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 1ck3_1_A DATA FIRST_RESID 26 DATA SEQUENCE HPETLVKVKD AEDQLGARVG YIELDLNSGK ILESFRPEER FPMMSTFKVL DATA SEQUENCE LcGAVLSRID AGQEQLGRRI HYSQNDLVEY SPVTEKHLTD GMTVRELcSA DATA SEQUENCE AITMSDNTAA NLLLTTIGGP KELTAFLHNM GDHVTRLDRW EPELNEAIPN DATA SEQUENCE DERDTTMPVA MATTLRKLLT GELLTLASRQ QLIDWMEADK VAGPLLRSAL DATA SEQUENCE PAGWFIADKS GAGXERGSRG IIAALGPXDG KPSRIVVIYT TGSQATMDER DATA SEQUENCE DRQIAEIGAS LIKHW 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 26 H HA 0.000 nan 4.556 nan 0.000 0.296 26 H C 0.000 175.277 175.328 -0.085 0.000 0.993 26 H CA 0.000 56.023 56.048 -0.042 0.000 1.023 26 H CB 0.000 29.727 29.762 -0.058 0.000 1.292 27 P HA -0.126 nan 4.420 nan 0.000 0.218 27 P C 1.240 178.520 177.300 -0.033 0.000 1.148 27 P CA 1.010 64.041 63.100 -0.116 0.000 0.822 27 P CB 0.471 32.056 31.700 -0.192 0.000 0.784 28 E N -0.909 119.337 120.200 0.077 0.000 2.160 28 E HA -0.122 4.242 4.350 0.024 0.000 0.195 28 E C 1.841 178.390 176.600 -0.086 0.000 0.991 28 E CA 1.382 57.734 56.400 -0.079 0.000 0.810 28 E CB -1.091 28.344 29.700 -0.442 0.000 0.742 28 E HN 0.289 nan 8.360 nan 0.000 0.466 29 T N 1.601 116.119 114.554 -0.060 0.000 2.867 29 T HA -0.037 4.327 4.350 0.024 0.000 0.268 29 T C 2.038 176.578 174.700 -0.266 0.000 1.057 29 T CA 0.492 62.524 62.100 -0.113 0.000 1.136 29 T CB -0.072 68.761 68.868 -0.058 0.000 0.874 29 T HN 0.110 nan 8.240 nan 0.000 0.466 30 L N 0.643 121.742 121.223 -0.206 0.000 2.141 30 L HA -0.044 4.310 4.340 0.024 0.000 0.209 30 L C 2.556 179.259 176.870 -0.278 0.000 1.094 30 L CA 0.660 55.343 54.840 -0.262 0.000 0.763 30 L CB -0.557 41.458 42.059 -0.073 0.000 0.908 30 L HN 0.160 nan 8.230 nan 0.000 0.437 31 V N 0.139 119.952 119.914 -0.168 0.000 2.343 31 V HA -0.270 3.864 4.120 0.024 0.000 0.247 31 V C 2.556 178.552 176.094 -0.162 0.000 1.051 31 V CA 1.805 64.028 62.300 -0.129 0.000 1.036 31 V CB -0.387 31.393 31.823 -0.072 0.000 0.654 31 V HN 0.369 nan 8.190 nan 0.000 0.451 32 K N 0.395 120.687 120.400 -0.179 0.000 2.097 32 K HA -0.081 4.253 4.320 0.024 0.000 0.205 32 K C 1.819 178.271 176.600 -0.246 0.000 1.050 32 K CA 1.525 57.709 56.287 -0.172 0.000 0.938 32 K CB -0.615 31.800 32.500 -0.141 0.000 0.718 32 K HN 0.279 nan 8.250 nan 0.000 0.442 33 V N 1.552 121.228 119.914 -0.397 0.000 2.343 33 V HA -0.186 3.948 4.120 0.024 0.000 0.247 33 V C 2.518 178.318 176.094 -0.491 0.000 1.051 33 V CA 1.754 63.747 62.300 -0.511 0.000 1.036 33 V CB -0.513 30.822 31.823 -0.814 0.000 0.654 33 V HN 0.346 nan 8.190 nan 0.000 0.451 34 K N 0.344 120.445 120.400 -0.499 0.000 2.057 34 K HA -0.220 4.115 4.320 0.024 0.000 0.206 34 K C 1.926 178.454 176.600 -0.120 0.000 1.050 34 K CA 1.965 58.091 56.287 -0.267 0.000 0.935 34 K CB -0.474 31.940 32.500 -0.144 0.000 0.715 34 K HN 0.525 nan 8.250 nan 0.000 0.439 35 D N 0.164 120.489 120.400 -0.125 0.000 2.144 35 D HA -0.090 4.565 4.640 0.024 0.000 0.199 35 D C 1.648 177.911 176.300 -0.061 0.000 0.984 35 D CA 1.503 55.460 54.000 -0.072 0.000 0.834 35 D CB 0.018 40.775 40.800 -0.071 0.000 0.955 35 D HN 0.237 nan 8.370 nan 0.000 0.465 36 A N 0.613 123.379 122.820 -0.089 0.000 1.883 36 A HA -0.207 4.127 4.320 0.024 0.000 0.217 36 A C 2.122 179.694 177.584 -0.020 0.000 1.186 36 A CA 1.697 53.698 52.037 -0.060 0.000 0.624 36 A CB -0.695 18.255 19.000 -0.084 0.000 0.822 36 A HN 0.336 nan 8.150 nan 0.000 0.444 37 E N -0.261 119.931 120.200 -0.012 0.000 2.118 37 E HA -0.206 4.159 4.350 0.024 0.000 0.195 37 E C 1.433 178.059 176.600 0.045 0.000 0.992 37 E CA 1.255 57.685 56.400 0.051 0.000 0.804 37 E CB -0.250 29.515 29.700 0.109 0.000 0.741 37 E HN 0.565 nan 8.360 nan 0.000 0.458 38 D N 0.516 120.930 120.400 0.023 0.000 2.097 38 D HA -0.132 4.523 4.640 0.024 0.000 0.197 38 D C 2.108 178.417 176.300 0.016 0.000 0.984 38 D CA 0.858 54.871 54.000 0.021 0.000 0.826 38 D CB -0.189 40.617 40.800 0.010 0.000 0.973 38 D HN 0.077 nan 8.370 nan 0.000 0.460 39 Q N 0.187 119.990 119.800 0.006 0.000 2.050 39 Q HA -0.038 4.316 4.340 0.024 0.000 0.202 39 Q C 2.534 178.542 176.000 0.013 0.000 0.980 39 Q CA 0.742 56.548 55.803 0.004 0.000 0.840 39 Q CB -0.388 28.347 28.738 -0.006 0.000 0.898 39 Q HN 0.381 nan 8.270 nan 0.000 0.424 40 L N -0.651 120.584 121.223 0.020 0.000 2.418 40 L HA 0.118 4.473 4.340 0.024 0.000 0.218 40 L C 0.977 177.871 176.870 0.040 0.000 1.125 40 L CA 0.411 55.269 54.840 0.030 0.000 0.835 40 L CB -0.452 41.630 42.059 0.037 0.000 0.953 40 L HN 0.326 nan 8.230 nan 0.000 0.454 41 G N 1.034 109.859 108.800 0.042 0.000 2.350 41 G HA2 -0.060 3.914 3.960 0.024 0.000 0.298 41 G HA3 -0.060 3.914 3.960 0.024 0.000 0.298 41 G C 0.024 174.961 174.900 0.061 0.000 1.037 41 G CA 0.342 45.470 45.100 0.046 0.000 1.074 41 G HN 0.668 nan 8.290 nan 0.000 0.511 42 A N -0.645 122.224 122.820 0.082 0.000 2.540 42 A HA 0.857 5.192 4.320 0.024 0.000 0.291 42 A C -0.009 177.670 177.584 0.159 0.000 1.083 42 A CA -0.652 51.451 52.037 0.110 0.000 0.650 42 A CB 0.817 19.884 19.000 0.111 0.000 1.292 42 A HN 0.620 nan 8.150 nan 0.000 0.435 43 R N -0.414 120.217 120.500 0.217 0.000 2.539 43 R HA 0.554 4.908 4.340 0.024 0.000 0.275 43 R C -1.198 175.337 176.300 0.393 0.000 1.077 43 R CA -0.276 56.024 56.100 0.333 0.000 1.097 43 R CB 1.139 31.659 30.300 0.367 0.000 1.018 43 R HN 0.383 nan 8.270 nan 0.000 0.483 44 V N 1.710 121.854 119.914 0.382 0.000 2.524 44 V HA 0.339 4.473 4.120 0.024 0.000 0.297 44 V C 0.146 176.383 176.094 0.238 0.000 1.035 44 V CA -0.857 61.559 62.300 0.193 0.000 0.867 44 V CB 1.912 33.798 31.823 0.105 0.000 1.004 44 V HN 0.967 nan 8.190 nan 0.000 0.426 45 G N 3.264 111.919 108.800 -0.242 0.000 2.338 45 G HA2 0.550 4.525 3.960 0.024 0.000 0.298 45 G HA3 0.550 4.525 3.960 0.024 0.000 0.298 45 G C -1.482 173.471 174.900 0.088 0.000 1.140 45 G CA -0.246 44.797 45.100 -0.094 0.000 0.860 45 G HN 0.631 nan 8.290 nan 0.000 0.470 46 Y N 2.682 123.054 120.300 0.120 0.000 2.492 46 Y HA 0.711 5.275 4.550 0.022 0.000 0.346 46 Y C -1.224 174.737 175.900 0.101 0.000 0.997 46 Y CA -1.448 56.696 58.100 0.074 0.000 1.025 46 Y CB 2.012 40.511 38.460 0.064 0.000 1.263 46 Y HN 0.465 nan 8.280 nan 0.000 0.454 47 I N 5.347 125.541 120.570 -0.628 0.000 2.710 47 I HA 0.265 4.449 4.170 0.024 0.000 0.290 47 I C -1.816 173.954 176.117 -0.579 0.000 1.318 47 I CA -0.316 60.747 61.300 -0.395 0.000 1.045 47 I CB 2.186 40.112 38.000 -0.123 0.000 1.307 47 I HN 0.889 nan 8.210 nan 0.000 0.424 48 E N 7.191 127.186 120.200 -0.340 0.000 2.155 48 E HA 0.470 4.835 4.350 0.024 0.000 0.264 48 E C -1.957 174.581 176.600 -0.103 0.000 0.886 48 E CA -0.666 55.612 56.400 -0.203 0.000 0.752 48 E CB 2.070 31.741 29.700 -0.048 0.000 1.133 48 E HN 0.491 nan 8.360 nan 0.000 0.414 49 L N 4.058 125.228 121.223 -0.087 0.000 2.346 49 L HA 0.399 4.753 4.340 0.024 0.000 0.274 49 L C -0.911 175.926 176.870 -0.056 0.000 1.007 49 L CA -0.502 54.302 54.840 -0.059 0.000 0.818 49 L CB 1.870 43.904 42.059 -0.042 0.000 1.284 49 L HN 0.465 nan 8.230 nan 0.000 0.424 50 D N 2.784 123.149 120.400 -0.058 0.000 2.336 50 D HA 0.101 4.755 4.640 0.024 0.000 0.249 50 D C 1.007 177.287 176.300 -0.032 0.000 1.213 50 D CA -0.127 53.838 54.000 -0.059 0.000 0.870 50 D CB 0.920 41.681 40.800 -0.064 0.000 1.076 50 D HN 0.572 nan 8.370 nan 0.000 0.483 51 L N 5.052 126.266 121.223 -0.015 0.000 2.081 51 L HA -0.157 4.197 4.340 0.024 0.000 0.212 51 L C 1.659 178.519 176.870 -0.016 0.000 1.080 51 L CA 1.762 56.599 54.840 -0.005 0.000 0.754 51 L CB -0.805 41.260 42.059 0.009 0.000 0.893 51 L HN 0.641 nan 8.230 nan 0.000 0.433 52 N N -1.029 117.658 118.700 -0.022 0.000 2.054 52 N HA -0.194 4.561 4.740 0.024 0.000 0.193 52 N C 1.815 177.309 175.510 -0.025 0.000 1.066 52 N CA 2.025 55.059 53.050 -0.026 0.000 0.853 52 N CB -0.166 38.305 38.487 -0.027 0.000 1.048 52 N HN 0.519 nan 8.380 nan 0.000 0.431 53 S N -0.983 114.700 115.700 -0.027 0.000 2.453 53 S HA 0.139 4.624 4.470 0.024 0.000 0.231 53 S C 1.514 176.098 174.600 -0.026 0.000 1.005 53 S CA 1.084 59.268 58.200 -0.026 0.000 0.949 53 S CB -0.190 62.993 63.200 -0.028 0.000 0.774 53 S HN 0.737 nan 8.310 nan 0.000 0.510 54 G N 0.281 109.064 108.800 -0.027 0.000 2.143 54 G HA2 -0.104 3.871 3.960 0.024 0.000 0.249 54 G HA3 -0.104 3.871 3.960 0.024 0.000 0.249 54 G C 0.134 175.018 174.900 -0.028 0.000 0.981 54 G CA 0.324 45.408 45.100 -0.026 0.000 0.665 54 G HN 1.102 nan 8.290 nan 0.000 0.528 55 K N 0.501 120.882 120.400 -0.031 0.000 2.298 55 K HA 0.728 5.062 4.320 0.024 0.000 0.280 55 K C 0.574 177.155 176.600 -0.032 0.000 1.032 55 K CA -0.024 56.245 56.287 -0.030 0.000 0.958 55 K CB 0.377 32.858 32.500 -0.031 0.000 0.978 55 K HN 0.687 nan 8.250 nan 0.000 0.472 56 I N 4.198 124.754 120.570 -0.024 0.000 2.421 56 I HA 0.019 4.204 4.170 0.024 0.000 0.291 56 I C 1.274 177.381 176.117 -0.017 0.000 1.089 56 I CA -0.069 61.219 61.300 -0.020 0.000 1.354 56 I CB 0.440 38.436 38.000 -0.007 0.000 1.413 56 I HN 0.675 nan 8.210 nan 0.000 0.513 57 L N 4.518 125.726 121.223 -0.024 0.000 2.095 57 L HA 0.091 4.445 4.340 0.024 0.000 0.204 57 L C 0.718 177.602 176.870 0.024 0.000 1.080 57 L CA 1.054 55.883 54.840 -0.020 0.000 0.759 57 L CB -0.156 41.870 42.059 -0.055 0.000 0.914 57 L HN 0.594 nan 8.230 nan 0.000 0.439 58 E N -0.871 119.367 120.200 0.063 0.000 2.392 58 E HA 0.451 4.816 4.350 0.024 0.000 0.279 58 E C -1.326 175.386 176.600 0.186 0.000 0.964 58 E CA -0.442 56.045 56.400 0.146 0.000 0.777 58 E CB 2.064 31.908 29.700 0.241 0.000 1.249 58 E HN 0.059 nan 8.360 nan 0.000 0.449 59 S N 1.364 117.213 115.700 0.247 0.000 2.565 59 S HA 0.796 5.281 4.470 0.024 0.000 0.269 59 S C -1.637 173.196 174.600 0.387 0.000 1.153 59 S CA -0.845 57.521 58.200 0.275 0.000 0.835 59 S CB 0.930 64.214 63.200 0.140 0.000 1.122 59 S HN 0.416 nan 8.310 nan 0.000 0.462 60 F N 1.948 122.020 119.950 0.203 0.000 2.630 60 F HA 0.566 5.106 4.527 0.022 0.000 0.325 60 F C 0.201 176.109 175.800 0.179 0.000 1.184 60 F CA -0.413 57.687 58.000 0.166 0.000 1.011 60 F CB 1.614 40.712 39.000 0.163 0.000 1.268 60 F HN 0.921 nan 8.300 nan 0.000 0.480 61 R N 3.794 124.226 120.500 -0.113 0.000 3.322 61 R HA -0.162 4.193 4.340 0.024 0.000 0.253 61 R C -2.154 174.260 176.300 0.189 0.000 0.987 61 R CA 0.652 56.777 56.100 0.041 0.000 0.666 61 R CB -1.268 29.155 30.300 0.205 0.000 1.072 61 R HN 0.475 nan 8.270 nan 0.000 0.447 62 P HA -0.164 nan 4.420 nan 0.000 0.220 62 P C 0.241 177.613 177.300 0.121 0.000 1.148 62 P CA 1.298 64.477 63.100 0.132 0.000 0.803 62 P CB 0.258 32.009 31.700 0.085 0.000 0.782 63 E N -0.340 119.911 120.200 0.085 0.000 2.569 63 E HA 0.160 4.525 4.350 0.024 0.000 0.205 63 E C 0.020 176.645 176.600 0.040 0.000 1.006 63 E CA -0.153 56.282 56.400 0.058 0.000 0.985 63 E CB 0.390 30.105 29.700 0.025 0.000 1.060 63 E HN 0.437 nan 8.360 nan 0.000 0.460 64 E N 1.129 121.373 120.200 0.074 0.000 2.214 64 E HA 0.329 4.694 4.350 0.024 0.000 0.274 64 E C -0.260 176.292 176.600 -0.080 0.000 0.977 64 E CA -0.611 55.763 56.400 -0.042 0.000 0.827 64 E CB 1.593 31.237 29.700 -0.094 0.000 1.130 64 E HN -0.029 nan 8.360 nan 0.000 0.394 65 R N 1.659 122.026 120.500 -0.220 0.000 2.441 65 R HA 0.393 4.747 4.340 0.024 0.000 0.284 65 R C -0.835 175.191 176.300 -0.456 0.000 1.070 65 R CA 0.058 56.038 56.100 -0.201 0.000 1.047 65 R CB 0.521 30.736 30.300 -0.141 0.000 1.016 65 R HN 0.318 nan 8.270 nan 0.000 0.477 66 F N 2.137 122.002 119.950 -0.143 0.000 2.588 66 F HA 0.349 4.891 4.527 0.024 0.000 0.310 66 F C -2.095 173.529 175.800 -0.292 0.000 1.082 66 F CA -2.731 55.152 58.000 -0.195 0.000 0.929 66 F CB 2.115 40.964 39.000 -0.252 0.000 1.254 66 F HN 0.299 nan 8.300 nan 0.000 0.455 67 P HA 0.194 nan 4.420 nan 0.000 0.267 67 P C 0.544 177.774 177.300 -0.117 0.000 1.209 67 P CA 0.223 63.300 63.100 -0.039 0.000 0.763 67 P CB 0.575 32.295 31.700 0.035 0.000 0.816 68 M N 2.426 121.972 119.600 -0.090 0.000 2.099 68 M HA -0.124 4.370 4.480 0.024 0.000 0.262 68 M C 1.024 177.448 176.300 0.206 0.000 1.067 68 M CA 1.723 57.031 55.300 0.014 0.000 1.124 68 M CB -0.419 32.242 32.600 0.102 0.000 1.353 68 M HN 0.453 nan 8.290 nan 0.000 0.410 69 M N -1.890 117.815 119.600 0.175 0.000 7.319 69 M HA -0.339 4.155 4.480 0.024 0.000 0.245 69 M C 1.073 177.579 176.300 0.344 0.000 0.480 69 M CA 1.093 56.522 55.300 0.215 0.000 1.311 69 M CB -1.362 31.348 32.600 0.183 0.000 0.421 69 M HN 0.037 nan 8.290 nan 0.000 0.532 70 S N -0.093 115.752 115.700 0.241 0.000 2.507 70 S HA -0.084 4.401 4.470 0.024 0.000 0.235 70 S C 1.569 176.202 174.600 0.054 0.000 0.988 70 S CA 1.583 59.874 58.200 0.151 0.000 0.944 70 S CB -0.677 62.568 63.200 0.075 0.000 0.762 70 S HN 0.787 nan 8.310 nan 0.000 0.526 71 T N 0.485 115.136 114.554 0.162 0.000 2.929 71 T HA -0.140 4.224 4.350 0.024 0.000 0.271 71 T C 1.546 176.316 174.700 0.118 0.000 1.085 71 T CA 1.017 63.199 62.100 0.137 0.000 1.125 71 T CB -0.815 68.203 68.868 0.249 0.000 0.874 71 T HN 0.580 nan 8.240 nan 0.000 0.494 72 F N 1.822 121.820 119.950 0.080 0.000 2.365 72 F HA 0.289 4.830 4.527 0.024 0.000 0.300 72 F C 1.909 177.722 175.800 0.021 0.000 1.090 72 F CA 0.202 58.231 58.000 0.049 0.000 1.408 72 F CB -0.471 38.540 39.000 0.019 0.000 1.060 72 F HN 0.025 nan 8.300 nan 0.000 0.534 73 K N 0.794 120.618 120.400 -0.960 0.000 2.211 73 K HA -0.083 4.251 4.320 0.024 0.000 0.204 73 K C 2.006 178.400 176.600 -0.344 0.000 1.047 73 K CA 1.274 57.059 56.287 -0.837 0.000 0.935 73 K CB -0.311 31.804 32.500 -0.641 0.000 0.728 73 K HN 0.303 nan 8.250 nan 0.000 0.452 74 V N 1.476 121.289 119.914 -0.168 0.000 2.453 74 V HA -0.190 3.944 4.120 0.024 0.000 0.247 74 V C 2.033 178.135 176.094 0.013 0.000 1.048 74 V CA 1.439 63.720 62.300 -0.032 0.000 1.049 74 V CB -0.327 31.515 31.823 0.031 0.000 0.672 74 V HN 0.273 nan 8.190 nan 0.000 0.457 75 L N -0.718 120.528 121.223 0.038 0.000 2.109 75 L HA -0.131 4.223 4.340 0.024 0.000 0.207 75 L C 2.462 179.348 176.870 0.026 0.000 1.086 75 L CA 0.980 55.886 54.840 0.110 0.000 0.760 75 L CB -0.694 41.482 42.059 0.195 0.000 0.910 75 L HN 0.341 nan 8.230 nan 0.000 0.437 76 L N 0.106 121.313 121.223 -0.026 0.000 1.989 76 L HA -0.221 4.134 4.340 0.024 0.000 0.211 76 L C 2.408 179.199 176.870 -0.132 0.000 1.071 76 L CA 1.914 56.710 54.840 -0.073 0.000 0.749 76 L CB -0.744 41.239 42.059 -0.127 0.000 0.890 76 L HN 0.237 nan 8.230 nan 0.000 0.431 77 c N 0.273 118.801 118.600 -0.120 0.000 2.456 77 c HA 0.093 4.678 4.570 0.024 0.000 0.279 77 c C 2.684 176.780 174.090 0.010 0.000 1.427 77 c CA 0.298 56.586 56.329 -0.068 0.000 1.778 77 c CB -1.941 40.517 42.510 -0.088 0.000 1.842 77 c HN 0.781 nan 8.230 nan 0.000 0.531 78 G N 0.527 109.321 108.800 -0.011 0.000 2.394 78 G HA2 0.020 3.995 3.960 0.024 0.000 0.215 78 G HA3 0.020 3.995 3.960 0.024 0.000 0.215 78 G C 1.838 176.634 174.900 -0.174 0.000 1.165 78 G CA 0.915 46.033 45.100 0.031 0.000 0.784 78 G HN 0.569 nan 8.290 nan 0.000 0.535 79 A N 0.093 122.597 122.820 -0.527 0.000 1.929 79 A HA 0.194 4.529 4.320 0.024 0.000 0.216 79 A C 2.557 179.901 177.584 -0.400 0.000 1.176 79 A CA 1.500 52.941 52.037 -0.994 0.000 0.628 79 A CB -0.457 17.905 19.000 -1.064 0.000 0.816 79 A HN 0.212 nan 8.150 nan 0.000 0.444 80 V N 0.185 119.971 119.914 -0.213 0.000 2.343 80 V HA -0.245 3.889 4.120 0.024 0.000 0.247 80 V C 2.530 178.610 176.094 -0.022 0.000 1.051 80 V CA 1.932 64.177 62.300 -0.092 0.000 1.036 80 V CB -0.731 31.055 31.823 -0.060 0.000 0.654 80 V HN 0.568 nan 8.190 nan 0.000 0.451 81 L N -0.139 121.096 121.223 0.020 0.000 2.141 81 L HA -0.141 4.214 4.340 0.024 0.000 0.209 81 L C 2.674 179.572 176.870 0.048 0.000 1.094 81 L CA 1.625 56.506 54.840 0.068 0.000 0.763 81 L CB -0.569 41.556 42.059 0.109 0.000 0.908 81 L HN 0.385 nan 8.230 nan 0.000 0.437 82 S N 0.011 115.729 115.700 0.031 0.000 2.382 82 S HA -0.157 4.328 4.470 0.024 0.000 0.228 82 S C 2.112 176.751 174.600 0.064 0.000 1.027 82 S CA 1.170 59.423 58.200 0.090 0.000 0.991 82 S CB -0.045 63.270 63.200 0.192 0.000 0.823 82 S HN 0.363 nan 8.310 nan 0.000 0.469 83 R N 0.170 120.683 120.500 0.021 0.000 2.153 83 R HA 0.150 4.505 4.340 0.024 0.000 0.218 83 R C 2.076 178.395 176.300 0.031 0.000 1.072 83 R CA 0.991 57.106 56.100 0.025 0.000 0.990 83 R CB -0.183 30.118 30.300 0.001 0.000 0.889 83 R HN 0.407 nan 8.270 nan 0.000 0.452 84 I N 1.296 121.886 120.570 0.033 0.000 2.252 84 I HA -0.221 3.964 4.170 0.024 0.000 0.245 84 I C 1.350 177.488 176.117 0.035 0.000 1.102 84 I CA 1.494 62.816 61.300 0.037 0.000 1.385 84 I CB -0.846 37.183 38.000 0.048 0.000 1.064 84 I HN 0.106 nan 8.210 nan 0.000 0.414 85 D N 1.299 121.723 120.400 0.039 0.000 2.144 85 D HA -0.090 4.565 4.640 0.024 0.000 0.199 85 D C 2.135 178.457 176.300 0.037 0.000 0.984 85 D CA 1.408 55.431 54.000 0.037 0.000 0.834 85 D CB -0.004 40.824 40.800 0.046 0.000 0.955 85 D HN 0.291 nan 8.370 nan 0.000 0.465 86 A N -0.322 122.523 122.820 0.043 0.000 2.206 86 A HA 0.330 4.665 4.320 0.024 0.000 0.211 86 A C 1.867 179.471 177.584 0.033 0.000 1.158 86 A CA 1.345 53.406 52.037 0.041 0.000 0.761 86 A CB -0.280 18.750 19.000 0.050 0.000 0.801 86 A HN 0.280 nan 8.150 nan 0.000 0.473 87 G N -1.275 107.543 108.800 0.030 0.000 2.179 87 G HA2 -0.328 3.646 3.960 0.024 0.000 0.260 87 G HA3 -0.328 3.646 3.960 0.024 0.000 0.260 87 G C 0.698 175.614 174.900 0.027 0.000 0.977 87 G CA 0.629 45.745 45.100 0.026 0.000 0.641 87 G HN 0.581 nan 8.290 nan 0.000 0.533 88 Q N -0.539 119.279 119.800 0.029 0.000 2.432 88 Q HA 0.300 4.655 4.340 0.024 0.000 0.205 88 Q C 0.826 176.842 176.000 0.026 0.000 0.945 88 Q CA 1.180 56.999 55.803 0.028 0.000 0.924 88 Q CB 0.430 29.186 28.738 0.030 0.000 1.016 88 Q HN 0.569 nan 8.270 nan 0.000 0.503 89 E N -0.041 120.174 120.200 0.026 0.000 2.413 89 E HA 0.273 4.637 4.350 0.024 0.000 0.277 89 E C -1.749 174.868 176.600 0.029 0.000 0.958 89 E CA -0.539 55.876 56.400 0.026 0.000 0.779 89 E CB 1.474 31.187 29.700 0.021 0.000 1.278 89 E HN -0.168 nan 8.360 nan 0.000 0.456 90 Q N 1.878 121.696 119.800 0.030 0.000 2.375 90 Q HA 0.459 4.814 4.340 0.024 0.000 0.271 90 Q C 0.277 176.300 176.000 0.039 0.000 1.074 90 Q CA -0.411 55.411 55.803 0.032 0.000 0.808 90 Q CB 1.946 30.701 28.738 0.028 0.000 1.327 90 Q HN 0.633 nan 8.270 nan 0.000 0.441 91 L N 0.319 121.571 121.223 0.049 0.000 2.141 91 L HA -0.019 4.335 4.340 0.024 0.000 0.209 91 L C 1.528 178.428 176.870 0.051 0.000 1.094 91 L CA 1.461 56.343 54.840 0.069 0.000 0.763 91 L CB -0.033 42.077 42.059 0.085 0.000 0.908 91 L HN 0.910 nan 8.230 nan 0.000 0.437 92 G N -0.805 108.017 108.800 0.036 0.000 3.042 92 G HA2 -0.033 3.941 3.960 0.024 0.000 0.212 92 G HA3 -0.033 3.941 3.960 0.024 0.000 0.212 92 G C 0.736 175.646 174.900 0.017 0.000 1.166 92 G CA -0.470 44.645 45.100 0.025 0.000 0.767 92 G HN 0.127 nan 8.290 nan 0.000 0.546 93 R N 0.798 121.309 120.500 0.020 0.000 2.421 93 R HA 0.212 4.566 4.340 0.024 0.000 0.305 93 R C 0.174 176.479 176.300 0.007 0.000 1.039 93 R CA -0.596 55.516 56.100 0.020 0.000 1.003 93 R CB 0.290 30.605 30.300 0.025 0.000 0.959 93 R HN 0.063 nan 8.270 nan 0.000 0.427 94 R N 4.821 125.324 120.500 0.006 0.000 2.347 94 R HA 0.201 4.556 4.340 0.024 0.000 0.304 94 R C -0.741 175.547 176.300 -0.020 0.000 1.072 94 R CA 0.135 56.215 56.100 -0.033 0.000 0.980 94 R CB 0.472 30.753 30.300 -0.031 0.000 0.986 94 R HN 0.580 nan 8.270 nan 0.000 0.448 95 I N 4.725 125.264 120.570 -0.052 0.000 2.389 95 I HA 0.244 4.428 4.170 0.024 0.000 0.288 95 I C -0.384 175.742 176.117 0.015 0.000 0.999 95 I CA -0.877 60.440 61.300 0.028 0.000 1.129 95 I CB 1.542 39.575 38.000 0.055 0.000 1.288 95 I HN 0.696 nan 8.210 nan 0.000 0.444 96 H N 5.469 124.616 119.070 0.127 0.000 2.463 96 H HA 0.553 5.123 4.556 0.025 0.000 0.332 96 H C -1.066 174.356 175.328 0.156 0.000 1.127 96 H CA -0.066 56.023 56.048 0.068 0.000 1.238 96 H CB 1.325 31.079 29.762 -0.013 0.000 1.478 96 H HN 0.446 nan 8.280 nan 0.000 0.499 97 Y N -0.929 119.448 120.300 0.129 0.000 2.644 97 Y HA 0.671 5.236 4.550 0.025 0.000 0.338 97 Y C -0.617 175.324 175.900 0.068 0.000 1.119 97 Y CA -1.395 56.750 58.100 0.074 0.000 1.060 97 Y CB 0.775 39.260 38.460 0.041 0.000 1.294 97 Y HN 0.616 nan 8.280 nan 0.000 0.472 98 S N -0.953 114.832 115.700 0.141 0.000 2.786 98 S HA 0.570 5.054 4.470 0.024 0.000 0.307 98 S C 0.906 175.576 174.600 0.116 0.000 1.121 98 S CA -0.199 58.032 58.200 0.052 0.000 0.975 98 S CB 0.847 64.067 63.200 0.033 0.000 1.220 98 S HN 1.158 nan 8.310 nan 0.000 0.550 99 Q N 0.574 120.411 119.800 0.061 0.000 2.291 99 Q HA -0.082 4.273 4.340 0.024 0.000 0.205 99 Q C 1.465 177.504 176.000 0.064 0.000 0.970 99 Q CA 1.866 57.709 55.803 0.068 0.000 0.876 99 Q CB -1.310 27.448 28.738 0.034 0.000 0.935 99 Q HN 0.723 nan 8.270 nan 0.000 0.455 100 N N 1.224 119.956 118.700 0.053 0.000 2.381 100 N HA -0.102 4.652 4.740 0.024 0.000 0.182 100 N C 0.791 176.323 175.510 0.037 0.000 1.025 100 N CA 1.335 54.405 53.050 0.034 0.000 0.888 100 N CB 0.080 38.579 38.487 0.020 0.000 0.965 100 N HN 0.632 nan 8.380 nan 0.000 0.438 101 D N 0.474 120.919 120.400 0.075 0.000 2.333 101 D HA 0.054 4.709 4.640 0.024 0.000 0.208 101 D C 0.505 176.835 176.300 0.049 0.000 0.984 101 D CA 0.049 54.087 54.000 0.064 0.000 0.873 101 D CB 0.660 41.528 40.800 0.113 0.000 0.935 101 D HN 0.216 nan 8.370 nan 0.000 0.521 102 L N 2.262 123.529 121.223 0.073 0.000 2.410 102 L HA 0.103 4.458 4.340 0.024 0.000 0.273 102 L C 0.567 177.459 176.870 0.037 0.000 1.144 102 L CA -0.329 54.542 54.840 0.052 0.000 0.863 102 L CB 0.869 42.972 42.059 0.073 0.000 1.140 102 L HN -0.172 nan 8.230 nan 0.000 0.463 103 V N 0.332 120.265 119.914 0.033 0.000 3.204 103 V HA 0.496 4.630 4.120 0.024 0.000 0.316 103 V C -0.061 176.066 176.094 0.056 0.000 1.160 103 V CA -1.131 61.198 62.300 0.048 0.000 1.044 103 V CB 1.616 33.478 31.823 0.065 0.000 1.136 103 V HN 0.836 nan 8.190 nan 0.000 0.455 104 E N 0.414 120.661 120.200 0.078 0.000 2.437 104 E HA 0.084 4.449 4.350 0.024 0.000 0.263 104 E C -0.448 176.252 176.600 0.166 0.000 1.030 104 E CA -0.198 56.266 56.400 0.107 0.000 0.934 104 E CB -0.009 29.756 29.700 0.109 0.000 0.943 104 E HN 1.195 nan 8.360 nan 0.000 0.444 105 Y N 1.612 121.928 120.300 0.026 0.000 2.942 105 Y HA -0.254 4.310 4.550 0.025 0.000 0.149 105 Y C -1.294 174.616 175.900 0.017 0.000 1.751 105 Y CA 0.951 59.065 58.100 0.022 0.000 0.938 105 Y CB -1.319 37.155 38.460 0.024 0.000 1.525 105 Y HN 0.519 nan 8.280 nan 0.000 0.350 106 S N 5.660 121.169 115.700 -0.319 0.000 2.235 106 S HA 0.217 4.702 4.470 0.024 0.000 0.152 106 S C -1.255 173.188 174.600 -0.262 0.000 1.649 106 S CA -0.129 57.897 58.200 -0.291 0.000 1.277 106 S CB 1.203 64.331 63.200 -0.119 0.000 1.299 106 S HN 0.511 nan 8.310 nan 0.000 0.388 107 P HA -0.090 nan 4.420 nan 0.000 0.218 107 P C 1.162 178.400 177.300 -0.104 0.000 1.148 107 P CA 1.019 63.987 63.100 -0.220 0.000 0.822 107 P CB 0.160 31.706 31.700 -0.258 0.000 0.784 108 V N 0.290 120.148 119.914 -0.093 0.000 2.581 108 V HA -0.094 4.040 4.120 0.024 0.000 0.240 108 V C 2.872 179.052 176.094 0.142 0.000 1.054 108 V CA 2.192 64.511 62.300 0.032 0.000 1.076 108 V CB -1.852 29.973 31.823 0.003 0.000 0.748 108 V HN 0.213 nan 8.190 nan 0.000 0.474 109 T N 0.538 115.120 114.554 0.047 0.000 2.881 109 T HA -0.232 4.133 4.350 0.024 0.000 0.270 109 T C 1.599 176.448 174.700 0.248 0.000 1.068 109 T CA 1.654 63.827 62.100 0.122 0.000 1.131 109 T CB -0.467 68.306 68.868 -0.158 0.000 0.871 109 T HN 0.784 nan 8.240 nan 0.000 0.479 110 E N 1.099 121.363 120.200 0.106 0.000 2.347 110 E HA -0.059 4.306 4.350 0.024 0.000 0.196 110 E C 1.814 178.429 176.600 0.025 0.000 1.008 110 E CA 0.471 56.920 56.400 0.082 0.000 0.852 110 E CB -0.224 29.489 29.700 0.022 0.000 0.783 110 E HN 0.344 nan 8.360 nan 0.000 0.505 111 K N 0.140 120.520 120.400 -0.034 0.000 2.393 111 K HA 0.087 4.422 4.320 0.024 0.000 0.193 111 K C -0.113 176.220 176.600 -0.444 0.000 1.026 111 K CA 0.643 56.786 56.287 -0.240 0.000 1.064 111 K CB -0.142 32.154 32.500 -0.338 0.000 0.833 111 K HN 0.517 nan 8.250 nan 0.000 0.521 112 H N -0.737 118.367 119.070 0.057 0.000 2.562 112 H HA 0.391 4.962 4.556 0.024 0.000 0.249 112 H C 1.012 176.283 175.328 -0.095 0.000 1.195 112 H CA -0.257 55.804 56.048 0.022 0.000 0.938 112 H CB 0.005 29.805 29.762 0.064 0.000 1.891 112 H HN -0.021 nan 8.280 nan 0.000 0.595 113 L N 0.171 121.354 121.223 -0.067 0.000 2.042 113 L HA -0.173 4.181 4.340 0.024 0.000 0.210 113 L C 2.386 179.133 176.870 -0.205 0.000 1.076 113 L CA 2.074 56.760 54.840 -0.256 0.000 0.749 113 L CB -0.263 41.727 42.059 -0.115 0.000 0.893 113 L HN 0.534 nan 8.230 nan 0.000 0.432 114 T N -5.053 109.455 114.554 -0.078 0.000 2.937 114 T HA -0.079 4.286 4.350 0.024 0.000 0.260 114 T C 1.377 176.106 174.700 0.048 0.000 1.051 114 T CA 0.948 63.037 62.100 -0.019 0.000 1.141 114 T CB -0.227 68.633 68.868 -0.013 0.000 0.879 114 T HN 0.139 nan 8.240 nan 0.000 0.459 115 D N 1.439 121.866 120.400 0.045 0.000 2.194 115 D HA 0.350 5.005 4.640 0.024 0.000 0.204 115 D C 1.421 177.697 176.300 -0.040 0.000 0.964 115 D CA 1.367 55.410 54.000 0.072 0.000 0.846 115 D CB -0.424 40.457 40.800 0.134 0.000 0.962 115 D HN 0.755 nan 8.370 nan 0.000 0.490 116 G N -0.295 108.419 108.800 -0.142 0.000 2.725 116 G HA2 -0.182 3.793 3.960 0.024 0.000 0.220 116 G HA3 -0.182 3.793 3.960 0.024 0.000 0.220 116 G C -0.551 174.287 174.900 -0.105 0.000 1.357 116 G CA -0.258 44.632 45.100 -0.351 0.000 0.866 116 G HN 0.108 nan 8.290 nan 0.000 0.548 117 M N 0.415 119.971 119.600 -0.074 0.000 2.413 117 M HA 0.447 4.941 4.480 0.024 0.000 0.287 117 M C 0.513 176.765 176.300 -0.080 0.000 1.186 117 M CA -0.264 54.988 55.300 -0.080 0.000 0.927 117 M CB 2.657 35.233 32.600 -0.041 0.000 1.715 117 M HN 1.201 nan 8.290 nan 0.000 0.478 118 T N -1.202 113.302 114.554 -0.083 0.000 2.816 118 T HA 0.338 4.703 4.350 0.024 0.000 0.282 118 T C 1.034 175.705 174.700 -0.047 0.000 0.993 118 T CA -0.854 61.217 62.100 -0.048 0.000 0.994 118 T CB 0.886 69.739 68.868 -0.026 0.000 1.025 118 T HN 0.412 nan 8.240 nan 0.000 0.529 119 V N 0.944 120.845 119.914 -0.022 0.000 2.407 119 V HA -0.108 4.027 4.120 0.024 0.000 0.248 119 V C 2.996 179.072 176.094 -0.031 0.000 1.055 119 V CA 2.038 64.322 62.300 -0.027 0.000 1.049 119 V CB -1.020 30.806 31.823 0.005 0.000 0.662 119 V HN 0.903 nan 8.190 nan 0.000 0.455 120 R N 0.108 120.630 120.500 0.037 0.000 2.081 120 R HA -0.186 4.168 4.340 0.024 0.000 0.235 120 R C 2.279 178.582 176.300 0.004 0.000 1.131 120 R CA 1.915 58.094 56.100 0.132 0.000 0.960 120 R CB -0.149 30.260 30.300 0.182 0.000 0.856 120 R HN 0.622 nan 8.270 nan 0.000 0.436 121 E N 0.285 120.455 120.200 -0.051 0.000 2.106 121 E HA -0.166 4.199 4.350 0.024 0.000 0.192 121 E C 2.091 178.573 176.600 -0.197 0.000 0.984 121 E CA 1.028 57.359 56.400 -0.115 0.000 0.806 121 E CB -0.016 29.603 29.700 -0.136 0.000 0.750 121 E HN 0.360 nan 8.360 nan 0.000 0.458 122 L N 0.194 121.298 121.223 -0.199 0.000 2.056 122 L HA -0.198 4.157 4.340 0.024 0.000 0.207 122 L C 2.548 179.214 176.870 -0.339 0.000 1.078 122 L CA 0.712 55.414 54.840 -0.231 0.000 0.749 122 L CB -0.296 41.654 42.059 -0.181 0.000 0.901 122 L HN 0.295 nan 8.230 nan 0.000 0.433 123 c N -1.392 116.920 118.600 -0.480 0.000 2.457 123 c HA -0.131 4.454 4.570 0.024 0.000 0.278 123 c C 3.352 176.814 174.090 -1.047 0.000 1.309 123 c CA 1.248 57.092 56.329 -0.809 0.000 1.735 123 c CB -0.412 41.385 42.510 -1.188 0.000 1.992 123 c HN 0.575 nan 8.230 nan 0.000 0.493 124 S N 0.624 115.747 115.700 -0.961 0.000 2.368 124 S HA -0.098 4.387 4.470 0.024 0.000 0.224 124 S C 2.021 176.400 174.600 -0.367 0.000 1.029 124 S CA 1.643 59.420 58.200 -0.705 0.000 0.988 124 S CB -0.267 62.788 63.200 -0.243 0.000 0.838 124 S HN 0.608 nan 8.310 nan 0.000 0.462 125 A N 1.068 123.711 122.820 -0.295 0.000 1.930 125 A HA 0.296 4.630 4.320 0.024 0.000 0.217 125 A C 2.414 179.876 177.584 -0.204 0.000 1.175 125 A CA 1.698 53.615 52.037 -0.200 0.000 0.627 125 A CB -1.199 17.696 19.000 -0.175 0.000 0.815 125 A HN 0.741 nan 8.150 nan 0.000 0.443 126 A N -0.219 122.441 122.820 -0.267 0.000 1.872 126 A HA 0.049 4.384 4.320 0.024 0.000 0.214 126 A C 2.122 179.577 177.584 -0.216 0.000 1.187 126 A CA 1.418 53.310 52.037 -0.240 0.000 0.614 126 A CB -0.440 18.385 19.000 -0.291 0.000 0.826 126 A HN 0.464 nan 8.150 nan 0.000 0.442 127 I N -1.054 119.359 120.570 -0.261 0.000 2.270 127 I HA -0.138 4.047 4.170 0.024 0.000 0.239 127 I C 2.556 178.624 176.117 -0.082 0.000 1.080 127 I CA 1.588 62.789 61.300 -0.164 0.000 1.383 127 I CB -0.661 37.254 38.000 -0.142 0.000 1.097 127 I HN 0.212 nan 8.210 nan 0.000 0.420 128 T N 0.788 115.290 114.554 -0.086 0.000 2.746 128 T HA -0.081 4.283 4.350 0.024 0.000 0.267 128 T C 1.660 176.356 174.700 -0.007 0.000 1.039 128 T CA 1.249 63.337 62.100 -0.021 0.000 1.142 128 T CB 0.001 68.867 68.868 -0.003 0.000 0.866 128 T HN 0.132 nan 8.240 nan 0.000 0.444 129 M N 0.210 119.794 119.600 -0.027 0.000 2.337 129 M HA 0.349 4.844 4.480 0.024 0.000 0.256 129 M C 1.264 177.616 176.300 0.088 0.000 1.075 129 M CA 0.189 55.498 55.300 0.016 0.000 1.024 129 M CB -0.299 32.276 32.600 -0.041 0.000 1.429 129 M HN 0.253 nan 8.290 nan 0.000 0.497 130 S N 2.166 117.893 115.700 0.045 0.000 3.561 130 S HA -0.144 4.340 4.470 0.024 0.000 0.318 130 S C 0.126 174.807 174.600 0.135 0.000 1.181 130 S CA 0.435 58.702 58.200 0.111 0.000 0.916 130 S CB -1.368 61.958 63.200 0.210 0.000 0.966 130 S HN 0.648 nan 8.310 nan 0.000 0.550 131 D N 0.869 121.230 120.400 -0.066 0.000 2.451 131 D HA 0.052 4.706 4.640 0.024 0.000 0.254 131 D C 1.309 177.565 176.300 -0.074 0.000 1.204 131 D CA 0.046 53.939 54.000 -0.178 0.000 0.896 131 D CB 0.342 41.024 40.800 -0.197 0.000 1.136 131 D HN 0.422 nan 8.370 nan 0.000 0.499 132 N N 2.236 120.929 118.700 -0.013 0.000 2.142 132 N HA -0.116 4.638 4.740 0.024 0.000 0.186 132 N C 1.580 177.109 175.510 0.032 0.000 1.023 132 N CA 1.091 54.183 53.050 0.071 0.000 0.852 132 N CB -0.197 38.373 38.487 0.139 0.000 0.998 132 N HN 0.432 nan 8.380 nan 0.000 0.424 133 T N 0.887 115.419 114.554 -0.037 0.000 2.821 133 T HA -0.016 4.349 4.350 0.024 0.000 0.267 133 T C 1.914 176.535 174.700 -0.131 0.000 1.046 133 T CA 1.197 63.252 62.100 -0.075 0.000 1.139 133 T CB -0.285 68.502 68.868 -0.135 0.000 0.871 133 T HN 0.317 nan 8.240 nan 0.000 0.454 134 A N 1.280 124.001 122.820 -0.165 0.000 1.972 134 A HA 0.171 4.506 4.320 0.024 0.000 0.219 134 A C 2.574 180.085 177.584 -0.121 0.000 1.169 134 A CA 1.710 53.635 52.037 -0.187 0.000 0.635 134 A CB -0.878 18.002 19.000 -0.200 0.000 0.810 134 A HN 0.506 nan 8.150 nan 0.000 0.446 135 A N 0.178 122.960 122.820 -0.063 0.000 1.897 135 A HA -0.133 4.201 4.320 0.024 0.000 0.215 135 A C 1.913 179.556 177.584 0.098 0.000 1.181 135 A CA 1.639 53.674 52.037 -0.003 0.000 0.620 135 A CB -0.510 18.529 19.000 0.066 0.000 0.821 135 A HN 0.512 nan 8.150 nan 0.000 0.443 136 N N 0.277 119.068 118.700 0.151 0.000 2.142 136 N HA -0.060 4.695 4.740 0.024 0.000 0.186 136 N C 1.624 177.290 175.510 0.259 0.000 1.023 136 N CA 1.215 54.451 53.050 0.311 0.000 0.852 136 N CB -0.485 38.184 38.487 0.304 0.000 0.998 136 N HN 0.492 nan 8.380 nan 0.000 0.424 137 L N 0.307 121.575 121.223 0.075 0.000 2.056 137 L HA -0.075 4.280 4.340 0.024 0.000 0.207 137 L C 2.104 179.001 176.870 0.044 0.000 1.078 137 L CA 0.776 55.633 54.840 0.030 0.000 0.749 137 L CB -0.378 41.616 42.059 -0.109 0.000 0.901 137 L HN 0.127 nan 8.230 nan 0.000 0.433 138 L N -0.745 120.479 121.223 0.001 0.000 2.109 138 L HA -0.196 4.159 4.340 0.024 0.000 0.207 138 L C 2.497 179.370 176.870 0.006 0.000 1.086 138 L CA 0.878 55.706 54.840 -0.021 0.000 0.760 138 L CB -0.316 41.695 42.059 -0.079 0.000 0.910 138 L HN 0.253 nan 8.230 nan 0.000 0.437 139 L N -0.226 121.014 121.223 0.029 0.000 2.079 139 L HA -0.228 4.127 4.340 0.024 0.000 0.210 139 L C 2.839 179.731 176.870 0.037 0.000 1.081 139 L CA 2.013 56.812 54.840 -0.068 0.000 0.752 139 L CB -0.681 41.182 42.059 -0.327 0.000 0.896 139 L HN 0.499 nan 8.230 nan 0.000 0.433 140 T N -4.543 110.165 114.554 0.255 0.000 2.867 140 T HA -0.176 4.188 4.350 0.024 0.000 0.268 140 T C 1.836 176.622 174.700 0.142 0.000 1.057 140 T CA 1.402 63.681 62.100 0.299 0.000 1.136 140 T CB -0.797 68.235 68.868 0.274 0.000 0.874 140 T HN 0.471 nan 8.240 nan 0.000 0.466 141 T N 1.401 116.007 114.554 0.086 0.000 2.915 141 T HA 0.023 4.387 4.350 0.024 0.000 0.269 141 T C 1.942 176.660 174.700 0.029 0.000 1.071 141 T CA 1.003 63.133 62.100 0.050 0.000 1.132 141 T CB -0.902 67.983 68.868 0.027 0.000 0.878 141 T HN 0.779 nan 8.240 nan 0.000 0.479 142 I N -2.893 117.684 120.570 0.012 0.000 3.860 142 I HA 0.629 4.814 4.170 0.024 0.000 0.319 142 I C 1.537 177.659 176.117 0.008 0.000 1.279 142 I CA 0.110 61.404 61.300 -0.011 0.000 1.220 142 I CB -0.069 37.893 38.000 -0.064 0.000 1.027 142 I HN 0.359 nan 8.210 nan 0.000 0.428 143 G N 0.824 109.646 108.800 0.037 0.000 2.154 143 G HA2 0.122 4.097 3.960 0.024 0.000 0.186 143 G HA3 0.122 4.097 3.960 0.024 0.000 0.186 143 G C 0.667 175.599 174.900 0.052 0.000 1.000 143 G CA -0.284 44.849 45.100 0.056 0.000 0.664 143 G HN 1.419 nan 8.290 nan 0.000 0.513 144 G N -0.647 108.149 108.800 -0.006 0.000 2.741 144 G HA2 0.092 4.067 3.960 0.024 0.000 0.222 144 G HA3 0.092 4.067 3.960 0.024 0.000 0.222 144 G C -0.849 173.884 174.900 -0.278 0.000 1.364 144 G CA 0.266 45.252 45.100 -0.191 0.000 0.866 144 G HN 0.568 nan 8.290 nan 0.000 0.555 145 P HA -0.059 nan 4.420 nan 0.000 0.216 145 P C 2.359 179.572 177.300 -0.144 0.000 1.153 145 P CA 3.645 66.544 63.100 -0.335 0.000 0.858 145 P CB -0.193 31.275 31.700 -0.387 0.000 0.789 146 K N 0.257 120.611 120.400 -0.078 0.000 2.103 146 K HA -0.200 4.135 4.320 0.024 0.000 0.207 146 K C 1.991 178.589 176.600 -0.004 0.000 1.048 146 K CA 1.597 57.868 56.287 -0.027 0.000 0.930 146 K CB -1.459 31.042 32.500 0.001 0.000 0.716 146 K HN 0.177 nan 8.250 nan 0.000 0.444 147 E N -0.089 120.110 120.200 -0.002 0.000 2.107 147 E HA -0.043 4.321 4.350 0.024 0.000 0.191 147 E C 2.048 178.690 176.600 0.071 0.000 0.982 147 E CA 0.899 57.320 56.400 0.034 0.000 0.809 147 E CB -0.227 29.489 29.700 0.026 0.000 0.756 147 E HN 0.397 nan 8.360 nan 0.000 0.459 148 L N 1.107 122.344 121.223 0.024 0.000 2.046 148 L HA -0.110 4.244 4.340 0.024 0.000 0.208 148 L C 2.052 179.021 176.870 0.165 0.000 1.077 148 L CA 1.792 56.676 54.840 0.074 0.000 0.747 148 L CB -0.845 41.217 42.059 0.005 0.000 0.896 148 L HN 0.020 nan 8.230 nan 0.000 0.432 149 T N -0.272 114.333 114.554 0.086 0.000 2.821 149 T HA -0.098 4.266 4.350 0.024 0.000 0.267 149 T C 1.904 176.685 174.700 0.135 0.000 1.046 149 T CA 1.174 63.331 62.100 0.096 0.000 1.139 149 T CB -0.470 68.417 68.868 0.032 0.000 0.871 149 T HN 0.498 nan 8.240 nan 0.000 0.454 150 A N 1.027 123.915 122.820 0.113 0.000 1.930 150 A HA 0.007 4.341 4.320 0.024 0.000 0.217 150 A C 1.993 179.681 177.584 0.174 0.000 1.175 150 A CA 1.174 53.275 52.037 0.106 0.000 0.627 150 A CB -0.903 18.138 19.000 0.068 0.000 0.815 150 A HN 0.510 nan 8.150 nan 0.000 0.443 151 F N 0.713 120.702 119.950 0.064 0.000 2.134 151 F HA -0.112 4.429 4.527 0.024 0.000 0.299 151 F C 1.818 177.671 175.800 0.088 0.000 1.097 151 F CA 1.704 59.744 58.000 0.068 0.000 1.264 151 F CB -0.210 38.822 39.000 0.052 0.000 1.001 151 F HN 0.133 nan 8.300 nan 0.000 0.479 152 L N -0.625 120.681 121.223 0.138 0.000 2.093 152 L HA -0.199 4.156 4.340 0.024 0.000 0.208 152 L C 2.464 179.349 176.870 0.025 0.000 1.085 152 L CA 1.682 56.546 54.840 0.040 0.000 0.755 152 L CB -1.091 41.068 42.059 0.166 0.000 0.904 152 L HN 0.249 nan 8.230 nan 0.000 0.435 153 H N 0.209 119.293 119.070 0.024 0.000 2.357 153 H HA -0.157 4.414 4.556 0.025 0.000 0.301 153 H C 2.156 177.515 175.328 0.051 0.000 1.082 153 H CA 1.709 57.800 56.048 0.071 0.000 1.342 153 H CB 0.121 29.876 29.762 -0.013 0.000 1.389 153 H HN 0.211 nan 8.280 nan 0.000 0.511 154 N N 0.116 118.875 118.700 0.099 0.000 2.520 154 N HA -0.104 4.650 4.740 0.024 0.000 0.185 154 N C 1.291 176.745 175.510 -0.094 0.000 1.068 154 N CA 1.064 54.126 53.050 0.019 0.000 0.911 154 N CB 0.071 38.555 38.487 -0.005 0.000 0.961 154 N HN 0.594 nan 8.380 nan 0.000 0.446 155 M N -3.772 115.723 119.600 -0.175 0.000 2.356 155 M HA 0.371 4.866 4.480 0.024 0.000 0.262 155 M C 0.887 177.099 176.300 -0.147 0.000 1.097 155 M CA 0.420 55.597 55.300 -0.205 0.000 0.991 155 M CB 1.070 33.459 32.600 -0.353 0.000 1.450 155 M HN -0.059 nan 8.290 nan 0.000 0.495 156 G N 0.459 109.179 108.800 -0.134 0.000 2.278 156 G HA2 -0.221 3.753 3.960 0.024 0.000 0.210 156 G HA3 -0.221 3.753 3.960 0.024 0.000 0.210 156 G C -0.384 174.305 174.900 -0.352 0.000 1.000 156 G CA 0.061 45.005 45.100 -0.261 0.000 0.635 156 G HN 0.534 nan 8.290 nan 0.000 0.495 157 D N 0.936 121.252 120.400 -0.140 0.000 2.352 157 D HA 0.350 5.005 4.640 0.024 0.000 0.245 157 D C 0.945 177.283 176.300 0.063 0.000 1.224 157 D CA -0.077 53.885 54.000 -0.063 0.000 0.879 157 D CB -0.194 40.609 40.800 0.006 0.000 1.057 157 D HN 0.628 nan 8.370 nan 0.000 0.491 158 H N 1.690 120.679 119.070 -0.135 0.000 2.549 158 H HA 0.088 4.659 4.556 0.025 0.000 0.279 158 H C 1.501 176.845 175.328 0.026 0.000 1.018 158 H CA -0.093 55.889 56.048 -0.111 0.000 1.175 158 H CB 1.130 30.792 29.762 -0.167 0.000 1.485 158 H HN 0.322 nan 8.280 nan 0.000 0.543 159 V N -3.250 116.741 119.914 0.128 0.000 3.371 159 V HA 0.153 4.288 4.120 0.024 0.000 0.246 159 V C 0.853 176.988 176.094 0.068 0.000 1.303 159 V CA -0.062 62.290 62.300 0.087 0.000 1.156 159 V CB 0.617 32.474 31.823 0.056 0.000 0.929 159 V HN -0.024 nan 8.190 nan 0.000 0.459 160 T N 5.288 119.885 114.554 0.072 0.000 2.817 160 T HA 0.473 4.837 4.350 0.024 0.000 0.295 160 T C -0.008 174.729 174.700 0.062 0.000 0.958 160 T CA 0.132 62.270 62.100 0.063 0.000 1.157 160 T CB -0.062 68.856 68.868 0.083 0.000 0.898 160 T HN 0.834 nan 8.240 nan 0.000 0.536 161 R N 2.349 122.864 120.500 0.025 0.000 2.628 161 R HA 0.747 5.102 4.340 0.024 0.000 0.288 161 R C -1.741 174.528 176.300 -0.051 0.000 0.980 161 R CA -1.163 54.938 56.100 0.002 0.000 0.891 161 R CB 1.162 31.460 30.300 -0.003 0.000 1.188 161 R HN 0.394 nan 8.270 nan 0.000 0.450 162 L N 1.991 123.161 121.223 -0.089 0.000 2.322 162 L HA 0.437 4.792 4.340 0.024 0.000 0.281 162 L C -0.893 175.867 176.870 -0.183 0.000 1.014 162 L CA 0.165 54.885 54.840 -0.200 0.000 0.815 162 L CB 2.046 43.922 42.059 -0.304 0.000 1.247 162 L HN 0.856 nan 8.230 nan 0.000 0.421 163 D N 1.668 121.958 120.400 -0.183 0.000 2.602 163 D HA 0.235 4.890 4.640 0.024 0.000 0.284 163 D C 0.196 176.431 176.300 -0.108 0.000 1.065 163 D CA 0.214 54.144 54.000 -0.117 0.000 0.923 163 D CB 0.471 41.233 40.800 -0.062 0.000 1.373 163 D HN 0.396 nan 8.370 nan 0.000 0.492 164 R N -0.560 119.867 120.500 -0.121 0.000 2.719 164 R HA 0.557 4.911 4.340 0.024 0.000 0.233 164 R C -0.841 175.378 176.300 -0.136 0.000 1.257 164 R CA -0.768 55.331 56.100 -0.001 0.000 1.109 164 R CB 0.807 31.134 30.300 0.046 0.000 1.447 164 R HN -0.021 nan 8.270 nan 0.000 0.537 165 W N -0.116 121.137 121.300 -0.078 0.000 2.758 165 W HA 0.334 5.009 4.660 0.025 0.000 0.355 165 W C 0.023 176.526 176.519 -0.025 0.000 1.223 165 W CA -0.590 56.722 57.345 -0.056 0.000 1.182 165 W CB 0.398 29.847 29.460 -0.019 0.000 1.464 165 W HN 0.162 nan 8.180 nan 0.000 0.630 166 E N 2.301 122.668 120.200 0.279 0.000 2.354 166 E HA 0.106 4.470 4.350 0.024 0.000 0.269 166 E C -1.627 175.076 176.600 0.171 0.000 1.036 166 E CA -1.274 55.246 56.400 0.201 0.000 0.876 166 E CB 1.127 30.958 29.700 0.217 0.000 1.009 166 E HN 0.118 nan 8.360 nan 0.000 0.416 167 P HA 0.138 nan 4.420 nan 0.000 0.268 167 P C 0.261 177.615 177.300 0.089 0.000 1.329 167 P CA 0.165 63.334 63.100 0.115 0.000 0.899 167 P CB 0.633 32.394 31.700 0.102 0.000 1.378 168 E N 0.954 121.207 120.200 0.088 0.000 2.209 168 E HA -0.146 4.219 4.350 0.024 0.000 0.196 168 E C 1.744 178.368 176.600 0.040 0.000 0.993 168 E CA 1.090 57.528 56.400 0.064 0.000 0.819 168 E CB -1.058 28.686 29.700 0.073 0.000 0.745 168 E HN 0.314 nan 8.360 nan 0.000 0.477 169 L N -0.852 120.386 121.223 0.025 0.000 2.549 169 L HA 0.043 4.398 4.340 0.024 0.000 0.229 169 L C 0.930 177.802 176.870 0.004 0.000 1.158 169 L CA 1.281 56.105 54.840 -0.028 0.000 0.842 169 L CB -0.254 41.724 42.059 -0.135 0.000 0.952 169 L HN -0.053 nan 8.230 nan 0.000 0.452 170 N N 0.061 118.785 118.700 0.039 0.000 2.280 170 N HA -0.005 4.750 4.740 0.024 0.000 0.192 170 N C 1.256 176.790 175.510 0.041 0.000 1.109 170 N CA 0.186 53.268 53.050 0.052 0.000 0.855 170 N CB 0.159 38.687 38.487 0.069 0.000 0.974 170 N HN 0.573 nan 8.380 nan 0.000 0.482 171 E N 1.423 121.641 120.200 0.030 0.000 2.070 171 E HA -0.161 4.204 4.350 0.024 0.000 0.197 171 E C 0.452 177.066 176.600 0.024 0.000 1.004 171 E CA 1.256 57.671 56.400 0.025 0.000 0.805 171 E CB -0.069 29.642 29.700 0.019 0.000 0.744 171 E HN 0.317 nan 8.360 nan 0.000 0.451 172 A N 0.370 123.202 122.820 0.020 0.000 2.846 172 A HA -0.216 4.119 4.320 0.024 0.000 0.287 172 A C 0.327 177.918 177.584 0.012 0.000 1.469 172 A CA 0.405 52.455 52.037 0.021 0.000 0.757 172 A CB -2.544 16.481 19.000 0.042 0.000 1.033 172 A HN 0.295 nan 8.150 nan 0.000 0.516 173 I N 0.306 120.878 120.570 0.004 0.000 2.683 173 I HA 0.114 4.299 4.170 0.024 0.000 0.286 173 I C -1.637 174.473 176.117 -0.011 0.000 1.175 173 I CA -1.437 59.863 61.300 -0.001 0.000 1.429 173 I CB 0.409 38.407 38.000 -0.003 0.000 1.371 173 I HN 0.154 nan 8.210 nan 0.000 0.569 174 P HA 0.028 nan 4.420 nan 0.000 0.264 174 P C -0.065 177.215 177.300 -0.033 0.000 1.193 174 P CA 0.390 63.477 63.100 -0.022 0.000 0.763 174 P CB 0.289 31.981 31.700 -0.013 0.000 0.810 175 N N -0.476 118.193 118.700 -0.052 0.000 2.965 175 N HA -0.178 4.577 4.740 0.024 0.000 0.232 175 N C -0.051 175.429 175.510 -0.050 0.000 0.913 175 N CA 1.018 54.035 53.050 -0.056 0.000 0.981 175 N CB -1.475 36.987 38.487 -0.041 0.000 1.077 175 N HN 0.512 nan 8.380 nan 0.000 0.589 176 D N 1.631 122.004 120.400 -0.044 0.000 2.371 176 D HA 0.124 4.779 4.640 0.024 0.000 0.256 176 D C 0.980 177.252 176.300 -0.047 0.000 1.193 176 D CA 0.352 54.330 54.000 -0.037 0.000 0.881 176 D CB 0.555 41.339 40.800 -0.027 0.000 1.143 176 D HN 0.194 nan 8.370 nan 0.000 0.473 177 E N 2.453 122.627 120.200 -0.043 0.000 2.481 177 E HA 0.013 4.377 4.350 0.024 0.000 0.195 177 E C 0.316 176.890 176.600 -0.042 0.000 1.047 177 E CA 0.071 56.443 56.400 -0.046 0.000 0.867 177 E CB 0.410 30.087 29.700 -0.038 0.000 0.858 177 E HN 0.315 nan 8.360 nan 0.000 0.513 178 R N 1.851 122.328 120.500 -0.039 0.000 2.590 178 R HA -0.019 4.336 4.340 0.024 0.000 0.274 178 R C -0.143 176.122 176.300 -0.057 0.000 1.061 178 R CA 0.222 56.296 56.100 -0.044 0.000 1.081 178 R CB 0.247 30.525 30.300 -0.036 0.000 0.984 178 R HN 0.091 nan 8.270 nan 0.000 0.448 179 D N 0.448 120.802 120.400 -0.078 0.000 2.708 179 D HA -0.171 4.483 4.640 0.024 0.000 0.236 179 D C -0.106 176.149 176.300 -0.075 0.000 1.146 179 D CA 1.670 55.608 54.000 -0.103 0.000 0.662 179 D CB -1.025 39.701 40.800 -0.123 0.000 1.059 179 D HN 0.740 nan 8.370 nan 0.000 0.428 180 T N -3.935 110.581 114.554 -0.063 0.000 2.888 180 T HA 0.747 5.111 4.350 0.024 0.000 0.288 180 T C -0.004 174.666 174.700 -0.050 0.000 1.063 180 T CA -0.449 61.609 62.100 -0.070 0.000 1.010 180 T CB 3.508 72.333 68.868 -0.071 0.000 1.214 180 T HN 0.059 nan 8.240 nan 0.000 0.533 181 T N -0.400 114.113 114.554 -0.069 0.000 2.731 181 T HA 0.635 5.000 4.350 0.024 0.000 0.300 181 T C -1.646 173.066 174.700 0.020 0.000 1.283 181 T CA -0.880 61.212 62.100 -0.014 0.000 1.005 181 T CB 1.531 70.404 68.868 0.009 0.000 1.420 181 T HN 0.744 nan 8.240 nan 0.000 0.503 182 M N 2.252 121.900 119.600 0.081 0.000 2.383 182 M HA 0.367 4.861 4.480 0.024 0.000 0.325 182 M C -1.887 174.527 176.300 0.190 0.000 1.092 182 M CA -2.166 53.220 55.300 0.144 0.000 0.961 182 M CB 2.397 35.054 32.600 0.096 0.000 1.672 182 M HN 0.380 nan 8.290 nan 0.000 0.438 183 P HA -0.206 nan 4.420 nan 0.000 0.217 183 P C 1.430 178.808 177.300 0.129 0.000 1.151 183 P CA 1.076 64.318 63.100 0.237 0.000 0.849 183 P CB 0.228 32.047 31.700 0.199 0.000 0.787 184 V N -0.839 119.136 119.914 0.101 0.000 2.453 184 V HA -0.163 3.972 4.120 0.024 0.000 0.247 184 V C 2.059 178.180 176.094 0.045 0.000 1.048 184 V CA 2.153 64.485 62.300 0.054 0.000 1.049 184 V CB -1.196 30.651 31.823 0.040 0.000 0.672 184 V HN 0.049 nan 8.190 nan 0.000 0.457 185 A N -0.423 122.433 122.820 0.060 0.000 1.873 185 A HA -0.198 4.137 4.320 0.024 0.000 0.215 185 A C 2.156 179.780 177.584 0.066 0.000 1.186 185 A CA 2.222 54.286 52.037 0.045 0.000 0.616 185 A CB -0.662 18.367 19.000 0.049 0.000 0.823 185 A HN 0.542 nan 8.150 nan 0.000 0.442 186 M N 0.562 120.229 119.600 0.112 0.000 2.108 186 M HA -0.055 4.440 4.480 0.024 0.000 0.261 186 M C 2.115 178.471 176.300 0.094 0.000 1.066 186 M CA 1.732 57.116 55.300 0.140 0.000 1.107 186 M CB -0.805 31.946 32.600 0.253 0.000 1.356 186 M HN 0.378 nan 8.290 nan 0.000 0.406 187 A N -0.662 122.198 122.820 0.067 0.000 1.865 187 A HA -0.206 4.129 4.320 0.024 0.000 0.217 187 A C 2.286 179.883 177.584 0.021 0.000 1.191 187 A CA 2.875 54.928 52.037 0.027 0.000 0.623 187 A CB -1.725 17.273 19.000 -0.003 0.000 0.826 187 A HN 0.702 nan 8.150 nan 0.000 0.444 188 T N -3.429 111.133 114.554 0.014 0.000 2.821 188 T HA -0.112 4.253 4.350 0.024 0.000 0.267 188 T C 1.799 176.502 174.700 0.006 0.000 1.046 188 T CA 1.955 64.055 62.100 -0.001 0.000 1.139 188 T CB -0.980 67.877 68.868 -0.019 0.000 0.871 188 T HN 0.317 nan 8.240 nan 0.000 0.454 189 T N 2.095 116.662 114.554 0.022 0.000 2.788 189 T HA 0.050 4.415 4.350 0.024 0.000 0.268 189 T C 1.755 176.490 174.700 0.058 0.000 1.044 189 T CA 1.115 63.236 62.100 0.035 0.000 1.139 189 T CB -0.490 68.415 68.868 0.062 0.000 0.867 189 T HN 0.207 nan 8.240 nan 0.000 0.454 190 L N 1.320 122.582 121.223 0.064 0.000 2.093 190 L HA 0.087 4.441 4.340 0.024 0.000 0.208 190 L C 2.476 179.380 176.870 0.056 0.000 1.085 190 L CA 1.671 56.554 54.840 0.071 0.000 0.755 190 L CB -0.518 41.582 42.059 0.068 0.000 0.904 190 L HN 0.068 nan 8.230 nan 0.000 0.435 191 R N -0.400 120.121 120.500 0.036 0.000 2.081 191 R HA -0.177 4.178 4.340 0.024 0.000 0.235 191 R C 2.233 178.545 176.300 0.019 0.000 1.131 191 R CA 1.690 57.804 56.100 0.023 0.000 0.960 191 R CB -0.117 30.187 30.300 0.007 0.000 0.856 191 R HN 0.349 nan 8.270 nan 0.000 0.436 192 K N 0.277 120.687 120.400 0.015 0.000 2.097 192 K HA -0.107 4.227 4.320 0.024 0.000 0.206 192 K C 2.144 178.762 176.600 0.030 0.000 1.049 192 K CA 1.348 57.640 56.287 0.008 0.000 0.933 192 K CB -0.109 32.385 32.500 -0.011 0.000 0.717 192 K HN 0.219 nan 8.250 nan 0.000 0.442 193 L N 0.746 122.004 121.223 0.058 0.000 2.056 193 L HA -0.162 4.192 4.340 0.024 0.000 0.207 193 L C 2.269 179.180 176.870 0.069 0.000 1.078 193 L CA 1.117 56.011 54.840 0.090 0.000 0.749 193 L CB -0.331 41.804 42.059 0.128 0.000 0.901 193 L HN 0.173 nan 8.230 nan 0.000 0.433 194 L N -1.051 120.205 121.223 0.056 0.000 2.131 194 L HA -0.074 4.280 4.340 0.024 0.000 0.206 194 L C 2.333 179.212 176.870 0.016 0.000 1.087 194 L CA 1.671 56.535 54.840 0.041 0.000 0.767 194 L CB -0.585 41.504 42.059 0.049 0.000 0.917 194 L HN 0.411 nan 8.230 nan 0.000 0.441 195 T N -4.224 110.336 114.554 0.010 0.000 2.975 195 T HA 0.235 4.600 4.350 0.024 0.000 0.257 195 T C 0.984 175.681 174.700 -0.004 0.000 1.003 195 T CA 0.211 62.308 62.100 -0.005 0.000 0.932 195 T CB 0.145 69.005 68.868 -0.012 0.000 1.087 195 T HN 0.157 nan 8.240 nan 0.000 0.512 196 G N 0.481 109.283 108.800 0.003 0.000 2.611 196 G HA2 0.455 4.429 3.960 0.024 0.000 0.273 196 G HA3 0.455 4.429 3.960 0.024 0.000 0.273 196 G C 0.717 175.619 174.900 0.002 0.000 1.305 196 G CA 0.086 45.185 45.100 -0.001 0.000 1.010 196 G HN 0.418 nan 8.290 nan 0.000 0.509 197 E N -1.165 119.035 120.200 0.000 0.000 2.463 197 E HA 0.449 4.813 4.350 0.024 0.000 0.193 197 E C 2.306 178.915 176.600 0.014 0.000 1.041 197 E CA 0.884 57.286 56.400 0.004 0.000 0.879 197 E CB -0.637 29.062 29.700 -0.001 0.000 0.997 197 E HN 1.048 nan 8.360 nan 0.000 0.478 198 L N -0.492 120.742 121.223 0.019 0.000 2.046 198 L HA 0.396 4.750 4.340 0.024 0.000 0.208 198 L C 1.601 178.512 176.870 0.068 0.000 1.077 198 L CA 1.354 56.216 54.840 0.036 0.000 0.747 198 L CB -0.806 41.273 42.059 0.033 0.000 0.896 198 L HN 0.464 nan 8.230 nan 0.000 0.432 199 L N -0.261 121.002 121.223 0.067 0.000 2.334 199 L HA 0.547 4.901 4.340 0.024 0.000 0.270 199 L C 0.983 177.874 176.870 0.035 0.000 1.018 199 L CA -0.620 54.260 54.840 0.066 0.000 0.811 199 L CB 1.758 43.862 42.059 0.075 0.000 1.271 199 L HN 0.403 nan 8.230 nan 0.000 0.443 200 T N -1.868 112.702 114.554 0.026 0.000 2.813 200 T HA 0.119 4.484 4.350 0.024 0.000 0.297 200 T C 1.312 176.010 174.700 -0.004 0.000 1.036 200 T CA -0.765 61.340 62.100 0.009 0.000 1.044 200 T CB 0.799 69.671 68.868 0.006 0.000 0.993 200 T HN 0.321 nan 8.240 nan 0.000 0.535 201 L N 1.212 122.428 121.223 -0.012 0.000 2.043 201 L HA -0.117 4.238 4.340 0.024 0.000 0.212 201 L C 3.000 179.848 176.870 -0.038 0.000 1.075 201 L CA 2.471 57.296 54.840 -0.024 0.000 0.752 201 L CB -2.112 39.932 42.059 -0.025 0.000 0.891 201 L HN 1.010 nan 8.230 nan 0.000 0.432 202 A N -1.430 121.367 122.820 -0.039 0.000 1.933 202 A HA -0.163 4.171 4.320 0.024 0.000 0.218 202 A C 2.545 180.079 177.584 -0.084 0.000 1.175 202 A CA 1.904 53.905 52.037 -0.059 0.000 0.628 202 A CB -0.459 18.512 19.000 -0.048 0.000 0.814 202 A HN 0.439 nan 8.150 nan 0.000 0.444 203 S N -0.761 114.906 115.700 -0.055 0.000 2.387 203 S HA -0.070 4.414 4.470 0.024 0.000 0.226 203 S C 2.077 176.642 174.600 -0.057 0.000 1.026 203 S CA 0.995 59.161 58.200 -0.057 0.000 0.972 203 S CB -0.226 62.974 63.200 -0.000 0.000 0.814 203 S HN 0.606 nan 8.310 nan 0.000 0.477 204 R N 0.888 121.369 120.500 -0.031 0.000 2.081 204 R HA -0.076 4.279 4.340 0.024 0.000 0.235 204 R C 2.504 178.776 176.300 -0.047 0.000 1.131 204 R CA 1.328 57.419 56.100 -0.015 0.000 0.960 204 R CB -0.323 29.972 30.300 -0.007 0.000 0.856 204 R HN 0.239 nan 8.270 nan 0.000 0.436 205 Q N 0.981 120.736 119.800 -0.075 0.000 2.119 205 Q HA -0.202 4.153 4.340 0.024 0.000 0.201 205 Q C 2.008 177.903 176.000 -0.175 0.000 0.972 205 Q CA 1.661 57.407 55.803 -0.095 0.000 0.847 205 Q CB -0.085 28.599 28.738 -0.090 0.000 0.903 205 Q HN 0.137 nan 8.270 nan 0.000 0.433 206 Q N -0.547 119.092 119.800 -0.270 0.000 2.124 206 Q HA -0.103 4.251 4.340 0.024 0.000 0.202 206 Q C 1.772 177.356 176.000 -0.692 0.000 0.977 206 Q CA 1.319 56.781 55.803 -0.570 0.000 0.850 206 Q CB -0.511 27.852 28.738 -0.626 0.000 0.901 206 Q HN 0.450 nan 8.270 nan 0.000 0.429 207 L N 0.510 121.567 121.223 -0.277 0.000 2.017 207 L HA -0.087 4.267 4.340 0.024 0.000 0.208 207 L C 2.181 179.101 176.870 0.084 0.000 1.073 207 L CA 1.948 56.811 54.840 0.038 0.000 0.745 207 L CB -0.815 41.312 42.059 0.114 0.000 0.894 207 L HN 0.564 nan 8.230 nan 0.000 0.432 208 I N -3.641 116.950 120.570 0.034 0.000 2.315 208 I HA -0.184 4.001 4.170 0.024 0.000 0.248 208 I C 1.807 177.983 176.117 0.098 0.000 1.117 208 I CA 1.524 62.891 61.300 0.111 0.000 1.404 208 I CB -0.828 37.260 38.000 0.147 0.000 1.071 208 I HN 0.137 nan 8.210 nan 0.000 0.419 209 D N 1.171 121.556 120.400 -0.026 0.000 2.123 209 D HA -0.183 4.471 4.640 0.024 0.000 0.196 209 D C 1.945 178.273 176.300 0.048 0.000 0.992 209 D CA 1.411 55.384 54.000 -0.045 0.000 0.833 209 D CB -0.379 40.301 40.800 -0.201 0.000 0.954 209 D HN 0.542 nan 8.370 nan 0.000 0.455 210 W N 0.819 122.129 121.300 0.015 0.000 2.358 210 W HA -0.008 4.667 4.660 0.024 0.000 0.303 210 W C 2.405 178.918 176.519 -0.011 0.000 1.208 210 W CA 0.506 57.848 57.345 -0.004 0.000 1.274 210 W CB -0.943 28.509 29.460 -0.012 0.000 1.138 210 W HN 0.082 nan 8.180 nan 0.000 0.515 211 M N -0.485 119.257 119.600 0.237 0.000 2.229 211 M HA -0.160 4.334 4.480 0.024 0.000 0.264 211 M C 1.938 178.261 176.300 0.038 0.000 1.063 211 M CA 1.567 56.940 55.300 0.121 0.000 1.114 211 M CB -0.606 32.064 32.600 0.118 0.000 1.387 211 M HN -0.010 nan 8.290 nan 0.000 0.420 212 E N 0.683 120.894 120.200 0.017 0.000 2.152 212 E HA -0.095 4.269 4.350 0.024 0.000 0.192 212 E C 1.680 178.249 176.600 -0.052 0.000 0.983 212 E CA 0.943 57.281 56.400 -0.104 0.000 0.818 212 E CB 0.125 29.752 29.700 -0.121 0.000 0.758 212 E HN 0.459 nan 8.360 nan 0.000 0.467 213 A N 1.060 123.895 122.820 0.026 0.000 2.235 213 A HA -0.042 4.292 4.320 0.024 0.000 0.208 213 A C 0.511 178.114 177.584 0.032 0.000 1.172 213 A CA 0.109 52.170 52.037 0.039 0.000 0.786 213 A CB -0.205 18.850 19.000 0.092 0.000 0.804 213 A HN 0.213 nan 8.150 nan 0.000 0.479 214 D N 0.457 120.870 120.400 0.022 0.000 2.520 214 D HA 0.048 4.702 4.640 0.024 0.000 0.243 214 D C 0.773 177.075 176.300 0.003 0.000 1.160 214 D CA 0.455 54.463 54.000 0.013 0.000 0.877 214 D CB 0.646 41.447 40.800 0.002 0.000 1.150 214 D HN 0.050 nan 8.370 nan 0.000 0.494 215 K N 2.200 122.608 120.400 0.013 0.000 2.358 215 K HA 0.120 4.454 4.320 0.024 0.000 0.200 215 K C 1.265 177.876 176.600 0.017 0.000 1.030 215 K CA 0.522 56.817 56.287 0.013 0.000 1.097 215 K CB 0.286 32.798 32.500 0.020 0.000 0.862 215 K HN 0.548 nan 8.250 nan 0.000 0.534 216 V N -3.906 116.019 119.914 0.019 0.000 3.528 216 V HA 0.548 4.682 4.120 0.024 0.000 0.294 216 V C 1.347 177.439 176.094 -0.003 0.000 1.404 216 V CA 0.452 62.763 62.300 0.019 0.000 1.065 216 V CB 0.536 32.385 31.823 0.044 0.000 0.904 216 V HN 0.167 nan 8.190 nan 0.000 0.435 217 A N 0.971 123.785 122.820 -0.009 0.000 2.577 217 A HA 0.632 4.966 4.320 0.024 0.000 0.280 217 A C 1.863 179.433 177.584 -0.024 0.000 1.331 217 A CA 0.548 52.574 52.037 -0.019 0.000 0.935 217 A CB -0.670 18.317 19.000 -0.021 0.000 1.082 217 A HN 0.582 nan 8.150 nan 0.000 0.525 218 G N 1.444 110.231 108.800 -0.021 0.000 2.446 218 G HA2 -0.152 3.823 3.960 0.024 0.000 0.217 218 G HA3 -0.152 3.823 3.960 0.024 0.000 0.217 218 G C -0.325 174.558 174.900 -0.029 0.000 1.168 218 G CA 1.170 46.254 45.100 -0.026 0.000 0.771 218 G HN 0.501 nan 8.290 nan 0.000 0.551 219 P HA 0.066 nan 4.420 nan 0.000 0.225 219 P C 1.130 178.413 177.300 -0.030 0.000 1.148 219 P CA 0.518 63.601 63.100 -0.027 0.000 0.779 219 P CB 0.085 31.771 31.700 -0.024 0.000 0.780 220 L N -1.920 119.285 121.223 -0.030 0.000 2.606 220 L HA 0.116 4.470 4.340 0.024 0.000 0.147 220 L C 2.198 179.049 176.870 -0.033 0.000 1.620 220 L CA -0.431 54.391 54.840 -0.030 0.000 3.110 220 L CB -1.138 40.904 42.059 -0.029 0.000 3.027 220 L HN -0.271 nan 8.230 nan 0.000 0.899 221 L N -0.319 120.887 121.223 -0.027 0.000 2.187 221 L HA -0.165 4.190 4.340 0.024 0.000 0.213 221 L C 2.762 179.603 176.870 -0.047 0.000 1.100 221 L CA 1.240 56.065 54.840 -0.026 0.000 0.765 221 L CB -0.584 41.474 42.059 -0.000 0.000 0.904 221 L HN 0.416 nan 8.230 nan 0.000 0.437 222 R N 0.010 120.481 120.500 -0.049 0.000 2.120 222 R HA -0.122 4.232 4.340 0.024 0.000 0.234 222 R C 2.599 178.855 176.300 -0.074 0.000 1.123 222 R CA 1.526 57.589 56.100 -0.061 0.000 0.975 222 R CB -0.346 29.922 30.300 -0.054 0.000 0.866 222 R HN 0.477 nan 8.270 nan 0.000 0.446 223 S N 0.193 115.854 115.700 -0.066 0.000 2.423 223 S HA -0.018 4.466 4.470 0.024 0.000 0.231 223 S C 1.808 176.352 174.600 -0.093 0.000 1.014 223 S CA 0.878 59.036 58.200 -0.070 0.000 0.965 223 S CB 0.208 63.376 63.200 -0.055 0.000 0.785 223 S HN 0.316 nan 8.310 nan 0.000 0.495 224 A N 0.123 122.880 122.820 -0.106 0.000 2.387 224 A HA 0.594 4.929 4.320 0.024 0.000 0.234 224 A C 0.304 177.752 177.584 -0.226 0.000 1.253 224 A CA -0.439 51.513 52.037 -0.141 0.000 0.894 224 A CB -0.183 18.752 19.000 -0.109 0.000 0.963 224 A HN 0.457 nan 8.150 nan 0.000 0.508 225 L N 1.212 122.298 121.223 -0.227 0.000 2.312 225 L HA 0.533 4.887 4.340 0.024 0.000 0.281 225 L C -2.434 174.210 176.870 -0.375 0.000 1.070 225 L CA -1.781 52.854 54.840 -0.342 0.000 0.805 225 L CB 0.987 42.932 42.059 -0.190 0.000 1.174 225 L HN 0.013 nan 8.230 nan 0.000 0.434 226 P HA 0.367 nan 4.420 nan 0.000 0.276 226 P C -1.266 175.914 177.300 -0.201 0.000 1.252 226 P CA -0.599 62.231 63.100 -0.450 0.000 0.802 226 P CB 0.668 31.967 31.700 -0.669 0.000 1.035 227 A N 0.930 123.706 122.820 -0.072 0.000 2.498 227 A HA 0.447 4.782 4.320 0.024 0.000 0.239 227 A C 1.436 179.098 177.584 0.130 0.000 1.068 227 A CA 0.766 52.814 52.037 0.018 0.000 0.766 227 A CB -1.292 17.711 19.000 0.005 0.000 1.003 227 A HN 0.866 nan 8.150 nan 0.000 0.497 228 G N 0.443 109.321 108.800 0.130 0.000 2.268 228 G HA2 -0.241 3.734 3.960 0.024 0.000 0.240 228 G HA3 -0.241 3.734 3.960 0.024 0.000 0.240 228 G C 0.073 175.093 174.900 0.199 0.000 1.010 228 G CA 0.272 45.460 45.100 0.147 0.000 0.618 228 G HN 0.773 nan 8.290 nan 0.000 0.516 229 W N 0.676 121.943 121.300 -0.056 0.000 2.150 229 W HA 0.654 5.325 4.660 0.018 0.000 0.341 229 W C 0.624 177.150 176.519 0.013 0.000 1.276 229 W CA -0.668 56.644 57.345 -0.056 0.000 1.238 229 W CB 0.091 29.468 29.460 -0.138 0.000 1.128 229 W HN 0.146 nan 8.180 nan 0.000 0.581 230 F N 3.994 123.985 119.950 0.068 0.000 2.399 230 F HA 0.571 5.112 4.527 0.023 0.000 0.334 230 F C -0.706 175.146 175.800 0.086 0.000 1.097 230 F CA -1.098 56.928 58.000 0.043 0.000 1.076 230 F CB 0.627 39.617 39.000 -0.017 0.000 1.162 230 F HN 0.094 nan 8.300 nan 0.000 0.495 231 I N 5.026 125.153 120.570 -0.739 0.000 2.586 231 I HA 0.642 4.827 4.170 0.024 0.000 0.288 231 I C -1.750 173.982 176.117 -0.643 0.000 1.147 231 I CA -0.306 60.739 61.300 -0.426 0.000 1.047 231 I CB 1.587 39.491 38.000 -0.159 0.000 1.244 231 I HN 0.724 nan 8.210 nan 0.000 0.429 232 A N 5.773 128.415 122.820 -0.296 0.000 2.340 232 A HA 0.827 5.162 4.320 0.024 0.000 0.297 232 A C -1.422 176.165 177.584 0.005 0.000 1.195 232 A CA -0.353 51.617 52.037 -0.111 0.000 0.769 232 A CB 0.501 19.593 19.000 0.154 0.000 1.163 232 A HN 0.713 nan 8.150 nan 0.000 0.472 233 D N 0.928 121.321 120.400 -0.011 0.000 2.652 233 D HA 0.787 5.442 4.640 0.024 0.000 0.285 233 D C -0.908 175.397 176.300 0.008 0.000 1.173 233 D CA -0.730 53.272 54.000 0.004 0.000 0.981 233 D CB 1.106 41.897 40.800 -0.015 0.000 1.440 233 D HN 0.233 nan 8.370 nan 0.000 0.485 234 K N -0.178 120.222 120.400 -0.000 0.000 2.616 234 K HA 0.480 4.814 4.320 0.024 0.000 0.255 234 K C -1.209 175.385 176.600 -0.009 0.000 0.995 234 K CA -0.337 55.949 56.287 -0.002 0.000 0.860 234 K CB 1.427 33.928 32.500 0.002 0.000 1.264 234 K HN 0.618 nan 8.250 nan 0.000 0.451 235 S N 1.272 116.968 115.700 -0.006 0.000 2.693 235 S HA 0.899 5.383 4.470 0.024 0.000 0.276 235 S C 0.244 174.859 174.600 0.025 0.000 1.192 235 S CA -0.362 57.835 58.200 -0.006 0.000 0.994 235 S CB 1.584 64.777 63.200 -0.013 0.000 1.012 235 S HN 0.742 nan 8.310 nan 0.000 0.550 236 G N -0.933 107.892 108.800 0.042 0.000 2.719 236 G HA2 0.720 4.694 3.960 0.024 0.000 0.298 236 G HA3 0.720 4.694 3.960 0.024 0.000 0.298 236 G C -1.335 173.607 174.900 0.070 0.000 1.411 236 G CA -0.518 44.636 45.100 0.089 0.000 0.991 236 G HN 1.177 nan 8.290 nan 0.000 0.509 237 A N 0.227 123.080 122.820 0.056 0.000 2.486 237 A HA 1.022 5.357 4.320 0.024 0.000 0.300 237 A C 0.025 177.637 177.584 0.046 0.000 1.048 237 A CA -0.026 52.031 52.037 0.033 0.000 0.696 237 A CB 1.984 20.969 19.000 -0.024 0.000 1.278 237 A HN 2.058 nan 8.150 nan 0.000 0.405 241 R N 0.138 120.659 120.500 0.036 0.000 3.333 241 R HA -0.246 4.109 4.340 0.024 0.000 0.256 241 R C 0.677 177.007 176.300 0.051 0.000 1.010 241 R CA 0.890 57.013 56.100 0.039 0.000 0.680 241 R CB -1.917 28.405 30.300 0.037 0.000 1.102 241 R HN 1.002 nan 8.270 nan 0.000 0.440 242 G N -0.945 107.883 108.800 0.047 0.000 2.175 242 G HA2 -0.394 3.581 3.960 0.024 0.000 0.265 242 G HA3 -0.394 3.581 3.960 0.024 0.000 0.265 242 G C 0.163 175.106 174.900 0.072 0.000 0.979 242 G CA 0.504 45.636 45.100 0.053 0.000 0.663 242 G HN 0.462 nan 8.290 nan 0.000 0.533 243 S N -0.231 115.517 115.700 0.081 0.000 2.537 243 S HA 0.547 5.031 4.470 0.024 0.000 0.286 243 S C 0.453 175.114 174.600 0.101 0.000 1.299 243 S CA 0.464 58.730 58.200 0.111 0.000 1.067 243 S CB 1.444 64.709 63.200 0.110 0.000 0.864 243 S HN 0.801 nan 8.310 nan 0.000 0.494 244 R N 0.894 121.468 120.500 0.124 0.000 2.629 244 R HA 0.672 5.027 4.340 0.024 0.000 0.266 244 R C -0.569 175.801 176.300 0.117 0.000 1.051 244 R CA -0.004 56.152 56.100 0.093 0.000 0.895 244 R CB 1.393 31.724 30.300 0.050 0.000 1.246 244 R HN 0.832 nan 8.270 nan 0.000 0.459 245 G N 1.900 110.742 108.800 0.071 0.000 2.506 245 G HA2 0.599 4.574 3.960 0.024 0.000 0.292 245 G HA3 0.599 4.574 3.960 0.024 0.000 0.292 245 G C -1.861 172.957 174.900 -0.137 0.000 1.425 245 G CA -0.322 44.748 45.100 -0.050 0.000 0.788 245 G HN 0.685 nan 8.290 nan 0.000 0.490 246 I N -0.160 120.218 120.570 -0.321 0.000 2.785 246 I HA 0.595 4.779 4.170 0.024 0.000 0.293 246 I C -1.445 174.507 176.117 -0.274 0.000 1.446 246 I CA -1.318 59.856 61.300 -0.210 0.000 1.028 246 I CB 2.136 40.069 38.000 -0.112 0.000 1.349 246 I HN 0.747 nan 8.210 nan 0.000 0.438 247 I N 4.255 124.735 120.570 -0.150 0.000 2.509 247 I HA 0.995 5.180 4.170 0.024 0.000 0.293 247 I C -0.791 175.308 176.117 -0.029 0.000 1.020 247 I CA -0.409 60.831 61.300 -0.101 0.000 1.088 247 I CB 1.836 39.816 38.000 -0.034 0.000 1.267 247 I HN 0.631 nan 8.210 nan 0.000 0.430 248 A N 4.095 126.914 122.820 -0.001 0.000 2.606 248 A HA 0.920 5.254 4.320 0.024 0.000 0.293 248 A C -1.328 176.317 177.584 0.101 0.000 1.082 248 A CA -0.541 51.526 52.037 0.049 0.000 0.685 248 A CB 1.766 20.794 19.000 0.046 0.000 1.284 248 A HN 1.281 nan 8.150 nan 0.000 0.408 249 A N 1.412 124.328 122.820 0.160 0.000 2.310 249 A HA 0.720 5.055 4.320 0.024 0.000 0.304 249 A C -0.499 177.296 177.584 0.351 0.000 1.231 249 A CA -0.301 51.874 52.037 0.231 0.000 0.799 249 A CB -0.010 19.136 19.000 0.243 0.000 1.162 249 A HN 2.012 nan 8.150 nan 0.000 0.486 250 L N 0.273 121.709 121.223 0.355 0.000 2.403 250 L HA 1.106 5.461 4.340 0.024 0.000 0.253 250 L C -0.131 176.955 176.870 0.360 0.000 1.045 250 L CA -0.769 54.316 54.840 0.408 0.000 0.845 250 L CB 2.125 44.391 42.059 0.345 0.000 1.447 250 L HN 1.142 nan 8.230 nan 0.000 0.411 251 G N -0.103 108.770 108.800 0.122 0.000 2.355 251 G HA2 0.471 4.446 3.960 0.024 0.000 0.296 251 G HA3 0.471 4.446 3.960 0.024 0.000 0.296 251 G C -3.439 170.907 174.900 -0.924 0.000 1.507 251 G CA -0.581 44.315 45.100 -0.340 0.000 0.823 251 G HN 0.558 nan 8.290 nan 0.000 0.569 255 G N 1.100 109.865 108.800 -0.058 0.000 2.187 255 G HA2 -0.228 3.746 3.960 0.024 0.000 0.261 255 G HA3 -0.228 3.746 3.960 0.024 0.000 0.261 255 G C 0.413 175.301 174.900 -0.020 0.000 1.000 255 G CA 1.183 46.324 45.100 0.070 0.000 0.718 255 G HN 0.676 nan 8.290 nan 0.000 0.519 256 K N 0.658 120.968 120.400 -0.150 0.000 2.397 256 K HA 0.864 5.199 4.320 0.024 0.000 0.253 256 K C -2.592 173.834 176.600 -0.290 0.000 0.932 256 K CA -1.382 54.714 56.287 -0.318 0.000 0.795 256 K CB 2.270 34.638 32.500 -0.219 0.000 1.159 256 K HN 0.188 nan 8.250 nan 0.000 0.424 257 P HA 0.196 nan 4.420 nan 0.000 0.275 257 P C -0.000 177.272 177.300 -0.046 0.000 1.227 257 P CA 0.105 63.127 63.100 -0.129 0.000 0.781 257 P CB 1.406 32.993 31.700 -0.189 0.000 0.906 258 S N 1.588 117.345 115.700 0.095 0.000 2.820 258 S HA 0.278 4.762 4.470 0.024 0.000 0.265 258 S C 0.406 175.073 174.600 0.111 0.000 1.043 258 S CA -0.458 57.796 58.200 0.091 0.000 1.245 258 S CB 0.374 63.645 63.200 0.118 0.000 1.187 258 S HN 0.486 nan 8.310 nan 0.000 0.673 259 R N 0.418 121.028 120.500 0.182 0.000 2.594 259 R HA 0.545 4.899 4.340 0.024 0.000 0.265 259 R C -2.053 174.332 176.300 0.142 0.000 1.070 259 R CA -0.636 55.533 56.100 0.117 0.000 0.909 259 R CB 1.185 31.516 30.300 0.051 0.000 1.243 259 R HN 0.190 nan 8.270 nan 0.000 0.455 260 I N 3.877 124.483 120.570 0.060 0.000 2.377 260 I HA 0.396 4.580 4.170 0.024 0.000 0.293 260 I C -0.368 175.745 176.117 -0.006 0.000 0.987 260 I CA -0.716 60.611 61.300 0.045 0.000 1.185 260 I CB 1.708 39.718 38.000 0.017 0.000 1.341 260 I HN 0.293 nan 8.210 nan 0.000 0.455 261 V N 7.091 127.000 119.914 -0.008 0.000 2.540 261 V HA 0.530 4.665 4.120 0.024 0.000 0.302 261 V C -0.227 175.778 176.094 -0.148 0.000 1.035 261 V CA -0.678 61.560 62.300 -0.103 0.000 0.873 261 V CB 2.682 34.502 31.823 -0.005 0.000 0.992 261 V HN 0.433 nan 8.190 nan 0.000 0.428 262 V N 6.380 126.139 119.914 -0.259 0.000 2.525 262 V HA 0.577 4.711 4.120 0.024 0.000 0.299 262 V C -0.583 175.313 176.094 -0.330 0.000 1.034 262 V CA -0.330 61.805 62.300 -0.275 0.000 0.863 262 V CB 1.863 33.585 31.823 -0.170 0.000 0.999 262 V HN 0.712 nan 8.190 nan 0.000 0.423 263 I N 5.320 125.652 120.570 -0.396 0.000 2.499 263 I HA 0.571 4.755 4.170 0.024 0.000 0.288 263 I C -1.380 174.449 176.117 -0.480 0.000 1.048 263 I CA -0.572 60.564 61.300 -0.273 0.000 1.062 263 I CB 1.990 39.945 38.000 -0.075 0.000 1.238 263 I HN 0.452 nan 8.210 nan 0.000 0.426 264 Y N 2.990 123.125 120.300 -0.275 0.000 2.545 264 Y HA 0.716 5.281 4.550 0.025 0.000 0.348 264 Y C 0.166 175.784 175.900 -0.469 0.000 1.002 264 Y CA -0.841 57.029 58.100 -0.383 0.000 1.039 264 Y CB 2.536 40.652 38.460 -0.573 0.000 1.271 264 Y HN 0.443 nan 8.280 nan 0.000 0.467 265 T N 0.677 115.247 114.554 0.025 0.000 2.942 265 T HA 0.606 4.971 4.350 0.024 0.000 0.327 265 T C -1.546 173.309 174.700 0.258 0.000 1.360 265 T CA -0.361 61.822 62.100 0.137 0.000 1.055 265 T CB 1.541 70.463 68.868 0.089 0.000 1.261 265 T HN 0.766 nan 8.240 nan 0.000 0.485 266 T N 1.111 115.853 114.554 0.313 0.000 2.885 266 T HA 0.608 4.973 4.350 0.024 0.000 0.322 266 T C 0.747 175.543 174.700 0.160 0.000 1.387 266 T CA 0.972 63.205 62.100 0.222 0.000 1.041 266 T CB 0.823 69.832 68.868 0.235 0.000 1.287 266 T HN 1.962 nan 8.240 nan 0.000 0.491 267 G N 1.769 110.632 108.800 0.104 0.000 2.213 267 G HA2 -0.183 3.792 3.960 0.024 0.000 0.226 267 G HA3 -0.183 3.792 3.960 0.024 0.000 0.226 267 G C 0.387 175.326 174.900 0.065 0.000 0.992 267 G CA 0.499 45.644 45.100 0.075 0.000 0.632 267 G HN 1.219 nan 8.290 nan 0.000 0.511 268 S N -0.055 115.687 115.700 0.070 0.000 2.565 268 S HA 0.490 4.975 4.470 0.024 0.000 0.276 268 S C 1.223 175.848 174.600 0.041 0.000 1.326 268 S CA 0.470 58.703 58.200 0.054 0.000 1.045 268 S CB 1.048 64.281 63.200 0.055 0.000 0.918 268 S HN 0.402 nan 8.310 nan 0.000 0.505 269 Q N 2.013 121.832 119.800 0.033 0.000 2.319 269 Q HA 0.287 4.642 4.340 0.024 0.000 0.202 269 Q C 0.532 176.544 176.000 0.021 0.000 0.896 269 Q CA -0.247 55.571 55.803 0.025 0.000 0.942 269 Q CB 0.455 29.206 28.738 0.022 0.000 1.083 269 Q HN 0.755 nan 8.270 nan 0.000 0.510 270 A N 1.492 124.325 122.820 0.022 0.000 2.366 270 A HA 0.277 4.611 4.320 0.024 0.000 0.249 270 A C 0.742 178.334 177.584 0.014 0.000 1.084 270 A CA -0.275 51.772 52.037 0.017 0.000 0.794 270 A CB 0.215 19.226 19.000 0.017 0.000 1.034 270 A HN 0.297 nan 8.150 nan 0.000 0.491 271 T N -0.250 114.309 114.554 0.009 0.000 2.701 271 T HA 0.199 4.563 4.350 0.024 0.000 0.303 271 T C 1.310 176.012 174.700 0.004 0.000 1.030 271 T CA -0.244 61.859 62.100 0.005 0.000 1.010 271 T CB 0.241 69.110 68.868 0.002 0.000 1.007 271 T HN 0.464 nan 8.240 nan 0.000 0.532 272 M N 0.588 120.188 119.600 -0.000 0.000 2.159 272 M HA -0.082 4.413 4.480 0.024 0.000 0.263 272 M C 1.608 177.904 176.300 -0.006 0.000 1.063 272 M CA 1.555 56.853 55.300 -0.004 0.000 1.110 272 M CB -1.305 31.288 32.600 -0.012 0.000 1.374 272 M HN 0.682 nan 8.290 nan 0.000 0.411 273 D N 0.115 120.511 120.400 -0.007 0.000 2.117 273 D HA -0.144 4.510 4.640 0.024 0.000 0.197 273 D C 1.894 178.189 176.300 -0.009 0.000 0.987 273 D CA 1.166 55.160 54.000 -0.010 0.000 0.829 273 D CB -0.256 40.538 40.800 -0.009 0.000 0.961 273 D HN 0.487 nan 8.370 nan 0.000 0.460 274 E N 0.369 120.566 120.200 -0.005 0.000 2.106 274 E HA -0.084 4.280 4.350 0.024 0.000 0.192 274 E C 2.229 178.827 176.600 -0.003 0.000 0.984 274 E CA 0.510 56.908 56.400 -0.004 0.000 0.806 274 E CB 0.079 29.779 29.700 0.000 0.000 0.750 274 E HN 0.199 nan 8.360 nan 0.000 0.458 275 R N 0.743 121.244 120.500 0.001 0.000 2.066 275 R HA -0.118 4.237 4.340 0.024 0.000 0.232 275 R C 1.822 178.120 176.300 -0.003 0.000 1.131 275 R CA 1.454 57.557 56.100 0.005 0.000 0.955 275 R CB -0.068 30.239 30.300 0.013 0.000 0.851 275 R HN 0.107 nan 8.270 nan 0.000 0.432 276 D N -0.143 120.253 120.400 -0.008 0.000 2.178 276 D HA -0.147 4.508 4.640 0.024 0.000 0.201 276 D C 1.798 178.087 176.300 -0.018 0.000 0.980 276 D CA 0.931 54.922 54.000 -0.014 0.000 0.842 276 D CB -0.120 40.669 40.800 -0.017 0.000 0.948 276 D HN 0.150 nan 8.370 nan 0.000 0.472 277 R N 0.351 120.840 120.500 -0.018 0.000 2.075 277 R HA -0.115 4.240 4.340 0.024 0.000 0.232 277 R C 1.946 178.231 176.300 -0.025 0.000 1.126 277 R CA 1.047 57.134 56.100 -0.022 0.000 0.963 277 R CB 0.151 30.439 30.300 -0.019 0.000 0.858 277 R HN 0.044 nan 8.270 nan 0.000 0.435 278 Q N 0.488 120.275 119.800 -0.022 0.000 2.079 278 Q HA -0.122 4.233 4.340 0.024 0.000 0.200 278 Q C 2.200 178.181 176.000 -0.031 0.000 0.974 278 Q CA 1.380 57.166 55.803 -0.028 0.000 0.840 278 Q CB -0.151 28.574 28.738 -0.022 0.000 0.898 278 Q HN 0.470 nan 8.270 nan 0.000 0.430 279 I N 0.550 121.107 120.570 -0.022 0.000 2.315 279 I HA -0.234 3.951 4.170 0.024 0.000 0.248 279 I C 2.257 178.365 176.117 -0.016 0.000 1.117 279 I CA 0.976 62.267 61.300 -0.017 0.000 1.404 279 I CB -0.397 37.593 38.000 -0.017 0.000 1.071 279 I HN 0.052 nan 8.210 nan 0.000 0.419 280 A N 0.308 123.113 122.820 -0.024 0.000 1.930 280 A HA -0.226 4.109 4.320 0.024 0.000 0.217 280 A C 2.180 179.743 177.584 -0.035 0.000 1.175 280 A CA 1.684 53.703 52.037 -0.030 0.000 0.627 280 A CB -0.467 18.512 19.000 -0.035 0.000 0.815 280 A HN 0.359 nan 8.150 nan 0.000 0.443 281 E N -0.181 119.997 120.200 -0.037 0.000 2.106 281 E HA -0.080 4.284 4.350 0.024 0.000 0.192 281 E C 1.770 178.344 176.600 -0.044 0.000 0.984 281 E CA 1.039 57.413 56.400 -0.043 0.000 0.806 281 E CB -0.218 29.455 29.700 -0.045 0.000 0.750 281 E HN 0.699 nan 8.360 nan 0.000 0.458 282 I N -0.197 120.345 120.570 -0.047 0.000 2.252 282 I HA -0.176 4.008 4.170 0.024 0.000 0.245 282 I C 2.365 178.489 176.117 0.011 0.000 1.102 282 I CA 1.149 62.413 61.300 -0.060 0.000 1.385 282 I CB -0.484 37.477 38.000 -0.066 0.000 1.064 282 I HN 0.206 nan 8.210 nan 0.000 0.414 283 G N 0.478 109.295 108.800 0.029 0.000 2.422 283 G HA2 -0.184 3.790 3.960 0.024 0.000 0.218 283 G HA3 -0.184 3.790 3.960 0.024 0.000 0.218 283 G C 1.860 176.764 174.900 0.007 0.000 1.140 283 G CA 0.785 45.914 45.100 0.050 0.000 0.775 283 G HN 0.483 nan 8.290 nan 0.000 0.545 284 A N 0.632 123.433 122.820 -0.032 0.000 1.898 284 A HA 0.014 4.348 4.320 0.024 0.000 0.216 284 A C 2.628 180.184 177.584 -0.046 0.000 1.181 284 A CA 2.226 54.222 52.037 -0.068 0.000 0.620 284 A CB -0.786 18.170 19.000 -0.073 0.000 0.819 284 A HN 0.421 nan 8.150 nan 0.000 0.442 285 S N -0.505 115.193 115.700 -0.003 0.000 2.383 285 S HA -0.107 4.377 4.470 0.024 0.000 0.227 285 S C 1.977 176.661 174.600 0.140 0.000 1.026 285 S CA 1.250 59.486 58.200 0.061 0.000 0.981 285 S CB -0.442 62.794 63.200 0.059 0.000 0.818 285 S HN 0.510 nan 8.310 nan 0.000 0.472 286 L N 1.381 122.691 121.223 0.145 0.000 2.046 286 L HA -0.068 4.287 4.340 0.024 0.000 0.208 286 L C 2.027 179.103 176.870 0.344 0.000 1.077 286 L CA 1.971 56.971 54.840 0.267 0.000 0.747 286 L CB -1.160 41.085 42.059 0.310 0.000 0.896 286 L HN 0.330 nan 8.230 nan 0.000 0.432 287 I N 0.595 121.269 120.570 0.173 0.000 2.163 287 I HA -0.283 3.901 4.170 0.024 0.000 0.240 287 I C 2.613 178.764 176.117 0.056 0.000 1.081 287 I CA 1.309 62.639 61.300 0.051 0.000 1.353 287 I CB -1.175 36.638 38.000 -0.311 0.000 1.054 287 I HN 0.364 nan 8.210 nan 0.000 0.407 288 K N 0.471 120.813 120.400 -0.097 0.000 2.059 288 K HA -0.213 4.122 4.320 0.024 0.000 0.212 288 K C 1.330 177.726 176.600 -0.341 0.000 1.050 288 K CA 1.557 57.676 56.287 -0.280 0.000 0.927 288 K CB -0.075 32.140 32.500 -0.475 0.000 0.714 288 K HN 0.441 nan 8.250 nan 0.000 0.447 289 H N -0.998 118.093 119.070 0.036 0.000 2.550 289 H HA -0.011 4.560 4.556 0.026 0.000 0.304 289 H C 0.217 175.639 175.328 0.157 0.000 1.086 289 H CA -0.402 55.630 56.048 -0.026 0.000 1.089 289 H CB -0.411 29.189 29.762 -0.271 0.000 1.528 289 H HN 0.335 nan 8.280 nan 0.000 0.539 290 W N 0.000 121.375 121.300 0.125 0.000 2.388 290 W HA 0.000 4.676 4.660 0.027 0.000 0.303 290 W CA 0.000 57.459 57.345 0.190 0.000 1.226 290 W CB 0.000 29.638 29.460 0.297 0.000 1.126 290 W HN 0.000 nan 8.180 nan 0.000 0.535