3.932 124.389 120.570 -0.188 0.000 2.474 21 I HA 0.321 4.490 4.170 -0.001 0.000 0.294 21 I C -0.391 175.559 176.117 -0.277 0.000 1.005 21 I CA -0.938 60.303 61.300 -0.098 0.000 1.113 21 I CB 1.313 39.305 38.000 -0.012 0.000 1.289 21 I HN 0.271 nan 8.210 nan 0.000 0.436 22 Y N 4.953 125.280 120.300 0.045 0.000 2.328 22 Y HA 0.487 5.036 4.550 -0.001 0.000 0.337 22 Y C 0.013 175.870 175.900 -0.071 0.000 1.008 22 Y CA -0.777 57.310 58.100 -0.021 0.000 1.129 22 Y CB 1.469 39.911 38.460 -0.030 0.000 1.185 22 Y HN 0.148 nan 8.280 nan 0.000 0.476 23 V N 1.847 121.694 119.914 -0.112 0.000 2.547 23 V HA 0.954 5.074 4.120 -0.001 0.000 0.299 23 V C -0.155 175.551 176.094 -0.647 0.000 1.040 23 V CA -1.008 61.065 62.300 -0.377 0.000 0.913 23 V CB 1.266 32.886 31.823 -0.339 0.000 0.992 23 V HN 0.853 nan 8.190 nan 0.000 0.449 24 A N 2.028 124.430 122.820 -0.697 0.000 2.549 24 A HA 1.055 5.374 4.320 -0.001 0.000 0.297 24 A C -0.159 176.884 177.584 -0.902 0.000 1.061 24 A CA 0.005 51.430 52.037 -1.020 0.000 0.690 24 A CB 1.985 20.645 19.000 -0.567 0.000 1.287 24 A HN 1.996 nan 8.150 nan 0.000 0.402 25 G N -0.544 107.409 108.800 -1.411 0.000 2.315 25 G HA2 0.508 4.467 3.960 -0.001 0.000 0.294 25 G HA3 0.508 4.467 3.960 -0.001 0.000 0.294 25 G C -1.708 172.759 174.900 -0.722 0.000 1.300 25 G CA -0.783 43.849 45.100 -0.779 0.000 0.843 25 G HN 0.684 nan 8.290 nan 0.000 0.527 26 F N 0.409 120.323 119.950 -0.059 0.000 2.404 26 F HA 0.460 4.986 4.527 -0.001 0.000 0.345 26 F C 1.320 177.113 175.800 -0.011 0.000 1.110 26 F CA -0.718 57.302 58.000 0.034 0.000 1.130 26 F CB 1.732 40.794 39.000 0.103 0.000 1.129 26 F HN 0.214 nan 8.300 nan 0.000 0.500 27 L N 2.771 124.050 121.223 0.093 0.000 2.313 27 L HA 0.287 4.627 4.340 -0.001 0.000 0.214 27 L C 0.694 177.525 176.870 -0.065 0.000 1.119 27 L CA 0.522 55.307 54.840 -0.093 0.000 0.809 27 L CB -1.373 40.531 42.059 -0.259 0.000 0.933 27 L HN 0.683 nan 8.230 nan 0.000 0.449 28 A N -1.387 121.444 122.820 0.019 0.000 2.586 28 A HA 0.513 4.833 4.320 -0.001 0.000 0.296 28 A C -1.465 176.052 177.584 -0.111 0.000 1.040 28 A CA -0.603 51.409 52.037 -0.043 0.000 0.701 28 A CB 0.497 19.446 19.000 -0.086 0.000 1.277 28 A HN -0.067 nan 8.150 nan 0.000 0.413 29 L N 2.131 123.268 121.223 -0.144 0.000 2.309 29 L HA 0.383 4.722 4.340 -0.001 0.000 0.282 29 L C 0.654 177.443 176.870 -0.136 0.000 1.036 29 L CA -0.710 53.988 54.840 -0.235 0.000 0.806 29 L CB 1.128 43.075 42.059 -0.186 0.000 1.220 29 L HN 0.948 nan 8.230 nan 0.000 0.429 30 Y N 0.066 120.356 120.300 -0.017 0.000 2.114 30 Y HA -0.160 4.389 4.550 -0.001 0.000 0.284 30 Y C 1.137 177.035 175.900 -0.003 0.000 1.143 30 Y CA 1.086 59.191 58.100 0.007 0.000 1.135 30 Y CB 0.052 38.523 38.460 0.018 0.000 0.980 30 Y HN 0.503 nan 8.280 nan 0.000 0.499 31 D N -0.858 119.631 120.400 0.148 0.000 2.795 31 D HA 0.162 4.802 4.640 -0.001 0.000 0.335 31 D C 0.677 176.997 176.300 0.034 0.000 1.262 31 D CA 0.207 54.253 54.000 0.076 0.000 0.885 31 D CB 0.503 41.338 40.800 0.059 0.000 1.047 31 D HN 0.266 nan 8.370 nan 0.000 0.500 32 S N -1.016 114.699 115.700 0.024 0.000 2.483 32 S HA 0.289 4.758 4.470 -0.001 0.000 0.221 32 S C 1.525 176.129 174.600 0.007 0.000 1.030 32 S CA 0.465 58.667 58.200 0.003 0.000 0.925 32 S CB 0.959 64.151 63.200 -0.015 0.000 0.795 32 S HN 0.334 nan 8.310 nan 0.000 0.511 33 G N 1.324 110.132 108.800 0.013 0.000 2.157 33 G HA2 -0.072 3.887 3.960 -0.001 0.000 0.118 33 G HA3 -0.072 3.887 3.960 -0.001 0.000 0.118 33 G C -0.807 174.098 174.900 0.008 0.000 1.032 33 G CA -0.365 44.741 45.100 0.010 0.000 0.697 33 G HN 0.396 nan 8.290 nan 0.000 0.495 34 D N 1.299 121.706 120.400 0.011 0.000 2.389 34 D HA 0.384 5.023 4.640 -0.001 0.000 0.247 34 D C -1.346 174.959 176.300 0.008 0.000 1.128 34 D CA -0.482 53.522 54.000 0.007 0.000 0.884 34 D CB 1.083 41.888 40.800 0.009 0.000 1.194 34 D HN 0.117 nan 8.370 nan 0.000 0.441 35 P HA -0.002 nan 4.420 nan 0.000 0.271 35 P C 1.209 178.512 177.300 0.006 0.000 1.228 35 P CA -0.237 62.864 63.100 0.003 0.000 0.797 35 P CB 0.480 32.178 31.700 -0.003 0.000 0.914 36 G N 0.305 109.108 108.800 0.006 0.000 2.631 36 G HA2 -0.362 3.598 3.960 -0.001 0.000 0.219 36 G HA3 -0.362 3.598 3.960 -0.001 0.000 0.219 36 G C 1.427 176.332 174.900 0.009 0.000 1.214 36 G CA 1.293 46.398 45.100 0.008 0.000 0.785 36 G HN 0.690 nan 8.290 nan 0.000 0.596 37 E N 0.154 120.356 120.200 0.004 0.000 2.023 37 E HA -0.123 4.226 4.350 -0.001 0.000 0.196 37 E C 2.612 179.215 176.600 0.004 0.000 1.003 37 E CA 1.102 57.503 56.400 0.002 0.000 0.809 37 E CB -0.306 29.391 29.700 -0.005 0.000 0.755 37 E HN 0.470 nan 8.360 nan 0.000 0.449 38 L N 1.004 122.227 121.223 -0.001 0.000 2.275 38 L HA -0.007 4.333 4.340 -0.001 0.000 0.215 38 L C 1.311 178.188 176.870 0.010 0.000 1.119 38 L CA 0.118 54.956 54.840 -0.005 0.000 0.790 38 L CB -0.632 41.419 42.059 -0.014 0.000 0.919 38 L HN 0.112 nan 8.230 nan 0.000 0.443 39 A N 1.122 123.956 122.820 0.023 0.000 2.567 39 A HA 0.241 4.561 4.320 -0.001 0.000 0.240 39 A C -0.170 177.459 177.584 0.073 0.000 1.053 39 A CA 0.391 52.455 52.037 0.045 0.000 0.755 39 A CB -0.102 18.925 19.000 0.045 0.000 0.978 39 A HN 0.247 nan 8.150 nan 0.000 0.507 40 L N 3.123 124.412 121.223 0.111 0.000 2.346 40 L HA 0.467 4.806 4.340 -0.001 0.000 0.274 40 L C -0.417 176.644 176.870 0.318 0.000 1.007 40 L CA -0.767 54.183 54.840 0.183 0.000 0.818 40 L CB 1.933 44.084 42.059 0.154 0.000 1.284 40 L HN 0.952 nan 8.230 nan 0.000 0.424 41 D N 1.643 122.215 120.400 0.286 0.000 2.477 41 D HA 0.358 4.997 4.640 -0.001 0.000 0.234 41 D C -2.555 173.760 176.300 0.026 0.000 1.048 41 D CA -1.820 52.272 54.000 0.154 0.000 0.959 41 D CB 2.222 43.037 40.800 0.026 0.000 1.408 41 D HN 0.095 nan 8.370 nan 0.000 0.496 42 P HA -0.157 nan 4.420 nan 0.000 0.216 42 P C 0.856 178.091 177.300 -0.107 0.000 1.153 42 P CA 1.230 64.033 63.100 -0.495 0.000 0.858 42 P CB 0.272 31.608 31.700 -0.605 0.000 0.789 43 D N -1.448 118.899 120.400 -0.088 0.000 2.097 43 D HA -0.097 4.542 4.640 -0.001 0.000 0.197 43 D C 1.874 178.174 176.300 0.001 0.000 0.984 43 D CA 1.444 55.423 54.000 -0.034 0.000 0.826 43 D CB -0.792 39.986 40.800 -0.036 0.000 0.973 43 D HN 0.125 nan 8.370 nan 0.000 0.460 44 T N 0.616 115.187 114.554 0.029 0.000 2.759 44 T HA -0.095 4.254 4.350 -0.001 0.000 0.269 44 T C 2.210 176.934 174.700 0.040 0.000 1.042 44 T CA 0.703 62.828 62.100 0.043 0.000 1.140 44 T CB -0.214 68.707 68.868 0.088 0.000 0.864 44 T HN -0.020 nan 8.240 nan 0.000 0.455 45 V N 1.152 121.142 119.914 0.127 0.000 2.453 45 V HA -0.090 4.029 4.120 -0.001 0.000 0.247 45 V C 2.614 178.725 176.094 0.029 0.000 1.048 45 V CA 1.370 63.759 62.300 0.148 0.000 1.049 45 V CB -0.550 31.502 31.823 0.382 0.000 0.672 45 V HN 0.211 nan 8.190 nan 0.000 0.457 46 R N 1.205 121.730 120.500 0.042 0.000 2.094 46 R HA -0.155 4.184 4.340 -0.001 0.000 0.239 46 R C 2.215 178.494 176.300 -0.035 0.000 1.137 46 R CA 2.049 58.156 56.100 0.012 0.000 0.943 46 R CB -1.042 29.261 30.300 0.004 0.000 0.850 46 R HN 0.463 nan 8.270 nan 0.000 0.433 47 A N -0.431 122.359 122.820 -0.049 0.000 2.019 47 A HA 0.004 4.324 4.320 -0.001 0.000 0.219 47 A C 2.116 179.623 177.584 -0.129 0.000 1.164 47 A CA 1.634 53.629 52.037 -0.070 0.000 0.644 47 A CB -0.666 18.301 19.000 -0.055 0.000 0.805 47 A HN 0.455 nan 8.150 nan 0.000 0.449 48 A N -1.069 121.615 122.820 -0.226 0.000 2.218 48 A HA 0.483 4.802 4.320 -0.001 0.000 0.209 48 A C 0.668 178.030 177.584 -0.369 0.000 1.168 48 A CA 0.024 51.806 52.037 -0.425 0.000 0.804 48 A CB -0.205 18.243 19.000 -0.921 0.000 0.834 48 A HN 0.401 nan 8.150 nan 0.000 0.482 49 L N 0.529 121.631 121.223 -0.201 0.000 2.329 49 L HA 0.442 4.782 4.340 -0.001 0.000 0.279 49 L C -2.620 174.221 176.870 -0.047 0.000 1.014 49 L CA -2.233 52.549 54.840 -0.096 0.000 0.814 49 L CB 1.571 43.617 42.059 -0.022 0.000 1.257 49 L HN -0.043 nan 8.230 nan 0.000 0.424 50 P HA 0.304 nan 4.420 nan 0.000 0.276 50 P C -2.588 174.693 177.300 -0.032 0.000 1.252 50 P CA -1.451 61.645 63.100 -0.007 0.000 0.802 50 P CB -0.005 31.703 31.700 0.014 0.000 1.035 51 P HA 0.026 nan 4.420 nan 0.000 0.271 51 P C 0.705 178.008 177.300 0.004 0.000 1.216 51 P CA 0.120 63.215 63.100 -0.009 0.000 0.776 51 P CB 0.558 32.296 31.700 0.064 0.000 0.881 52 E N 2.914 123.111 120.200 -0.004 0.000 2.038 52 E HA -0.188 4.161 4.350 -0.001 0.000 0.195 52 E C -0.164 176.450 176.600 0.024 0.000 1.000 52 E CA 1.823 58.227 56.400 0.006 0.000 0.803 52 E CB -0.266 29.436 29.700 0.003 0.000 0.750 52 E HN 0.468 nan 8.360 nan 0.000 0.448 53 N N -0.334 118.388 118.700 0.037 0.000 2.292 53 N HA 0.374 5.113 4.740 -0.001 0.000 0.303 53 N C -2.745 172.804 175.510 0.065 0.000 1.140 53 N CA -1.838 51.241 53.050 0.049 0.000 0.788 53 N CB 1.852 40.369 38.487 0.050 0.000 1.361 53 N HN -0.105 nan 8.380 nan 0.000 0.489 54 P HA -0.017 nan 4.420 nan 0.000 0.266 54 P C -0.934 176.419 177.300 0.087 0.000 1.186 54 P CA 0.338 63.488 63.100 0.083 0.000 0.767 54 P CB 0.536 32.292 31.700 0.094 0.000 0.820 55 L N 5.055 126.327 121.223 0.081 0.000 2.262 55 L HA 0.379 4.718 4.340 -0.001 0.000 0.288 55 L C -1.902 174.993 176.870 0.041 0.000 1.035 55 L CA -2.082 52.797 54.840 0.065 0.000 0.820 55 L CB 1.398 43.476 42.059 0.032 0.000 1.204 55 L HN 0.237 nan 8.230 nan 0.000 0.424 56 P HA 0.273 nan 4.420 nan 0.000 0.276 56 P C -0.736 176.525 177.300 -0.065 0.000 1.252 56 P CA -0.320 62.784 63.100 0.007 0.000 0.802 56 P CB 1.670 33.389 31.700 0.033 0.000 1.035 57 I N 1.918 122.386 120.570 -0.169 0.000 2.406 57 I HA 0.302 4.471 4.170 -0.001 0.000 0.290 57 I C 0.279 176.283 176.117 -0.189 0.000 0.999 57 I CA -0.580 60.614 61.300 -0.177 0.000 1.124 57 I CB 1.450 39.332 38.000 -0.197 0.000 1.289 57 I HN 0.431 nan 8.210 nan 0.000 0.441 58 N N 4.888 123.503 118.700 -0.141 0.000 2.577 58 N HA 0.584 5.323 4.740 -0.001 0.000 0.285 58 N C -1.224 174.218 175.510 -0.115 0.000 1.309 58 N CA -0.808 52.164 53.050 -0.130 0.000 0.798 58 N CB 1.306 39.716 38.487 -0.128 0.000 1.463 58 N HN 0.130 nan 8.380 nan 0.000 0.518 59 V N 0.550 120.416 119.914 -0.080 0.000 2.432 59 V HA 0.206 4.325 4.120 -0.001 0.000 0.275 59 V C -0.041 176.017 176.094 -0.060 0.000 1.043 59 V CA -0.153 62.114 62.300 -0.056 0.000 0.925 59 V CB 0.434 32.250 31.823 -0.012 0.000 0.985 59 V HN 0.975 nan 8.190 nan 0.000 0.466 60 D N 3.493 123.841 120.400 -0.087 0.000 2.755 60 D HA -0.259 4.381 4.640 -0.001 0.000 0.227 60 D C 0.789 177.095 176.300 0.011 0.000 1.211 60 D CA 1.438 55.402 54.000 -0.060 0.000 0.663 60 D CB -1.089 39.709 40.800 -0.002 0.000 0.983 60 D HN 1.028 nan 8.370 nan 0.000 0.407 61 H N -2.425 116.663 119.070 0.030 0.000 3.538 61 H HA -0.268 4.287 4.556 -0.001 0.000 0.237 61 H C 0.416 175.743 175.328 -0.003 0.000 1.048 61 H CA 1.422 57.505 56.048 0.058 0.000 1.204 61 H CB -0.344 29.467 29.762 0.082 0.000 1.226 61 H HN 0.215 nan 8.280 nan 0.000 0.318 62 R N 1.278 121.817 120.500 0.064 0.000 2.459 62 R HA 0.269 4.608 4.340 -0.001 0.000 0.301 62 R C 1.271 177.559 176.300 -0.019 0.000 1.286 62 R CA 0.676 56.792 56.100 0.027 0.000 1.046 62 R CB 0.026 30.342 30.300 0.026 0.000 1.071 62 R HN 0.474 nan 8.270 nan 0.000 0.512 63 A N 3.978 126.772 122.820 -0.045 0.000 2.093 63 A HA -0.216 4.104 4.320 -0.001 0.000 0.222 63 A C 1.984 179.535 177.584 -0.054 0.000 1.162 63 A CA 1.223 53.199 52.037 -0.102 0.000 0.655 63 A CB -0.141 18.791 19.000 -0.113 0.000 0.805 63 A HN 0.587 nan 8.150 nan 0.000 0.461 64 R N -1.103 119.383 120.500 -0.023 0.000 2.148 64 R HA -0.091 4.249 4.340 -0.001 0.000 0.227 64 R C 0.501 176.806 176.300 0.009 0.000 1.103 64 R CA 1.121 57.219 56.100 -0.003 0.000 0.983 64 R CB -0.587 29.713 30.300 0.001 0.000 0.874 64 R HN 0.502 nan 8.270 nan 0.000 0.451 65 C N 2.293 121.591 119.300 -0.004 0.000 3.089 65 C HA 0.156 4.616 4.460 -0.001 0.000 0.548 65 C C 0.568 175.546 174.990 -0.021 0.000 1.205 65 C CA -0.835 58.183 59.018 0.000 0.000 1.398 65 C CB -1.902 25.836 27.740 -0.004 0.000 1.764 65 C HN 0.316 nan 8.230 nan 0.000 0.638 66 E N 0.871 121.080 120.200 0.014 0.000 2.299 66 E HA 0.214 4.563 4.350 -0.001 0.000 0.272 66 E C 0.854 177.422 176.600 -0.054 0.000 1.043 66 E CA 0.004 56.396 56.400 -0.014 0.000 0.895 66 E CB 0.671 30.454 29.700 0.139 0.000 1.011 66 E HN 0.517 nan 8.360 nan 0.000 0.432 67 V N 0.979 120.702 119.914 -0.318 0.000 3.451 67 V HA 0.567 4.687 4.120 -0.001 0.000 0.288 67 V C 0.441 176.005 176.094 -0.884 0.000 1.502 67 V CA 0.418 62.505 62.300 -0.355 0.000 1.026 67 V CB 0.397 32.118 31.823 -0.170 0.000 0.840 67 V HN 0.591 nan 8.190 nan 0.000 0.437 68 G N 0.357 108.380 108.800 -1.295 0.000 2.554 68 G HA2 0.673 4.632 3.960 -0.001 0.000 0.306 68 G HA3 0.673 4.632 3.960 -0.001 0.000 0.306 68 G C -1.837 172.449 174.900 -1.024 0.000 1.320 68 G CA -0.810 43.398 45.100 -1.487 0.000 0.800 68 G HN 0.397 nan 8.290 nan 0.000 0.481 69 R N -0.603 119.563 120.500 -0.557 0.000 2.548 69 R HA 0.569 4.908 4.340 -0.001 0.000 0.280 69 R C -1.175 175.111 176.300 -0.024 0.000 1.061 69 R CA -0.511 55.511 56.100 -0.131 0.000 0.915 69 R CB 1.811 32.201 30.300 0.151 0.000 1.210 69 R HN 0.517 nan 8.270 nan 0.000 0.442 70 V N 7.249 127.182 119.914 0.031 0.000 2.446 70 V HA 0.057 4.177 4.120 -0.001 0.000 0.276 70 V C 1.309 177.474 176.094 0.118 0.000 1.030 70 V CA 0.270 62.642 62.300 0.120 0.000 1.033 70 V CB 0.619 32.483 31.823 0.068 0.000 0.993 70 V HN 0.753 nan 8.190 nan 0.000 0.477 71 L N 4.373 125.669 121.223 0.121 0.000 2.127 71 L HA 0.349 4.689 4.340 -0.001 0.000 0.203 71 L C 0.996 177.925 176.870 0.099 0.000 1.080 71 L CA 1.085 55.988 54.840 0.105 0.000 0.768 71 L CB -0.114 42.007 42.059 0.105 0.000 0.924 71 L HN 0.731 nan 8.230 nan 0.000 0.444 72 A N -0.515 122.367 122.820 0.103 0.000 2.547 72 A HA 0.667 4.986 4.320 -0.001 0.000 0.297 72 A C -1.335 176.326 177.584 0.128 0.000 1.056 72 A CA -0.347 51.749 52.037 0.099 0.000 0.688 72 A CB 1.893 20.938 19.000 0.075 0.000 1.282 72 A HN -0.179 nan 8.150 nan 0.000 0.400 73 V N 2.272 122.270 119.914 0.141 0.000 2.447 73 V HA 0.485 4.604 4.120 -0.001 0.000 0.292 73 V C -0.612 175.580 176.094 0.164 0.000 1.021 73 V CA -0.514 61.891 62.300 0.175 0.000 0.850 73 V CB 1.351 33.305 31.823 0.218 0.000 1.005 73 V HN 0.726 nan 8.190 nan 0.000 0.426 74 V N 3.875 123.894 119.914 0.176 0.000 2.513 74 V HA 0.374 4.493 4.120 -0.001 0.000 0.299 74 V C 0.348 176.554 176.094 0.187 0.000 1.035 74 V CA -0.726 61.667 62.300 0.155 0.000 0.889 74 V CB 1.901 33.798 31.823 0.124 0.000 0.988 74 V HN 0.927 nan 8.190 nan 0.000 0.440 75 N N 3.712 122.521 118.700 0.182 0.000 2.421 75 N HA 0.038 4.777 4.740 -0.001 0.000 0.260 75 N C -0.358 175.291 175.510 0.231 0.000 1.173 75 N CA -0.263 52.932 53.050 0.241 0.000 0.960 75 N CB 0.281 38.907 38.487 0.232 0.000 1.273 75 N HN 0.823 nan 8.380 nan 0.000 0.497 76 D N 3.453 124.008 120.400 0.258 0.000 2.329 76 D HA 0.117 4.756 4.640 -0.001 0.000 0.246 76 D C -1.623 174.865 176.300 0.314 0.000 1.111 76 D CA -1.998 52.141 54.000 0.232 0.000 0.941 76 D CB 1.704 42.657 40.800 0.255 0.000 1.169 76 D HN 0.313 nan 8.370 nan 0.000 0.441 77 P HA -0.096 nan 4.420 nan 0.000 0.218 77 P C 0.897 178.381 177.300 0.307 0.000 1.146 77 P CA 1.292 64.523 63.100 0.218 0.000 0.813 77 P CB 0.246 32.021 31.700 0.125 0.000 0.778 78 R N -1.906 118.745 120.500 0.252 0.000 2.156 78 R HA 0.366 4.706 4.340 -0.001 0.000 0.207 78 R C 1.116 177.342 176.300 -0.123 0.000 1.040 78 R CA 0.783 56.930 56.100 0.080 0.000 1.013 78 R CB 0.086 30.292 30.300 -0.157 0.000 0.931 78 R HN 0.188 nan 8.270 nan 0.000 0.465 79 G N 0.649 109.366 108.800 -0.138 0.000 2.321 79 G HA2 0.058 4.018 3.960 -0.001 0.000 0.298 79 G HA3 0.058 4.018 3.960 -0.001 0.000 0.298 79 G C -3.114 171.791 174.900 0.010 0.000 1.385 79 G CA -1.139 43.541 45.100 -0.701 0.000 0.856 79 G HN -0.250 nan 8.290 nan 0.000 0.584 80 P HA 0.320 nan 4.420 nan 0.000 0.269 80 P C -0.928 176.493 177.300 0.201 0.000 1.252 80 P CA 0.129 63.334 63.100 0.175 0.000 0.780 80 P CB 0.534 32.336 31.700 0.170 0.000 0.829 81 F N 6.649 126.567 119.950 -0.053 0.000 2.399 81 F HA 0.618 5.144 4.527 -0.001 0.000 0.328 81 F C -0.460 175.281 175.800 -0.099 0.000 1.084 81 F CA -0.587 57.206 58.000 -0.345 0.000 1.053 81 F CB 0.925 39.538 39.000 -0.646 0.000 1.209 81 F HN 0.304 nan 8.300 nan 0.000 0.502 82 F N 3.630 123.017 119.950 -0.938 0.000 2.643 82 F HA 0.829 5.355 4.527 -0.001 0.000 0.314 82 F C -2.236 173.141 175.800 -0.705 0.000 1.096 82 F CA -1.379 56.278 58.000 -0.572 0.000 0.953 82 F CB 1.233 40.018 39.000 -0.359 0.000 1.345 82 F HN 0.256 nan 8.300 nan 0.000 0.468 83 V N 1.775 121.294 119.914 -0.658 0.000 2.668 83 V HA 0.826 4.945 4.120 -0.001 0.000 0.304 83 V C -0.135 175.811 176.094 -0.246 0.000 1.071 83 V CA -0.166 61.739 62.300 -0.658 0.000 0.894 83 V CB 1.342 33.003 31.823 -0.270 0.000 1.008 83 V HN 1.287 nan 8.190 nan 0.000 0.425 84 G N 2.858 111.502 108.800 -0.260 0.000 2.630 84 G HA2 0.780 4.739 3.960 -0.001 0.000 0.296 84 G HA3 0.780 4.739 3.960 -0.001 0.000 0.296 84 G C -2.018 172.831 174.900 -0.085 0.000 1.285 84 G CA -0.759 44.353 45.100 0.021 0.000 0.958 84 G HN 0.636 nan 8.290 nan 0.000 0.479 85 L N -0.042 121.097 121.223 -0.139 0.000 2.385 85 L HA 0.753 5.092 4.340 -0.001 0.000 0.273 85 L C -1.040 175.644 176.870 -0.310 0.000 0.990 85 L CA -0.717 53.946 54.840 -0.296 0.000 0.821 85 L CB 1.737 43.667 42.059 -0.216 0.000 1.279 85 L HN 0.423 nan 8.230 nan 0.000 0.412 86 I N 5.151 125.550 120.570 -0.285 0.000 2.410 86 I HA 0.639 4.809 4.170 -0.001 0.000 0.286 86 I C -0.387 175.649 176.117 -0.136 0.000 1.009 86 I CA -0.524 60.624 61.300 -0.253 0.000 1.111 86 I CB 1.868 39.786 38.000 -0.137 0.000 1.262 86 I HN 0.772 nan 8.210 nan 0.000 0.443 87 A N 5.553 128.358 122.820 -0.025 0.000 2.709 87 A HA 0.592 4.912 4.320 -0.001 0.000 0.332 87 A C -0.959 176.764 177.584 0.232 0.000 1.241 87 A CA -0.380 51.751 52.037 0.156 0.000 0.782 87 A CB 0.903 20.093 19.000 0.316 0.000 1.109 87 A HN 0.761 nan 8.150 nan 0.000 0.472 88 C N 2.409 121.772 119.300 0.104 0.000 2.599 88 C HA 0.438 4.897 4.460 -0.001 0.000 0.354 88 C C 1.211 176.229 174.990 0.046 0.000 1.092 88 C CA -0.148 58.932 59.018 0.104 0.000 1.280 88 C CB 0.681 28.465 27.740 0.074 0.000 1.829 88 C HN 0.887 nan 8.230 nan 0.000 0.454 89 V N 5.168 125.109 119.914 0.046 0.000 2.788 89 V HA -0.073 4.046 4.120 -0.001 0.000 0.251 89 V C 2.010 178.110 176.094 0.009 0.000 1.068 89 V CA 2.076 64.388 62.300 0.020 0.000 1.090 89 V CB -0.130 31.705 31.823 0.020 0.000 0.710 89 V HN 0.973 nan 8.190 nan 0.000 0.467 90 Q N -0.518 119.293 119.800 0.019 0.000 2.046 90 Q HA -0.210 4.130 4.340 -0.001 0.000 0.200 90 Q C 2.213 178.209 176.000 -0.007 0.000 0.975 90 Q CA 1.915 57.724 55.803 0.009 0.000 0.836 90 Q CB -0.358 28.393 28.738 0.022 0.000 0.896 90 Q HN 0.559 nan 8.270 nan 0.000 0.428 91 L N 1.637 122.855 121.223 -0.007 0.000 2.013 91 L HA -0.233 4.107 4.340 -0.001 0.000 0.212 91 L C 1.860 178.700 176.870 -0.049 0.000 1.073 91 L CA 1.905 56.727 54.840 -0.030 0.000 0.753 91 L CB -0.477 41.562 42.059 -0.033 0.000 0.890 91 L HN 0.173 nan 8.230 nan 0.000 0.432 92 E N -0.873 119.302 120.200 -0.041 0.000 2.023 92 E HA -0.240 4.110 4.350 -0.001 0.000 0.196 92 E C 2.195 178.768 176.600 -0.046 0.000 1.003 92 E CA 1.427 57.798 56.400 -0.048 0.000 0.809 92 E CB -0.199 29.482 29.700 -0.033 0.000 0.755 92 E HN 0.406 nan 8.360 nan 0.000 0.449 93 R N 0.584 121.064 120.500 -0.033 0.000 2.081 93 R HA -0.097 4.242 4.340 -0.001 0.000 0.235 93 R C 2.473 178.746 176.300 -0.044 0.000 1.131 93 R CA 0.776 56.857 56.100 -0.032 0.000 0.960 93 R CB -1.193 29.095 30.300 -0.020 0.000 0.856 93 R HN 0.143 nan 8.270 nan 0.000 0.436 94 V N 1.576 121.461 119.914 -0.048 0.000 2.332 94 V HA -0.229 3.890 4.120 -0.001 0.000 0.248 94 V C 2.406 178.441 176.094 -0.099 0.000 1.055 94 V CA 1.514 63.775 62.300 -0.064 0.000 1.038 94 V CB -0.466 31.322 31.823 -0.057 0.000 0.651 94 V HN 0.094 nan 8.190 nan 0.000 0.450 95 L N -0.313 120.844 121.223 -0.110 0.000 2.023 95 L HA -0.097 4.242 4.340 -0.001 0.000 0.205 95 L C 2.426 179.235 176.870 -0.103 0.000 1.073 95 L CA 1.795 56.547 54.840 -0.146 0.000 0.745 95 L CB -0.968 41.005 42.059 -0.142 0.000 0.900 95 L HN 0.350 nan 8.230 nan 0.000 0.435 96 E N -1.231 118.926 120.200 -0.072 0.000 2.118 96 E HA -0.243 4.106 4.350 -0.001 0.000 0.195 96 E C 1.935 178.507 176.600 -0.046 0.000 0.992 96 E CA 1.888 58.258 56.400 -0.050 0.000 0.804 96 E CB -0.054 29.622 29.700 -0.039 0.000 0.741 96 E HN 0.663 nan 8.360 nan 0.000 0.458 97 T N -1.847 112.676 114.554 -0.052 0.000 3.014 97 T HA 0.142 4.491 4.350 -0.001 0.000 0.263 97 T C 2.003 176.671 174.700 -0.053 0.000 1.078 97 T CA 0.651 62.724 62.100 -0.045 0.000 1.135 97 T CB 0.080 68.924 68.868 -0.040 0.000 0.895 97 T HN 0.127 nan 8.240 nan 0.000 0.480 98 A N 2.121 124.896 122.820 -0.075 0.000 1.898 98 A HA 0.544 4.863 4.320 -0.001 0.000 0.216 98 A C 1.889 179.435 177.584 -0.063 0.000 1.181 98 A CA 0.858 52.844 52.037 -0.085 0.000 0.620 98 A CB -1.170 17.745 19.000 -0.141 0.000 0.819 98 A HN 0.825 nan 8.150 nan 0.000 0.442 99 A N 0.779 123.564 122.820 -0.057 0.000 2.475 99 A HA 0.424 4.743 4.320 -0.001 0.000 0.293 99 A C 0.504 178.077 177.584 -0.018 0.000 1.252 99 A CA 0.090 52.111 52.037 -0.026 0.000 0.920 99 A CB -0.446 18.550 19.000 -0.007 0.000 1.125 99 A HN 0.273 nan 8.150 nan 0.000 0.528 100 S N 2.464 118.156 115.700 -0.013 0.000 3.149 100 S HA 0.348 4.817 4.470 -0.001 0.000 0.228 100 S C 0.836 175.432 174.600 -0.005 0.000 1.393 100 S CA 0.119 58.312 58.200 -0.011 0.000 1.224 100 S CB -0.443 62.752 63.200 -0.009 0.000 1.112 100 S HN 0.990 nan 8.310 nan 0.000 0.502 101 A N 1.112 123.928 122.820 -0.006 0.000 2.546 101 A HA 0.552 4.871 4.320 -0.001 0.000 0.243 101 A C 1.286 178.858 177.584 -0.020 0.000 1.063 101 A CA 0.243 52.276 52.037 -0.008 0.000 0.757 101 A CB 0.110 19.101 19.000 -0.016 0.000 0.991 101 A HN 0.625 nan 8.150 nan 0.000 0.503 102 A N 2.791 125.600 122.820 -0.019 0.000 1.881 102 A HA 0.539 4.859 4.320 -0.001 0.000 0.210 102 A C 1.113 178.667 177.584 -0.051 0.000 1.239 102 A CA 1.958 53.980 52.037 -0.026 0.000 0.629 102 A CB -0.683 18.308 19.000 -0.014 0.000 0.906 102 A HN 2.408 nan 8.150 nan 0.000 0.460 112 S N -1.135 114.567 115.700 0.004 0.000 3.186 112 S HA 0.420 4.890 4.470 -0.001 0.000 0.253 112 S C 1.216 175.821 174.600 0.008 0.000 1.071 112 S CA 1.006 59.212 58.200 0.011 0.000 0.796 112 S CB 0.883 64.101 63.200 0.030 0.000 0.818 112 S HN 0.897 nan 8.310 nan 0.000 0.498 113 R N 1.174 121.683 120.500 0.014 0.000 3.701 113 R HA 0.221 4.561 4.340 -0.001 0.000 0.091 113 R C 0.708 177.009 176.300 0.002 0.000 0.544 113 R CA 0.131 56.236 56.100 0.007 0.000 0.409 113 R CB -0.380 29.928 30.300 0.013 0.000 0.500 113 R HN 0.114 nan 8.270 nan 0.000 0.332 114 E N 2.037 122.242 120.200 0.008 0.000 2.409 114 E HA -0.110 4.239 4.350 -0.001 0.000 0.198 114 E C 0.907 177.490 176.600 -0.028 0.000 1.024 114 E CA 1.331 57.727 56.400 -0.008 0.000 0.861 114 E CB 0.060 29.765 29.700 0.008 0.000 0.788 114 E HN 0.554 nan 8.360 nan 0.000 0.521 115 E N 0.795 121.004 120.200 0.015 0.000 2.107 115 E HA -0.048 4.301 4.350 -0.001 0.000 0.191 115 E C 2.197 178.794 176.600 -0.004 0.000 0.982 115 E CA 0.362 56.787 56.400 0.041 0.000 0.809 115 E CB 0.060 29.872 29.700 0.185 0.000 0.756 115 E HN 0.127 nan 8.360 nan 0.000 0.459 116 R N 0.505 121.008 120.500 0.006 0.000 2.073 116 R HA -0.151 4.189 4.340 -0.001 0.000 0.234 116 R C 2.443 178.750 176.300 0.011 0.000 1.134 116 R CA 0.940 57.045 56.100 0.009 0.000 0.952 116 R CB -0.556 29.734 30.300 -0.018 0.000 0.850 116 R HN 0.190 nan 8.270 nan 0.000 0.433 117 L N 1.197 122.392 121.223 -0.045 0.000 2.012 117 L HA -0.193 4.147 4.340 -0.001 0.000 0.210 117 L C 2.038 178.805 176.870 -0.172 0.000 1.073 117 L CA 1.693 56.481 54.840 -0.087 0.000 0.748 117 L CB -0.737 41.273 42.059 -0.081 0.000 0.891 117 L HN 0.079 nan 8.230 nan 0.000 0.431 118 L N -1.066 119.995 121.223 -0.270 0.000 2.012 118 L HA -0.251 4.088 4.340 -0.001 0.000 0.210 118 L C 2.526 179.104 176.870 -0.486 0.000 1.073 118 L CA 2.123 56.653 54.840 -0.517 0.000 0.748 118 L CB -1.782 39.692 42.059 -0.975 0.000 0.891 118 L HN 0.504 nan 8.230 nan 0.000 0.431 119 Y N -0.657 119.359 120.300 -0.473 0.000 2.114 119 Y HA -0.299 4.250 4.550 -0.001 0.000 0.282 119 Y C 2.408 178.266 175.900 -0.070 0.000 1.165 119 Y CA 1.534 59.545 58.100 -0.149 0.000 1.148 119 Y CB -0.153 38.307 38.460 0.001 0.000 0.972 119 Y HN 0.080 nan 8.280 nan 0.000 0.504 120 L N 0.192 121.429 121.223 0.023 0.000 2.005 120 L HA -0.202 4.138 4.340 -0.001 0.000 0.207 120 L C 2.521 179.319 176.870 -0.120 0.000 1.072 120 L CA 1.763 56.586 54.840 -0.029 0.000 0.744 120 L CB -1.257 40.808 42.059 0.010 0.000 0.895 120 L HN 0.441 nan 8.230 nan 0.000 0.433 121 I N -1.249 119.187 120.570 -0.224 0.000 2.252 121 I HA -0.321 3.848 4.170 -0.001 0.000 0.245 121 I C 2.148 178.049 176.117 -0.360 0.000 1.102 121 I CA 1.248 62.351 61.300 -0.329 0.000 1.385 121 I CB -0.058 37.606 38.000 -0.560 0.000 1.064 121 I HN 0.313 nan 8.210 nan 0.000 0.414 122 T N 0.977 115.319 114.554 -0.353 0.000 2.635 122 T HA -0.228 4.121 4.350 -0.001 0.000 0.267 122 T C 1.444 176.184 174.700 0.067 0.000 1.040 122 T CA 2.340 64.425 62.100 -0.024 0.000 1.156 122 T CB -0.591 68.321 68.868 0.074 0.000 0.863 122 T HN 0.474 nan 8.240 nan 0.000 0.430 123 N N -0.508 118.185 118.700 -0.012 0.000 2.416 123 N HA 0.053 4.792 4.740 -0.001 0.000 0.177 123 N C 1.418 177.003 175.510 0.125 0.000 1.036 123 N CA 0.263 53.402 53.050 0.148 0.000 0.901 123 N CB -0.089 38.444 38.487 0.077 0.000 0.976 123 N HN 0.347 nan 8.380 nan 0.000 0.444 124 Y N 0.657 120.928 120.300 -0.048 0.000 2.269 124 Y HA 0.258 4.808 4.550 -0.000 0.000 0.294 124 Y C 0.140 176.001 175.900 -0.064 0.000 1.120 124 Y CA 0.782 58.849 58.100 -0.056 0.000 1.159 124 Y CB 0.390 38.811 38.460 -0.065 0.000 1.024 124 Y HN -0.115 nan 8.280 nan 0.000 0.532 125 L N 2.757 123.983 121.223 0.006 0.000 2.502 125 L HA 0.300 4.640 4.340 -0.001 0.000 0.247 125 L C -1.972 174.973 176.870 0.126 0.000 1.180 125 L CA -1.253 53.587 54.840 0.001 0.000 0.956 125 L CB 1.404 43.511 42.059 0.080 0.000 1.282 125 L HN 0.001 nan 8.230 nan 0.000 0.470 126 P HA 0.055 nan 4.420 nan 0.000 0.240 126 P C 0.214 177.547 177.300 0.054 0.000 1.190 126 P CA 0.371 63.526 63.100 0.093 0.000 0.781 126 P CB 0.711 32.413 31.700 0.003 0.000 0.931 127 S N -0.355 115.349 115.700 0.006 0.000 2.648 127 S HA 0.541 5.011 4.470 -0.001 0.000 0.305 127 S C 0.040 174.628 174.600 -0.019 0.000 1.094 127 S CA -0.678 57.518 58.200 -0.007 0.000 0.983 127 S CB 2.068 65.245 63.200 -0.038 0.000 1.101 127 S HN -0.068 nan 8.310 nan 0.000 0.514 128 V N -0.805 119.091 119.914 -0.029 0.000 2.994 128 V HA 0.966 5.085 4.120 -0.001 0.000 0.318 128 V C -0.216 175.811 176.094 -0.112 0.000 1.085 128 V CA -0.747 61.501 62.300 -0.087 0.000 0.998 128 V CB 1.645 33.404 31.823 -0.108 0.000 1.063 128 V HN 0.794 nan 8.190 nan 0.000 0.447 129 S N 1.721 117.317 115.700 -0.173 0.000 2.689 129 S HA 0.558 5.027 4.470 -0.001 0.000 0.274 129 S C -1.361 173.125 174.600 -0.189 0.000 1.176 129 S CA -0.484 57.642 58.200 -0.123 0.000 1.014 129 S CB 1.129 64.313 63.200 -0.027 0.000 1.071 129 S HN 1.162 nan 8.310 nan 0.000 0.478 130 L N 4.984 126.068 121.223 -0.232 0.000 2.264 130 L HA 0.690 5.030 4.340 -0.001 0.000 0.289 130 L C -0.178 176.528 176.870 -0.273 0.000 1.044 130 L CA 0.380 55.013 54.840 -0.344 0.000 0.807 130 L CB 1.441 43.198 42.059 -0.504 0.000 1.192 130 L HN 0.586 nan 8.230 nan 0.000 0.425 131 S N 2.513 118.009 115.700 -0.339 0.000 2.508 131 S HA 0.697 5.166 4.470 -0.001 0.000 0.284 131 S C -0.289 174.178 174.600 -0.222 0.000 1.192 131 S CA -0.474 57.538 58.200 -0.312 0.000 1.070 131 S CB 1.101 63.978 63.200 -0.539 0.000 1.004 131 S HN 0.790 nan 8.310 nan 0.000 0.493 132 T N -0.561 113.931 114.554 -0.104 0.000 2.841 132 T HA 0.804 5.153 4.350 -0.001 0.000 0.283 132 T C 0.067 174.777 174.700 0.016 0.000 1.000 132 T CA -0.976 61.137 62.100 0.021 0.000 0.977 132 T CB 1.167 70.080 68.868 0.076 0.000 0.979 132 T HN 0.627 nan 8.240 nan 0.000 0.446 142 D N -0.965 119.407 120.400 -0.046 0.000 2.664 142 D HA 0.211 4.851 4.640 -0.001 0.000 0.292 142 D C 0.476 176.723 176.300 -0.089 0.000 1.214 142 D CA -0.501 53.466 54.000 -0.055 0.000 0.932 142 D CB 1.124 41.904 40.800 -0.033 0.000 1.420 142 D HN 0.303 nan 8.370 nan 0.000 0.471 143 R N -0.487 119.965 120.500 -0.080 0.000 2.355 143 R HA -0.054 4.286 4.340 -0.001 0.000 0.219 143 R C 1.417 177.668 176.300 -0.081 0.000 1.107 143 R CA 1.495 57.536 56.100 -0.099 0.000 1.021 143 R CB -0.705 29.559 30.300 -0.060 0.000 0.852 143 R HN 0.646 nan 8.270 nan 0.000 0.475 144 T N -2.457 112.067 114.554 -0.050 0.000 3.186 144 T HA 0.120 4.469 4.350 -0.001 0.000 0.257 144 T C 1.502 176.206 174.700 0.008 0.000 1.029 144 T CA -0.334 61.760 62.100 -0.011 0.000 0.916 144 T CB 0.103 68.974 68.868 0.005 0.000 1.041 144 T HN 0.019 nan 8.240 nan 0.000 0.562 145 L N 0.639 121.841 121.223 -0.035 0.000 2.027 145 L HA 0.320 4.659 4.340 -0.001 0.000 0.206 145 L C 0.170 177.178 176.870 0.230 0.000 1.074 145 L CA 1.324 56.189 54.840 0.041 0.000 0.745 145 L CB -0.569 41.470 42.059 -0.033 0.000 0.898 145 L HN 0.225 nan 8.230 nan 0.000 0.433 146 F N 0.247 120.187 119.950 -0.017 0.000 2.471 146 F HA 0.299 4.826 4.527 -0.001 0.000 0.365 146 F C 1.294 177.076 175.800 -0.030 0.000 1.095 146 F CA -0.491 57.484 58.000 -0.042 0.000 1.174 146 F CB -0.224 38.750 39.000 -0.043 0.000 1.105 146 F HN 0.137 nan 8.300 nan 0.000 0.535 147 A N 3.872 126.763 122.820 0.119 0.000 1.871 147 A HA 0.169 4.488 4.320 -0.001 0.000 0.211 147 A C 0.103 177.784 177.584 0.162 0.000 1.207 147 A CA 1.383 53.486 52.037 0.110 0.000 0.620 147 A CB -0.302 18.753 19.000 0.091 0.000 0.860 147 A HN 0.872 nan 8.150 nan 0.000 0.450 148 H N -4.117 114.948 119.070 -0.007 0.000 2.935 148 H HA 0.527 5.082 4.556 -0.001 0.000 0.297 148 H C -1.085 174.156 175.328 -0.145 0.000 1.423 148 H CA -0.549 55.461 56.048 -0.063 0.000 1.161 148 H CB 0.943 30.687 29.762 -0.030 0.000 1.841 148 H HN 0.660 nan 8.280 nan 0.000 0.506 149 V N -0.636 119.209 119.914 -0.114 0.000 2.604 149 V HA 0.994 5.114 4.120 -0.001 0.000 0.305 149 V C -0.426 175.560 176.094 -0.179 0.000 1.043 149 V CA -0.224 61.907 62.300 -0.281 0.000 0.888 149 V CB 1.008 32.504 31.823 -0.545 0.000 0.995 149 V HN 1.354 nan 8.190 nan 0.000 0.429 150 A N 5.564 128.208 122.820 -0.294 0.000 2.331 150 A HA 0.839 5.159 4.320 -0.001 0.000 0.320 150 A C -0.857 176.577 177.584 -0.249 0.000 1.138 150 A CA -0.702 51.121 52.037 -0.358 0.000 0.790 150 A CB 1.112 19.573 19.000 -0.899 0.000 1.206 150 A HN 0.898 nan 8.150 nan 0.000 0.470 151 L N 1.826 122.961 121.223 -0.146 0.000 2.397 151 L HA 0.555 4.895 4.340 -0.001 0.000 0.271 151 L C 0.564 177.387 176.870 -0.078 0.000 1.148 151 L CA -0.030 54.777 54.840 -0.054 0.000 0.825 151 L CB 0.290 42.372 42.059 0.038 0.000 1.117 151 L HN 1.017 nan 8.230 nan 0.000 0.456 152 C N -0.513 118.750 119.300 -0.062 0.000 3.295 152 C HA 0.787 5.247 4.460 -0.001 0.000 0.341 152 C C 1.136 176.057 174.990 -0.116 0.000 1.418 152 C CA -0.440 58.524 59.018 -0.090 0.000 1.240 152 C CB 1.071 28.758 27.740 -0.087 0.000 1.562 152 C HN 0.874 nan 8.230 nan 0.000 0.457 153 A N 0.271 122.985 122.820 -0.176 0.000 1.854 153 A HA 0.403 4.722 4.320 -0.001 0.000 0.214 153 A C 0.692 178.156 177.584 -0.201 0.000 1.192 153 A CA 1.483 53.372 52.037 -0.247 0.000 0.611 153 A CB -0.234 18.582 19.000 -0.306 0.000 0.832 153 A HN 0.818 nan 8.150 nan 0.000 0.442 154 I N -0.844 119.636 120.570 -0.151 0.000 2.548 154 I HA 0.399 4.569 4.170 -0.001 0.000 0.287 154 I C 0.417 176.490 176.117 -0.074 0.000 1.103 154 I CA -0.319 60.910 61.300 -0.119 0.000 1.049 154 I CB 0.781 38.702 38.000 -0.132 0.000 1.232 154 I HN 0.195 nan 8.210 nan 0.000 0.429 155 G N 5.094 113.861 108.800 -0.055 0.000 2.547 155 G HA2 0.454 4.414 3.960 -0.001 0.000 0.291 155 G HA3 0.454 4.414 3.960 -0.001 0.000 0.291 155 G C 0.590 175.472 174.900 -0.030 0.000 1.211 155 G CA -0.417 44.662 45.100 -0.035 0.000 0.950 155 G HN 0.624 nan 8.290 nan 0.000 0.504 156 R N -0.697 119.789 120.500 -0.024 0.000 2.290 156 R HA 0.123 4.463 4.340 -0.001 0.000 0.197 156 R C 0.622 176.908 176.300 -0.023 0.000 0.913 156 R CA 0.109 56.195 56.100 -0.025 0.000 1.040 156 R CB 0.373 30.658 30.300 -0.025 0.000 0.992 156 R HN 0.310 nan 8.270 nan 0.000 0.500 157 R N 0.881 121.366 120.500 -0.025 0.000 2.604 157 R HA 0.278 4.618 4.340 -0.001 0.000 0.287 157 R C -0.436 175.857 176.300 -0.013 0.000 0.970 157 R CA -1.011 55.076 56.100 -0.022 0.000 0.946 157 R CB 1.225 31.506 30.300 -0.033 0.000 1.127 157 R HN -0.177 nan 8.270 nan 0.000 0.473 158 L N 0.737 121.955 121.223 -0.009 0.000 2.476 158 L HA 0.147 4.486 4.340 -0.001 0.000 0.264 158 L C 1.660 178.535 176.870 0.009 0.000 1.224 158 L CA 1.220 56.059 54.840 -0.002 0.000 0.821 158 L CB 0.199 42.255 42.059 -0.005 0.000 1.101 158 L HN 1.001 nan 8.230 nan 0.000 0.488 159 G N 0.266 109.082 108.800 0.025 0.000 2.186 159 G HA2 -0.320 3.640 3.960 -0.001 0.000 0.266 159 G HA3 -0.320 3.640 3.960 -0.001 0.000 0.266 159 G C 0.582 175.559 174.900 0.130 0.000 0.982 159 G CA 0.839 45.977 45.100 0.063 0.000 0.670 159 G HN 0.892 nan 8.290 nan 0.000 0.533 160 T N -0.685 113.921 114.554 0.086 0.000 4.058 160 T HA 0.645 4.994 4.350 -0.001 0.000 0.252 160 T C 0.298 175.051 174.700 0.089 0.000 1.264 160 T CA -0.511 61.644 62.100 0.092 0.000 1.094 160 T CB 0.286 69.170 68.868 0.026 0.000 1.316 160 T HN 0.233 nan 8.240 nan 0.000 0.872 161 I N 3.050 123.706 120.570 0.144 0.000 2.404 161 I HA 0.458 4.627 4.170 -0.001 0.000 0.293 161 I C 0.458 176.684 176.117 0.181 0.000 0.992 161 I CA -1.319 60.053 61.300 0.121 0.000 1.149 161 I CB 1.732 39.795 38.000 0.105 0.000 1.315 161 I HN 0.381 nan 8.210 nan 0.000 0.446 162 V N 3.457 123.425 119.914 0.090 0.000 3.093 162 V HA 0.776 4.896 4.120 -0.001 0.000 0.320 162 V C 0.016 176.101 176.094 -0.015 0.000 1.093 162 V CA -0.336 61.978 62.300 0.022 0.000 1.016 162 V CB 1.839 33.540 31.823 -0.204 0.000 1.096 162 V HN 0.760 nan 8.190 nan 0.000 0.452 163 T N 1.606 116.137 114.554 -0.039 0.000 2.885 163 T HA 0.709 5.059 4.350 -0.001 0.000 0.285 163 T C -1.431 173.179 174.700 -0.151 0.000 1.019 163 T CA 0.015 62.137 62.100 0.035 0.000 1.010 163 T CB 1.217 70.224 68.868 0.232 0.000 1.022 163 T HN 0.653 nan 8.240 nan 0.000 0.466 164 Y N 0.907 121.266 120.300 0.099 0.000 2.446 164 Y HA 0.668 5.217 4.550 -0.000 0.000 0.345 164 Y C 0.317 176.277 175.900 0.101 0.000 0.984 164 Y CA -0.711 57.424 58.100 0.057 0.000 1.058 164 Y CB 1.890 40.347 38.460 -0.005 0.000 1.220 164 Y HN 0.567 nan 8.280 nan 0.000 0.455 165 D N -0.898 119.668 120.400 0.277 0.000 2.710 165 D HA 0.089 4.729 4.640 -0.001 0.000 0.276 165 D C -0.131 176.337 176.300 0.280 0.000 1.267 165 D CA -0.191 53.957 54.000 0.246 0.000 0.772 165 D CB 2.095 43.034 40.800 0.231 0.000 1.299 165 D HN 0.574 nan 8.370 nan 0.000 0.421 166 T N -1.922 112.772 114.554 0.234 0.000 3.219 166 T HA 0.251 4.600 4.350 -0.001 0.000 0.249 166 T C 0.566 175.438 174.700 0.287 0.000 1.099 166 T CA 0.055 62.314 62.100 0.265 0.000 0.988 166 T CB -0.217 68.748 68.868 0.162 0.000 0.999 166 T HN 0.270 nan 8.240 nan 0.000 0.550 167 S N -0.017 115.773 115.700 0.150 0.000 2.546 167 S HA 0.451 4.920 4.470 -0.001 0.000 0.272 167 S C 0.467 174.824 174.600 -0.406 0.000 1.140 167 S CA -0.979 57.104 58.200 -0.194 0.000 0.920 167 S CB 1.739 64.897 63.200 -0.070 0.000 1.083 167 S HN 0.218 nan 8.310 nan 0.000 0.476 168 L N 2.281 122.978 121.223 -0.878 0.000 2.012 168 L HA -0.027 4.313 4.340 -0.001 0.000 0.210 168 L C 1.691 178.436 176.870 -0.208 0.000 1.073 168 L CA 2.162 56.654 54.840 -0.581 0.000 0.748 168 L CB -0.513 41.219 42.059 -0.546 0.000 0.891 168 L HN 0.837 nan 8.230 nan 0.000 0.431 169 D N 0.169 120.467 120.400 -0.170 0.000 2.149 169 D HA -0.192 4.448 4.640 -0.001 0.000 0.198 169 D C 2.185 178.477 176.300 -0.013 0.000 0.990 169 D CA 1.520 55.480 54.000 -0.066 0.000 0.839 169 D CB -0.088 40.677 40.800 -0.057 0.000 0.948 169 D HN 0.548 nan 8.370 nan 0.000 0.460 170 A N 0.375 123.188 122.820 -0.012 0.000 1.929 170 A HA 0.087 4.406 4.320 -0.001 0.000 0.216 170 A C 2.225 179.864 177.584 0.093 0.000 1.176 170 A CA 1.737 53.803 52.037 0.049 0.000 0.628 170 A CB -0.612 18.430 19.000 0.070 0.000 0.816 170 A HN 0.223 nan 8.150 nan 0.000 0.444 171 A N 0.274 123.144 122.820 0.083 0.000 2.015 171 A HA 0.026 4.345 4.320 -0.001 0.000 0.219 171 A C 2.046 179.745 177.584 0.192 0.000 1.163 171 A CA 1.373 53.485 52.037 0.124 0.000 0.646 171 A CB -0.598 18.455 19.000 0.089 0.000 0.806 171 A HN 0.989 nan 8.150 nan 0.000 0.448 172 I N -4.317 116.351 120.570 0.162 0.000 3.645 172 I HA 0.305 4.475 4.170 -0.001 0.000 0.300 172 I C 2.084 178.369 176.117 0.280 0.000 1.260 172 I CA 0.904 62.370 61.300 0.276 0.000 1.365 172 I CB -0.144 37.948 38.000 0.153 0.000 1.077 172 I HN 0.115 nan 8.210 nan 0.000 0.439 173 A N 2.669 125.583 122.820 0.156 0.000 1.917 173 A HA -0.077 4.242 4.320 -0.001 0.000 0.219 173 A C 0.184 177.813 177.584 0.075 0.000 1.182 173 A CA 1.943 54.038 52.037 0.095 0.000 0.633 173 A CB -2.041 16.994 19.000 0.057 0.000 0.819 173 A HN 0.434 nan 8.150 nan 0.000 0.448 174 P HA -0.074 nan 4.420 nan 0.000 0.222 174 P C -0.099 177.075 177.300 -0.211 0.000 1.147 174 P CA 0.576 63.609 63.100 -0.111 0.000 0.790 174 P CB -0.120 31.458 31.700 -0.203 0.000 0.780 175 F N 0.239 120.201 119.950 0.020 0.000 2.541 175 F HA 0.104 4.630 4.527 -0.001 0.000 0.347 175 F C 1.689 177.467 175.800 -0.037 0.000 1.242 175 F CA -0.136 57.874 58.000 0.016 0.000 1.123 175 F CB 0.252 39.286 39.000 0.058 0.000 1.354 175 F HN -0.215 nan 8.300 nan 0.000 0.621 176 R N 0.454 120.943 120.500 -0.019 0.000 2.093 176 R HA -0.020 4.319 4.340 -0.001 0.000 0.224 176 R C 0.450 176.821 176.300 0.120 0.000 1.101 176 R CA 0.768 56.852 56.100 -0.028 0.000 0.979 176 R CB -0.344 29.869 30.300 -0.145 0.000 0.877 176 R HN 0.494 nan 8.270 nan 0.000 0.441 177 H N 0.451 119.598 119.070 0.129 0.000 2.638 177 H HA 0.272 4.827 4.556 -0.001 0.000 0.232 177 H C -0.578 174.838 175.328 0.145 0.000 1.756 177 H CA -0.619 55.495 56.048 0.109 0.000 1.234 177 H CB -0.624 29.191 29.762 0.087 0.000 1.616 177 H HN -0.134 nan 8.280 nan 0.000 0.510 178 L N 1.532 122.863 121.223 0.180 0.000 2.349 178 L HA 0.204 4.544 4.340 -0.001 0.000 0.278 178 L C 0.084 176.957 176.870 0.005 0.000 0.996 178 L CA -0.609 54.257 54.840 0.044 0.000 0.825 178 L CB 1.590 43.569 42.059 -0.134 0.000 1.243 178 L HN 0.246 nan 8.230 nan 0.000 0.412 179 D N 5.889 126.294 120.400 0.008 0.000 2.531 179 D HA -0.016 4.623 4.640 -0.001 0.000 0.239 179 D C -1.683 174.602 176.300 -0.025 0.000 1.144 179 D CA -0.812 53.193 54.000 0.007 0.000 0.869 179 D CB 1.787 42.602 40.800 0.025 0.000 1.160 179 D HN 0.365 nan 8.370 nan 0.000 0.484 180 P HA -0.193 nan 4.420 nan 0.000 0.217 180 P C 0.900 178.188 177.300 -0.021 0.000 1.151 180 P CA 1.847 64.938 63.100 -0.015 0.000 0.849 180 P CB 0.183 31.882 31.700 -0.001 0.000 0.787 181 A N -1.180 121.633 122.820 -0.012 0.000 1.902 181 A HA -0.186 4.134 4.320 -0.001 0.000 0.217 181 A C 2.209 179.783 177.584 -0.018 0.000 1.181 181 A CA 2.355 54.389 52.037 -0.006 0.000 0.623 181 A CB -1.824 17.181 19.000 0.008 0.000 0.818 181 A HN 0.164 nan 8.150 nan 0.000 0.443 182 T N 0.003 114.532 114.554 -0.042 0.000 2.720 182 T HA -0.186 4.164 4.350 -0.001 0.000 0.268 182 T C 2.032 176.672 174.700 -0.100 0.000 1.037 182 T CA 1.693 63.744 62.100 -0.083 0.000 1.144 182 T CB -0.276 68.482 68.868 -0.183 0.000 0.864 182 T HN 0.551 nan 8.240 nan 0.000 0.444 183 R N 0.713 121.146 120.500 -0.112 0.000 2.070 183 R HA -0.059 4.281 4.340 -0.001 0.000 0.233 183 R C 2.573 178.853 176.300 -0.034 0.000 1.137 183 R CA 1.311 57.362 56.100 -0.082 0.000 0.945 183 R CB -0.289 29.969 30.300 -0.069 0.000 0.845 183 R HN 0.241 nan 8.270 nan 0.000 0.430 184 E N 0.135 120.321 120.200 -0.024 0.000 2.204 184 E HA -0.081 4.269 4.350 -0.001 0.000 0.194 184 E C 1.833 178.434 176.600 0.001 0.000 0.989 184 E CA 1.330 57.725 56.400 -0.009 0.000 0.824 184 E CB -0.311 29.386 29.700 -0.005 0.000 0.756 184 E HN 0.411 nan 8.360 nan 0.000 0.477 185 G N -0.466 108.336 108.800 0.004 0.000 2.396 185 G HA2 -0.162 3.798 3.960 -0.001 0.000 0.214 185 G HA3 -0.162 3.798 3.960 -0.001 0.000 0.214 185 G C 1.672 176.589 174.900 0.029 0.000 1.166 185 G CA 0.530 45.641 45.100 0.019 0.000 0.793 185 G HN 0.269 nan 8.290 nan 0.000 0.533 186 V N 0.475 120.408 119.914 0.032 0.000 2.626 186 V HA -0.028 4.092 4.120 -0.001 0.000 0.252 186 V C 2.885 178.998 176.094 0.031 0.000 1.067 186 V CA 1.559 63.891 62.300 0.053 0.000 1.081 186 V CB -0.341 31.545 31.823 0.105 0.000 0.686 186 V HN 0.313 nan 8.190 nan 0.000 0.468 187 R N -0.695 119.813 120.500 0.013 0.000 2.062 187 R HA -0.052 4.288 4.340 -0.001 0.000 0.229 187 R C 2.559 178.865 176.300 0.010 0.000 1.128 187 R CA 1.218 57.318 56.100 -0.001 0.000 0.960 187 R CB -0.421 29.872 30.300 -0.011 0.000 0.855 187 R HN 0.353 nan 8.270 nan 0.000 0.432 188 R N 1.557 122.066 120.500 0.015 0.000 2.080 188 R HA -0.174 4.165 4.340 -0.001 0.000 0.236 188 R C 1.823 178.141 176.300 0.029 0.000 1.137 188 R CA 1.870 57.982 56.100 0.019 0.000 0.943 188 R CB -0.082 30.229 30.300 0.018 0.000 0.846 188 R HN 0.322 nan 8.270 nan 0.000 0.431 189 E N -0.169 120.053 120.200 0.036 0.000 2.110 189 E HA -0.153 4.196 4.350 -0.001 0.000 0.193 189 E C 1.992 178.624 176.600 0.054 0.000 0.988 189 E CA 1.056 57.483 56.400 0.045 0.000 0.804 189 E CB -0.145 29.586 29.700 0.052 0.000 0.745 189 E HN 0.423 nan 8.360 nan 0.000 0.458 190 A N 1.843 124.695 122.820 0.054 0.000 1.883 190 A HA -0.201 4.118 4.320 -0.001 0.000 0.217 190 A C 2.466 180.096 177.584 0.077 0.000 1.186 190 A CA 1.935 54.015 52.037 0.071 0.000 0.624 190 A CB -0.877 18.160 19.000 0.061 0.000 0.822 190 A HN 0.304 nan 8.150 nan 0.000 0.444 191 A N -0.209 122.643 122.820 0.053 0.000 1.892 191 A HA -0.235 4.084 4.320 -0.001 0.000 0.218 191 A C 1.938 179.555 177.584 0.055 0.000 1.188 191 A CA 1.865 53.933 52.037 0.051 0.000 0.631 191 A CB -0.653 18.366 19.000 0.031 0.000 0.822 191 A HN 0.682 nan 8.150 nan 0.000 0.447 192 E N -0.344 119.886 120.200 0.049 0.000 2.007 192 E HA -0.122 4.228 4.350 -0.001 0.000 0.194 192 E C 2.423 179.057 176.600 0.057 0.000 0.999 192 E CA 0.957 57.385 56.400 0.047 0.000 0.811 192 E CB -0.421 29.304 29.700 0.041 0.000 0.762 192 E HN 0.583 nan 8.360 nan 0.000 0.450 193 A N 1.656 124.515 122.820 0.065 0.000 1.927 193 A HA -0.324 3.995 4.320 -0.001 0.000 0.220 193 A C 2.005 179.643 177.584 0.089 0.000 1.185 193 A CA 2.006 54.090 52.037 0.077 0.000 0.639 193 A CB -0.676 18.376 19.000 0.086 0.000 0.820 193 A HN 0.246 nan 8.150 nan 0.000 0.451 194 E N -0.436 119.823 120.200 0.098 0.000 2.085 194 E HA -0.178 4.171 4.350 -0.001 0.000 0.194 194 E C 1.973 178.624 176.600 0.085 0.000 0.994 194 E CA 1.136 57.602 56.400 0.110 0.000 0.801 194 E CB -0.315 29.463 29.700 0.130 0.000 0.743 194 E HN 0.667 nan 8.360 nan 0.000 0.453 195 L N 0.535 121.799 121.223 0.068 0.000 2.051 195 L HA -0.304 4.036 4.340 -0.001 0.000 0.214 195 L C 2.533 179.429 176.870 0.042 0.000 1.076 195 L CA 1.270 56.140 54.840 0.050 0.000 0.758 195 L CB -0.661 41.422 42.059 0.041 0.000 0.890 195 L HN 0.189 nan 8.230 nan 0.000 0.433 196 A N 0.796 123.644 122.820 0.047 0.000 1.821 196 A HA -0.153 4.166 4.320 -0.001 0.000 0.215 196 A C 1.659 179.262 177.584 0.033 0.000 1.216 196 A CA 1.485 53.544 52.037 0.038 0.000 0.615 196 A CB -0.970 18.057 19.000 0.045 0.000 0.862 196 A HN 0.379 nan 8.150 nan 0.000 0.450 197 L N -0.570 120.687 121.223 0.057 0.000 2.855 197 L HA 0.445 4.784 4.340 -0.001 0.000 0.257 197 L C 0.653 177.549 176.870 0.044 0.000 1.206 197 L CA 0.022 54.890 54.840 0.047 0.000 1.042 197 L CB -2.596 39.547 42.059 0.140 0.000 1.321 197 L HN 0.283 nan 8.230 nan 0.000 0.417 198 A N 0.123 122.965 122.820 0.035 0.000 2.444 198 A HA 0.516 4.836 4.320 -0.001 0.000 0.273 198 A C 1.517 179.106 177.584 0.007 0.000 1.136 198 A CA 0.481 52.540 52.037 0.037 0.000 0.799 198 A CB -0.469 18.552 19.000 0.036 0.000 1.081 198 A HN 1.273 nan 8.150 nan 0.000 0.509 199 G N 1.781 110.590 108.800 0.015 0.000 2.241 199 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.244 199 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.244 199 G C 0.667 175.533 174.900 -0.057 0.000 0.998 199 G CA 0.239 45.334 45.100 -0.010 0.000 0.621 199 G HN 0.836 nan 8.290 nan 0.000 0.519 200 R N 1.347 121.779 120.500 -0.113 0.000 2.570 200 R HA 0.431 4.770 4.340 -0.001 0.000 0.277 200 R C -0.685 175.448 176.300 -0.279 0.000 1.039 200 R CA 0.985 56.887 56.100 -0.330 0.000 1.065 200 R CB 0.186 30.127 30.300 -0.599 0.000 0.964 200 R HN 0.220 nan 8.270 nan 0.000 0.428 201 T N 4.110 118.468 114.554 -0.325 0.000 2.881 201 T HA 0.312 4.662 4.350 -0.001 0.000 0.290 201 T C -0.540 174.090 174.700 -0.117 0.000 1.000 201 T CA -0.567 61.520 62.100 -0.021 0.000 0.978 201 T CB 0.978 69.850 68.868 0.006 0.000 0.997 201 T HN 0.419 nan 8.240 nan 0.000 0.443 202 W N 1.664 122.954 121.300 -0.017 0.000 2.303 202 W HA 0.598 5.257 4.660 -0.002 0.000 0.334 202 W C 0.154 176.664 176.519 -0.015 0.000 1.197 202 W CA -0.997 56.339 57.345 -0.015 0.000 1.262 202 W CB 1.215 30.665 29.460 -0.017 0.000 1.153 202 W HN 0.660 nan 8.180 nan 0.000 0.596 203 A N 4.046 126.967 122.820 0.168 0.000 3.300 203 A HA 0.270 4.589 4.320 -0.001 0.000 0.300 203 A C -1.224 176.409 177.584 0.081 0.000 1.099 203 A CA -0.844 51.250 52.037 0.094 0.000 0.846 203 A CB 0.224 19.247 19.000 0.038 0.000 1.255 203 A HN 0.381 nan 8.150 nan 0.000 0.519 204 P HA 0.093 nan 4.420 nan 0.000 0.220 204 P C 0.801 178.128 177.300 0.045 0.000 1.148 204 P CA 1.699 64.841 63.100 0.070 0.000 0.803 204 P CB 0.144 31.883 31.700 0.065 0.000 0.782 205 G N -0.110 108.715 108.800 0.041 0.000 3.438 205 G HA2 -0.022 3.938 3.960 -0.001 0.000 0.684 205 G HA3 -0.022 3.938 3.960 -0.001 0.000 0.684 205 G C 0.371 175.294 174.900 0.037 0.000 1.192 205 G CA -0.426 44.694 45.100 0.033 0.000 1.013 205 G HN 0.153 nan 8.290 nan 0.000 0.530 206 V N -0.390 119.543 119.914 0.032 0.000 2.453 206 V HA -0.162 3.957 4.120 -0.001 0.000 0.252 206 V C 2.197 178.322 176.094 0.051 0.000 1.068 206 V CA 2.668 64.986 62.300 0.029 0.000 1.070 206 V CB -0.272 31.561 31.823 0.016 0.000 0.664 206 V HN 0.677 nan 8.190 nan 0.000 0.461 207 E N 1.101 121.347 120.200 0.076 0.000 2.107 207 E HA 0.027 4.376 4.350 -0.001 0.000 0.191 207 E C 2.443 179.179 176.600 0.227 0.000 0.982 207 E CA 1.617 58.115 56.400 0.164 0.000 0.809 207 E CB -0.749 29.046 29.700 0.157 0.000 0.756 207 E HN 0.728 nan 8.360 nan 0.000 0.459 208 A N 1.190 124.075 122.820 0.109 0.000 1.902 208 A HA -0.143 4.176 4.320 -0.001 0.000 0.217 208 A C 2.390 180.032 177.584 0.098 0.000 1.181 208 A CA 1.113 53.199 52.037 0.082 0.000 0.623 208 A CB -0.741 18.283 19.000 0.040 0.000 0.818 208 A HN 0.193 nan 8.150 nan 0.000 0.443 209 L N -0.898 120.366 121.223 0.069 0.000 1.994 209 L HA -0.174 4.166 4.340 -0.001 0.000 0.208 209 L C 2.862 179.756 176.870 0.039 0.000 1.071 209 L CA 1.908 56.774 54.840 0.044 0.000 0.745 209 L CB -0.799 41.273 42.059 0.022 0.000 0.892 209 L HN 0.362 nan 8.230 nan 0.000 0.431 210 T N -2.001 112.573 114.554 0.034 0.000 2.720 210 T HA -0.206 4.143 4.350 -0.001 0.000 0.268 210 T C 1.766 176.430 174.700 -0.060 0.000 1.037 210 T CA 1.172 63.252 62.100 -0.033 0.000 1.144 210 T CB -0.315 68.514 68.868 -0.064 0.000 0.864 210 T HN 0.394 nan 8.240 nan 0.000 0.444 211 H N 0.398 119.472 119.070 0.006 0.000 2.428 211 H HA 0.022 4.577 4.556 -0.001 0.000 0.296 211 H C 2.510 177.850 175.328 0.020 0.000 1.062 211 H CA 1.422 57.477 56.048 0.012 0.000 1.350 211 H CB -0.127 29.641 29.762 0.009 0.000 1.403 211 H HN 0.318 nan 8.280 nan 0.000 0.533 212 T N 1.462 116.097 114.554 0.135 0.000 2.737 212 T HA -0.063 4.287 4.350 -0.001 0.000 0.265 212 T C 2.400 177.151 174.700 0.085 0.000 1.038 212 T CA 0.607 62.761 62.100 0.090 0.000 1.144 212 T CB -0.250 68.658 68.868 0.066 0.000 0.866 212 T HN 0.179 nan 8.240 nan 0.000 0.434 213 L N 0.718 121.991 121.223 0.084 0.000 2.083 213 L HA 0.001 4.340 4.340 -0.001 0.000 0.209 213 L C 2.523 179.486 176.870 0.155 0.000 1.083 213 L CA 0.851 55.779 54.840 0.146 0.000 0.752 213 L CB -0.581 41.525 42.059 0.078 0.000 0.899 213 L HN 0.256 nan 8.230 nan 0.000 0.433 214 L N -0.804 120.459 121.223 0.066 0.000 2.046 214 L HA -0.242 4.098 4.340 -0.001 0.000 0.208 214 L C 2.755 179.664 176.870 0.064 0.000 1.077 214 L CA 1.595 56.464 54.840 0.048 0.000 0.747 214 L CB -0.146 41.901 42.059 -0.019 0.000 0.896 214 L HN 0.262 nan 8.230 nan 0.000 0.432 215 S N -0.968 114.770 115.700 0.062 0.000 2.370 215 S HA -0.210 4.259 4.470 -0.001 0.000 0.226 215 S C 1.823 176.446 174.600 0.038 0.000 1.033 215 S CA 2.066 60.297 58.200 0.052 0.000 1.011 215 S CB -0.194 63.042 63.200 0.060 0.000 0.852 215 S HN 0.558 nan 8.310 nan 0.000 0.457 216 T N 1.571 116.153 114.554 0.048 0.000 2.788 216 T HA 0.004 4.354 4.350 -0.001 0.000 0.268 216 T C 1.941 176.618 174.700 -0.039 0.000 1.044 216 T CA 1.285 63.382 62.100 -0.005 0.000 1.139 216 T CB -0.463 68.403 68.868 -0.004 0.000 0.867 216 T HN 0.508 nan 8.240 nan 0.000 0.454 217 A N 0.596 123.438 122.820 0.038 0.000 1.898 217 A HA 0.057 4.377 4.320 -0.001 0.000 0.214 217 A C 2.534 180.124 177.584 0.011 0.000 1.183 217 A CA 0.895 52.952 52.037 0.033 0.000 0.622 217 A CB -0.760 18.325 19.000 0.141 0.000 0.824 217 A HN 0.340 nan 8.150 nan 0.000 0.444 218 V N 1.304 121.230 119.914 0.021 0.000 2.358 218 V HA -0.216 3.903 4.120 -0.001 0.000 0.246 218 V C 2.008 178.102 176.094 -0.000 0.000 1.047 218 V CA 1.948 64.256 62.300 0.013 0.000 1.035 218 V CB -0.855 30.980 31.823 0.019 0.000 0.658 218 V HN 0.553 nan 8.190 nan 0.000 0.452 219 N N 0.651 119.348 118.700 -0.005 0.000 2.459 219 N HA -0.059 4.680 4.740 -0.001 0.000 0.181 219 N C 1.132 176.624 175.510 -0.030 0.000 1.046 219 N CA 0.778 53.821 53.050 -0.013 0.000 0.904 219 N CB -0.181 38.301 38.487 -0.008 0.000 0.964 219 N HN 0.557 nan 8.380 nan 0.000 0.444 220 N N 0.806 119.478 118.700 -0.046 0.000 2.214 220 N HA 0.102 4.842 4.740 -0.001 0.000 0.214 220 N C 1.568 177.044 175.510 -0.058 0.000 1.132 220 N CA -0.054 52.955 53.050 -0.069 0.000 0.856 220 N CB 0.424 38.840 38.487 -0.117 0.000 1.020 220 N HN 0.396 nan 8.380 nan 0.000 0.509 221 M N -1.366 118.215 119.600 -0.032 0.000 2.229 221 M HA 0.082 4.562 4.480 -0.001 0.000 0.264 221 M C 1.351 177.641 176.300 -0.016 0.000 1.063 221 M CA 1.390 56.679 55.300 -0.019 0.000 1.114 221 M CB -0.224 32.374 32.600 -0.003 0.000 1.387 221 M HN -0.099 nan 8.290 nan 0.000 0.420 222 M N 0.873 120.461 119.600 -0.018 0.000 2.618 222 M HA 0.236 4.715 4.480 -0.001 0.000 0.240 222 M C 0.002 176.290 176.300 -0.021 0.000 1.123 222 M CA 0.164 55.456 55.300 -0.014 0.000 1.060 222 M CB -0.890 31.703 32.600 -0.012 0.000 1.535 222 M HN 0.292 nan 8.290 nan 0.000 0.507 223 L N 2.419 123.621 121.223 -0.034 0.000 2.369 223 L HA 0.133 4.472 4.340 -0.001 0.000 0.279 223 L C 0.441 177.292 176.870 -0.032 0.000 1.108 223 L CA 0.278 55.091 54.840 -0.045 0.000 0.852 223 L CB 0.191 42.203 42.059 -0.078 0.000 1.169 223 L HN -0.003 nan 8.230 nan 0.000 0.452 224 R N 3.707 124.195 120.500 -0.019 0.000 2.343 224 R HA 0.039 4.379 4.340 -0.001 0.000 0.326 224 R C 0.871 177.171 176.300 -0.000 0.000 1.055 224 R CA 0.678 56.776 56.100 -0.003 0.000 0.961 224 R CB -0.263 30.039 30.300 0.002 0.000 0.978 224 R HN 0.890 nan 8.270 nan 0.000 0.443 225 D N 1.842 122.252 120.400 0.018 0.000 3.475 225 D HA -0.456 4.183 4.640 -0.001 0.000 0.191 225 D C 1.225 177.526 176.300 0.002 0.000 1.523 225 D CA 3.169 57.199 54.000 0.049 0.000 2.228 225 D CB -0.374 40.466 40.800 0.068 0.000 1.310 225 D HN 0.839 nan 8.370 nan 0.000 0.413 226 R N -1.518 118.942 120.500 -0.065 0.000 1.760 226 R HA -0.346 3.993 4.340 -0.001 0.000 0.091 226 R C 1.520 177.701 176.300 -0.199 0.000 0.933 226 R CA 2.573 58.559 56.100 -0.191 0.000 1.912 226 R CB -2.357 27.740 30.300 -0.338 0.000 0.561 226 R HN 0.547 nan 8.270 nan 0.000 0.695 227 W N 1.372 122.666 121.300 -0.010 0.000 2.421 227 W HA 0.008 4.668 4.660 -0.001 0.000 0.270 227 W C 2.804 179.321 176.519 -0.003 0.000 1.233 227 W CA 1.223 58.564 57.345 -0.007 0.000 1.226 227 W CB -0.148 29.311 29.460 -0.003 0.000 1.121 227 W HN 0.265 nan 8.180 nan 0.000 0.579 228 S N 0.552 116.363 115.700 0.185 0.000 2.338 228 S HA -0.164 4.306 4.470 -0.001 0.000 0.218 228 S C 1.851 176.497 174.600 0.076 0.000 1.032 228 S CA 1.357 59.625 58.200 0.113 0.000 0.999 228 S CB -0.655 62.588 63.200 0.073 0.000 0.905 228 S HN 0.146 nan 8.310 nan 0.000 0.439 229 L N 1.196 122.439 121.223 0.033 0.000 2.013 229 L HA -0.142 4.198 4.340 -0.001 0.000 0.212 229 L C 2.373 179.252 176.870 0.015 0.000 1.073 229 L CA 1.183 56.026 54.840 0.005 0.000 0.753 229 L CB -1.146 40.892 42.059 -0.035 0.000 0.890 229 L HN 0.210 nan 8.230 nan 0.000 0.432 230 V N 0.354 120.275 119.914 0.011 0.000 2.332 230 V HA -0.319 3.800 4.120 -0.001 0.000 0.248 230 V C 2.831 178.988 176.094 0.105 0.000 1.055 230 V CA 1.959 64.285 62.300 0.044 0.000 1.038 230 V CB -0.954 30.892 31.823 0.038 0.000 0.651 230 V HN 0.509 nan 8.190 nan 0.000 0.450 231 A N -0.654 122.248 122.820 0.137 0.000 1.902 231 A HA -0.264 4.055 4.320 -0.001 0.000 0.217 231 A C 2.308 179.932 177.584 0.066 0.000 1.181 231 A CA 1.951 54.053 52.037 0.107 0.000 0.623 231 A CB -0.496 18.568 19.000 0.107 0.000 0.818 231 A HN 0.626 nan 8.150 nan 0.000 0.443 232 E N -0.182 120.052 120.200 0.057 0.000 2.051 232 E HA -0.201 4.148 4.350 -0.001 0.000 0.192 232 E C 2.132 178.754 176.600 0.037 0.000 0.991 232 E CA 1.063 57.487 56.400 0.040 0.000 0.799 232 E CB -0.115 29.604 29.700 0.031 0.000 0.748 232 E HN 0.544 nan 8.360 nan 0.000 0.449 233 R N 0.177 120.699 120.500 0.038 0.000 2.235 233 R HA -0.055 4.285 4.340 -0.001 0.000 0.213 233 R C 2.463 178.797 176.300 0.056 0.000 1.059 233 R CA 0.623 56.747 56.100 0.040 0.000 0.997 233 R CB -0.332 29.987 30.300 0.032 0.000 0.884 233 R HN 0.186 nan 8.270 nan 0.000 0.462 234 R N 1.576 122.107 120.500 0.052 0.000 2.090 234 R HA -0.034 4.306 4.340 -0.001 0.000 0.228 234 R C 2.022 178.334 176.300 0.019 0.000 1.110 234 R CA 0.984 57.106 56.100 0.037 0.000 0.973 234 R CB 0.076 30.397 30.300 0.035 0.000 0.869 234 R HN 0.126 nan 8.270 nan 0.000 0.440 235 R N 0.329 120.846 120.500 0.028 0.000 2.066 235 R HA -0.118 4.222 4.340 -0.001 0.000 0.232 235 R C 2.475 178.803 176.300 0.047 0.000 1.131 235 R CA 1.848 57.965 56.100 0.029 0.000 0.955 235 R CB -0.348 29.973 30.300 0.034 0.000 0.851 235 R HN 0.390 nan 8.270 nan 0.000 0.432 236 Q N 0.391 120.218 119.800 0.044 0.000 2.077 236 Q HA -0.177 4.162 4.340 -0.001 0.000 0.206 236 Q C 2.140 178.167 176.000 0.045 0.000 0.989 236 Q CA 1.899 57.724 55.803 0.037 0.000 0.853 236 Q CB -0.271 28.479 28.738 0.020 0.000 0.907 236 Q HN 0.381 nan 8.270 nan 0.000 0.418 237 A N 0.112 122.981 122.820 0.082 0.000 2.121 237 A HA 0.122 4.441 4.320 -0.001 0.000 0.218 237 A C 1.616 179.321 177.584 0.201 0.000 1.154 237 A CA 1.038 53.190 52.037 0.192 0.000 0.679 237 A CB -0.601 18.620 19.000 0.369 0.000 0.795 237 A HN 0.551 nan 8.150 nan 0.000 0.458 238 G N -1.072 107.758 108.800 0.050 0.000 2.160 238 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.244 238 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.244 238 G C 0.017 174.747 174.900 -0.283 0.000 1.022 238 G CA 0.197 45.190 45.100 -0.178 0.000 0.741 238 G HN 0.496 nan 8.290 nan 0.000 0.508 239 I N 0.987 121.414 120.570 -0.239 0.000 2.416 239 I HA 0.526 4.695 4.170 -0.001 0.000 0.288 239 I C 0.697 176.672 176.117 -0.237 0.000 1.051 239 I CA 0.477 61.539 61.300 -0.398 0.000 1.375 239 I CB 1.310 39.047 38.000 -0.438 0.000 1.407 239 I HN 0.424 nan 8.210 nan 0.000 0.516 240 A N 4.650 127.336 122.820 -0.223 0.000 2.549 240 A HA 0.946 5.266 4.320 -0.001 0.000 0.297 240 A C -0.283 177.244 177.584 -0.095 0.000 1.061 240 A CA 0.031 51.992 52.037 -0.127 0.000 0.690 240 A CB 1.803 20.736 19.000 -0.111 0.000 1.287 240 A HN 1.005 nan 8.150 nan 0.000 0.402 241 G N -0.331 108.441 108.800 -0.046 0.000 2.357 241 G HA2 0.354 4.313 3.960 -0.001 0.000 0.289 241 G HA3 0.354 4.313 3.960 -0.001 0.000 0.289 241 G C -1.183 173.747 174.900 0.051 0.000 1.302 241 G CA -0.554 44.541 45.100 -0.010 0.000 0.936 241 G HN 1.422 nan 8.290 nan 0.000 0.513 242 H N 1.450 120.472 119.070 -0.080 0.000 2.799 242 H HA 0.528 5.083 4.556 -0.001 0.000 0.225 242 H C 1.352 176.587 175.328 -0.155 0.000 1.904 242 H CA 0.573 56.557 56.048 -0.106 0.000 1.344 242 H CB -0.700 28.997 29.762 -0.108 0.000 1.744 242 H HN 0.747 nan 8.280 nan 0.000 0.542 243 T N -1.673 112.825 114.554 -0.094 0.000 2.904 243 T HA 0.025 4.375 4.350 -0.001 0.000 0.290 243 T C 1.178 175.791 174.700 -0.145 0.000 1.018 243 T CA -0.504 61.540 62.100 -0.094 0.000 1.075 243 T CB 0.599 69.467 68.868 0.001 0.000 0.986 243 T HN 0.360 nan 8.240 nan 0.000 0.523 244 Y N 0.254 120.552 120.300 -0.004 0.000 2.516 244 Y HA 0.204 4.754 4.550 -0.001 0.000 0.291 244 Y C 1.329 177.220 175.900 -0.015 0.000 1.131 244 Y CA -0.369 57.743 58.100 0.020 0.000 1.281 244 Y CB -0.211 38.287 38.460 0.064 0.000 1.013 244 Y HN 0.440 nan 8.280 nan 0.000 0.554 245 L N 1.858 123.180 121.223 0.166 0.000 2.597 245 L HA -0.011 4.328 4.340 -0.001 0.000 0.271 245 L C 0.525 177.422 176.870 0.046 0.000 1.157 245 L CA 0.075 54.992 54.840 0.129 0.000 0.928 245 L CB 0.419 42.573 42.059 0.157 0.000 1.216 245 L HN 0.088 nan 8.230 nan 0.000 0.481 246 Q N 3.968 123.737 119.800 -0.052 0.000 2.380 246 Q HA 0.534 4.874 4.340 -0.001 0.000 0.254 246 Q C -0.302 175.514 176.000 -0.307 0.000 0.927 246 Q CA 0.531 56.207 55.803 -0.212 0.000 0.950 246 Q CB -0.080 28.452 28.738 -0.344 0.000 1.206 246 Q HN 0.779 nan 8.270 nan 0.000 0.414 247 A N 0.000 122.788 122.820 -0.053 0.000 2.254 247 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 247 A CA 0.000 52.072 52.037 0.058 0.000 0.836 247 A CB 0.000 19.226 19.000 0.376 0.000 0.831 247 A HN 0.000 nan 8.150 nan 0.000 0.486