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 1zg4_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 NRQIAEIGAS 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 0.000 175.278 175.328 -0.083 0.000 0.993 26 H CA 0.000 56.023 56.048 -0.042 0.000 1.023 26 H CB 0.000 29.719 29.762 -0.071 0.000 1.292 27 P HA -0.038 nan 4.420 nan 0.000 0.229 27 P C 1.045 178.297 177.300 -0.079 0.000 1.160 27 P CA 0.669 63.664 63.100 -0.175 0.000 0.777 27 P CB 0.469 32.031 31.700 -0.229 0.000 0.814 28 E N -0.724 119.491 120.200 0.025 0.000 2.204 28 E HA -0.093 4.274 4.350 0.027 0.000 0.195 28 E C 1.579 178.137 176.600 -0.071 0.000 0.990 28 E CA 1.276 57.655 56.400 -0.035 0.000 0.821 28 E CB -1.035 28.505 29.700 -0.268 0.000 0.750 28 E HN 0.292 nan 8.360 nan 0.000 0.477 29 T N 1.534 116.062 114.554 -0.043 0.000 2.904 29 T HA 0.016 4.382 4.350 0.027 0.000 0.267 29 T C 2.042 176.617 174.700 -0.209 0.000 1.059 29 T CA 0.390 62.439 62.100 -0.086 0.000 1.137 29 T CB -0.014 68.841 68.868 -0.023 0.000 0.879 29 T HN 0.100 nan 8.240 nan 0.000 0.467 30 L N 0.684 121.820 121.223 -0.145 0.000 2.217 30 L HA -0.026 4.331 4.340 0.027 0.000 0.211 30 L C 2.560 179.322 176.870 -0.180 0.000 1.107 30 L CA 0.551 55.289 54.840 -0.170 0.000 0.783 30 L CB -0.639 41.417 42.059 -0.006 0.000 0.919 30 L HN 0.144 nan 8.230 nan 0.000 0.442 31 V N 0.350 120.198 119.914 -0.111 0.000 2.287 31 V HA -0.304 3.832 4.120 0.027 0.000 0.248 31 V C 2.610 178.626 176.094 -0.130 0.000 1.053 31 V CA 1.992 64.237 62.300 -0.091 0.000 1.027 31 V CB -0.437 31.356 31.823 -0.049 0.000 0.646 31 V HN 0.375 nan 8.190 nan 0.000 0.447 32 K N 0.210 120.523 120.400 -0.145 0.000 2.097 32 K HA -0.092 4.245 4.320 0.027 0.000 0.205 32 K C 1.813 178.270 176.600 -0.239 0.000 1.050 32 K CA 1.488 57.682 56.287 -0.155 0.000 0.938 32 K CB -0.603 31.823 32.500 -0.123 0.000 0.718 32 K HN 0.295 nan 8.250 nan 0.000 0.442 33 V N 1.559 121.248 119.914 -0.375 0.000 2.358 33 V HA -0.197 3.939 4.120 0.027 0.000 0.246 33 V C 2.503 178.283 176.094 -0.523 0.000 1.047 33 V CA 1.836 63.827 62.300 -0.516 0.000 1.035 33 V CB -0.523 30.826 31.823 -0.790 0.000 0.658 33 V HN 0.388 nan 8.190 nan 0.000 0.452 34 K N 0.455 120.555 120.400 -0.501 0.000 2.097 34 K HA -0.266 4.070 4.320 0.027 0.000 0.206 34 K C 1.902 178.421 176.600 -0.134 0.000 1.049 34 K CA 2.259 58.378 56.287 -0.281 0.000 0.933 34 K CB -0.438 31.996 32.500 -0.110 0.000 0.717 34 K HN 0.574 nan 8.250 nan 0.000 0.442 35 D N -0.027 120.297 120.400 -0.126 0.000 2.144 35 D HA -0.103 4.554 4.640 0.027 0.000 0.199 35 D C 1.690 177.949 176.300 -0.069 0.000 0.984 35 D CA 1.518 55.474 54.000 -0.074 0.000 0.834 35 D CB 0.013 40.773 40.800 -0.066 0.000 0.955 35 D HN 0.274 nan 8.370 nan 0.000 0.465 36 A N 0.581 123.338 122.820 -0.106 0.000 1.902 36 A HA -0.204 4.132 4.320 0.027 0.000 0.217 36 A C 2.097 179.656 177.584 -0.041 0.000 1.181 36 A CA 1.634 53.624 52.037 -0.078 0.000 0.623 36 A CB -0.671 18.265 19.000 -0.107 0.000 0.818 36 A HN 0.351 nan 8.150 nan 0.000 0.443 37 E N -0.142 120.029 120.200 -0.048 0.000 2.118 37 E HA -0.216 4.150 4.350 0.027 0.000 0.195 37 E C 1.415 178.031 176.600 0.027 0.000 0.992 37 E CA 1.276 57.690 56.400 0.023 0.000 0.804 37 E CB -0.298 29.448 29.700 0.077 0.000 0.741 37 E HN 0.549 nan 8.360 nan 0.000 0.458 38 D N 0.716 121.120 120.400 0.007 0.000 2.097 38 D HA -0.132 4.524 4.640 0.027 0.000 0.195 38 D C 2.100 178.405 176.300 0.009 0.000 0.989 38 D CA 0.914 54.922 54.000 0.013 0.000 0.827 38 D CB -0.158 40.644 40.800 0.004 0.000 0.966 38 D HN 0.129 nan 8.370 nan 0.000 0.456 39 Q N -0.135 119.664 119.800 -0.002 0.000 2.119 39 Q HA -0.025 4.332 4.340 0.027 0.000 0.201 39 Q C 2.374 178.379 176.000 0.008 0.000 0.972 39 Q CA 0.641 56.443 55.803 -0.001 0.000 0.847 39 Q CB 0.041 28.773 28.738 -0.011 0.000 0.903 39 Q HN 0.385 nan 8.270 nan 0.000 0.433 40 L N -1.020 120.212 121.223 0.014 0.000 2.477 40 L HA 0.167 4.523 4.340 0.027 0.000 0.220 40 L C 1.032 177.922 176.870 0.034 0.000 1.106 40 L CA 0.393 55.247 54.840 0.024 0.000 0.851 40 L CB -0.099 41.980 42.059 0.032 0.000 0.994 40 L HN 0.289 nan 8.230 nan 0.000 0.462 41 G N 1.083 109.905 108.800 0.036 0.000 2.246 41 G HA2 -0.125 3.851 3.960 0.027 0.000 0.273 41 G HA3 -0.125 3.851 3.960 0.027 0.000 0.273 41 G C 0.057 174.989 174.900 0.055 0.000 1.055 41 G CA 0.337 45.461 45.100 0.041 0.000 0.851 41 G HN 0.607 nan 8.290 nan 0.000 0.500 42 A N -0.988 121.876 122.820 0.074 0.000 2.609 42 A HA 0.859 5.196 4.320 0.027 0.000 0.291 42 A C 0.068 177.740 177.584 0.147 0.000 1.096 42 A CA -0.708 51.389 52.037 0.101 0.000 0.684 42 A CB 0.989 20.052 19.000 0.104 0.000 1.282 42 A HN 0.557 nan 8.150 nan 0.000 0.412 43 R N 0.020 120.636 120.500 0.193 0.000 2.491 43 R HA 0.464 4.821 4.340 0.027 0.000 0.283 43 R C -0.960 175.583 176.300 0.405 0.000 1.072 43 R CA -0.114 56.166 56.100 0.300 0.000 1.048 43 R CB 0.760 31.238 30.300 0.298 0.000 0.983 43 R HN 0.367 nan 8.270 nan 0.000 0.450 44 V N 1.862 122.015 119.914 0.399 0.000 2.487 44 V HA 0.466 4.603 4.120 0.027 0.000 0.298 44 V C 0.357 176.662 176.094 0.352 0.000 1.028 44 V CA -0.792 61.660 62.300 0.254 0.000 0.860 44 V CB 1.992 33.859 31.823 0.074 0.000 0.991 44 V HN 0.955 nan 8.190 nan 0.000 0.427 45 G N 2.985 111.758 108.800 -0.045 0.000 2.379 45 G HA2 0.616 4.592 3.960 0.027 0.000 0.327 45 G HA3 0.616 4.592 3.960 0.027 0.000 0.327 45 G C -1.763 173.183 174.900 0.076 0.000 1.145 45 G CA -0.421 44.682 45.100 0.006 0.000 0.905 45 G HN 0.648 nan 8.290 nan 0.000 0.466 46 Y N 1.969 122.317 120.300 0.080 0.000 2.470 46 Y HA 0.712 5.276 4.550 0.023 0.000 0.341 46 Y C -1.303 174.637 175.900 0.066 0.000 1.021 46 Y CA -1.200 56.919 58.100 0.033 0.000 1.025 46 Y CB 1.966 40.446 38.460 0.034 0.000 1.266 46 Y HN 0.608 nan 8.280 nan 0.000 0.448 47 I N 4.419 124.640 120.570 -0.582 0.000 2.802 47 I HA 0.449 4.635 4.170 0.027 0.000 0.298 47 I C -1.673 174.057 176.117 -0.646 0.000 1.176 47 I CA -0.498 60.523 61.300 -0.465 0.000 1.025 47 I CB 2.257 40.160 38.000 -0.161 0.000 1.243 47 I HN 0.749 nan 8.210 nan 0.000 0.424 48 E N 6.160 126.121 120.200 -0.398 0.000 2.218 48 E HA 0.518 4.884 4.350 0.027 0.000 0.263 48 E C -1.665 174.856 176.600 -0.132 0.000 0.879 48 E CA -0.633 55.624 56.400 -0.239 0.000 0.762 48 E CB 2.602 32.226 29.700 -0.127 0.000 1.166 48 E HN 0.383 nan 8.360 nan 0.000 0.415 49 L N 2.970 124.130 121.223 -0.105 0.000 2.385 49 L HA 0.384 4.741 4.340 0.027 0.000 0.273 49 L C -0.978 175.855 176.870 -0.062 0.000 0.990 49 L CA -0.620 54.177 54.840 -0.071 0.000 0.821 49 L CB 1.823 43.849 42.059 -0.054 0.000 1.279 49 L HN 0.398 nan 8.230 nan 0.000 0.412 50 D N 2.643 123.005 120.400 -0.063 0.000 2.383 50 D HA 0.072 4.728 4.640 0.027 0.000 0.252 50 D C 0.880 177.160 176.300 -0.032 0.000 1.166 50 D CA -0.074 53.891 54.000 -0.059 0.000 0.879 50 D CB 1.134 41.897 40.800 -0.062 0.000 1.164 50 D HN 0.537 nan 8.370 nan 0.000 0.462 51 L N 4.957 126.170 121.223 -0.016 0.000 2.056 51 L HA -0.085 4.271 4.340 0.027 0.000 0.207 51 L C 1.724 178.585 176.870 -0.016 0.000 1.078 51 L CA 1.657 56.494 54.840 -0.006 0.000 0.749 51 L CB -0.956 41.107 42.059 0.008 0.000 0.901 51 L HN 0.675 nan 8.230 nan 0.000 0.433 52 N N -1.161 117.526 118.700 -0.021 0.000 2.039 52 N HA -0.200 4.557 4.740 0.027 0.000 0.193 52 N C 1.760 177.256 175.510 -0.024 0.000 1.044 52 N CA 1.969 55.005 53.050 -0.024 0.000 0.847 52 N CB 0.039 38.511 38.487 -0.025 0.000 1.030 52 N HN 0.531 nan 8.380 nan 0.000 0.422 53 S N -1.344 114.340 115.700 -0.027 0.000 2.486 53 S HA 0.236 4.723 4.470 0.027 0.000 0.220 53 S C 1.437 176.021 174.600 -0.027 0.000 1.011 53 S CA 0.845 59.029 58.200 -0.027 0.000 0.921 53 S CB 0.341 63.524 63.200 -0.028 0.000 0.785 53 S HN 0.599 nan 8.310 nan 0.000 0.517 54 G N 1.584 110.367 108.800 -0.028 0.000 2.159 54 G HA2 -0.308 3.668 3.960 0.027 0.000 0.256 54 G HA3 -0.308 3.668 3.960 0.027 0.000 0.256 54 G C -0.056 174.825 174.900 -0.031 0.000 0.977 54 G CA 0.383 45.466 45.100 -0.028 0.000 0.652 54 G HN 0.820 nan 8.290 nan 0.000 0.531 55 K N 0.629 121.008 120.400 -0.034 0.000 2.350 55 K HA 0.490 4.826 4.320 0.027 0.000 0.279 55 K C 0.611 177.188 176.600 -0.039 0.000 1.027 55 K CA -0.726 55.541 56.287 -0.034 0.000 0.969 55 K CB 0.180 32.658 32.500 -0.036 0.000 0.954 55 K HN 0.227 nan 8.250 nan 0.000 0.474 56 I N 6.738 127.289 120.570 -0.032 0.000 2.436 56 I HA -0.058 4.128 4.170 0.027 0.000 0.289 56 I C 1.071 177.170 176.117 -0.030 0.000 1.083 56 I CA -0.103 61.178 61.300 -0.032 0.000 1.372 56 I CB 0.650 38.638 38.000 -0.020 0.000 1.408 56 I HN 0.690 nan 8.210 nan 0.000 0.516 57 L N 4.959 126.158 121.223 -0.040 0.000 2.202 57 L HA 0.217 4.573 4.340 0.027 0.000 0.205 57 L C 0.416 177.290 176.870 0.007 0.000 1.083 57 L CA 0.753 55.573 54.840 -0.034 0.000 0.790 57 L CB -0.063 41.953 42.059 -0.070 0.000 0.942 57 L HN 0.574 nan 8.230 nan 0.000 0.452 58 E N -0.183 120.038 120.200 0.033 0.000 2.363 58 E HA 0.428 4.795 4.350 0.027 0.000 0.281 58 E C -1.323 175.360 176.600 0.138 0.000 0.953 58 E CA -0.168 56.305 56.400 0.121 0.000 0.778 58 E CB 2.491 32.341 29.700 0.249 0.000 1.220 58 E HN 0.013 nan 8.360 nan 0.000 0.431 59 S N 1.156 116.980 115.700 0.206 0.000 2.570 59 S HA 0.828 5.314 4.470 0.027 0.000 0.270 59 S C -1.462 173.353 174.600 0.358 0.000 1.149 59 S CA -0.803 57.532 58.200 0.226 0.000 0.837 59 S CB 1.525 64.787 63.200 0.103 0.000 1.124 59 S HN 0.376 nan 8.310 nan 0.000 0.465 60 F N 2.039 122.105 119.950 0.194 0.000 2.588 60 F HA 0.573 5.114 4.527 0.023 0.000 0.318 60 F C 0.198 176.099 175.800 0.167 0.000 1.155 60 F CA -0.478 57.618 58.000 0.160 0.000 0.967 60 F CB 1.606 40.702 39.000 0.160 0.000 1.236 60 F HN 0.927 nan 8.300 nan 0.000 0.455 61 R N 3.955 124.392 120.500 -0.104 0.000 3.301 61 R HA -0.162 4.194 4.340 0.027 0.000 0.249 61 R C -2.184 174.228 176.300 0.186 0.000 0.964 61 R CA 0.620 56.756 56.100 0.060 0.000 0.653 61 R CB -1.207 29.229 30.300 0.227 0.000 1.043 61 R HN 0.469 nan 8.270 nan 0.000 0.454 62 P HA -0.141 nan 4.420 nan 0.000 0.226 62 P C 0.143 177.516 177.300 0.122 0.000 1.153 62 P CA 1.226 64.401 63.100 0.124 0.000 0.777 62 P CB 0.315 32.058 31.700 0.072 0.000 0.794 63 E N -0.321 119.937 120.200 0.097 0.000 2.789 63 E HA 0.151 4.517 4.350 0.027 0.000 0.208 63 E C -0.081 176.559 176.600 0.066 0.000 0.988 63 E CA -0.168 56.276 56.400 0.073 0.000 1.092 63 E CB 0.496 30.215 29.700 0.033 0.000 1.066 63 E HN 0.432 nan 8.360 nan 0.000 0.465 64 E N 1.219 121.488 120.200 0.115 0.000 2.283 64 E HA 0.345 4.711 4.350 0.027 0.000 0.271 64 E C -0.115 176.492 176.600 0.012 0.000 1.031 64 E CA -0.516 55.895 56.400 0.018 0.000 0.868 64 E CB 1.572 31.242 29.700 -0.051 0.000 1.094 64 E HN -0.043 nan 8.360 nan 0.000 0.401 65 R N 1.426 121.835 120.500 -0.151 0.000 2.349 65 R HA 0.422 4.779 4.340 0.027 0.000 0.299 65 R C -0.872 175.226 176.300 -0.337 0.000 1.027 65 R CA -0.208 55.823 56.100 -0.115 0.000 0.958 65 R CB 0.599 30.840 30.300 -0.099 0.000 1.047 65 R HN 0.324 nan 8.270 nan 0.000 0.468 66 F N 2.359 122.220 119.950 -0.149 0.000 2.576 66 F HA 0.376 4.919 4.527 0.027 0.000 0.313 66 F C -1.988 173.625 175.800 -0.312 0.000 1.078 66 F CA -2.923 54.945 58.000 -0.219 0.000 0.921 66 F CB 1.743 40.570 39.000 -0.288 0.000 1.232 66 F HN 0.328 nan 8.300 nan 0.000 0.459 67 P HA 0.153 nan 4.420 nan 0.000 0.267 67 P C 0.478 177.687 177.300 -0.152 0.000 1.205 67 P CA 0.145 63.207 63.100 -0.064 0.000 0.765 67 P CB 0.595 32.302 31.700 0.011 0.000 0.828 68 M N 1.896 121.435 119.600 -0.103 0.000 2.254 68 M HA -0.109 4.387 4.480 0.027 0.000 0.265 68 M C 1.072 177.491 176.300 0.198 0.000 1.066 68 M CA 1.372 56.685 55.300 0.021 0.000 1.123 68 M CB -0.571 32.095 32.600 0.110 0.000 1.388 68 M HN 0.408 nan 8.290 nan 0.000 0.425 69 M N -1.397 118.296 119.600 0.155 0.000 7.319 69 M HA -0.360 4.136 4.480 0.027 0.000 0.091 69 M C 1.101 177.588 176.300 0.313 0.000 0.480 69 M CA 1.288 56.705 55.300 0.195 0.000 1.311 69 M CB -1.416 31.283 32.600 0.165 0.000 0.421 69 M HN 0.012 nan 8.290 nan 0.000 0.164 70 S N -0.095 115.748 115.700 0.238 0.000 2.547 70 S HA -0.081 4.405 4.470 0.027 0.000 0.235 70 S C 1.579 176.233 174.600 0.091 0.000 0.980 70 S CA 1.448 59.751 58.200 0.172 0.000 0.941 70 S CB -0.806 62.444 63.200 0.084 0.000 0.763 70 S HN 0.783 nan 8.310 nan 0.000 0.532 71 T N 0.277 114.938 114.554 0.179 0.000 3.025 71 T HA -0.113 4.253 4.350 0.027 0.000 0.270 71 T C 1.500 176.281 174.700 0.135 0.000 1.126 71 T CA 0.791 62.977 62.100 0.145 0.000 1.105 71 T CB -0.829 68.176 68.868 0.230 0.000 0.884 71 T HN 0.592 nan 8.240 nan 0.000 0.522 72 F N 1.801 121.800 119.950 0.083 0.000 2.451 72 F HA 0.272 4.815 4.527 0.027 0.000 0.299 72 F C 1.859 177.683 175.800 0.040 0.000 1.101 72 F CA 0.157 58.192 58.000 0.059 0.000 1.436 72 F CB -0.479 38.538 39.000 0.029 0.000 1.074 72 F HN 0.030 nan 8.300 nan 0.000 0.553 73 K N 0.812 120.740 120.400 -0.785 0.000 2.209 73 K HA -0.062 4.274 4.320 0.027 0.000 0.204 73 K C 2.049 178.458 176.600 -0.319 0.000 1.048 73 K CA 1.225 57.037 56.287 -0.792 0.000 0.940 73 K CB -0.321 31.810 32.500 -0.615 0.000 0.729 73 K HN 0.285 nan 8.250 nan 0.000 0.451 74 V N 1.783 121.612 119.914 -0.142 0.000 2.358 74 V HA -0.225 3.911 4.120 0.027 0.000 0.246 74 V C 2.089 178.202 176.094 0.033 0.000 1.047 74 V CA 1.556 63.849 62.300 -0.011 0.000 1.035 74 V CB -0.393 31.457 31.823 0.045 0.000 0.658 74 V HN 0.290 nan 8.190 nan 0.000 0.452 75 L N -0.705 120.553 121.223 0.058 0.000 2.093 75 L HA -0.163 4.193 4.340 0.027 0.000 0.208 75 L C 2.471 179.382 176.870 0.068 0.000 1.085 75 L CA 1.141 56.063 54.840 0.136 0.000 0.755 75 L CB -0.695 41.489 42.059 0.208 0.000 0.904 75 L HN 0.358 nan 8.230 nan 0.000 0.435 76 L N -0.209 121.012 121.223 -0.004 0.000 2.017 76 L HA -0.185 4.171 4.340 0.027 0.000 0.208 76 L C 2.420 179.229 176.870 -0.101 0.000 1.073 76 L CA 1.845 56.654 54.840 -0.051 0.000 0.745 76 L CB -0.649 41.354 42.059 -0.094 0.000 0.894 76 L HN 0.209 nan 8.230 nan 0.000 0.432 77 c N 0.256 118.806 118.600 -0.083 0.000 2.448 77 c HA 0.089 4.675 4.570 0.027 0.000 0.280 77 c C 2.738 176.852 174.090 0.040 0.000 1.398 77 c CA 0.313 56.625 56.329 -0.028 0.000 1.774 77 c CB -1.851 40.640 42.510 -0.032 0.000 1.888 77 c HN 0.777 nan 8.230 nan 0.000 0.519 78 G N 0.752 109.574 108.800 0.037 0.000 2.418 78 G HA2 -0.076 3.900 3.960 0.027 0.000 0.217 78 G HA3 -0.076 3.900 3.960 0.027 0.000 0.217 78 G C 1.878 176.687 174.900 -0.152 0.000 1.158 78 G CA 1.028 46.162 45.100 0.056 0.000 0.771 78 G HN 0.580 nan 8.290 nan 0.000 0.545 79 A N 0.156 122.672 122.820 -0.508 0.000 1.902 79 A HA 0.062 4.398 4.320 0.027 0.000 0.217 79 A C 2.613 179.947 177.584 -0.416 0.000 1.181 79 A CA 1.862 53.290 52.037 -1.014 0.000 0.623 79 A CB -0.683 17.718 19.000 -0.997 0.000 0.818 79 A HN 0.263 nan 8.150 nan 0.000 0.443 80 V N 0.113 119.897 119.914 -0.216 0.000 2.343 80 V HA -0.262 3.874 4.120 0.027 0.000 0.247 80 V C 2.526 178.601 176.094 -0.031 0.000 1.051 80 V CA 1.993 64.237 62.300 -0.093 0.000 1.036 80 V CB -0.745 31.048 31.823 -0.050 0.000 0.654 80 V HN 0.570 nan 8.190 nan 0.000 0.451 81 L N -0.181 121.049 121.223 0.010 0.000 2.201 81 L HA -0.120 4.236 4.340 0.027 0.000 0.212 81 L C 2.642 179.532 176.870 0.033 0.000 1.105 81 L CA 1.513 56.386 54.840 0.054 0.000 0.775 81 L CB -0.519 41.596 42.059 0.093 0.000 0.913 81 L HN 0.390 nan 8.230 nan 0.000 0.440 82 S N 0.001 115.706 115.700 0.009 0.000 2.383 82 S HA -0.129 4.357 4.470 0.027 0.000 0.227 82 S C 2.134 176.757 174.600 0.038 0.000 1.026 82 S CA 0.937 59.171 58.200 0.057 0.000 0.981 82 S CB -0.008 63.269 63.200 0.129 0.000 0.818 82 S HN 0.348 nan 8.310 nan 0.000 0.472 83 R N 0.268 120.767 120.500 -0.002 0.000 2.075 83 R HA 0.043 4.399 4.340 0.027 0.000 0.232 83 R C 2.253 178.564 176.300 0.019 0.000 1.126 83 R CA 1.649 57.753 56.100 0.007 0.000 0.963 83 R CB -0.505 29.786 30.300 -0.016 0.000 0.858 83 R HN 0.468 nan 8.270 nan 0.000 0.435 84 I N 1.102 121.684 120.570 0.020 0.000 2.179 84 I HA -0.268 3.919 4.170 0.027 0.000 0.242 84 I C 1.586 177.720 176.117 0.027 0.000 1.088 84 I CA 1.289 62.606 61.300 0.027 0.000 1.357 84 I CB -0.341 37.681 38.000 0.038 0.000 1.051 84 I HN 0.057 nan 8.210 nan 0.000 0.409 85 D N 1.071 121.490 120.400 0.031 0.000 2.182 85 D HA -0.147 4.509 4.640 0.027 0.000 0.201 85 D C 1.940 178.259 176.300 0.031 0.000 0.986 85 D CA 1.484 55.503 54.000 0.031 0.000 0.847 85 D CB -0.085 40.739 40.800 0.040 0.000 0.942 85 D HN 0.385 nan 8.370 nan 0.000 0.467 86 A N -0.798 122.043 122.820 0.035 0.000 2.275 86 A HA 0.466 4.803 4.320 0.027 0.000 0.212 86 A C 1.758 179.358 177.584 0.028 0.000 1.201 86 A CA 0.899 52.957 52.037 0.034 0.000 0.843 86 A CB -0.056 18.970 19.000 0.042 0.000 0.873 86 A HN 0.218 nan 8.150 nan 0.000 0.492 87 G N -0.866 107.949 108.800 0.025 0.000 2.179 87 G HA2 -0.326 3.650 3.960 0.027 0.000 0.260 87 G HA3 -0.326 3.650 3.960 0.027 0.000 0.260 87 G C 0.628 175.541 174.900 0.021 0.000 0.977 87 G CA 0.647 45.760 45.100 0.022 0.000 0.641 87 G HN 0.570 nan 8.290 nan 0.000 0.533 88 Q N -0.466 119.347 119.800 0.022 0.000 2.360 88 Q HA 0.407 4.763 4.340 0.027 0.000 0.202 88 Q C 0.633 176.644 176.000 0.019 0.000 0.915 88 Q CA 0.993 56.808 55.803 0.021 0.000 0.943 88 Q CB 0.502 29.253 28.738 0.023 0.000 1.064 88 Q HN 0.592 nan 8.270 nan 0.000 0.511 89 E N -0.453 119.758 120.200 0.019 0.000 2.407 89 E HA 0.220 4.587 4.350 0.027 0.000 0.279 89 E C -1.801 174.812 176.600 0.021 0.000 1.012 89 E CA -0.545 55.866 56.400 0.018 0.000 0.800 89 E CB 1.269 30.977 29.700 0.013 0.000 1.276 89 E HN -0.233 nan 8.360 nan 0.000 0.452 90 Q N 2.597 122.410 119.800 0.022 0.000 2.337 90 Q HA 0.378 4.734 4.340 0.027 0.000 0.270 90 Q C 0.444 176.462 176.000 0.031 0.000 1.043 90 Q CA -0.441 55.377 55.803 0.025 0.000 0.794 90 Q CB 1.945 30.695 28.738 0.020 0.000 1.281 90 Q HN 0.801 nan 8.270 nan 0.000 0.446 91 L N 0.755 122.003 121.223 0.042 0.000 2.191 91 L HA -0.114 4.243 4.340 0.027 0.000 0.212 91 L C 1.622 178.516 176.870 0.041 0.000 1.103 91 L CA 1.557 56.434 54.840 0.060 0.000 0.769 91 L CB 0.039 42.146 42.059 0.080 0.000 0.908 91 L HN 0.743 nan 8.230 nan 0.000 0.438 92 G N -0.837 107.979 108.800 0.027 0.000 2.880 92 G HA2 -0.078 3.898 3.960 0.027 0.000 0.209 92 G HA3 -0.078 3.898 3.960 0.027 0.000 0.209 92 G C 0.831 175.733 174.900 0.003 0.000 1.157 92 G CA -0.452 44.657 45.100 0.015 0.000 0.779 92 G HN 0.172 nan 8.290 nan 0.000 0.539 93 R N 0.805 121.308 120.500 0.005 0.000 2.522 93 R HA 0.217 4.573 4.340 0.027 0.000 0.284 93 R C 0.207 176.491 176.300 -0.027 0.000 1.032 93 R CA -0.419 55.679 56.100 -0.003 0.000 1.049 93 R CB 0.305 30.609 30.300 0.006 0.000 0.956 93 R HN 0.144 nan 8.270 nan 0.000 0.422 94 R N 4.930 125.401 120.500 -0.048 0.000 2.297 94 R HA 0.298 4.654 4.340 0.027 0.000 0.308 94 R C -0.637 175.560 176.300 -0.171 0.000 1.029 94 R CA -0.412 55.611 56.100 -0.128 0.000 0.929 94 R CB 0.741 30.936 30.300 -0.176 0.000 1.046 94 R HN 0.577 nan 8.270 nan 0.000 0.461 95 I N 4.076 124.539 120.570 -0.179 0.000 2.404 95 I HA 0.256 4.443 4.170 0.027 0.000 0.293 95 I C -0.453 175.579 176.117 -0.141 0.000 0.992 95 I CA -0.851 60.396 61.300 -0.088 0.000 1.149 95 I CB 1.714 39.723 38.000 0.015 0.000 1.315 95 I HN 0.693 nan 8.210 nan 0.000 0.446 96 H N 5.226 124.367 119.070 0.119 0.000 2.499 96 H HA 0.592 5.164 4.556 0.027 0.000 0.340 96 H C -1.034 174.391 175.328 0.160 0.000 1.148 96 H CA -0.257 55.830 56.048 0.065 0.000 1.215 96 H CB 1.615 31.374 29.762 -0.005 0.000 1.529 96 H HN 0.500 nan 8.280 nan 0.000 0.510 97 Y N -1.004 119.375 120.300 0.131 0.000 2.728 97 Y HA 0.694 5.261 4.550 0.027 0.000 0.330 97 Y C -0.849 175.087 175.900 0.060 0.000 1.234 97 Y CA -1.182 56.961 58.100 0.072 0.000 1.070 97 Y CB 0.885 39.372 38.460 0.044 0.000 1.300 97 Y HN 0.678 nan 8.280 nan 0.000 0.467 98 S N -0.457 115.344 115.700 0.168 0.000 2.806 98 S HA 0.241 4.727 4.470 0.027 0.000 0.306 98 S C 0.319 174.998 174.600 0.132 0.000 1.167 98 S CA -0.347 57.887 58.200 0.058 0.000 0.847 98 S CB 1.520 64.737 63.200 0.027 0.000 1.216 98 S HN 0.949 nan 8.310 nan 0.000 0.532 99 Q N 1.353 121.193 119.800 0.066 0.000 2.291 99 Q HA -0.098 4.258 4.340 0.027 0.000 0.205 99 Q C 0.753 176.790 176.000 0.061 0.000 0.970 99 Q CA 1.461 57.306 55.803 0.069 0.000 0.876 99 Q CB -1.137 27.621 28.738 0.033 0.000 0.935 99 Q HN 0.699 nan 8.270 nan 0.000 0.455 100 N N 1.709 120.439 118.700 0.050 0.000 2.289 100 N HA -0.115 4.641 4.740 0.027 0.000 0.184 100 N C 0.803 176.334 175.510 0.036 0.000 1.016 100 N CA 1.387 54.457 53.050 0.032 0.000 0.872 100 N CB -0.068 38.430 38.487 0.019 0.000 0.973 100 N HN 0.418 nan 8.380 nan 0.000 0.433 101 D N 0.630 121.073 120.400 0.072 0.000 2.323 101 D HA 0.061 4.717 4.640 0.027 0.000 0.209 101 D C 0.586 176.909 176.300 0.038 0.000 0.973 101 D CA 0.080 54.113 54.000 0.055 0.000 0.874 101 D CB 0.530 41.389 40.800 0.098 0.000 0.930 101 D HN 0.218 nan 8.370 nan 0.000 0.521 102 L N 2.070 123.329 121.223 0.059 0.000 2.410 102 L HA 0.121 4.477 4.340 0.027 0.000 0.273 102 L C 0.610 177.496 176.870 0.027 0.000 1.144 102 L CA -0.403 54.459 54.840 0.038 0.000 0.863 102 L CB 0.975 43.069 42.059 0.057 0.000 1.140 102 L HN -0.176 nan 8.230 nan 0.000 0.463 103 V N 0.158 120.087 119.914 0.025 0.000 3.234 103 V HA 0.493 4.629 4.120 0.027 0.000 0.317 103 V C -0.042 176.084 176.094 0.053 0.000 1.147 103 V CA -1.181 61.144 62.300 0.041 0.000 1.037 103 V CB 1.437 33.293 31.823 0.056 0.000 1.148 103 V HN 0.698 nan 8.190 nan 0.000 0.455 104 E N 0.355 120.600 120.200 0.075 0.000 2.442 104 E HA 0.197 4.563 4.350 0.027 0.000 0.262 104 E C -0.810 175.890 176.600 0.168 0.000 1.004 104 E CA 0.616 57.078 56.400 0.104 0.000 0.928 104 E CB -0.175 29.587 29.700 0.105 0.000 0.937 104 E HN 0.910 nan 8.360 nan 0.000 0.446 105 Y N 1.502 121.816 120.300 0.022 0.000 2.978 105 Y HA -0.286 4.281 4.550 0.027 0.000 0.142 105 Y C -1.047 174.860 175.900 0.013 0.000 1.837 105 Y CA 0.563 58.675 58.100 0.019 0.000 0.947 105 Y CB -1.482 36.991 38.460 0.023 0.000 1.519 105 Y HN 0.423 nan 8.280 nan 0.000 0.359 106 S N 4.920 120.427 115.700 -0.322 0.000 2.327 106 S HA 0.234 4.720 4.470 0.027 0.000 0.203 106 S C -1.441 172.988 174.600 -0.286 0.000 1.326 106 S CA -0.131 57.898 58.200 -0.285 0.000 1.248 106 S CB 1.043 64.173 63.200 -0.117 0.000 1.199 106 S HN 0.497 nan 8.310 nan 0.000 0.422 107 P HA -0.009 nan 4.420 nan 0.000 0.223 107 P C 1.137 178.349 177.300 -0.146 0.000 1.151 107 P CA 0.704 63.644 63.100 -0.266 0.000 0.787 107 P CB 0.178 31.692 31.700 -0.310 0.000 0.788 108 V N 0.324 120.161 119.914 -0.128 0.000 2.672 108 V HA -0.081 4.055 4.120 0.027 0.000 0.242 108 V C 2.668 178.820 176.094 0.096 0.000 1.059 108 V CA 2.223 64.523 62.300 0.000 0.000 1.081 108 V CB -1.586 30.242 31.823 0.010 0.000 0.752 108 V HN 0.213 nan 8.190 nan 0.000 0.472 109 T N -0.000 114.565 114.554 0.019 0.000 2.995 109 T HA -0.156 4.210 4.350 0.027 0.000 0.269 109 T C 1.551 176.360 174.700 0.183 0.000 1.091 109 T CA 1.282 63.441 62.100 0.099 0.000 1.128 109 T CB -0.344 68.432 68.868 -0.153 0.000 0.891 109 T HN 0.773 nan 8.240 nan 0.000 0.492 110 E N 1.074 121.304 120.200 0.050 0.000 2.347 110 E HA -0.057 4.309 4.350 0.027 0.000 0.196 110 E C 1.739 178.331 176.600 -0.013 0.000 1.008 110 E CA 0.572 56.999 56.400 0.045 0.000 0.852 110 E CB -0.148 29.547 29.700 -0.008 0.000 0.783 110 E HN 0.274 nan 8.360 nan 0.000 0.505 111 K N 0.101 120.431 120.400 -0.116 0.000 2.361 111 K HA 0.066 4.403 4.320 0.027 0.000 0.196 111 K C 0.724 177.031 176.600 -0.488 0.000 1.039 111 K CA 0.643 56.730 56.287 -0.333 0.000 1.001 111 K CB 0.310 32.488 32.500 -0.537 0.000 0.795 111 K HN 0.299 nan 8.250 nan 0.000 0.495 112 H N -0.583 118.532 119.070 0.074 0.000 2.512 112 H HA 0.211 4.783 4.556 0.027 0.000 0.276 112 H C 1.028 176.321 175.328 -0.058 0.000 1.126 112 H CA -0.102 55.978 56.048 0.053 0.000 1.060 112 H CB 0.252 30.082 29.762 0.113 0.000 1.646 112 H HN 0.016 nan 8.280 nan 0.000 0.571 113 L N 0.143 121.338 121.223 -0.047 0.000 2.127 113 L HA -0.165 4.191 4.340 0.027 0.000 0.211 113 L C 2.220 178.953 176.870 -0.229 0.000 1.089 113 L CA 1.375 56.052 54.840 -0.271 0.000 0.757 113 L CB -0.250 41.737 42.059 -0.120 0.000 0.899 113 L HN 0.190 nan 8.230 nan 0.000 0.434 114 T N -1.251 113.248 114.554 -0.092 0.000 2.701 114 T HA -0.141 4.225 4.350 0.027 0.000 0.263 114 T C 1.208 175.902 174.700 -0.010 0.000 1.040 114 T CA 1.426 63.495 62.100 -0.050 0.000 1.147 114 T CB -0.070 68.786 68.868 -0.020 0.000 0.865 114 T HN 0.352 nan 8.240 nan 0.000 0.426 115 D N 0.113 120.530 120.400 0.028 0.000 2.398 115 D HA 0.340 4.997 4.640 0.027 0.000 0.210 115 D C 1.192 177.528 176.300 0.060 0.000 1.094 115 D CA 0.481 54.528 54.000 0.079 0.000 0.839 115 D CB 0.689 41.533 40.800 0.073 0.000 0.963 115 D HN 0.475 nan 8.370 nan 0.000 0.506 116 G N 1.321 110.109 108.800 -0.019 0.000 2.741 116 G HA2 -0.207 3.769 3.960 0.027 0.000 0.222 116 G HA3 -0.207 3.769 3.960 0.027 0.000 0.222 116 G C -0.538 174.362 174.900 -0.000 0.000 1.364 116 G CA -0.426 44.620 45.100 -0.090 0.000 0.866 116 G HN 0.123 nan 8.290 nan 0.000 0.555 117 M N 0.264 119.869 119.600 0.008 0.000 2.520 117 M HA 0.490 4.987 4.480 0.027 0.000 0.283 117 M C 0.509 176.762 176.300 -0.078 0.000 1.237 117 M CA -0.357 54.911 55.300 -0.053 0.000 0.885 117 M CB 2.661 35.244 32.600 -0.029 0.000 1.727 117 M HN 1.124 nan 8.290 nan 0.000 0.468 118 T N -1.387 113.115 114.554 -0.086 0.000 2.849 118 T HA 0.350 4.716 4.350 0.027 0.000 0.284 118 T C 1.087 175.752 174.700 -0.057 0.000 1.004 118 T CA -0.886 61.177 62.100 -0.062 0.000 1.021 118 T CB 1.009 69.854 68.868 -0.038 0.000 1.013 118 T HN 0.408 nan 8.240 nan 0.000 0.527 119 V N 1.253 121.145 119.914 -0.036 0.000 2.324 119 V HA -0.195 3.941 4.120 0.027 0.000 0.250 119 V C 2.987 179.052 176.094 -0.048 0.000 1.060 119 V CA 2.442 64.718 62.300 -0.039 0.000 1.042 119 V CB -1.081 30.739 31.823 -0.006 0.000 0.650 119 V HN 0.970 nan 8.190 nan 0.000 0.450 120 R N 0.358 120.871 120.500 0.021 0.000 2.073 120 R HA -0.215 4.141 4.340 0.027 0.000 0.234 120 R C 2.231 178.517 176.300 -0.024 0.000 1.134 120 R CA 2.186 58.353 56.100 0.111 0.000 0.952 120 R CB -0.326 30.078 30.300 0.173 0.000 0.850 120 R HN 0.622 nan 8.270 nan 0.000 0.433 121 E N 0.347 120.513 120.200 -0.056 0.000 2.153 121 E HA -0.180 4.187 4.350 0.027 0.000 0.194 121 E C 2.058 178.541 176.600 -0.195 0.000 0.988 121 E CA 1.280 57.611 56.400 -0.114 0.000 0.811 121 E CB -0.046 29.576 29.700 -0.130 0.000 0.746 121 E HN 0.404 nan 8.360 nan 0.000 0.466 122 L N -0.026 121.078 121.223 -0.199 0.000 2.072 122 L HA -0.149 4.207 4.340 0.027 0.000 0.205 122 L C 2.501 179.161 176.870 -0.349 0.000 1.079 122 L CA 0.556 55.260 54.840 -0.226 0.000 0.752 122 L CB -0.230 41.725 42.059 -0.173 0.000 0.906 122 L HN 0.277 nan 8.230 nan 0.000 0.436 123 c N -1.237 117.069 118.600 -0.489 0.000 2.440 123 c HA -0.155 4.431 4.570 0.027 0.000 0.278 123 c C 3.346 176.767 174.090 -1.114 0.000 1.295 123 c CA 1.301 57.121 56.329 -0.848 0.000 1.738 123 c CB -0.488 41.270 42.510 -1.254 0.000 1.987 123 c HN 0.574 nan 8.230 nan 0.000 0.492 124 S N 0.655 115.716 115.700 -1.066 0.000 2.370 124 S HA -0.162 4.324 4.470 0.027 0.000 0.226 124 S C 2.012 176.383 174.600 -0.382 0.000 1.033 124 S CA 1.790 59.538 58.200 -0.753 0.000 1.011 124 S CB -0.287 62.759 63.200 -0.257 0.000 0.852 124 S HN 0.624 nan 8.310 nan 0.000 0.457 125 A N 1.115 123.758 122.820 -0.295 0.000 1.930 125 A HA 0.267 4.604 4.320 0.027 0.000 0.217 125 A C 2.455 179.932 177.584 -0.179 0.000 1.175 125 A CA 1.758 53.685 52.037 -0.184 0.000 0.627 125 A CB -1.300 17.611 19.000 -0.149 0.000 0.815 125 A HN 0.756 nan 8.150 nan 0.000 0.443 126 A N -0.244 122.430 122.820 -0.243 0.000 1.873 126 A HA -0.017 4.319 4.320 0.027 0.000 0.215 126 A C 2.113 179.588 177.584 -0.183 0.000 1.186 126 A CA 1.597 53.508 52.037 -0.211 0.000 0.616 126 A CB -0.467 18.374 19.000 -0.264 0.000 0.823 126 A HN 0.483 nan 8.150 nan 0.000 0.442 127 I N -0.554 119.880 120.570 -0.226 0.000 2.494 127 I HA -0.116 4.070 4.170 0.027 0.000 0.250 127 I C 2.717 178.803 176.117 -0.051 0.000 1.112 127 I CA 1.581 62.805 61.300 -0.126 0.000 1.438 127 I CB -0.256 37.688 38.000 -0.093 0.000 1.111 127 I HN 0.497 nan 8.210 nan 0.000 0.431 128 T N -1.748 112.772 114.554 -0.057 0.000 3.043 128 T HA 0.035 4.401 4.350 0.027 0.000 0.263 128 T C 1.519 176.227 174.700 0.013 0.000 1.094 128 T CA 0.686 62.787 62.100 0.003 0.000 1.127 128 T CB 0.198 69.080 68.868 0.024 0.000 0.905 128 T HN 0.052 nan 8.240 nan 0.000 0.490 129 M N 0.206 119.808 119.600 0.003 0.000 2.300 129 M HA 0.422 4.918 4.480 0.027 0.000 0.313 129 M C 1.070 177.465 176.300 0.159 0.000 0.988 129 M CA 0.063 55.400 55.300 0.061 0.000 1.012 129 M CB 0.069 32.672 32.600 0.003 0.000 1.586 129 M HN 0.378 nan 8.290 nan 0.000 0.562 130 S N 2.416 118.171 115.700 0.092 0.000 3.587 130 S HA -0.139 4.348 4.470 0.027 0.000 0.337 130 S C 0.149 174.892 174.600 0.238 0.000 1.119 130 S CA 0.492 58.780 58.200 0.146 0.000 0.976 130 S CB -1.284 62.015 63.200 0.165 0.000 0.922 130 S HN 0.647 nan 8.310 nan 0.000 0.503 131 D N 0.858 121.278 120.400 0.033 0.000 2.520 131 D HA 0.030 4.686 4.640 0.027 0.000 0.243 131 D C 1.251 177.545 176.300 -0.010 0.000 1.160 131 D CA 0.134 54.074 54.000 -0.100 0.000 0.877 131 D CB 0.332 41.036 40.800 -0.160 0.000 1.150 131 D HN 0.395 nan 8.370 nan 0.000 0.494 132 N N 2.194 120.925 118.700 0.051 0.000 2.300 132 N HA -0.090 4.666 4.740 0.027 0.000 0.179 132 N C 1.515 177.055 175.510 0.049 0.000 1.016 132 N CA 0.801 53.911 53.050 0.102 0.000 0.876 132 N CB 0.003 38.584 38.487 0.158 0.000 0.979 132 N HN 0.419 nan 8.380 nan 0.000 0.432 133 T N 0.959 115.499 114.554 -0.024 0.000 2.857 133 T HA 0.015 4.381 4.350 0.027 0.000 0.266 133 T C 1.974 176.602 174.700 -0.120 0.000 1.048 133 T CA 1.078 63.137 62.100 -0.069 0.000 1.139 133 T CB -0.241 68.544 68.868 -0.138 0.000 0.874 133 T HN 0.279 nan 8.240 nan 0.000 0.455 134 A N 1.674 124.403 122.820 -0.152 0.000 1.917 134 A HA -0.030 4.306 4.320 0.027 0.000 0.219 134 A C 2.623 180.149 177.584 -0.097 0.000 1.182 134 A CA 2.109 54.047 52.037 -0.164 0.000 0.633 134 A CB -1.160 17.737 19.000 -0.172 0.000 0.819 134 A HN 0.524 nan 8.150 nan 0.000 0.448 135 A N -0.141 122.653 122.820 -0.042 0.000 1.877 135 A HA -0.190 4.146 4.320 0.027 0.000 0.216 135 A C 1.946 179.605 177.584 0.124 0.000 1.186 135 A CA 1.869 53.917 52.037 0.019 0.000 0.620 135 A CB -0.664 18.384 19.000 0.080 0.000 0.822 135 A HN 0.537 nan 8.150 nan 0.000 0.443 136 N N 0.217 119.017 118.700 0.166 0.000 2.104 136 N HA -0.119 4.637 4.740 0.027 0.000 0.190 136 N C 1.618 177.270 175.510 0.235 0.000 1.024 136 N CA 1.456 54.680 53.050 0.291 0.000 0.853 136 N CB -0.536 38.102 38.487 0.252 0.000 1.008 136 N HN 0.514 nan 8.380 nan 0.000 0.424 137 L N 0.272 121.539 121.223 0.073 0.000 2.046 137 L HA -0.112 4.244 4.340 0.027 0.000 0.208 137 L C 2.114 179.017 176.870 0.054 0.000 1.077 137 L CA 0.794 55.657 54.840 0.038 0.000 0.747 137 L CB -0.411 41.596 42.059 -0.086 0.000 0.896 137 L HN 0.144 nan 8.230 nan 0.000 0.432 138 L N -0.775 120.457 121.223 0.014 0.000 2.093 138 L HA -0.222 4.134 4.340 0.027 0.000 0.208 138 L C 2.494 179.381 176.870 0.027 0.000 1.085 138 L CA 1.001 55.839 54.840 -0.003 0.000 0.755 138 L CB -0.419 41.605 42.059 -0.058 0.000 0.904 138 L HN 0.246 nan 8.230 nan 0.000 0.435 139 L N -0.696 120.563 121.223 0.061 0.000 2.079 139 L HA -0.227 4.129 4.340 0.027 0.000 0.210 139 L C 2.632 179.554 176.870 0.087 0.000 1.081 139 L CA 1.480 56.315 54.840 -0.010 0.000 0.752 139 L CB -0.624 41.316 42.059 -0.199 0.000 0.896 139 L HN 0.286 nan 8.230 nan 0.000 0.433 140 T N -1.335 113.385 114.554 0.277 0.000 2.746 140 T HA -0.203 4.163 4.350 0.027 0.000 0.267 140 T C 1.877 176.664 174.700 0.145 0.000 1.039 140 T CA 1.966 64.243 62.100 0.294 0.000 1.142 140 T CB -0.398 68.616 68.868 0.243 0.000 0.866 140 T HN 0.585 nan 8.240 nan 0.000 0.444 141 T N 1.458 116.065 114.554 0.089 0.000 2.881 141 T HA -0.066 4.300 4.350 0.027 0.000 0.270 141 T C 1.856 176.575 174.700 0.032 0.000 1.068 141 T CA 1.264 63.394 62.100 0.050 0.000 1.131 141 T CB -0.767 68.116 68.868 0.024 0.000 0.871 141 T HN 0.682 nan 8.240 nan 0.000 0.479 142 I N -3.043 117.538 120.570 0.018 0.000 3.956 142 I HA 0.673 4.859 4.170 0.027 0.000 0.333 142 I C 1.512 177.635 176.117 0.009 0.000 1.302 142 I CA 0.024 61.320 61.300 -0.006 0.000 1.122 142 I CB 0.058 38.027 38.000 -0.052 0.000 1.013 142 I HN 0.325 nan 8.210 nan 0.000 0.405 143 G N 0.515 109.338 108.800 0.038 0.000 2.159 143 G HA2 0.193 4.170 3.960 0.027 0.000 0.170 143 G HA3 0.193 4.170 3.960 0.027 0.000 0.170 143 G C 0.590 175.517 174.900 0.044 0.000 1.007 143 G CA -0.320 44.813 45.100 0.054 0.000 0.672 143 G HN 1.475 nan 8.290 nan 0.000 0.507 144 G N -0.993 107.789 108.800 -0.029 0.000 2.661 144 G HA2 0.241 4.217 3.960 0.027 0.000 0.685 144 G HA3 0.241 4.217 3.960 0.027 0.000 0.685 144 G C -0.992 173.707 174.900 -0.336 0.000 1.298 144 G CA 0.172 45.132 45.100 -0.234 0.000 0.855 144 G HN 0.528 nan 8.290 nan 0.000 0.560 145 P HA -0.121 nan 4.420 nan 0.000 0.216 145 P C 1.871 179.064 177.300 -0.179 0.000 1.150 145 P CA 2.411 65.276 63.100 -0.392 0.000 0.843 145 P CB -0.105 31.307 31.700 -0.480 0.000 0.787 146 K N -0.636 119.697 120.400 -0.111 0.000 2.211 146 K HA -0.103 4.233 4.320 0.027 0.000 0.203 146 K C 1.755 178.342 176.600 -0.022 0.000 1.050 146 K CA 1.183 57.439 56.287 -0.050 0.000 0.945 146 K CB -0.526 31.960 32.500 -0.024 0.000 0.732 146 K HN -0.013 nan 8.250 nan 0.000 0.451 147 E N 0.982 121.171 120.200 -0.018 0.000 2.158 147 E HA -0.089 4.277 4.350 0.027 0.000 0.191 147 E C 1.941 178.576 176.600 0.057 0.000 0.982 147 E CA 0.543 56.955 56.400 0.020 0.000 0.823 147 E CB -0.197 29.510 29.700 0.012 0.000 0.766 147 E HN 0.260 nan 8.360 nan 0.000 0.468 148 L N 1.229 122.463 121.223 0.017 0.000 2.046 148 L HA -0.131 4.225 4.340 0.027 0.000 0.208 148 L C 2.118 179.083 176.870 0.158 0.000 1.077 148 L CA 1.852 56.740 54.840 0.081 0.000 0.747 148 L CB -0.958 41.118 42.059 0.027 0.000 0.896 148 L HN 0.026 nan 8.230 nan 0.000 0.432 149 T N -0.114 114.484 114.554 0.073 0.000 2.708 149 T HA -0.178 4.188 4.350 0.027 0.000 0.266 149 T C 1.905 176.669 174.700 0.107 0.000 1.037 149 T CA 1.422 63.567 62.100 0.074 0.000 1.146 149 T CB -0.567 68.310 68.868 0.014 0.000 0.865 149 T HN 0.525 nan 8.240 nan 0.000 0.435 150 A N 1.094 123.963 122.820 0.083 0.000 1.933 150 A HA -0.051 4.285 4.320 0.027 0.000 0.218 150 A C 2.013 179.695 177.584 0.163 0.000 1.175 150 A CA 1.468 53.555 52.037 0.084 0.000 0.628 150 A CB -0.990 18.039 19.000 0.048 0.000 0.814 150 A HN 0.507 nan 8.150 nan 0.000 0.444 151 F N 0.624 120.605 119.950 0.051 0.000 2.126 151 F HA -0.161 4.382 4.527 0.027 0.000 0.299 151 F C 1.848 177.698 175.800 0.084 0.000 1.096 151 F CA 1.800 59.837 58.000 0.061 0.000 1.255 151 F CB -0.310 38.719 39.000 0.049 0.000 0.997 151 F HN 0.148 nan 8.300 nan 0.000 0.479 152 L N -0.639 120.628 121.223 0.074 0.000 2.056 152 L HA -0.233 4.123 4.340 0.027 0.000 0.207 152 L C 2.537 179.407 176.870 -0.001 0.000 1.078 152 L CA 1.809 56.631 54.840 -0.029 0.000 0.749 152 L CB -1.052 41.076 42.059 0.116 0.000 0.901 152 L HN 0.233 nan 8.230 nan 0.000 0.433 153 H N 0.169 119.233 119.070 -0.009 0.000 2.387 153 H HA -0.157 4.415 4.556 0.028 0.000 0.299 153 H C 2.170 177.512 175.328 0.023 0.000 1.099 153 H CA 1.729 57.785 56.048 0.015 0.000 1.315 153 H CB 0.161 29.869 29.762 -0.090 0.000 1.380 153 H HN 0.242 nan 8.280 nan 0.000 0.513 154 N N 0.208 118.962 118.700 0.089 0.000 2.381 154 N HA -0.103 4.653 4.740 0.027 0.000 0.182 154 N C 1.281 176.742 175.510 -0.081 0.000 1.025 154 N CA 1.409 54.472 53.050 0.021 0.000 0.888 154 N CB 0.013 38.497 38.487 -0.005 0.000 0.965 154 N HN 0.620 nan 8.380 nan 0.000 0.438 155 M N -2.734 116.754 119.600 -0.186 0.000 2.453 155 M HA 0.362 4.858 4.480 0.027 0.000 0.239 155 M C 0.828 177.051 176.300 -0.130 0.000 1.151 155 M CA 0.257 55.440 55.300 -0.194 0.000 0.989 155 M CB 0.676 33.076 32.600 -0.333 0.000 1.548 155 M HN -0.063 nan 8.290 nan 0.000 0.479 156 G N 0.777 109.516 108.800 -0.101 0.000 2.159 156 G HA2 -0.227 3.749 3.960 0.027 0.000 0.227 156 G HA3 -0.227 3.749 3.960 0.027 0.000 0.227 156 G C -0.540 174.233 174.900 -0.213 0.000 0.986 156 G CA 0.121 45.114 45.100 -0.179 0.000 0.651 156 G HN 0.590 nan 8.290 nan 0.000 0.523 157 D N 0.303 120.664 120.400 -0.064 0.000 2.456 157 D HA 0.384 5.040 4.640 0.027 0.000 0.219 157 D C 0.993 177.365 176.300 0.120 0.000 1.126 157 D CA -0.433 53.559 54.000 -0.013 0.000 0.890 157 D CB -0.248 40.556 40.800 0.008 0.000 1.025 157 D HN 0.549 nan 8.370 nan 0.000 0.511 158 H N 1.738 120.726 119.070 -0.138 0.000 2.517 158 H HA 0.132 4.704 4.556 0.028 0.000 0.282 158 H C 1.148 176.482 175.328 0.010 0.000 1.023 158 H CA -0.314 55.675 56.048 -0.098 0.000 1.169 158 H CB 1.323 30.996 29.762 -0.148 0.000 1.454 158 H HN 0.202 nan 8.280 nan 0.000 0.556 159 V N -0.262 119.724 119.914 0.120 0.000 2.854 159 V HA -0.038 4.099 4.120 0.027 0.000 0.236 159 V C 1.006 177.140 176.094 0.067 0.000 1.157 159 V CA 0.636 62.984 62.300 0.079 0.000 1.187 159 V CB 0.807 32.662 31.823 0.054 0.000 0.949 159 V HN 0.194 nan 8.190 nan 0.000 0.488 160 T N 4.412 119.008 114.554 0.071 0.000 2.888 160 T HA 0.355 4.721 4.350 0.027 0.000 0.301 160 T C -0.076 174.659 174.700 0.058 0.000 1.001 160 T CA 0.194 62.333 62.100 0.065 0.000 1.147 160 T CB -0.028 68.891 68.868 0.085 0.000 0.931 160 T HN 0.591 nan 8.240 nan 0.000 0.541 161 R N 2.038 122.554 120.500 0.027 0.000 2.548 161 R HA 0.682 5.038 4.340 0.027 0.000 0.280 161 R C -1.955 174.318 176.300 -0.045 0.000 1.061 161 R CA -1.101 55.000 56.100 0.003 0.000 0.915 161 R CB 0.988 31.286 30.300 -0.004 0.000 1.210 161 R HN 0.409 nan 8.270 nan 0.000 0.442 162 L N 2.388 123.565 121.223 -0.076 0.000 2.322 162 L HA 0.427 4.783 4.340 0.027 0.000 0.281 162 L C -0.339 176.425 176.870 -0.177 0.000 1.014 162 L CA 0.127 54.860 54.840 -0.178 0.000 0.815 162 L CB 1.716 43.621 42.059 -0.257 0.000 1.247 162 L HN 0.833 nan 8.230 nan 0.000 0.421 163 D N 3.010 123.298 120.400 -0.187 0.000 2.504 163 D HA 0.182 4.838 4.640 0.027 0.000 0.276 163 D C 0.309 176.526 176.300 -0.137 0.000 1.073 163 D CA 0.219 54.141 54.000 -0.131 0.000 0.905 163 D CB 1.033 41.788 40.800 -0.075 0.000 1.350 163 D HN 0.443 nan 8.370 nan 0.000 0.496 164 R N -0.461 119.935 120.500 -0.173 0.000 2.960 164 R HA 0.481 4.837 4.340 0.027 0.000 0.249 164 R C -1.006 175.172 176.300 -0.204 0.000 1.192 164 R CA -0.795 55.269 56.100 -0.061 0.000 1.035 164 R CB 1.405 31.720 30.300 0.026 0.000 1.234 164 R HN -0.132 nan 8.270 nan 0.000 0.493 165 W N 0.245 121.493 121.300 -0.087 0.000 2.481 165 W HA 0.339 5.016 4.660 0.028 0.000 0.369 165 W C 0.203 176.697 176.519 -0.040 0.000 1.235 165 W CA -0.562 56.745 57.345 -0.064 0.000 1.344 165 W CB 0.400 29.846 29.460 -0.023 0.000 1.360 165 W HN 0.141 nan 8.180 nan 0.000 0.658 166 E N 2.181 122.545 120.200 0.273 0.000 2.354 166 E HA 0.074 4.440 4.350 0.027 0.000 0.269 166 E C -1.560 175.138 176.600 0.163 0.000 1.036 166 E CA -1.194 55.323 56.400 0.196 0.000 0.876 166 E CB 0.939 30.767 29.700 0.214 0.000 1.009 166 E HN 0.127 nan 8.360 nan 0.000 0.416 167 P HA 0.136 nan 4.420 nan 0.000 0.267 167 P C 0.311 177.659 177.300 0.081 0.000 1.289 167 P CA 0.208 63.372 63.100 0.106 0.000 0.866 167 P CB 0.535 32.290 31.700 0.093 0.000 1.309 168 E N 0.775 121.023 120.200 0.079 0.000 2.209 168 E HA -0.141 4.225 4.350 0.027 0.000 0.196 168 E C 1.689 178.309 176.600 0.033 0.000 0.993 168 E CA 1.075 57.509 56.400 0.057 0.000 0.819 168 E CB -0.869 28.872 29.700 0.068 0.000 0.745 168 E HN 0.316 nan 8.360 nan 0.000 0.477 169 L N -0.929 120.303 121.223 0.016 0.000 2.622 169 L HA 0.060 4.416 4.340 0.027 0.000 0.233 169 L C 0.974 177.839 176.870 -0.009 0.000 1.156 169 L CA 1.158 55.974 54.840 -0.039 0.000 0.866 169 L CB -0.118 41.852 42.059 -0.149 0.000 0.980 169 L HN -0.058 nan 8.230 nan 0.000 0.448 170 N N 0.277 118.993 118.700 0.027 0.000 2.270 170 N HA -0.028 4.729 4.740 0.027 0.000 0.198 170 N C 1.250 176.779 175.510 0.032 0.000 1.117 170 N CA 0.228 53.302 53.050 0.040 0.000 0.845 170 N CB 0.191 38.713 38.487 0.059 0.000 0.980 170 N HN 0.599 nan 8.380 nan 0.000 0.486 171 E N 1.261 121.474 120.200 0.022 0.000 2.118 171 E HA -0.102 4.264 4.350 0.027 0.000 0.195 171 E C 0.368 176.977 176.600 0.016 0.000 0.992 171 E CA 0.787 57.198 56.400 0.019 0.000 0.804 171 E CB -0.014 29.694 29.700 0.013 0.000 0.741 171 E HN 0.301 nan 8.360 nan 0.000 0.458 172 A N 0.459 123.286 122.820 0.011 0.000 2.791 172 A HA -0.216 4.121 4.320 0.027 0.000 0.292 172 A C 0.305 177.891 177.584 0.002 0.000 1.487 172 A CA 0.442 52.485 52.037 0.010 0.000 0.760 172 A CB -2.554 16.463 19.000 0.029 0.000 1.031 172 A HN 0.327 nan 8.150 nan 0.000 0.503 173 I N 0.492 121.059 120.570 -0.005 0.000 2.752 173 I HA 0.074 4.260 4.170 0.027 0.000 0.289 173 I C -1.588 174.517 176.117 -0.019 0.000 1.197 173 I CA -1.291 60.004 61.300 -0.009 0.000 1.432 173 I CB 0.326 38.320 38.000 -0.009 0.000 1.359 173 I HN 0.165 nan 8.210 nan 0.000 0.571 174 P HA -0.034 nan 4.420 nan 0.000 0.258 174 P C 0.001 177.278 177.300 -0.038 0.000 1.172 174 P CA 0.569 63.650 63.100 -0.030 0.000 0.762 174 P CB 0.217 31.905 31.700 -0.020 0.000 0.764 175 N N -0.474 118.192 118.700 -0.057 0.000 2.965 175 N HA -0.164 4.592 4.740 0.027 0.000 0.232 175 N C -0.035 175.444 175.510 -0.051 0.000 0.913 175 N CA 1.025 54.040 53.050 -0.059 0.000 0.981 175 N CB -1.425 37.035 38.487 -0.043 0.000 1.077 175 N HN 0.492 nan 8.380 nan 0.000 0.589 176 D N 1.374 121.747 120.400 -0.046 0.000 2.390 176 D HA 0.133 4.789 4.640 0.027 0.000 0.249 176 D C 1.024 177.296 176.300 -0.047 0.000 1.144 176 D CA 0.374 54.351 54.000 -0.038 0.000 0.880 176 D CB 0.653 41.435 40.800 -0.030 0.000 1.182 176 D HN 0.167 nan 8.370 nan 0.000 0.451 177 E N 2.139 122.315 120.200 -0.040 0.000 2.447 177 E HA 0.031 4.398 4.350 0.027 0.000 0.195 177 E C 0.248 176.825 176.600 -0.039 0.000 1.028 177 E CA -0.023 56.352 56.400 -0.041 0.000 0.876 177 E CB 0.449 30.131 29.700 -0.031 0.000 0.885 177 E HN 0.300 nan 8.360 nan 0.000 0.500 178 R N 1.913 122.390 120.500 -0.038 0.000 2.623 178 R HA -0.033 4.323 4.340 0.027 0.000 0.271 178 R C -0.145 176.120 176.300 -0.057 0.000 1.043 178 R CA 0.330 56.404 56.100 -0.044 0.000 1.083 178 R CB 0.201 30.478 30.300 -0.038 0.000 0.974 178 R HN 0.074 nan 8.270 nan 0.000 0.436 179 D N 0.077 120.431 120.400 -0.076 0.000 2.837 179 D HA -0.156 4.500 4.640 0.027 0.000 0.230 179 D C -0.120 176.138 176.300 -0.071 0.000 1.152 179 D CA 1.781 55.722 54.000 -0.098 0.000 0.736 179 D CB -1.131 39.602 40.800 -0.112 0.000 1.084 179 D HN 0.743 nan 8.370 nan 0.000 0.429 180 T N -3.894 110.626 114.554 -0.057 0.000 2.940 180 T HA 0.711 5.077 4.350 0.027 0.000 0.288 180 T C 0.164 174.841 174.700 -0.038 0.000 1.045 180 T CA -0.471 61.592 62.100 -0.061 0.000 1.018 180 T CB 3.337 72.168 68.868 -0.061 0.000 1.151 180 T HN 0.020 nan 8.240 nan 0.000 0.529 181 T N -0.225 114.296 114.554 -0.056 0.000 2.716 181 T HA 0.685 5.051 4.350 0.027 0.000 0.286 181 T C -1.350 173.376 174.700 0.044 0.000 1.052 181 T CA -0.940 61.162 62.100 0.003 0.000 1.024 181 T CB 1.423 70.314 68.868 0.039 0.000 1.349 181 T HN 0.711 nan 8.240 nan 0.000 0.525 182 M N 1.740 121.399 119.600 0.100 0.000 2.456 182 M HA 0.374 4.870 4.480 0.027 0.000 0.324 182 M C -1.863 174.561 176.300 0.206 0.000 1.124 182 M CA -2.188 53.210 55.300 0.165 0.000 0.959 182 M CB 2.442 35.111 32.600 0.115 0.000 1.692 182 M HN 0.375 nan 8.290 nan 0.000 0.444 183 P HA -0.184 nan 4.420 nan 0.000 0.216 183 P C 1.446 178.812 177.300 0.110 0.000 1.153 183 P CA 1.016 64.238 63.100 0.204 0.000 0.858 183 P CB 0.187 31.976 31.700 0.149 0.000 0.789 184 V N -0.543 119.422 119.914 0.085 0.000 2.515 184 V HA -0.211 3.925 4.120 0.027 0.000 0.250 184 V C 2.084 178.202 176.094 0.041 0.000 1.058 184 V CA 2.263 64.588 62.300 0.043 0.000 1.064 184 V CB -1.292 30.550 31.823 0.031 0.000 0.675 184 V HN 0.050 nan 8.190 nan 0.000 0.461 185 A N -0.416 122.440 122.820 0.060 0.000 1.873 185 A HA -0.205 4.131 4.320 0.027 0.000 0.215 185 A C 2.160 179.783 177.584 0.065 0.000 1.186 185 A CA 2.267 54.334 52.037 0.049 0.000 0.616 185 A CB -0.646 18.388 19.000 0.057 0.000 0.823 185 A HN 0.569 nan 8.150 nan 0.000 0.442 186 M N 0.410 120.074 119.600 0.107 0.000 2.117 186 M HA 0.008 4.505 4.480 0.027 0.000 0.262 186 M C 2.091 178.440 176.300 0.082 0.000 1.065 186 M CA 1.714 57.090 55.300 0.127 0.000 1.114 186 M CB -0.680 32.053 32.600 0.223 0.000 1.361 186 M HN 0.356 nan 8.290 nan 0.000 0.408 187 A N -0.648 122.205 122.820 0.054 0.000 1.877 187 A HA -0.168 4.169 4.320 0.027 0.000 0.216 187 A C 2.272 179.865 177.584 0.016 0.000 1.186 187 A CA 2.526 54.574 52.037 0.018 0.000 0.620 187 A CB -1.668 17.323 19.000 -0.015 0.000 0.822 187 A HN 0.693 nan 8.150 nan 0.000 0.443 188 T N -3.322 111.238 114.554 0.011 0.000 2.821 188 T HA -0.116 4.250 4.350 0.027 0.000 0.267 188 T C 1.802 176.506 174.700 0.005 0.000 1.046 188 T CA 1.960 64.059 62.100 -0.001 0.000 1.139 188 T CB -0.964 67.895 68.868 -0.016 0.000 0.871 188 T HN 0.310 nan 8.240 nan 0.000 0.454 189 T N 2.167 116.733 114.554 0.020 0.000 2.746 189 T HA 0.031 4.397 4.350 0.027 0.000 0.267 189 T C 1.765 176.494 174.700 0.048 0.000 1.039 189 T CA 1.170 63.288 62.100 0.029 0.000 1.142 189 T CB -0.540 68.359 68.868 0.052 0.000 0.866 189 T HN 0.193 nan 8.240 nan 0.000 0.444 190 L N 1.453 122.710 121.223 0.058 0.000 2.083 190 L HA 0.017 4.374 4.340 0.027 0.000 0.209 190 L C 2.498 179.398 176.870 0.050 0.000 1.083 190 L CA 1.716 56.595 54.840 0.065 0.000 0.752 190 L CB -0.560 41.538 42.059 0.064 0.000 0.899 190 L HN 0.104 nan 8.230 nan 0.000 0.433 191 R N -0.502 120.017 120.500 0.032 0.000 2.081 191 R HA -0.198 4.158 4.340 0.027 0.000 0.235 191 R C 2.259 178.569 176.300 0.016 0.000 1.131 191 R CA 1.715 57.827 56.100 0.020 0.000 0.960 191 R CB -0.116 30.187 30.300 0.005 0.000 0.856 191 R HN 0.322 nan 8.270 nan 0.000 0.436 192 K N 0.331 120.738 120.400 0.012 0.000 2.026 192 K HA -0.105 4.231 4.320 0.027 0.000 0.208 192 K C 2.128 178.743 176.600 0.025 0.000 1.048 192 K CA 1.537 57.828 56.287 0.006 0.000 0.929 192 K CB -0.154 32.338 32.500 -0.013 0.000 0.713 192 K HN 0.180 nan 8.250 nan 0.000 0.439 193 L N 0.617 121.869 121.223 0.049 0.000 2.046 193 L HA -0.176 4.180 4.340 0.027 0.000 0.208 193 L C 2.038 178.945 176.870 0.062 0.000 1.077 193 L CA 1.160 56.047 54.840 0.078 0.000 0.747 193 L CB -0.216 41.911 42.059 0.113 0.000 0.896 193 L HN 0.202 nan 8.230 nan 0.000 0.432 194 L N -1.375 119.878 121.223 0.051 0.000 2.509 194 L HA 0.002 4.358 4.340 0.027 0.000 0.222 194 L C 1.917 178.797 176.870 0.017 0.000 1.123 194 L CA 1.022 55.886 54.840 0.040 0.000 0.856 194 L CB -0.268 41.821 42.059 0.051 0.000 0.985 194 L HN 0.396 nan 8.230 nan 0.000 0.456 195 T N -5.067 109.494 114.554 0.012 0.000 3.009 195 T HA 0.221 4.587 4.350 0.027 0.000 0.267 195 T C 0.896 175.595 174.700 -0.002 0.000 0.942 195 T CA 0.292 62.391 62.100 -0.002 0.000 0.883 195 T CB 0.267 69.130 68.868 -0.008 0.000 1.192 195 T HN 0.102 nan 8.240 nan 0.000 0.524 196 G N 0.743 109.545 108.800 0.004 0.000 2.563 196 G HA2 0.441 4.418 3.960 0.027 0.000 0.283 196 G HA3 0.441 4.418 3.960 0.027 0.000 0.283 196 G C 0.243 175.146 174.900 0.005 0.000 1.309 196 G CA -0.554 44.546 45.100 0.000 0.000 1.022 196 G HN 0.369 nan 8.290 nan 0.000 0.501 197 E N -0.395 119.806 120.200 0.003 0.000 2.502 197 E HA -0.024 4.342 4.350 0.027 0.000 0.194 197 E C 2.236 178.847 176.600 0.019 0.000 1.062 197 E CA -0.325 56.080 56.400 0.008 0.000 0.867 197 E CB 0.038 29.739 29.700 0.003 0.000 0.888 197 E HN 0.179 nan 8.360 nan 0.000 0.510 198 L N 0.211 121.449 121.223 0.025 0.000 2.012 198 L HA -0.095 4.261 4.340 0.027 0.000 0.210 198 L C 1.173 178.087 176.870 0.074 0.000 1.073 198 L CA 1.593 56.462 54.840 0.047 0.000 0.748 198 L CB -1.266 40.824 42.059 0.052 0.000 0.891 198 L HN 0.136 nan 8.230 nan 0.000 0.431 199 L N -0.624 120.639 121.223 0.066 0.000 2.330 199 L HA 0.344 4.700 4.340 0.027 0.000 0.271 199 L C 0.628 177.518 176.870 0.034 0.000 1.013 199 L CA -0.705 54.173 54.840 0.064 0.000 0.816 199 L CB 1.756 43.856 42.059 0.068 0.000 1.287 199 L HN 0.110 nan 8.230 nan 0.000 0.435 200 T N -1.188 113.381 114.554 0.026 0.000 2.903 200 T HA 0.002 4.369 4.350 0.027 0.000 0.314 200 T C 1.239 175.938 174.700 -0.003 0.000 1.078 200 T CA -0.524 61.581 62.100 0.009 0.000 1.114 200 T CB 0.810 69.681 68.868 0.004 0.000 0.987 200 T HN 0.549 nan 8.240 nan 0.000 0.548 201 L N 1.596 122.813 121.223 -0.010 0.000 2.079 201 L HA -0.082 4.275 4.340 0.027 0.000 0.210 201 L C 2.674 179.525 176.870 -0.033 0.000 1.081 201 L CA 2.537 57.365 54.840 -0.020 0.000 0.752 201 L CB -1.795 40.251 42.059 -0.021 0.000 0.896 201 L HN 1.001 nan 8.230 nan 0.000 0.433 202 A N -1.102 121.698 122.820 -0.034 0.000 1.933 202 A HA -0.164 4.172 4.320 0.027 0.000 0.218 202 A C 2.401 179.941 177.584 -0.074 0.000 1.175 202 A CA 1.847 53.853 52.037 -0.051 0.000 0.628 202 A CB -0.537 18.439 19.000 -0.041 0.000 0.814 202 A HN 0.540 nan 8.150 nan 0.000 0.444 203 S N -1.101 114.569 115.700 -0.051 0.000 2.395 203 S HA -0.055 4.431 4.470 0.027 0.000 0.225 203 S C 2.057 176.616 174.600 -0.069 0.000 1.027 203 S CA 0.856 59.020 58.200 -0.061 0.000 0.965 203 S CB -0.246 62.950 63.200 -0.007 0.000 0.812 203 S HN 0.588 nan 8.310 nan 0.000 0.482 204 R N 0.878 121.356 120.500 -0.036 0.000 2.096 204 R HA -0.165 4.192 4.340 0.027 0.000 0.240 204 R C 2.530 178.799 176.300 -0.052 0.000 1.139 204 R CA 1.692 57.779 56.100 -0.021 0.000 0.952 204 R CB -0.252 30.042 30.300 -0.010 0.000 0.854 204 R HN 0.253 nan 8.270 nan 0.000 0.436 205 Q N 0.208 119.961 119.800 -0.078 0.000 2.172 205 Q HA -0.192 4.164 4.340 0.027 0.000 0.200 205 Q C 1.876 177.767 176.000 -0.181 0.000 0.964 205 Q CA 1.608 57.355 55.803 -0.093 0.000 0.855 205 Q CB -0.041 28.647 28.738 -0.083 0.000 0.918 205 Q HN 0.149 nan 8.270 nan 0.000 0.444 206 Q N -0.383 119.247 119.800 -0.282 0.000 2.124 206 Q HA -0.133 4.223 4.340 0.027 0.000 0.202 206 Q C 1.732 177.286 176.000 -0.744 0.000 0.977 206 Q CA 1.430 56.880 55.803 -0.589 0.000 0.850 206 Q CB -0.480 27.857 28.738 -0.667 0.000 0.901 206 Q HN 0.470 nan 8.270 nan 0.000 0.429 207 L N -0.277 120.744 121.223 -0.336 0.000 2.027 207 L HA -0.031 4.326 4.340 0.027 0.000 0.206 207 L C 2.079 178.967 176.870 0.029 0.000 1.074 207 L CA 1.617 56.430 54.840 -0.045 0.000 0.745 207 L CB -0.583 41.521 42.059 0.076 0.000 0.898 207 L HN 0.369 nan 8.230 nan 0.000 0.433 208 I N -0.264 120.309 120.570 0.005 0.000 2.208 208 I HA -0.316 3.870 4.170 0.027 0.000 0.245 208 I C 1.990 178.146 176.117 0.064 0.000 1.097 208 I CA 1.394 62.747 61.300 0.088 0.000 1.363 208 I CB -0.502 37.568 38.000 0.117 0.000 1.051 208 I HN 0.310 nan 8.210 nan 0.000 0.413 209 D N 0.004 120.369 120.400 -0.057 0.000 2.123 209 D HA -0.201 4.455 4.640 0.027 0.000 0.196 209 D C 1.953 178.259 176.300 0.009 0.000 0.992 209 D CA 1.122 55.077 54.000 -0.075 0.000 0.833 209 D CB -0.246 40.428 40.800 -0.211 0.000 0.954 209 D HN 0.372 nan 8.370 nan 0.000 0.455 210 W N 0.673 121.980 121.300 0.012 0.000 2.358 210 W HA 0.013 4.689 4.660 0.027 0.000 0.303 210 W C 2.347 178.859 176.519 -0.012 0.000 1.208 210 W CA 0.461 57.803 57.345 -0.004 0.000 1.274 210 W CB -0.917 28.537 29.460 -0.010 0.000 1.138 210 W HN 0.088 nan 8.180 nan 0.000 0.515 211 M N -0.393 119.339 119.600 0.219 0.000 2.254 211 M HA -0.139 4.358 4.480 0.027 0.000 0.265 211 M C 1.905 178.223 176.300 0.031 0.000 1.066 211 M CA 1.474 56.842 55.300 0.114 0.000 1.123 211 M CB -0.629 32.033 32.600 0.104 0.000 1.388 211 M HN -0.054 nan 8.290 nan 0.000 0.425 212 E N 0.878 121.078 120.200 0.001 0.000 2.153 212 E HA -0.129 4.237 4.350 0.027 0.000 0.194 212 E C 1.272 177.843 176.600 -0.049 0.000 0.988 212 E CA 1.079 57.417 56.400 -0.104 0.000 0.811 212 E CB 0.112 29.741 29.700 -0.117 0.000 0.746 212 E HN 0.472 nan 8.360 nan 0.000 0.466 213 A N 0.971 123.807 122.820 0.026 0.000 2.412 213 A HA 0.080 4.416 4.320 0.027 0.000 0.253 213 A C -0.399 177.207 177.584 0.036 0.000 1.334 213 A CA -0.254 51.806 52.037 0.039 0.000 0.929 213 A CB -0.243 18.810 19.000 0.089 0.000 0.983 213 A HN 0.164 nan 8.150 nan 0.000 0.508 214 D N 0.339 120.749 120.400 0.018 0.000 2.571 214 D HA 0.022 4.679 4.640 0.027 0.000 0.231 214 D C 1.159 177.465 176.300 0.011 0.000 1.133 214 D CA 0.907 54.916 54.000 0.014 0.000 0.862 214 D CB 0.715 41.513 40.800 -0.004 0.000 1.179 214 D HN 0.106 nan 8.370 nan 0.000 0.474 215 K N 1.747 122.159 120.400 0.021 0.000 2.402 215 K HA 0.065 4.401 4.320 0.027 0.000 0.203 215 K C 0.852 177.467 176.600 0.024 0.000 1.077 215 K CA 0.191 56.491 56.287 0.022 0.000 1.051 215 K CB 1.018 33.537 32.500 0.032 0.000 0.907 215 K HN 0.412 nan 8.250 nan 0.000 0.554 216 V N -3.711 116.218 119.914 0.024 0.000 3.556 216 V HA 0.398 4.534 4.120 0.027 0.000 0.287 216 V C 1.188 177.281 176.094 -0.002 0.000 1.422 216 V CA 0.416 62.728 62.300 0.019 0.000 1.038 216 V CB 0.667 32.511 31.823 0.035 0.000 0.850 216 V HN 0.007 nan 8.190 nan 0.000 0.437 217 A N 0.913 123.730 122.820 -0.006 0.000 2.379 217 A HA 0.564 4.900 4.320 0.027 0.000 0.236 217 A C 1.988 179.558 177.584 -0.022 0.000 1.272 217 A CA 0.633 52.660 52.037 -0.016 0.000 0.886 217 A CB -0.658 18.332 19.000 -0.017 0.000 0.962 217 A HN 0.656 nan 8.150 nan 0.000 0.504 218 G N 1.641 110.429 108.800 -0.020 0.000 2.505 218 G HA2 -0.204 3.772 3.960 0.027 0.000 0.220 218 G HA3 -0.204 3.772 3.960 0.027 0.000 0.220 218 G C -0.505 174.378 174.900 -0.029 0.000 1.145 218 G CA 1.351 46.435 45.100 -0.026 0.000 0.761 218 G HN 0.532 nan 8.290 nan 0.000 0.571 219 P HA 0.211 nan 4.420 nan 0.000 0.249 219 P C 0.815 178.097 177.300 -0.031 0.000 1.241 219 P CA 0.248 63.331 63.100 -0.028 0.000 0.781 219 P CB 0.174 31.860 31.700 -0.024 0.000 1.088 220 L N -1.821 119.383 121.223 -0.031 0.000 2.617 220 L HA 0.243 4.599 4.340 0.027 0.000 0.193 220 L C 2.105 178.954 176.870 -0.035 0.000 1.655 220 L CA -0.598 54.224 54.840 -0.030 0.000 3.079 220 L CB -1.022 41.021 42.059 -0.027 0.000 2.896 220 L HN -0.292 nan 8.230 nan 0.000 0.876 221 L N -0.139 121.066 121.223 -0.030 0.000 2.131 221 L HA -0.134 4.222 4.340 0.027 0.000 0.210 221 L C 2.721 179.556 176.870 -0.057 0.000 1.092 221 L CA 1.231 56.052 54.840 -0.032 0.000 0.759 221 L CB -0.482 41.573 42.059 -0.006 0.000 0.903 221 L HN 0.388 nan 8.230 nan 0.000 0.435 222 R N -0.099 120.369 120.500 -0.054 0.000 2.152 222 R HA -0.135 4.222 4.340 0.027 0.000 0.232 222 R C 2.487 178.740 176.300 -0.079 0.000 1.117 222 R CA 1.473 57.532 56.100 -0.067 0.000 0.981 222 R CB -0.279 29.988 30.300 -0.055 0.000 0.870 222 R HN 0.439 nan 8.270 nan 0.000 0.451 223 S N -0.609 115.049 115.700 -0.070 0.000 2.522 223 S HA 0.060 4.546 4.470 0.027 0.000 0.227 223 S C 1.648 176.190 174.600 -0.097 0.000 0.986 223 S CA 0.642 58.798 58.200 -0.073 0.000 0.929 223 S CB 0.512 63.678 63.200 -0.056 0.000 0.769 223 S HN 0.303 nan 8.310 nan 0.000 0.529 224 A N 0.160 122.909 122.820 -0.118 0.000 2.390 224 A HA 0.547 4.883 4.320 0.027 0.000 0.232 224 A C 0.424 177.856 177.584 -0.253 0.000 1.233 224 A CA -0.409 51.533 52.037 -0.157 0.000 0.907 224 A CB -0.107 18.816 19.000 -0.130 0.000 0.967 224 A HN 0.466 nan 8.150 nan 0.000 0.512 225 L N 2.137 123.208 121.223 -0.254 0.000 2.360 225 L HA 0.394 4.750 4.340 0.027 0.000 0.276 225 L C -2.306 174.307 176.870 -0.427 0.000 1.121 225 L CA -1.618 52.994 54.840 -0.380 0.000 0.845 225 L CB 0.423 42.353 42.059 -0.216 0.000 1.143 225 L HN 0.056 nan 8.230 nan 0.000 0.452 226 P HA 0.310 nan 4.420 nan 0.000 0.276 226 P C -1.189 175.988 177.300 -0.205 0.000 1.261 226 P CA -0.647 62.170 63.100 -0.472 0.000 0.800 226 P CB 0.511 31.832 31.700 -0.631 0.000 1.066 227 A N 0.759 123.546 122.820 -0.056 0.000 2.540 227 A HA 0.411 4.748 4.320 0.027 0.000 0.239 227 A C 1.478 179.158 177.584 0.160 0.000 1.061 227 A CA 0.749 52.808 52.037 0.037 0.000 0.758 227 A CB -1.515 17.496 19.000 0.018 0.000 0.991 227 A HN 0.902 nan 8.150 nan 0.000 0.502 228 G N 0.676 109.561 108.800 0.142 0.000 2.205 228 G HA2 -0.260 3.716 3.960 0.027 0.000 0.261 228 G HA3 -0.260 3.716 3.960 0.027 0.000 0.261 228 G C 0.058 175.078 174.900 0.201 0.000 0.980 228 G CA 0.469 45.657 45.100 0.146 0.000 0.632 228 G HN 0.771 nan 8.290 nan 0.000 0.533 229 W N 0.144 121.413 121.300 -0.052 0.000 2.126 229 W HA 0.666 5.338 4.660 0.021 0.000 0.346 229 W C 0.679 177.215 176.519 0.030 0.000 1.279 229 W CA -0.930 56.387 57.345 -0.047 0.000 1.259 229 W CB 0.102 29.484 29.460 -0.130 0.000 1.133 229 W HN 0.108 nan 8.180 nan 0.000 0.592 230 F N 3.897 123.911 119.950 0.108 0.000 2.385 230 F HA 0.581 5.123 4.527 0.026 0.000 0.336 230 F C -0.437 175.428 175.800 0.109 0.000 1.100 230 F CA -0.830 57.214 58.000 0.072 0.000 1.116 230 F CB 0.377 39.387 39.000 0.016 0.000 1.166 230 F HN 0.141 nan 8.300 nan 0.000 0.511 231 I N 4.757 124.993 120.570 -0.556 0.000 2.656 231 I HA 0.673 4.859 4.170 0.027 0.000 0.292 231 I C -1.702 174.033 176.117 -0.637 0.000 1.144 231 I CA -0.667 60.403 61.300 -0.383 0.000 1.038 231 I CB 1.770 39.698 38.000 -0.121 0.000 1.244 231 I HN 0.749 nan 8.210 nan 0.000 0.420 232 A N 5.704 128.350 122.820 -0.289 0.000 2.332 232 A HA 0.762 5.098 4.320 0.027 0.000 0.300 232 A C -1.543 176.041 177.584 0.000 0.000 1.153 232 A CA -0.426 51.542 52.037 -0.114 0.000 0.764 232 A CB 0.750 19.803 19.000 0.087 0.000 1.174 232 A HN 0.714 nan 8.150 nan 0.000 0.467 233 D N 0.947 121.341 120.400 -0.011 0.000 2.610 233 D HA 0.760 5.416 4.640 0.027 0.000 0.271 233 D C -0.914 175.393 176.300 0.012 0.000 1.174 233 D CA -0.715 53.289 54.000 0.006 0.000 0.949 233 D CB 1.266 42.060 40.800 -0.011 0.000 1.430 233 D HN 0.287 nan 8.370 nan 0.000 0.467 234 K N -0.190 120.214 120.400 0.007 0.000 2.588 234 K HA 0.496 4.833 4.320 0.027 0.000 0.250 234 K C -1.167 175.432 176.600 -0.001 0.000 0.972 234 K CA -0.335 55.956 56.287 0.007 0.000 0.821 234 K CB 1.520 34.028 32.500 0.013 0.000 1.249 234 K HN 0.615 nan 8.250 nan 0.000 0.442 235 S N 1.434 117.134 115.700 0.000 0.000 2.730 235 S HA 0.936 5.422 4.470 0.027 0.000 0.284 235 S C 0.181 174.800 174.600 0.030 0.000 1.153 235 S CA -0.304 57.897 58.200 0.002 0.000 0.995 235 S CB 1.595 64.789 63.200 -0.008 0.000 1.058 235 S HN 0.814 nan 8.310 nan 0.000 0.552 236 G N -1.121 107.707 108.800 0.046 0.000 2.698 236 G HA2 0.735 4.712 3.960 0.027 0.000 0.293 236 G HA3 0.735 4.712 3.960 0.027 0.000 0.293 236 G C -1.413 173.525 174.900 0.063 0.000 1.437 236 G CA -0.414 44.730 45.100 0.073 0.000 0.852 236 G HN 1.216 nan 8.290 nan 0.000 0.499 237 A N -0.768 122.081 122.820 0.048 0.000 2.515 237 A HA 1.051 5.388 4.320 0.027 0.000 0.296 237 A C 0.054 177.667 177.584 0.049 0.000 1.094 237 A CA -0.029 52.031 52.037 0.038 0.000 0.718 237 A CB 1.997 20.993 19.000 -0.008 0.000 1.307 237 A HN 2.256 nan 8.150 nan 0.000 0.408 241 R N -0.214 120.305 120.500 0.032 0.000 3.531 241 R HA -0.213 4.143 4.340 0.027 0.000 0.280 241 R C 0.561 176.889 176.300 0.048 0.000 1.130 241 R CA 0.721 56.842 56.100 0.035 0.000 0.757 241 R CB -2.137 28.182 30.300 0.032 0.000 1.218 241 R HN 1.072 nan 8.270 nan 0.000 0.454 242 G N -0.322 108.506 108.800 0.045 0.000 2.203 242 G HA2 -0.383 3.594 3.960 0.027 0.000 0.263 242 G HA3 -0.383 3.594 3.960 0.027 0.000 0.263 242 G C 0.137 175.080 174.900 0.072 0.000 1.012 242 G CA 0.558 45.689 45.100 0.051 0.000 0.749 242 G HN 0.444 nan 8.290 nan 0.000 0.512 243 S N -0.570 115.178 115.700 0.080 0.000 2.549 243 S HA 0.627 5.113 4.470 0.027 0.000 0.283 243 S C 0.424 175.086 174.600 0.103 0.000 1.320 243 S CA 0.209 58.476 58.200 0.112 0.000 1.058 243 S CB 1.728 64.994 63.200 0.111 0.000 0.882 243 S HN 0.785 nan 8.310 nan 0.000 0.498 244 R N 0.616 121.195 120.500 0.132 0.000 2.594 244 R HA 0.632 4.988 4.340 0.027 0.000 0.265 244 R C -0.665 175.715 176.300 0.132 0.000 1.070 244 R CA -0.053 56.109 56.100 0.103 0.000 0.909 244 R CB 1.492 31.827 30.300 0.059 0.000 1.243 244 R HN 0.863 nan 8.270 nan 0.000 0.455 245 G N 2.158 111.012 108.800 0.090 0.000 2.623 245 G HA2 0.633 4.609 3.960 0.027 0.000 0.290 245 G HA3 0.633 4.609 3.960 0.027 0.000 0.290 245 G C -1.869 172.975 174.900 -0.094 0.000 1.437 245 G CA -0.485 44.608 45.100 -0.011 0.000 0.798 245 G HN 0.638 nan 8.290 nan 0.000 0.488 246 I N 0.199 120.620 120.570 -0.249 0.000 2.787 246 I HA 0.617 4.803 4.170 0.027 0.000 0.294 246 I C -1.187 174.788 176.117 -0.236 0.000 1.365 246 I CA -1.300 59.901 61.300 -0.164 0.000 1.029 246 I CB 2.133 40.077 38.000 -0.092 0.000 1.313 246 I HN 0.716 nan 8.210 nan 0.000 0.431 247 I N 4.471 124.965 120.570 -0.127 0.000 2.530 247 I HA 1.001 5.187 4.170 0.027 0.000 0.297 247 I C -0.906 175.197 176.117 -0.023 0.000 1.011 247 I CA -0.442 60.805 61.300 -0.089 0.000 1.107 247 I CB 1.920 39.900 38.000 -0.034 0.000 1.285 247 I HN 0.649 nan 8.210 nan 0.000 0.436 248 A N 3.933 126.755 122.820 0.004 0.000 2.589 248 A HA 0.878 5.214 4.320 0.027 0.000 0.296 248 A C -1.255 176.387 177.584 0.097 0.000 1.062 248 A CA -0.472 51.595 52.037 0.050 0.000 0.686 248 A CB 1.600 20.631 19.000 0.051 0.000 1.282 248 A HN 1.277 nan 8.150 nan 0.000 0.404 249 A N 1.420 124.330 122.820 0.150 0.000 2.318 249 A HA 0.845 5.182 4.320 0.027 0.000 0.324 249 A C -0.420 177.357 177.584 0.321 0.000 1.170 249 A CA -0.299 51.870 52.037 0.219 0.000 0.810 249 A CB 0.342 19.476 19.000 0.224 0.000 1.198 249 A HN 2.152 nan 8.150 nan 0.000 0.484 250 L N 0.032 121.469 121.223 0.358 0.000 2.491 250 L HA 1.082 5.438 4.340 0.027 0.000 0.254 250 L C -0.229 176.890 176.870 0.415 0.000 1.048 250 L CA -0.607 54.487 54.840 0.423 0.000 0.855 250 L CB 1.999 44.273 42.059 0.359 0.000 1.466 250 L HN 1.305 nan 8.230 nan 0.000 0.409 251 G N -0.084 108.880 108.800 0.273 0.000 2.387 251 G HA2 0.525 4.502 3.960 0.027 0.000 0.294 251 G HA3 0.525 4.502 3.960 0.027 0.000 0.294 251 G C -3.450 171.025 174.900 -0.708 0.000 1.509 251 G CA -0.622 44.392 45.100 -0.144 0.000 0.806 251 G HN 0.537 nan 8.290 nan 0.000 0.546 255 G N 2.392 111.164 108.800 -0.048 0.000 2.155 255 G HA2 -0.308 3.668 3.960 0.027 0.000 0.257 255 G HA3 -0.308 3.668 3.960 0.027 0.000 0.257 255 G C 0.243 175.130 174.900 -0.021 0.000 0.983 255 G CA 1.085 46.222 45.100 0.062 0.000 0.676 255 G HN 0.435 nan 8.290 nan 0.000 0.528 256 K N -0.420 119.897 120.400 -0.139 0.000 2.469 256 K HA 0.684 5.021 4.320 0.027 0.000 0.254 256 K C -3.349 173.075 176.600 -0.293 0.000 0.939 256 K CA -2.376 53.703 56.287 -0.346 0.000 0.812 256 K CB 3.462 35.815 32.500 -0.245 0.000 1.301 256 K HN 0.040 nan 8.250 nan 0.000 0.433 257 P HA 0.037 nan 4.420 nan 0.000 0.280 257 P C -0.029 177.259 177.300 -0.020 0.000 1.244 257 P CA -0.276 62.771 63.100 -0.088 0.000 0.784 257 P CB 1.291 32.920 31.700 -0.118 0.000 0.913 258 S N 2.274 118.045 115.700 0.118 0.000 2.728 258 S HA 0.276 4.762 4.470 0.027 0.000 0.257 258 S C 0.501 175.171 174.600 0.117 0.000 1.060 258 S CA -0.458 57.806 58.200 0.107 0.000 1.126 258 S CB 0.327 63.612 63.200 0.141 0.000 1.099 258 S HN 0.409 nan 8.310 nan 0.000 0.617 259 R N 0.038 120.652 120.500 0.189 0.000 2.740 259 R HA 0.624 4.981 4.340 0.027 0.000 0.273 259 R C -1.678 174.704 176.300 0.137 0.000 0.998 259 R CA -0.638 55.527 56.100 0.108 0.000 0.900 259 R CB 1.771 32.087 30.300 0.027 0.000 1.223 259 R HN 0.194 nan 8.270 nan 0.000 0.466 260 I N 1.936 122.540 120.570 0.058 0.000 2.404 260 I HA 0.380 4.566 4.170 0.027 0.000 0.293 260 I C -0.585 175.525 176.117 -0.012 0.000 0.992 260 I CA -0.928 60.398 61.300 0.043 0.000 1.149 260 I CB 2.002 40.014 38.000 0.020 0.000 1.315 260 I HN 0.156 nan 8.210 nan 0.000 0.446 261 V N 7.090 126.999 119.914 -0.009 0.000 2.604 261 V HA 0.521 4.657 4.120 0.027 0.000 0.305 261 V C -0.372 175.641 176.094 -0.135 0.000 1.043 261 V CA -0.662 61.579 62.300 -0.099 0.000 0.888 261 V CB 2.392 34.215 31.823 -0.000 0.000 0.995 261 V HN 0.378 nan 8.190 nan 0.000 0.429 262 V N 5.802 125.574 119.914 -0.237 0.000 2.638 262 V HA 0.589 4.726 4.120 0.027 0.000 0.306 262 V C -0.643 175.266 176.094 -0.308 0.000 1.052 262 V CA -0.378 61.761 62.300 -0.269 0.000 0.885 262 V CB 1.974 33.676 31.823 -0.202 0.000 0.999 262 V HN 0.705 nan 8.190 nan 0.000 0.424 263 I N 4.855 125.197 120.570 -0.379 0.000 2.499 263 I HA 0.555 4.741 4.170 0.027 0.000 0.288 263 I C -1.500 174.320 176.117 -0.495 0.000 1.048 263 I CA -0.609 60.535 61.300 -0.260 0.000 1.062 263 I CB 2.056 40.019 38.000 -0.061 0.000 1.238 263 I HN 0.457 nan 8.210 nan 0.000 0.426 264 Y N 2.973 123.098 120.300 -0.291 0.000 2.462 264 Y HA 0.661 5.228 4.550 0.027 0.000 0.346 264 Y C 0.205 175.873 175.900 -0.387 0.000 0.976 264 Y CA -0.782 57.083 58.100 -0.392 0.000 1.044 264 Y CB 2.510 40.565 38.460 -0.674 0.000 1.230 264 Y HN 0.436 nan 8.280 nan 0.000 0.455 265 T N 0.981 115.606 114.554 0.119 0.000 2.916 265 T HA 0.689 5.055 4.350 0.027 0.000 0.305 265 T C -1.353 173.535 174.700 0.313 0.000 1.119 265 T CA -0.339 61.903 62.100 0.237 0.000 1.008 265 T CB 1.627 70.578 68.868 0.138 0.000 1.129 265 T HN 0.716 nan 8.240 nan 0.000 0.480 266 T N 0.862 115.612 114.554 0.328 0.000 2.889 266 T HA 0.599 4.965 4.350 0.027 0.000 0.315 266 T C 0.710 175.492 174.700 0.137 0.000 1.291 266 T CA 0.955 63.180 62.100 0.207 0.000 1.028 266 T CB 0.847 69.833 68.868 0.197 0.000 1.235 266 T HN 1.728 nan 8.240 nan 0.000 0.491 267 G N 1.738 110.591 108.800 0.088 0.000 2.213 267 G HA2 -0.194 3.782 3.960 0.027 0.000 0.226 267 G HA3 -0.194 3.782 3.960 0.027 0.000 0.226 267 G C 0.448 175.382 174.900 0.056 0.000 0.992 267 G CA 0.429 45.566 45.100 0.061 0.000 0.632 267 G HN 1.062 nan 8.290 nan 0.000 0.511 268 S N -0.034 115.705 115.700 0.064 0.000 2.576 268 S HA 0.443 4.929 4.470 0.027 0.000 0.276 268 S C 1.276 175.899 174.600 0.038 0.000 1.339 268 S CA 0.516 58.746 58.200 0.050 0.000 1.039 268 S CB 0.987 64.217 63.200 0.051 0.000 0.902 268 S HN 0.438 nan 8.310 nan 0.000 0.516 269 Q N 1.536 121.354 119.800 0.030 0.000 2.319 269 Q HA 0.325 4.681 4.340 0.027 0.000 0.202 269 Q C 0.401 176.413 176.000 0.019 0.000 0.896 269 Q CA -0.245 55.572 55.803 0.023 0.000 0.942 269 Q CB 0.438 29.188 28.738 0.019 0.000 1.083 269 Q HN 0.699 nan 8.270 nan 0.000 0.510 270 A N 1.362 124.195 122.820 0.021 0.000 2.386 270 A HA 0.305 4.641 4.320 0.027 0.000 0.248 270 A C 0.628 178.221 177.584 0.014 0.000 1.082 270 A CA -0.320 51.727 52.037 0.016 0.000 0.789 270 A CB 0.201 19.211 19.000 0.017 0.000 1.025 270 A HN 0.302 nan 8.150 nan 0.000 0.490 271 T N -0.066 114.494 114.554 0.009 0.000 2.860 271 T HA 0.264 4.630 4.350 0.027 0.000 0.299 271 T C 1.096 175.799 174.700 0.005 0.000 1.045 271 T CA 0.322 62.425 62.100 0.006 0.000 1.071 271 T CB 0.379 69.249 68.868 0.003 0.000 0.985 271 T HN 0.591 nan 8.240 nan 0.000 0.537 272 M N 1.009 120.610 119.600 0.002 0.000 2.106 272 M HA -0.117 4.379 4.480 0.027 0.000 0.259 272 M C 1.519 177.816 176.300 -0.004 0.000 1.068 272 M CA 1.807 57.106 55.300 -0.001 0.000 1.100 272 M CB -1.096 31.499 32.600 -0.008 0.000 1.351 272 M HN 0.726 nan 8.290 nan 0.000 0.404 273 D N -0.264 120.132 120.400 -0.006 0.000 2.144 273 D HA -0.164 4.493 4.640 0.027 0.000 0.199 273 D C 1.974 178.269 176.300 -0.008 0.000 0.984 273 D CA 1.420 55.415 54.000 -0.008 0.000 0.834 273 D CB -0.180 40.615 40.800 -0.008 0.000 0.955 273 D HN 0.571 nan 8.370 nan 0.000 0.465 274 E N 0.125 120.322 120.200 -0.005 0.000 2.046 274 E HA -0.044 4.322 4.350 0.027 0.000 0.190 274 E C 2.244 178.841 176.600 -0.004 0.000 0.982 274 E CA 0.455 56.852 56.400 -0.004 0.000 0.800 274 E CB 0.210 29.910 29.700 -0.000 0.000 0.756 274 E HN 0.116 nan 8.360 nan 0.000 0.449 275 R N 0.542 121.043 120.500 0.001 0.000 2.073 275 R HA -0.111 4.245 4.340 0.027 0.000 0.234 275 R C 2.081 178.379 176.300 -0.004 0.000 1.134 275 R CA 1.382 57.484 56.100 0.004 0.000 0.952 275 R CB -0.212 30.096 30.300 0.014 0.000 0.850 275 R HN 0.138 nan 8.270 nan 0.000 0.433 276 N N 0.607 119.303 118.700 -0.008 0.000 2.069 276 N HA -0.152 4.604 4.740 0.027 0.000 0.191 276 N C 1.710 177.209 175.510 -0.019 0.000 1.031 276 N CA 1.280 54.322 53.050 -0.014 0.000 0.852 276 N CB -0.257 38.220 38.487 -0.016 0.000 1.018 276 N HN 0.202 nan 8.380 nan 0.000 0.423 277 R N 0.493 120.981 120.500 -0.019 0.000 2.091 277 R HA -0.063 4.293 4.340 0.027 0.000 0.238 277 R C 1.981 178.264 176.300 -0.028 0.000 1.136 277 R CA 1.039 57.125 56.100 -0.024 0.000 0.959 277 R CB -0.105 30.183 30.300 -0.021 0.000 0.856 277 R HN 0.308 nan 8.270 nan 0.000 0.437 278 Q N 0.416 120.201 119.800 -0.025 0.000 2.119 278 Q HA -0.082 4.275 4.340 0.027 0.000 0.201 278 Q C 2.173 178.149 176.000 -0.040 0.000 0.972 278 Q CA 1.277 57.059 55.803 -0.034 0.000 0.847 278 Q CB -0.118 28.602 28.738 -0.030 0.000 0.903 278 Q HN 0.433 nan 8.270 nan 0.000 0.433 279 I N 0.420 120.972 120.570 -0.030 0.000 2.315 279 I HA -0.225 3.961 4.170 0.027 0.000 0.248 279 I C 2.235 178.336 176.117 -0.027 0.000 1.117 279 I CA 0.901 62.184 61.300 -0.028 0.000 1.404 279 I CB -0.352 37.634 38.000 -0.022 0.000 1.071 279 I HN 0.046 nan 8.210 nan 0.000 0.419 280 A N 0.348 123.150 122.820 -0.031 0.000 1.933 280 A HA -0.184 4.153 4.320 0.027 0.000 0.218 280 A C 2.215 179.774 177.584 -0.041 0.000 1.175 280 A CA 1.430 53.445 52.037 -0.036 0.000 0.628 280 A CB -0.348 18.628 19.000 -0.039 0.000 0.814 280 A HN 0.325 nan 8.150 nan 0.000 0.444 281 E N -0.023 120.152 120.200 -0.043 0.000 2.107 281 E HA -0.097 4.269 4.350 0.027 0.000 0.191 281 E C 1.974 178.544 176.600 -0.050 0.000 0.982 281 E CA 0.835 57.207 56.400 -0.046 0.000 0.809 281 E CB -0.370 29.302 29.700 -0.046 0.000 0.756 281 E HN 0.744 nan 8.360 nan 0.000 0.459 282 I N 0.832 121.365 120.570 -0.062 0.000 2.163 282 I HA -0.212 3.974 4.170 0.027 0.000 0.243 282 I C 2.528 178.636 176.117 -0.015 0.000 1.085 282 I CA 1.385 62.637 61.300 -0.081 0.000 1.347 282 I CB -0.691 37.238 38.000 -0.119 0.000 1.044 282 I HN 0.114 nan 8.210 nan 0.000 0.408 283 G N 0.602 109.407 108.800 0.007 0.000 2.440 283 G HA2 -0.280 3.697 3.960 0.027 0.000 0.218 283 G HA3 -0.280 3.697 3.960 0.027 0.000 0.218 283 G C 1.861 176.758 174.900 -0.005 0.000 1.154 283 G CA 0.931 46.047 45.100 0.027 0.000 0.767 283 G HN 0.510 nan 8.290 nan 0.000 0.552 284 A N 0.432 123.229 122.820 -0.040 0.000 1.933 284 A HA -0.011 4.325 4.320 0.027 0.000 0.218 284 A C 2.647 180.206 177.584 -0.041 0.000 1.175 284 A CA 2.344 54.339 52.037 -0.069 0.000 0.628 284 A CB -0.757 18.199 19.000 -0.073 0.000 0.814 284 A HN 0.459 nan 8.150 nan 0.000 0.444 285 S N -0.572 115.133 115.700 0.008 0.000 2.368 285 S HA -0.134 4.352 4.470 0.027 0.000 0.224 285 S C 1.978 176.692 174.600 0.190 0.000 1.029 285 S CA 1.398 59.654 58.200 0.093 0.000 0.988 285 S CB -0.511 62.741 63.200 0.088 0.000 0.838 285 S HN 0.650 nan 8.310 nan 0.000 0.462 286 L N 1.256 122.582 121.223 0.172 0.000 2.079 286 L HA -0.000 4.356 4.340 0.027 0.000 0.210 286 L C 1.924 179.013 176.870 0.365 0.000 1.081 286 L CA 1.740 56.749 54.840 0.282 0.000 0.752 286 L CB -0.478 41.770 42.059 0.315 0.000 0.896 286 L HN 0.302 nan 8.230 nan 0.000 0.433 287 I N -0.039 120.644 120.570 0.189 0.000 2.333 287 I HA -0.198 3.989 4.170 0.027 0.000 0.246 287 I C 2.494 178.632 176.117 0.035 0.000 1.106 287 I CA 1.311 62.651 61.300 0.066 0.000 1.411 287 I CB -1.171 36.660 38.000 -0.281 0.000 1.082 287 I HN 0.442 nan 8.210 nan 0.000 0.420 288 K N 0.481 120.823 120.400 -0.097 0.000 2.103 288 K HA -0.178 4.158 4.320 0.027 0.000 0.207 288 K C 1.435 177.845 176.600 -0.316 0.000 1.048 288 K CA 1.362 57.482 56.287 -0.279 0.000 0.930 288 K CB 0.013 32.224 32.500 -0.481 0.000 0.716 288 K HN 0.411 nan 8.250 nan 0.000 0.444 289 H N -1.058 118.044 119.070 0.054 0.000 2.507 289 H HA -0.014 4.558 4.556 0.026 0.000 0.294 289 H C 0.256 175.675 175.328 0.152 0.000 1.064 289 H CA -0.445 55.591 56.048 -0.021 0.000 1.138 289 H CB -0.254 29.357 29.762 -0.252 0.000 1.515 289 H HN 0.321 nan 8.280 nan 0.000 0.547 290 W N 0.000 121.382 121.300 0.137 0.000 2.388 290 W HA 0.000 4.678 4.660 0.031 0.000 0.303 290 W CA 0.000 57.458 57.345 0.189 0.000 1.226 290 W CB 0.000 29.634 29.460 0.290 0.000 1.126 290 W HN 0.000 nan 8.180 nan 0.000 0.535