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 3c7v_1_C 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 GAGERGSRGI IAALGPDGKP SRIVVIYTTG SQATMDERNR DATA SEQUENCE QIAEIGASLI KHW 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 0.000 175.395 175.328 0.112 0.000 0.993 26 H CA 0.000 56.093 56.048 0.076 0.000 1.023 26 H CB 0.000 29.757 29.762 -0.008 0.000 1.292 27 P HA -0.311 nan 4.420 nan 0.000 0.239 27 P C 1.397 178.644 177.300 -0.088 0.000 0.787 27 P CA 2.423 65.532 63.100 0.015 0.000 1.114 27 P CB 0.360 32.205 31.700 0.241 0.000 0.735 28 E N -1.789 118.189 120.200 -0.370 0.000 4.520 28 E HA -0.087 4.263 4.350 -0.000 0.000 0.569 28 E C 0.618 177.052 176.600 -0.277 0.000 1.225 28 E CA 1.599 57.728 56.400 -0.452 0.000 3.810 28 E CB -0.216 28.965 29.700 -0.864 0.000 1.842 28 E HN 0.274 nan 8.360 nan 0.000 0.397 29 T N -1.728 112.659 114.554 -0.277 0.000 13.111 29 T HA -0.221 4.129 4.350 -0.000 0.000 0.409 29 T C 1.061 175.637 174.700 -0.207 0.000 1.518 29 T CA 1.092 63.076 62.100 -0.194 0.000 2.479 29 T CB -1.236 67.591 68.868 -0.068 0.000 2.698 29 T HN 0.314 nan 8.240 nan 0.000 0.544 30 L N 1.865 123.028 121.223 -0.101 0.000 2.465 30 L HA 0.217 4.557 4.340 -0.000 0.000 0.224 30 L C 2.481 179.196 176.870 -0.258 0.000 1.145 30 L CA 1.436 56.179 54.840 -0.162 0.000 0.834 30 L CB -0.478 41.592 42.059 0.017 0.000 0.944 30 L HN 0.448 nan 8.230 nan 0.000 0.451 31 V N -0.533 119.274 119.914 -0.179 0.000 2.548 31 V HA -0.228 3.892 4.120 -0.000 0.000 0.249 31 V C 2.610 178.593 176.094 -0.185 0.000 1.055 31 V CA 1.568 63.773 62.300 -0.158 0.000 1.065 31 V CB -0.018 31.737 31.823 -0.112 0.000 0.681 31 V HN 0.422 nan 8.190 nan 0.000 0.462 32 K N -0.141 120.136 120.400 -0.205 0.000 2.228 32 K HA 0.043 4.363 4.320 -0.000 0.000 0.202 32 K C 1.685 178.132 176.600 -0.255 0.000 1.051 32 K CA 1.688 57.856 56.287 -0.199 0.000 0.960 32 K CB -0.363 32.023 32.500 -0.190 0.000 0.743 32 K HN 0.415 nan 8.250 nan 0.000 0.458 33 V N 1.564 121.263 119.914 -0.359 0.000 2.719 33 V HA -0.115 4.005 4.120 -0.000 0.000 0.252 33 V C 2.384 178.162 176.094 -0.526 0.000 1.065 33 V CA 1.420 63.439 62.300 -0.468 0.000 1.086 33 V CB -0.403 31.053 31.823 -0.611 0.000 0.700 33 V HN 0.344 nan 8.190 nan 0.000 0.467 34 K N 0.776 120.899 120.400 -0.462 0.000 2.025 34 K HA -0.214 4.106 4.320 -0.000 0.000 0.207 34 K C 1.684 178.190 176.600 -0.156 0.000 1.049 34 K CA 2.120 58.226 56.287 -0.302 0.000 0.933 34 K CB -0.431 31.954 32.500 -0.191 0.000 0.714 34 K HN 0.395 nan 8.250 nan 0.000 0.438 35 D N 0.929 121.246 120.400 -0.140 0.000 2.097 35 D HA -0.099 4.541 4.640 -0.000 0.000 0.195 35 D C 1.885 178.139 176.300 -0.077 0.000 0.989 35 D CA 1.538 55.486 54.000 -0.088 0.000 0.827 35 D CB -0.411 40.339 40.800 -0.084 0.000 0.966 35 D HN 0.352 nan 8.370 nan 0.000 0.456 36 A N 1.232 123.986 122.820 -0.110 0.000 2.009 36 A HA -0.291 4.029 4.320 -0.000 0.000 0.222 36 A C 1.982 179.549 177.584 -0.029 0.000 1.175 36 A CA 2.359 54.347 52.037 -0.083 0.000 0.651 36 A CB -0.653 18.274 19.000 -0.122 0.000 0.815 36 A HN 0.549 nan 8.150 nan 0.000 0.459 37 E N -1.395 118.795 120.200 -0.017 0.000 2.307 37 E HA -0.002 4.348 4.350 -0.000 0.000 0.195 37 E C 0.969 177.592 176.600 0.038 0.000 0.975 37 E CA 0.641 57.071 56.400 0.050 0.000 0.878 37 E CB -0.230 29.544 29.700 0.124 0.000 0.845 37 E HN 0.443 nan 8.360 nan 0.000 0.488 38 D N 1.100 121.506 120.400 0.009 0.000 2.194 38 D HA -0.093 4.547 4.640 -0.000 0.000 0.204 38 D C 1.906 178.209 176.300 0.005 0.000 0.964 38 D CA 0.897 54.903 54.000 0.009 0.000 0.846 38 D CB 0.113 40.910 40.800 -0.005 0.000 0.962 38 D HN 0.111 nan 8.370 nan 0.000 0.490 39 Q N -0.422 119.375 119.800 -0.005 0.000 2.212 39 Q HA 0.033 4.373 4.340 -0.000 0.000 0.199 39 Q C 1.588 177.591 176.000 0.006 0.000 0.950 39 Q CA 0.577 56.377 55.803 -0.005 0.000 0.863 39 Q CB 0.125 28.852 28.738 -0.017 0.000 0.944 39 Q HN 0.280 nan 8.270 nan 0.000 0.465 40 L N -0.564 120.667 121.223 0.014 0.000 2.513 40 L HA 0.236 4.576 4.340 -0.000 0.000 0.222 40 L C 0.989 177.882 176.870 0.038 0.000 1.096 40 L CA 0.968 55.823 54.840 0.026 0.000 0.857 40 L CB -0.522 41.557 42.059 0.033 0.000 1.026 40 L HN 0.345 nan 8.230 nan 0.000 0.469 41 G N 0.194 109.018 108.800 0.040 0.000 2.338 41 G HA2 -0.018 3.942 3.960 -0.000 0.000 0.296 41 G HA3 -0.018 3.942 3.960 -0.000 0.000 0.296 41 G C 0.283 175.219 174.900 0.061 0.000 1.040 41 G CA 0.571 45.699 45.100 0.046 0.000 1.004 41 G HN 0.731 nan 8.290 nan 0.000 0.509 42 A N -0.818 122.052 122.820 0.083 0.000 2.602 42 A HA 0.882 5.202 4.320 -0.000 0.000 0.290 42 A C 0.084 177.764 177.584 0.161 0.000 1.114 42 A CA -0.786 51.316 52.037 0.108 0.000 0.683 42 A CB 0.992 20.057 19.000 0.108 0.000 1.281 42 A HN 0.537 nan 8.150 nan 0.000 0.416 43 R N -0.085 120.538 120.500 0.205 0.000 2.438 43 R HA 0.510 4.850 4.340 -0.000 0.000 0.287 43 R C -1.093 175.478 176.300 0.451 0.000 1.077 43 R CA -0.170 56.118 56.100 0.315 0.000 1.034 43 R CB 0.913 31.370 30.300 0.262 0.000 0.993 43 R HN 0.385 nan 8.270 nan 0.000 0.459 44 V N 1.523 121.713 119.914 0.460 0.000 2.588 44 V HA 0.572 4.691 4.120 -0.000 0.000 0.304 44 V C 0.232 176.565 176.094 0.399 0.000 1.042 44 V CA -0.863 61.628 62.300 0.319 0.000 0.877 44 V CB 2.117 34.073 31.823 0.222 0.000 0.996 44 V HN 0.963 nan 8.190 nan 0.000 0.425 45 G N 2.705 111.476 108.800 -0.049 0.000 2.513 45 G HA2 0.683 4.643 3.960 -0.000 0.000 0.317 45 G HA3 0.683 4.643 3.960 -0.000 0.000 0.317 45 G C -1.940 173.030 174.900 0.117 0.000 1.277 45 G CA -0.555 44.565 45.100 0.032 0.000 0.955 45 G HN 0.781 nan 8.290 nan 0.000 0.484 46 Y N 1.797 122.158 120.300 0.102 0.000 2.519 46 Y HA 0.763 5.312 4.550 -0.000 0.000 0.336 46 Y C -1.765 174.182 175.900 0.078 0.000 1.089 46 Y CA -1.618 56.518 58.100 0.060 0.000 1.025 46 Y CB 1.789 40.300 38.460 0.085 0.000 1.318 46 Y HN 0.690 nan 8.280 nan 0.000 0.452 47 I N 4.605 124.890 120.570 -0.475 0.000 2.787 47 I HA 0.389 4.559 4.170 -0.000 0.000 0.294 47 I C -2.016 173.833 176.117 -0.447 0.000 1.365 47 I CA -0.440 60.532 61.300 -0.548 0.000 1.029 47 I CB 2.073 39.952 38.000 -0.202 0.000 1.313 47 I HN 0.874 nan 8.210 nan 0.000 0.431 48 E N 6.808 126.743 120.200 -0.441 0.000 2.234 48 E HA 0.600 4.950 4.350 -0.000 0.000 0.266 48 E C -2.043 174.419 176.600 -0.230 0.000 0.877 48 E CA -0.614 55.637 56.400 -0.248 0.000 0.758 48 E CB 1.914 31.487 29.700 -0.212 0.000 1.170 48 E HN 0.443 nan 8.360 nan 0.000 0.415 49 L N 3.062 124.187 121.223 -0.163 0.000 2.354 49 L HA 0.335 4.675 4.340 -0.000 0.000 0.264 49 L C -0.619 176.167 176.870 -0.139 0.000 1.008 49 L CA -0.648 54.105 54.840 -0.146 0.000 0.819 49 L CB 1.893 43.899 42.059 -0.088 0.000 1.339 49 L HN 0.597 nan 8.230 nan 0.000 0.420 50 D N 0.387 120.704 120.400 -0.139 0.000 2.348 50 D HA 0.162 4.801 4.640 -0.000 0.000 0.253 50 D C 0.992 177.258 176.300 -0.057 0.000 1.161 50 D CA -0.241 53.693 54.000 -0.110 0.000 0.876 50 D CB 0.929 41.665 40.800 -0.107 0.000 1.160 50 D HN 0.437 nan 8.370 nan 0.000 0.459 51 L N 4.937 126.146 121.223 -0.024 0.000 2.017 51 L HA -0.134 4.206 4.340 -0.000 0.000 0.208 51 L C 1.501 178.362 176.870 -0.015 0.000 1.073 51 L CA 1.759 56.596 54.840 -0.004 0.000 0.745 51 L CB -0.802 41.270 42.059 0.022 0.000 0.894 51 L HN 0.529 nan 8.230 nan 0.000 0.432 52 N N -0.608 118.080 118.700 -0.020 0.000 2.080 52 N HA -0.125 4.615 4.740 -0.000 0.000 0.189 52 N C 1.909 177.403 175.510 -0.027 0.000 1.036 52 N CA 1.755 54.791 53.050 -0.023 0.000 0.846 52 N CB -0.285 38.188 38.487 -0.023 0.000 1.015 52 N HN 0.593 nan 8.380 nan 0.000 0.423 53 S N -1.222 114.457 115.700 -0.033 0.000 2.524 53 S HA 0.222 4.692 4.470 -0.000 0.000 0.216 53 S C 1.454 176.031 174.600 -0.038 0.000 0.987 53 S CA 0.680 58.860 58.200 -0.035 0.000 0.909 53 S CB 0.325 63.503 63.200 -0.037 0.000 0.781 53 S HN 0.427 nan 8.310 nan 0.000 0.521 54 G N 1.427 110.201 108.800 -0.043 0.000 2.168 54 G HA2 -0.297 3.662 3.960 -0.000 0.000 0.263 54 G HA3 -0.297 3.662 3.960 -0.000 0.000 0.263 54 G C -0.027 174.840 174.900 -0.056 0.000 0.977 54 G CA 0.435 45.508 45.100 -0.045 0.000 0.659 54 G HN 0.588 nan 8.290 nan 0.000 0.533 55 K N 0.138 120.500 120.400 -0.064 0.000 2.368 55 K HA 0.416 4.736 4.320 -0.000 0.000 0.282 55 K C 0.949 177.490 176.600 -0.097 0.000 1.035 55 K CA -0.391 55.855 56.287 -0.069 0.000 0.973 55 K CB 0.778 33.240 32.500 -0.063 0.000 0.957 55 K HN 0.314 nan 8.250 nan 0.000 0.474 56 I N 4.767 125.284 120.570 -0.088 0.000 2.556 56 I HA -0.091 4.079 4.170 -0.000 0.000 0.284 56 I C 1.264 177.301 176.117 -0.134 0.000 1.114 56 I CA 0.137 61.370 61.300 -0.113 0.000 1.418 56 I CB 0.478 38.429 38.000 -0.083 0.000 1.394 56 I HN 0.551 nan 8.210 nan 0.000 0.552 57 L N 4.663 125.748 121.223 -0.230 0.000 2.425 57 L HA 0.334 4.673 4.340 -0.000 0.000 0.215 57 L C 0.622 177.422 176.870 -0.116 0.000 1.065 57 L CA 0.404 55.025 54.840 -0.366 0.000 0.842 57 L CB 0.188 41.699 42.059 -0.912 0.000 1.033 57 L HN 0.649 nan 8.230 nan 0.000 0.474 58 E N -0.193 119.926 120.200 -0.134 0.000 2.400 58 E HA 0.363 4.713 4.350 -0.000 0.000 0.285 58 E C -1.431 175.027 176.600 -0.237 0.000 1.005 58 E CA -0.289 56.092 56.400 -0.030 0.000 0.816 58 E CB 1.974 31.741 29.700 0.112 0.000 1.220 58 E HN 0.029 nan 8.360 nan 0.000 0.426 59 S N 2.388 118.014 115.700 -0.123 0.000 2.596 59 S HA 0.787 5.257 4.470 -0.000 0.000 0.270 59 S C -1.530 173.153 174.600 0.137 0.000 1.155 59 S CA -0.835 57.271 58.200 -0.156 0.000 0.827 59 S CB 1.470 64.608 63.200 -0.102 0.000 1.130 59 S HN 0.479 nan 8.310 nan 0.000 0.467 60 F N 1.873 121.842 119.950 0.031 0.000 2.787 60 F HA 0.565 5.092 4.527 -0.000 0.000 0.340 60 F C 0.176 176.060 175.800 0.140 0.000 1.232 60 F CA -0.413 57.668 58.000 0.135 0.000 1.051 60 F CB 1.349 40.496 39.000 0.246 0.000 1.330 60 F HN 0.919 nan 8.300 nan 0.000 0.522 61 R N 3.949 124.192 120.500 -0.427 0.000 3.333 61 R HA -0.144 4.196 4.340 -0.000 0.000 0.256 61 R C -2.202 174.123 176.300 0.041 0.000 1.010 61 R CA 0.701 56.660 56.100 -0.235 0.000 0.680 61 R CB -1.302 28.838 30.300 -0.266 0.000 1.102 61 R HN 0.502 nan 8.270 nan 0.000 0.440 62 P HA -0.107 nan 4.420 nan 0.000 0.237 62 P C 0.086 177.438 177.300 0.086 0.000 1.178 62 P CA 1.043 64.183 63.100 0.068 0.000 0.766 62 P CB 0.321 32.024 31.700 0.006 0.000 0.876 63 E N -0.360 119.874 120.200 0.057 0.000 2.651 63 E HA 0.159 4.508 4.350 -0.000 0.000 0.208 63 E C -0.036 176.580 176.600 0.026 0.000 0.997 63 E CA -0.177 56.247 56.400 0.040 0.000 1.020 63 E CB 0.460 30.163 29.700 0.005 0.000 1.052 63 E HN 0.374 nan 8.360 nan 0.000 0.465 64 E N 1.189 121.429 120.200 0.066 0.000 2.242 64 E HA 0.301 4.651 4.350 -0.000 0.000 0.275 64 E C -0.276 176.254 176.600 -0.117 0.000 1.002 64 E CA -0.509 55.850 56.400 -0.070 0.000 0.841 64 E CB 1.355 30.978 29.700 -0.129 0.000 1.109 64 E HN -0.026 nan 8.360 nan 0.000 0.394 65 R N 1.787 122.119 120.500 -0.279 0.000 2.490 65 R HA 0.405 4.745 4.340 -0.000 0.000 0.278 65 R C -0.867 175.093 176.300 -0.567 0.000 1.069 65 R CA 0.095 56.051 56.100 -0.240 0.000 1.080 65 R CB 0.541 30.738 30.300 -0.172 0.000 1.030 65 R HN 0.330 nan 8.270 nan 0.000 0.491 66 F N 1.318 121.165 119.950 -0.172 0.000 2.631 66 F HA 0.339 4.866 4.527 -0.000 0.000 0.308 66 F C -2.157 173.462 175.800 -0.301 0.000 1.097 66 F CA -2.701 55.168 58.000 -0.219 0.000 0.952 66 F CB 1.850 40.678 39.000 -0.287 0.000 1.307 66 F HN 0.312 nan 8.300 nan 0.000 0.450 67 P HA 0.202 nan 4.420 nan 0.000 0.267 67 P C 0.526 177.770 177.300 -0.092 0.000 1.209 67 P CA 0.177 63.258 63.100 -0.032 0.000 0.763 67 P CB 0.540 32.263 31.700 0.038 0.000 0.816 68 M N 2.318 121.875 119.600 -0.072 0.000 2.175 68 M HA -0.122 4.358 4.480 -0.000 0.000 0.264 68 M C 1.021 177.453 176.300 0.220 0.000 1.063 68 M CA 1.585 56.913 55.300 0.046 0.000 1.119 68 M CB -0.481 32.198 32.600 0.131 0.000 1.377 68 M HN 0.451 nan 8.290 nan 0.000 0.415 69 M N -1.747 117.954 119.600 0.169 0.000 7.319 69 M HA -0.342 4.138 4.480 -0.000 0.000 0.134 69 M C 1.039 177.530 176.300 0.318 0.000 0.480 69 M CA 1.101 56.518 55.300 0.195 0.000 1.311 69 M CB -1.344 31.355 32.600 0.165 0.000 0.421 69 M HN 0.026 nan 8.290 nan 0.000 0.325 70 S N -0.103 115.722 115.700 0.208 0.000 2.555 70 S HA -0.065 4.405 4.470 -0.000 0.000 0.230 70 S C 1.564 176.185 174.600 0.035 0.000 0.978 70 S CA 1.439 59.714 58.200 0.124 0.000 0.934 70 S CB -0.647 62.555 63.200 0.004 0.000 0.766 70 S HN 0.778 nan 8.310 nan 0.000 0.533 71 T N 0.396 115.035 114.554 0.141 0.000 2.929 71 T HA -0.135 4.215 4.350 -0.000 0.000 0.271 71 T C 1.586 176.346 174.700 0.100 0.000 1.085 71 T CA 0.986 63.154 62.100 0.113 0.000 1.125 71 T CB -0.794 68.206 68.868 0.219 0.000 0.874 71 T HN 0.561 nan 8.240 nan 0.000 0.494 72 F N 2.259 122.254 119.950 0.075 0.000 2.269 72 F HA 0.183 4.710 4.527 -0.000 0.000 0.301 72 F C 1.925 177.740 175.800 0.026 0.000 1.082 72 F CA 0.511 58.542 58.000 0.053 0.000 1.360 72 F CB -0.552 38.465 39.000 0.029 0.000 1.041 72 F HN 0.032 nan 8.300 nan 0.000 0.512 73 K N 0.782 120.522 120.400 -1.101 0.000 2.211 73 K HA -0.108 4.211 4.320 -0.000 0.000 0.204 73 K C 2.033 178.400 176.600 -0.389 0.000 1.047 73 K CA 1.330 57.047 56.287 -0.951 0.000 0.935 73 K CB -0.404 31.665 32.500 -0.718 0.000 0.728 73 K HN 0.315 nan 8.250 nan 0.000 0.452 74 V N 1.580 121.375 119.914 -0.198 0.000 2.379 74 V HA -0.193 3.927 4.120 -0.000 0.000 0.245 74 V C 2.066 178.166 176.094 0.010 0.000 1.044 74 V CA 1.439 63.711 62.300 -0.046 0.000 1.036 74 V CB -0.337 31.496 31.823 0.017 0.000 0.664 74 V HN 0.277 nan 8.190 nan 0.000 0.453 75 L N -0.645 120.604 121.223 0.043 0.000 2.083 75 L HA -0.172 4.168 4.340 -0.000 0.000 0.209 75 L C 2.494 179.399 176.870 0.058 0.000 1.083 75 L CA 1.177 56.094 54.840 0.127 0.000 0.752 75 L CB -0.775 41.408 42.059 0.208 0.000 0.899 75 L HN 0.352 nan 8.230 nan 0.000 0.433 76 L N 0.070 121.295 121.223 0.003 0.000 1.989 76 L HA -0.213 4.127 4.340 -0.000 0.000 0.211 76 L C 2.450 179.256 176.870 -0.107 0.000 1.071 76 L CA 1.898 56.712 54.840 -0.042 0.000 0.749 76 L CB -0.742 41.265 42.059 -0.086 0.000 0.890 76 L HN 0.229 nan 8.230 nan 0.000 0.431 77 c N 0.317 118.856 118.600 -0.101 0.000 2.437 77 c HA 0.064 4.634 4.570 -0.000 0.000 0.283 77 c C 2.698 176.804 174.090 0.027 0.000 1.424 77 c CA 0.373 56.675 56.329 -0.044 0.000 1.782 77 c CB -1.947 40.528 42.510 -0.058 0.000 1.833 77 c HN 0.788 nan 8.230 nan 0.000 0.532 78 G N 0.458 109.258 108.800 -0.000 0.000 2.408 78 G HA2 0.011 3.971 3.960 -0.000 0.000 0.217 78 G HA3 0.011 3.971 3.960 -0.000 0.000 0.217 78 G C 1.854 176.618 174.900 -0.227 0.000 1.150 78 G CA 0.897 46.001 45.100 0.006 0.000 0.776 78 G HN 0.570 nan 8.290 nan 0.000 0.542 79 A N 0.203 122.700 122.820 -0.539 0.000 1.930 79 A HA 0.124 4.444 4.320 -0.000 0.000 0.217 79 A C 2.585 179.922 177.584 -0.412 0.000 1.175 79 A CA 1.671 53.128 52.037 -0.966 0.000 0.627 79 A CB -0.531 17.940 19.000 -0.883 0.000 0.815 79 A HN 0.228 nan 8.150 nan 0.000 0.443 80 V N 0.212 119.999 119.914 -0.213 0.000 2.261 80 V HA -0.269 3.851 4.120 -0.000 0.000 0.246 80 V C 2.570 178.640 176.094 -0.040 0.000 1.047 80 V CA 2.044 64.289 62.300 -0.091 0.000 1.015 80 V CB -0.842 30.958 31.823 -0.038 0.000 0.642 80 V HN 0.576 nan 8.190 nan 0.000 0.446 81 L N -0.152 121.069 121.223 -0.004 0.000 2.083 81 L HA -0.178 4.162 4.340 -0.000 0.000 0.209 81 L C 2.719 179.596 176.870 0.011 0.000 1.083 81 L CA 1.767 56.626 54.840 0.030 0.000 0.752 81 L CB -0.724 41.370 42.059 0.058 0.000 0.899 81 L HN 0.355 nan 8.230 nan 0.000 0.433 82 S N -0.049 115.643 115.700 -0.014 0.000 2.370 82 S HA -0.207 4.263 4.470 -0.000 0.000 0.226 82 S C 2.139 176.758 174.600 0.030 0.000 1.033 82 S CA 1.434 59.659 58.200 0.042 0.000 1.011 82 S CB -0.097 63.165 63.200 0.104 0.000 0.852 82 S HN 0.340 nan 8.310 nan 0.000 0.457 83 R N 0.182 120.676 120.500 -0.010 0.000 2.120 83 R HA 0.071 4.411 4.340 -0.000 0.000 0.234 83 R C 2.213 178.522 176.300 0.016 0.000 1.123 83 R CA 1.515 57.618 56.100 0.005 0.000 0.975 83 R CB -0.343 29.949 30.300 -0.013 0.000 0.866 83 R HN 0.481 nan 8.270 nan 0.000 0.446 84 I N 0.673 121.252 120.570 0.016 0.000 2.286 84 I HA -0.226 3.944 4.170 -0.000 0.000 0.245 84 I C 1.338 177.468 176.117 0.022 0.000 1.104 84 I CA 1.107 62.420 61.300 0.022 0.000 1.397 84 I CB -0.263 37.753 38.000 0.027 0.000 1.072 84 I HN 0.075 nan 8.210 nan 0.000 0.417 85 D N 1.376 121.791 120.400 0.025 0.000 2.144 85 D HA -0.112 4.528 4.640 -0.000 0.000 0.199 85 D C 2.063 178.380 176.300 0.028 0.000 0.984 85 D CA 1.363 55.378 54.000 0.026 0.000 0.834 85 D CB -0.094 40.727 40.800 0.034 0.000 0.955 85 D HN 0.311 nan 8.370 nan 0.000 0.465 86 A N -0.312 122.528 122.820 0.033 0.000 2.235 86 A HA 0.378 4.698 4.320 -0.000 0.000 0.208 86 A C 1.810 179.410 177.584 0.027 0.000 1.172 86 A CA 1.069 53.126 52.037 0.034 0.000 0.786 86 A CB -0.420 18.605 19.000 0.043 0.000 0.804 86 A HN 0.249 nan 8.150 nan 0.000 0.479 87 G N -0.881 107.934 108.800 0.024 0.000 2.168 87 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.263 87 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.263 87 G C 0.709 175.622 174.900 0.022 0.000 0.977 87 G CA 0.730 45.843 45.100 0.021 0.000 0.659 87 G HN 0.644 nan 8.290 nan 0.000 0.533 88 Q N -0.664 119.150 119.800 0.023 0.000 2.424 88 Q HA 0.306 4.646 4.340 -0.000 0.000 0.204 88 Q C 0.967 176.980 176.000 0.021 0.000 0.933 88 Q CA 1.218 57.035 55.803 0.023 0.000 0.929 88 Q CB 0.496 29.249 28.738 0.025 0.000 1.037 88 Q HN 0.635 nan 8.270 nan 0.000 0.511 89 E N 0.192 120.404 120.200 0.020 0.000 2.446 89 E HA 0.294 4.644 4.350 -0.000 0.000 0.276 89 E C -1.802 174.812 176.600 0.024 0.000 0.969 89 E CA -0.740 55.672 56.400 0.021 0.000 0.800 89 E CB 1.662 31.372 29.700 0.016 0.000 1.341 89 E HN -0.161 nan 8.360 nan 0.000 0.460 90 Q N 2.157 121.972 119.800 0.026 0.000 2.274 90 Q HA 0.371 4.710 4.340 -0.000 0.000 0.268 90 Q C -0.420 175.601 176.000 0.035 0.000 1.015 90 Q CA -0.219 55.601 55.803 0.028 0.000 0.775 90 Q CB 1.442 30.195 28.738 0.025 0.000 1.256 90 Q HN 0.793 nan 8.270 nan 0.000 0.442 91 L N 2.002 123.253 121.223 0.046 0.000 2.129 91 L HA -0.101 4.238 4.340 -0.000 0.000 0.212 91 L C 1.507 178.408 176.870 0.052 0.000 1.087 91 L CA 1.722 56.602 54.840 0.068 0.000 0.757 91 L CB -0.022 42.087 42.059 0.083 0.000 0.896 91 L HN 0.880 nan 8.230 nan 0.000 0.434 92 G N -0.918 107.904 108.800 0.036 0.000 2.880 92 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.209 92 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.209 92 G C 0.819 175.729 174.900 0.017 0.000 1.157 92 G CA -0.469 44.648 45.100 0.027 0.000 0.779 92 G HN 0.187 nan 8.290 nan 0.000 0.539 93 R N 0.974 121.484 120.500 0.018 0.000 2.484 93 R HA 0.171 4.511 4.340 -0.000 0.000 0.293 93 R C 0.192 176.486 176.300 -0.010 0.000 1.023 93 R CA -0.451 55.656 56.100 0.011 0.000 1.037 93 R CB 0.254 30.565 30.300 0.018 0.000 0.951 93 R HN 0.135 nan 8.270 nan 0.000 0.418 94 R N 5.334 125.815 120.500 -0.031 0.000 2.265 94 R HA 0.226 4.565 4.340 -0.000 0.000 0.314 94 R C -0.634 175.570 176.300 -0.159 0.000 1.053 94 R CA -0.334 55.701 56.100 -0.109 0.000 0.931 94 R CB 0.620 30.828 30.300 -0.153 0.000 1.024 94 R HN 0.597 nan 8.270 nan 0.000 0.457 95 I N 4.994 125.480 120.570 -0.140 0.000 2.339 95 I HA 0.197 4.367 4.170 -0.000 0.000 0.290 95 I C -0.119 175.942 176.117 -0.092 0.000 0.994 95 I CA -0.754 60.516 61.300 -0.051 0.000 1.191 95 I CB 1.243 39.273 38.000 0.051 0.000 1.343 95 I HN 0.514 nan 8.210 nan 0.000 0.458 96 H N 7.124 126.252 119.070 0.098 0.000 2.640 96 H HA 0.253 4.809 4.556 -0.000 0.000 0.297 96 H C -0.808 174.565 175.328 0.075 0.000 1.073 96 H CA -0.185 55.876 56.048 0.023 0.000 1.305 96 H CB 0.513 30.268 29.762 -0.012 0.000 1.404 96 H HN 0.456 nan 8.280 nan 0.000 0.459 97 Y N 0.724 121.085 120.300 0.100 0.000 2.602 97 Y HA 0.608 5.158 4.550 -0.000 0.000 0.330 97 Y C 0.242 176.181 175.900 0.064 0.000 1.114 97 Y CA -1.251 56.888 58.100 0.066 0.000 1.182 97 Y CB 0.942 39.426 38.460 0.041 0.000 1.305 97 Y HN 0.433 nan 8.280 nan 0.000 0.502 98 S N -0.461 115.354 115.700 0.192 0.000 2.745 98 S HA 0.257 4.727 4.470 -0.000 0.000 0.306 98 S C 0.550 175.230 174.600 0.133 0.000 1.137 98 S CA -0.668 57.583 58.200 0.086 0.000 0.900 98 S CB 1.715 64.943 63.200 0.047 0.000 1.176 98 S HN 0.762 nan 8.310 nan 0.000 0.520 99 Q N 0.917 120.759 119.800 0.072 0.000 2.197 99 Q HA -0.156 4.184 4.340 -0.000 0.000 0.207 99 Q C 1.741 177.776 176.000 0.058 0.000 0.984 99 Q CA 2.340 58.182 55.803 0.066 0.000 0.869 99 Q CB -0.741 28.016 28.738 0.032 0.000 0.906 99 Q HN 0.817 nan 8.270 nan 0.000 0.426 100 N N -0.297 118.431 118.700 0.046 0.000 2.289 100 N HA -0.130 4.610 4.740 -0.000 0.000 0.184 100 N C 0.586 176.110 175.510 0.022 0.000 1.016 100 N CA 1.473 54.537 53.050 0.023 0.000 0.872 100 N CB 0.036 38.529 38.487 0.009 0.000 0.973 100 N HN 0.276 nan 8.380 nan 0.000 0.433 101 D N -0.322 120.115 120.400 0.060 0.000 2.323 101 D HA 0.002 4.642 4.640 -0.000 0.000 0.209 101 D C 0.109 176.429 176.300 0.034 0.000 0.973 101 D CA 0.148 54.176 54.000 0.045 0.000 0.874 101 D CB 0.311 41.167 40.800 0.092 0.000 0.930 101 D HN 0.328 nan 8.370 nan 0.000 0.521 102 L N 1.865 123.124 121.223 0.060 0.000 2.455 102 L HA 0.113 4.453 4.340 -0.000 0.000 0.272 102 L C 0.473 177.358 176.870 0.024 0.000 1.174 102 L CA -0.219 54.649 54.840 0.047 0.000 0.869 102 L CB 0.930 43.031 42.059 0.069 0.000 1.130 102 L HN -0.151 nan 8.230 nan 0.000 0.474 103 V N 0.185 120.114 119.914 0.025 0.000 3.141 103 V HA 0.451 4.571 4.120 -0.000 0.000 0.312 103 V C -0.161 175.950 176.094 0.028 0.000 1.157 103 V CA -1.123 61.194 62.300 0.028 0.000 1.041 103 V CB 1.751 33.604 31.823 0.049 0.000 1.071 103 V HN 0.797 nan 8.190 nan 0.000 0.441 104 E N 0.842 121.050 120.200 0.014 0.000 2.608 104 E HA -0.009 4.341 4.350 -0.000 0.000 0.259 104 E C -1.073 175.567 176.600 0.067 0.000 0.951 104 E CA 0.679 57.050 56.400 -0.049 0.000 0.945 104 E CB -0.200 29.475 29.700 -0.040 0.000 0.916 104 E HN 0.839 nan 8.360 nan 0.000 0.477 105 Y N 1.391 121.704 120.300 0.022 0.000 3.016 105 Y HA -0.218 4.332 4.550 -0.000 0.000 0.152 105 Y C -0.353 175.554 175.900 0.010 0.000 1.832 105 Y CA 0.542 58.653 58.100 0.018 0.000 0.998 105 Y CB -1.546 36.928 38.460 0.023 0.000 1.507 105 Y HN 0.348 nan 8.280 nan 0.000 0.378 106 S N 0.650 116.419 115.700 0.115 0.000 2.327 106 S HA 0.164 4.634 4.470 -0.000 0.000 0.203 106 S C -1.253 173.387 174.600 0.068 0.000 1.326 106 S CA -0.551 57.692 58.200 0.072 0.000 1.248 106 S CB 0.792 64.017 63.200 0.042 0.000 1.199 106 S HN 0.361 nan 8.310 nan 0.000 0.422 107 P HA -0.069 nan 4.420 nan 0.000 0.217 107 P C 1.344 178.693 177.300 0.081 0.000 1.150 107 P CA 0.947 64.089 63.100 0.071 0.000 0.832 107 P CB 0.082 31.825 31.700 0.072 0.000 0.787 108 V N 0.695 120.659 119.914 0.084 0.000 2.407 108 V HA -0.138 3.981 4.120 -0.000 0.000 0.245 108 V C 2.861 179.084 176.094 0.214 0.000 1.041 108 V CA 2.494 64.877 62.300 0.139 0.000 1.040 108 V CB -2.082 29.786 31.823 0.075 0.000 0.671 108 V HN 0.252 nan 8.190 nan 0.000 0.455 109 T N -1.683 112.938 114.554 0.112 0.000 2.867 109 T HA -0.192 4.158 4.350 -0.000 0.000 0.268 109 T C 1.761 176.631 174.700 0.283 0.000 1.057 109 T CA 1.334 63.515 62.100 0.135 0.000 1.136 109 T CB -0.306 68.459 68.868 -0.172 0.000 0.874 109 T HN 0.443 nan 8.240 nan 0.000 0.466 110 E N 1.515 121.817 120.200 0.170 0.000 2.268 110 E HA -0.114 4.236 4.350 -0.000 0.000 0.195 110 E C 2.052 178.717 176.600 0.108 0.000 0.995 110 E CA 0.814 57.301 56.400 0.144 0.000 0.836 110 E CB -0.142 29.607 29.700 0.080 0.000 0.763 110 E HN 0.559 nan 8.360 nan 0.000 0.491 111 K N -0.526 119.932 120.400 0.096 0.000 2.166 111 K HA -0.068 4.252 4.320 -0.000 0.000 0.201 111 K C 0.814 177.324 176.600 -0.149 0.000 1.052 111 K CA 0.635 56.892 56.287 -0.050 0.000 0.969 111 K CB 0.056 32.486 32.500 -0.117 0.000 0.761 111 K HN 0.178 nan 8.250 nan 0.000 0.459 112 H N 0.398 119.539 119.070 0.118 0.000 2.537 112 H HA 0.033 4.589 4.556 -0.000 0.000 0.295 112 H C 1.007 176.345 175.328 0.017 0.000 1.054 112 H CA -0.315 55.789 56.048 0.093 0.000 1.156 112 H CB 0.461 30.301 29.762 0.131 0.000 1.468 112 H HN 0.055 nan 8.280 nan 0.000 0.551 113 L N 1.022 122.284 121.223 0.065 0.000 1.963 113 L HA -0.257 4.082 4.340 -0.000 0.000 0.220 113 L C 2.369 179.070 176.870 -0.283 0.000 1.076 113 L CA 2.540 57.275 54.840 -0.176 0.000 0.772 113 L CB -0.988 41.062 42.059 -0.016 0.000 0.892 113 L HN 0.469 nan 8.230 nan 0.000 0.435 114 T N -4.159 110.324 114.554 -0.118 0.000 2.867 114 T HA -0.123 4.227 4.350 -0.000 0.000 0.268 114 T C 1.573 176.252 174.700 -0.035 0.000 1.057 114 T CA 1.153 63.205 62.100 -0.080 0.000 1.136 114 T CB -0.622 68.219 68.868 -0.045 0.000 0.874 114 T HN 0.405 nan 8.240 nan 0.000 0.466 115 D N 1.665 122.060 120.400 -0.008 0.000 2.162 115 D HA 0.237 4.877 4.640 -0.000 0.000 0.203 115 D C 1.501 177.826 176.300 0.042 0.000 0.967 115 D CA 1.243 55.277 54.000 0.057 0.000 0.840 115 D CB -0.611 40.257 40.800 0.112 0.000 0.972 115 D HN 0.699 nan 8.370 nan 0.000 0.482 116 G N 0.436 109.195 108.800 -0.068 0.000 2.796 116 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.571 116 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.571 116 G C -0.612 174.320 174.900 0.052 0.000 1.370 116 G CA -0.254 44.764 45.100 -0.136 0.000 0.856 116 G HN 0.125 nan 8.290 nan 0.000 0.538 117 M N 0.258 119.916 119.600 0.097 0.000 2.531 117 M HA 0.514 4.994 4.480 -0.000 0.000 0.286 117 M C 0.597 176.881 176.300 -0.028 0.000 1.232 117 M CA -0.426 54.888 55.300 0.023 0.000 0.877 117 M CB 2.699 35.324 32.600 0.041 0.000 1.726 117 M HN 1.088 nan 8.290 nan 0.000 0.463 118 T N -1.337 113.189 114.554 -0.046 0.000 2.882 118 T HA 0.310 4.660 4.350 -0.000 0.000 0.287 118 T C 1.098 175.781 174.700 -0.028 0.000 1.014 118 T CA -0.904 61.177 62.100 -0.030 0.000 1.049 118 T CB 0.985 69.848 68.868 -0.010 0.000 1.001 118 T HN 0.411 nan 8.240 nan 0.000 0.525 119 V N 1.442 121.349 119.914 -0.011 0.000 2.324 119 V HA -0.212 3.908 4.120 -0.000 0.000 0.250 119 V C 2.977 179.064 176.094 -0.011 0.000 1.060 119 V CA 2.370 64.662 62.300 -0.013 0.000 1.042 119 V CB -1.009 30.823 31.823 0.014 0.000 0.650 119 V HN 0.954 nan 8.190 nan 0.000 0.450 120 R N 0.008 120.543 120.500 0.059 0.000 2.081 120 R HA -0.183 4.157 4.340 -0.000 0.000 0.235 120 R C 2.242 178.574 176.300 0.054 0.000 1.131 120 R CA 1.914 58.120 56.100 0.175 0.000 0.960 120 R CB -0.168 30.256 30.300 0.205 0.000 0.856 120 R HN 0.641 nan 8.270 nan 0.000 0.436 121 E N 0.241 120.429 120.200 -0.020 0.000 2.208 121 E HA -0.131 4.219 4.350 -0.000 0.000 0.193 121 E C 2.014 178.504 176.600 -0.184 0.000 0.988 121 E CA 0.749 57.094 56.400 -0.092 0.000 0.828 121 E CB 0.063 29.693 29.700 -0.116 0.000 0.763 121 E HN 0.370 nan 8.360 nan 0.000 0.478 122 L N 0.119 121.230 121.223 -0.186 0.000 2.044 122 L HA -0.172 4.168 4.340 -0.000 0.000 0.205 122 L C 2.498 179.160 176.870 -0.348 0.000 1.075 122 L CA 0.681 55.386 54.840 -0.224 0.000 0.747 122 L CB -0.309 41.648 42.059 -0.170 0.000 0.903 122 L HN 0.289 nan 8.230 nan 0.000 0.435 123 c N -1.146 117.155 118.600 -0.498 0.000 2.425 123 c HA -0.169 4.401 4.570 -0.000 0.000 0.277 123 c C 3.371 176.784 174.090 -1.129 0.000 1.280 123 c CA 1.384 57.182 56.329 -0.885 0.000 1.744 123 c CB -0.541 41.148 42.510 -1.368 0.000 1.989 123 c HN 0.589 nan 8.230 nan 0.000 0.491 124 S N 0.538 115.622 115.700 -1.028 0.000 2.368 124 S HA -0.121 4.349 4.470 -0.000 0.000 0.225 124 S C 2.003 176.372 174.600 -0.386 0.000 1.030 124 S CA 1.700 59.462 58.200 -0.731 0.000 0.999 124 S CB -0.274 62.799 63.200 -0.213 0.000 0.844 124 S HN 0.611 nan 8.310 nan 0.000 0.459 125 A N 1.318 123.955 122.820 -0.305 0.000 1.898 125 A HA 0.270 4.590 4.320 -0.000 0.000 0.216 125 A C 2.495 179.957 177.584 -0.202 0.000 1.181 125 A CA 1.769 53.691 52.037 -0.193 0.000 0.620 125 A CB -1.413 17.493 19.000 -0.157 0.000 0.819 125 A HN 0.784 nan 8.150 nan 0.000 0.442 126 A N -0.281 122.375 122.820 -0.273 0.000 1.902 126 A HA -0.033 4.286 4.320 -0.000 0.000 0.217 126 A C 2.126 179.557 177.584 -0.254 0.000 1.181 126 A CA 1.584 53.468 52.037 -0.255 0.000 0.623 126 A CB -0.486 18.333 19.000 -0.300 0.000 0.818 126 A HN 0.502 nan 8.150 nan 0.000 0.443 127 I N -0.553 119.837 120.570 -0.300 0.000 2.385 127 I HA -0.132 4.038 4.170 -0.000 0.000 0.244 127 I C 2.800 178.842 176.117 -0.126 0.000 1.089 127 I CA 1.664 62.839 61.300 -0.208 0.000 1.410 127 I CB -0.496 37.392 38.000 -0.186 0.000 1.117 127 I HN 0.501 nan 8.210 nan 0.000 0.429 128 T N -1.468 113.014 114.554 -0.120 0.000 2.985 128 T HA 0.001 4.351 4.350 -0.000 0.000 0.266 128 T C 1.460 176.129 174.700 -0.052 0.000 1.076 128 T CA 0.786 62.854 62.100 -0.055 0.000 1.135 128 T CB 0.162 69.018 68.868 -0.019 0.000 0.890 128 T HN 0.071 nan 8.240 nan 0.000 0.480 129 M N 0.253 119.812 119.600 -0.069 0.000 2.347 129 M HA 0.430 4.910 4.480 -0.000 0.000 0.324 129 M C 0.878 177.145 176.300 -0.055 0.000 1.028 129 M CA -0.064 55.209 55.300 -0.045 0.000 0.988 129 M CB -0.007 32.578 32.600 -0.025 0.000 1.528 129 M HN 0.302 nan 8.290 nan 0.000 0.550 130 S N 2.613 118.261 115.700 -0.086 0.000 3.581 130 S HA -0.141 4.329 4.470 -0.000 0.000 0.354 130 S C 0.190 174.755 174.600 -0.059 0.000 1.059 130 S CA 0.550 58.693 58.200 -0.095 0.000 1.060 130 S CB -1.263 61.872 63.200 -0.108 0.000 0.908 130 S HN 0.634 nan 8.310 nan 0.000 0.475 131 D N 0.519 120.886 120.400 -0.055 0.000 2.434 131 D HA 0.089 4.729 4.640 -0.000 0.000 0.252 131 D C 1.186 177.478 176.300 -0.014 0.000 1.185 131 D CA 0.275 54.264 54.000 -0.019 0.000 0.886 131 D CB 0.165 40.934 40.800 -0.053 0.000 1.148 131 D HN 0.607 nan 8.370 nan 0.000 0.483 132 N N 1.551 120.282 118.700 0.052 0.000 2.250 132 N HA -0.101 4.639 4.740 -0.000 0.000 0.181 132 N C 1.444 176.987 175.510 0.055 0.000 1.017 132 N CA 0.753 53.853 53.050 0.083 0.000 0.866 132 N CB 0.317 38.895 38.487 0.151 0.000 0.985 132 N HN 0.359 nan 8.380 nan 0.000 0.429 133 T N 0.615 115.173 114.554 0.007 0.000 2.821 133 T HA -0.052 4.298 4.350 -0.000 0.000 0.267 133 T C 2.036 176.669 174.700 -0.111 0.000 1.046 133 T CA 1.011 63.081 62.100 -0.051 0.000 1.139 133 T CB -0.215 68.583 68.868 -0.116 0.000 0.871 133 T HN 0.285 nan 8.240 nan 0.000 0.454 134 A N 1.627 124.365 122.820 -0.136 0.000 1.883 134 A HA 0.089 4.409 4.320 -0.000 0.000 0.217 134 A C 2.659 180.181 177.584 -0.103 0.000 1.186 134 A CA 1.919 53.856 52.037 -0.167 0.000 0.624 134 A CB -1.184 17.710 19.000 -0.176 0.000 0.822 134 A HN 0.504 nan 8.150 nan 0.000 0.444 135 A N 0.165 122.952 122.820 -0.056 0.000 1.883 135 A HA -0.228 4.092 4.320 -0.000 0.000 0.217 135 A C 1.944 179.597 177.584 0.115 0.000 1.186 135 A CA 2.021 54.059 52.037 0.003 0.000 0.624 135 A CB -0.710 18.324 19.000 0.057 0.000 0.822 135 A HN 0.542 nan 8.150 nan 0.000 0.444 136 N N 0.159 118.953 118.700 0.157 0.000 2.120 136 N HA -0.094 4.646 4.740 -0.000 0.000 0.188 136 N C 1.630 177.269 175.510 0.215 0.000 1.024 136 N CA 1.417 54.629 53.050 0.271 0.000 0.852 136 N CB -0.537 38.094 38.487 0.240 0.000 1.003 136 N HN 0.523 nan 8.380 nan 0.000 0.424 137 L N 0.325 121.590 121.223 0.071 0.000 2.046 137 L HA -0.116 4.224 4.340 -0.000 0.000 0.208 137 L C 2.124 179.025 176.870 0.052 0.000 1.077 137 L CA 0.838 55.701 54.840 0.039 0.000 0.747 137 L CB -0.479 41.540 42.059 -0.067 0.000 0.896 137 L HN 0.141 nan 8.230 nan 0.000 0.432 138 L N -0.635 120.597 121.223 0.015 0.000 2.093 138 L HA -0.219 4.121 4.340 -0.000 0.000 0.208 138 L C 2.514 179.401 176.870 0.028 0.000 1.085 138 L CA 1.059 55.897 54.840 -0.004 0.000 0.755 138 L CB -0.418 41.604 42.059 -0.061 0.000 0.904 138 L HN 0.256 nan 8.230 nan 0.000 0.435 139 L N -0.330 120.936 121.223 0.072 0.000 2.083 139 L HA -0.196 4.144 4.340 -0.000 0.000 0.209 139 L C 2.849 179.765 176.870 0.077 0.000 1.083 139 L CA 1.830 56.685 54.840 0.025 0.000 0.752 139 L CB -0.800 41.227 42.059 -0.054 0.000 0.899 139 L HN 0.494 nan 8.230 nan 0.000 0.433 140 T N -4.229 110.462 114.554 0.229 0.000 2.821 140 T HA -0.189 4.160 4.350 -0.000 0.000 0.267 140 T C 1.874 176.651 174.700 0.128 0.000 1.046 140 T CA 1.474 63.728 62.100 0.257 0.000 1.139 140 T CB -0.908 68.105 68.868 0.242 0.000 0.871 140 T HN 0.464 nan 8.240 nan 0.000 0.454 141 T N 1.434 116.036 114.554 0.081 0.000 2.929 141 T HA -0.011 4.339 4.350 -0.000 0.000 0.271 141 T C 1.859 176.576 174.700 0.029 0.000 1.085 141 T CA 1.112 63.240 62.100 0.047 0.000 1.125 141 T CB -0.932 67.951 68.868 0.025 0.000 0.874 141 T HN 0.808 nan 8.240 nan 0.000 0.494 142 I N -3.341 117.238 120.570 0.016 0.000 4.018 142 I HA 0.666 4.836 4.170 -0.000 0.000 0.337 142 I C 1.459 177.579 176.117 0.005 0.000 1.327 142 I CA 0.002 61.298 61.300 -0.007 0.000 1.100 142 I CB 0.062 38.032 38.000 -0.050 0.000 1.025 142 I HN 0.326 nan 8.210 nan 0.000 0.396 143 G N 0.916 109.734 108.800 0.029 0.000 2.163 143 G HA2 0.092 4.052 3.960 -0.000 0.000 0.213 143 G HA3 0.092 4.052 3.960 -0.000 0.000 0.213 143 G C 0.691 175.592 174.900 0.001 0.000 0.991 143 G CA -0.265 44.859 45.100 0.041 0.000 0.653 143 G HN 1.557 nan 8.290 nan 0.000 0.518 144 G N -1.017 107.722 108.800 -0.101 0.000 2.710 144 G HA2 0.208 4.168 3.960 -0.000 0.000 0.668 144 G HA3 0.208 4.168 3.960 -0.000 0.000 0.668 144 G C -1.000 173.650 174.900 -0.416 0.000 1.320 144 G CA 0.157 45.003 45.100 -0.423 0.000 0.860 144 G HN 0.547 nan 8.290 nan 0.000 0.538 145 P HA -0.104 nan 4.420 nan 0.000 0.217 145 P C 1.812 178.979 177.300 -0.222 0.000 1.148 145 P CA 1.991 64.825 63.100 -0.442 0.000 0.834 145 P CB -0.011 31.349 31.700 -0.567 0.000 0.783 146 K N -0.781 119.517 120.400 -0.171 0.000 2.155 146 K HA -0.094 4.226 4.320 -0.000 0.000 0.203 146 K C 1.840 178.417 176.600 -0.037 0.000 1.052 146 K CA 0.908 57.147 56.287 -0.081 0.000 0.948 146 K CB -0.174 32.296 32.500 -0.050 0.000 0.728 146 K HN 0.160 nan 8.250 nan 0.000 0.448 147 E N 0.796 120.973 120.200 -0.039 0.000 2.216 147 E HA -0.119 4.231 4.350 -0.000 0.000 0.192 147 E C 1.949 178.586 176.600 0.062 0.000 0.988 147 E CA 0.511 56.919 56.400 0.014 0.000 0.834 147 E CB -0.107 29.595 29.700 0.004 0.000 0.772 147 E HN 0.134 nan 8.360 nan 0.000 0.479 148 L N 1.292 122.528 121.223 0.022 0.000 2.056 148 L HA -0.077 4.263 4.340 -0.000 0.000 0.207 148 L C 2.033 179.009 176.870 0.177 0.000 1.078 148 L CA 1.819 56.717 54.840 0.097 0.000 0.749 148 L CB -0.911 41.175 42.059 0.045 0.000 0.901 148 L HN -0.023 nan 8.230 nan 0.000 0.433 149 T N -0.002 114.602 114.554 0.083 0.000 2.746 149 T HA -0.129 4.221 4.350 -0.000 0.000 0.267 149 T C 1.907 176.687 174.700 0.134 0.000 1.039 149 T CA 1.325 63.480 62.100 0.092 0.000 1.142 149 T CB -0.511 68.373 68.868 0.025 0.000 0.866 149 T HN 0.518 nan 8.240 nan 0.000 0.444 150 A N 1.098 123.986 122.820 0.114 0.000 1.930 150 A HA 0.007 4.327 4.320 -0.000 0.000 0.217 150 A C 1.985 179.673 177.584 0.174 0.000 1.175 150 A CA 1.220 53.328 52.037 0.118 0.000 0.627 150 A CB -0.934 18.110 19.000 0.074 0.000 0.815 150 A HN 0.484 nan 8.150 nan 0.000 0.443 151 F N 0.983 120.970 119.950 0.062 0.000 2.069 151 F HA -0.207 4.320 4.527 -0.000 0.000 0.298 151 F C 1.882 177.725 175.800 0.071 0.000 1.113 151 F CA 1.989 60.024 58.000 0.059 0.000 1.214 151 F CB -0.450 38.576 39.000 0.045 0.000 0.978 151 F HN 0.156 nan 8.300 nan 0.000 0.474 152 L N -0.595 120.626 121.223 -0.003 0.000 2.017 152 L HA -0.253 4.086 4.340 -0.000 0.000 0.208 152 L C 2.582 179.396 176.870 -0.093 0.000 1.073 152 L CA 1.944 56.718 54.840 -0.111 0.000 0.745 152 L CB -1.284 40.825 42.059 0.085 0.000 0.894 152 L HN 0.243 nan 8.230 nan 0.000 0.432 153 H N 0.597 119.656 119.070 -0.017 0.000 2.352 153 H HA -0.170 4.386 4.556 -0.000 0.000 0.299 153 H C 2.027 177.388 175.328 0.055 0.000 1.097 153 H CA 2.214 58.324 56.048 0.104 0.000 1.311 153 H CB -0.021 29.824 29.762 0.139 0.000 1.377 153 H HN 0.362 nan 8.280 nan 0.000 0.504 154 N N -0.260 118.483 118.700 0.071 0.000 2.381 154 N HA -0.092 4.648 4.740 -0.000 0.000 0.182 154 N C 1.296 176.721 175.510 -0.141 0.000 1.025 154 N CA 0.998 54.045 53.050 -0.004 0.000 0.888 154 N CB 0.004 38.490 38.487 -0.003 0.000 0.965 154 N HN 0.568 nan 8.380 nan 0.000 0.438 155 M N -2.365 117.070 119.600 -0.276 0.000 2.453 155 M HA 0.398 4.878 4.480 -0.000 0.000 0.239 155 M C 0.873 177.015 176.300 -0.264 0.000 1.151 155 M CA 0.323 55.451 55.300 -0.287 0.000 0.989 155 M CB 0.754 33.109 32.600 -0.409 0.000 1.548 155 M HN 0.038 nan 8.290 nan 0.000 0.479 156 G N 0.516 109.110 108.800 -0.344 0.000 2.218 156 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.216 156 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.216 156 G C -0.452 174.038 174.900 -0.684 0.000 0.994 156 G CA 0.075 44.883 45.100 -0.487 0.000 0.637 156 G HN 0.556 nan 8.290 nan 0.000 0.505 157 D N 0.884 120.986 120.400 -0.495 0.000 2.411 157 D HA 0.435 5.075 4.640 -0.000 0.000 0.225 157 D C 0.484 176.614 176.300 -0.284 0.000 1.156 157 D CA -0.435 53.365 54.000 -0.334 0.000 0.874 157 D CB 0.063 40.776 40.800 -0.144 0.000 1.034 157 D HN 0.350 nan 8.370 nan 0.000 0.502 158 H N 2.771 121.760 119.070 -0.135 0.000 2.488 158 H HA 0.197 4.753 4.556 -0.000 0.000 0.294 158 H C 1.033 176.371 175.328 0.017 0.000 1.088 158 H CA -0.079 55.919 56.048 -0.084 0.000 1.086 158 H CB 0.611 30.275 29.762 -0.162 0.000 1.569 158 H HN 0.224 nan 8.280 nan 0.000 0.548 159 V N -0.334 119.631 119.914 0.085 0.000 2.996 159 V HA 0.010 4.130 4.120 -0.000 0.000 0.235 159 V C 0.898 177.023 176.094 0.051 0.000 1.205 159 V CA 0.632 62.968 62.300 0.060 0.000 1.225 159 V CB 0.468 32.309 31.823 0.030 0.000 0.995 159 V HN 0.204 nan 8.190 nan 0.000 0.484 160 T N 4.566 119.150 114.554 0.049 0.000 2.834 160 T HA 0.410 4.760 4.350 -0.000 0.000 0.298 160 T C -0.099 174.632 174.700 0.052 0.000 0.966 160 T CA 0.053 62.181 62.100 0.048 0.000 1.141 160 T CB 0.017 68.923 68.868 0.063 0.000 0.905 160 T HN 0.580 nan 8.240 nan 0.000 0.535 161 R N 2.207 122.719 120.500 0.020 0.000 2.564 161 R HA 0.696 5.036 4.340 -0.000 0.000 0.284 161 R C -1.842 174.425 176.300 -0.056 0.000 1.031 161 R CA -1.129 54.969 56.100 -0.002 0.000 0.904 161 R CB 1.019 31.315 30.300 -0.007 0.000 1.199 161 R HN 0.412 nan 8.270 nan 0.000 0.443 162 L N 2.441 123.609 121.223 -0.091 0.000 2.305 162 L HA 0.430 4.769 4.340 -0.000 0.000 0.284 162 L C -0.813 175.935 176.870 -0.203 0.000 1.013 162 L CA 0.180 54.900 54.840 -0.201 0.000 0.819 162 L CB 1.847 43.735 42.059 -0.284 0.000 1.227 162 L HN 0.828 nan 8.230 nan 0.000 0.417 163 D N 2.593 122.877 120.400 -0.194 0.000 2.455 163 D HA 0.231 4.871 4.640 -0.000 0.000 0.228 163 D C 0.052 176.257 176.300 -0.158 0.000 1.070 163 D CA 0.300 54.211 54.000 -0.147 0.000 0.881 163 D CB 0.506 41.255 40.800 -0.085 0.000 1.087 163 D HN 0.403 nan 8.370 nan 0.000 0.498 164 R N -0.644 119.742 120.500 -0.189 0.000 2.912 164 R HA 0.529 4.869 4.340 -0.000 0.000 0.262 164 R C -1.147 175.040 176.300 -0.188 0.000 1.057 164 R CA -0.937 55.112 56.100 -0.086 0.000 0.981 164 R CB 1.274 31.590 30.300 0.027 0.000 1.201 164 R HN -0.059 nan 8.270 nan 0.000 0.484 165 W N 0.318 121.572 121.300 -0.076 0.000 2.225 165 W HA 0.329 4.989 4.660 -0.000 0.000 0.377 165 W C 0.385 176.888 176.519 -0.028 0.000 1.418 165 W CA -0.549 56.765 57.345 -0.051 0.000 1.562 165 W CB 0.200 29.653 29.460 -0.012 0.000 1.297 165 W HN 0.135 nan 8.180 nan 0.000 0.686 166 E N 2.072 122.446 120.200 0.290 0.000 2.366 166 E HA 0.064 4.414 4.350 -0.000 0.000 0.266 166 E C -1.478 175.226 176.600 0.174 0.000 1.051 166 E CA -1.240 55.283 56.400 0.206 0.000 0.884 166 E CB 0.858 30.687 29.700 0.214 0.000 1.006 166 E HN 0.146 nan 8.360 nan 0.000 0.417 167 P HA 0.107 nan 4.420 nan 0.000 0.264 167 P C 0.352 177.716 177.300 0.107 0.000 1.259 167 P CA 0.283 63.464 63.100 0.134 0.000 0.841 167 P CB 0.632 32.410 31.700 0.130 0.000 1.232 168 E N 0.934 121.192 120.200 0.096 0.000 2.267 168 E HA -0.143 4.207 4.350 -0.000 0.000 0.197 168 E C 1.818 178.446 176.600 0.045 0.000 0.998 168 E CA 1.013 57.456 56.400 0.071 0.000 0.830 168 E CB -1.068 28.678 29.700 0.076 0.000 0.751 168 E HN 0.328 nan 8.360 nan 0.000 0.491 169 L N -0.925 120.315 121.223 0.028 0.000 2.456 169 L HA 0.015 4.355 4.340 -0.000 0.000 0.224 169 L C 0.994 177.867 176.870 0.004 0.000 1.148 169 L CA 1.354 56.177 54.840 -0.029 0.000 0.825 169 L CB -0.253 41.723 42.059 -0.139 0.000 0.937 169 L HN -0.039 nan 8.230 nan 0.000 0.450 170 N N 0.498 119.225 118.700 0.045 0.000 2.314 170 N HA -0.053 4.687 4.740 -0.000 0.000 0.200 170 N C 1.242 176.783 175.510 0.052 0.000 1.135 170 N CA 0.330 53.415 53.050 0.058 0.000 0.835 170 N CB 0.262 38.796 38.487 0.079 0.000 0.989 170 N HN 0.615 nan 8.380 nan 0.000 0.478 171 E N 1.413 121.636 120.200 0.039 0.000 2.085 171 E HA -0.104 4.246 4.350 -0.000 0.000 0.194 171 E C 0.504 177.122 176.600 0.030 0.000 0.994 171 E CA 1.117 57.538 56.400 0.034 0.000 0.801 171 E CB -0.033 29.681 29.700 0.024 0.000 0.743 171 E HN 0.312 nan 8.360 nan 0.000 0.453 172 A N -0.012 122.822 122.820 0.023 0.000 2.745 172 A HA -0.219 4.101 4.320 -0.000 0.000 0.296 172 A C 0.178 177.770 177.584 0.014 0.000 1.500 172 A CA 0.587 52.638 52.037 0.023 0.000 0.766 172 A CB -2.520 16.508 19.000 0.046 0.000 1.030 172 A HN 0.335 nan 8.150 nan 0.000 0.489 173 I N 0.327 120.900 120.570 0.004 0.000 2.533 173 I HA 0.146 4.316 4.170 -0.000 0.000 0.284 173 I C -1.689 174.420 176.117 -0.012 0.000 1.109 173 I CA -1.743 59.557 61.300 -0.000 0.000 1.412 173 I CB 0.464 38.463 38.000 -0.001 0.000 1.396 173 I HN 0.130 nan 8.210 nan 0.000 0.543 174 P HA -0.071 nan 4.420 nan 0.000 0.260 174 P C -0.085 177.195 177.300 -0.033 0.000 1.172 174 P CA 0.622 63.707 63.100 -0.024 0.000 0.760 174 P CB 0.171 31.863 31.700 -0.015 0.000 0.773 175 N N -0.576 118.093 118.700 -0.052 0.000 2.909 175 N HA -0.183 4.557 4.740 -0.000 0.000 0.242 175 N C -0.144 175.337 175.510 -0.048 0.000 0.975 175 N CA 1.000 54.017 53.050 -0.055 0.000 0.921 175 N CB -1.459 37.003 38.487 -0.042 0.000 1.112 175 N HN 0.500 nan 8.380 nan 0.000 0.581 176 D N 1.347 121.721 120.400 -0.044 0.000 2.295 176 D HA 0.183 4.823 4.640 -0.000 0.000 0.248 176 D C 0.803 177.074 176.300 -0.049 0.000 1.154 176 D CA 0.109 54.086 54.000 -0.038 0.000 0.857 176 D CB 0.651 41.435 40.800 -0.027 0.000 1.117 176 D HN 0.150 nan 8.370 nan 0.000 0.468 177 E N 2.338 122.510 120.200 -0.046 0.000 2.479 177 E HA 0.047 4.396 4.350 -0.000 0.000 0.193 177 E C 0.247 176.818 176.600 -0.047 0.000 1.049 177 E CA -0.086 56.284 56.400 -0.050 0.000 0.870 177 E CB 0.589 30.262 29.700 -0.044 0.000 0.944 177 E HN 0.244 nan 8.360 nan 0.000 0.492 178 R N 1.827 122.301 120.500 -0.044 0.000 2.590 178 R HA -0.014 4.326 4.340 -0.000 0.000 0.274 178 R C -0.193 176.069 176.300 -0.063 0.000 1.061 178 R CA 0.248 56.318 56.100 -0.050 0.000 1.081 178 R CB 0.302 30.577 30.300 -0.042 0.000 0.984 178 R HN 0.091 nan 8.270 nan 0.000 0.448 179 D N 0.364 120.713 120.400 -0.085 0.000 2.772 179 D HA -0.156 4.484 4.640 -0.000 0.000 0.233 179 D C -0.251 176.002 176.300 -0.078 0.000 1.143 179 D CA 1.627 55.562 54.000 -0.108 0.000 0.700 179 D CB -1.173 39.552 40.800 -0.125 0.000 1.076 179 D HN 0.729 nan 8.370 nan 0.000 0.430 180 T N -3.925 110.590 114.554 -0.066 0.000 2.926 180 T HA 0.748 5.098 4.350 -0.000 0.000 0.289 180 T C 0.056 174.724 174.700 -0.054 0.000 1.054 180 T CA -0.459 61.597 62.100 -0.073 0.000 1.015 180 T CB 3.483 72.305 68.868 -0.076 0.000 1.167 180 T HN 0.048 nan 8.240 nan 0.000 0.526 181 T N -0.347 114.162 114.554 -0.075 0.000 2.647 181 T HA 0.687 5.036 4.350 -0.000 0.000 0.295 181 T C -1.592 173.113 174.700 0.007 0.000 1.126 181 T CA -0.903 61.185 62.100 -0.021 0.000 1.040 181 T CB 1.440 70.314 68.868 0.009 0.000 1.472 181 T HN 0.744 nan 8.240 nan 0.000 0.500 182 M N 1.570 121.214 119.600 0.073 0.000 2.535 182 M HA 0.384 4.864 4.480 -0.000 0.000 0.314 182 M C -1.944 174.477 176.300 0.202 0.000 1.153 182 M CA -2.131 53.261 55.300 0.153 0.000 0.924 182 M CB 2.414 35.075 32.600 0.101 0.000 1.710 182 M HN 0.338 nan 8.290 nan 0.000 0.451 183 P HA -0.216 nan 4.420 nan 0.000 0.217 183 P C 1.555 178.934 177.300 0.131 0.000 1.162 183 P CA 1.175 64.422 63.100 0.245 0.000 0.901 183 P CB 0.148 31.953 31.700 0.174 0.000 0.793 184 V N -0.370 119.594 119.914 0.083 0.000 2.287 184 V HA -0.291 3.829 4.120 -0.000 0.000 0.248 184 V C 2.160 178.274 176.094 0.032 0.000 1.053 184 V CA 2.576 64.895 62.300 0.033 0.000 1.027 184 V CB -1.420 30.411 31.823 0.013 0.000 0.646 184 V HN 0.086 nan 8.190 nan 0.000 0.447 185 A N -0.691 122.157 122.820 0.046 0.000 1.902 185 A HA -0.232 4.088 4.320 -0.000 0.000 0.217 185 A C 2.162 179.776 177.584 0.050 0.000 1.181 185 A CA 2.398 54.452 52.037 0.028 0.000 0.623 185 A CB -0.648 18.369 19.000 0.028 0.000 0.818 185 A HN 0.609 nan 8.150 nan 0.000 0.443 186 M N 0.353 120.014 119.600 0.102 0.000 2.132 186 M HA 0.041 4.520 4.480 -0.000 0.000 0.263 186 M C 2.125 178.480 176.300 0.092 0.000 1.065 186 M CA 1.700 57.079 55.300 0.133 0.000 1.122 186 M CB -0.776 31.975 32.600 0.253 0.000 1.365 186 M HN 0.345 nan 8.290 nan 0.000 0.411 187 A N -1.018 121.844 122.820 0.070 0.000 1.877 187 A HA -0.158 4.161 4.320 -0.000 0.000 0.216 187 A C 2.228 179.823 177.584 0.019 0.000 1.186 187 A CA 2.401 54.458 52.037 0.033 0.000 0.620 187 A CB -1.476 17.527 19.000 0.004 0.000 0.822 187 A HN 0.573 nan 8.150 nan 0.000 0.443 188 T N -0.353 114.205 114.554 0.007 0.000 2.708 188 T HA -0.121 4.229 4.350 -0.000 0.000 0.266 188 T C 2.025 176.721 174.700 -0.007 0.000 1.037 188 T CA 1.972 64.065 62.100 -0.012 0.000 1.146 188 T CB -0.540 68.310 68.868 -0.029 0.000 0.865 188 T HN 0.550 nan 8.240 nan 0.000 0.435 189 T N 2.236 116.794 114.554 0.006 0.000 2.746 189 T HA -0.027 4.323 4.350 -0.000 0.000 0.267 189 T C 1.881 176.608 174.700 0.045 0.000 1.039 189 T CA 0.798 62.907 62.100 0.015 0.000 1.142 189 T CB -0.440 68.448 68.868 0.034 0.000 0.866 189 T HN 0.110 nan 8.240 nan 0.000 0.444 190 L N 1.616 122.874 121.223 0.058 0.000 2.046 190 L HA -0.001 4.339 4.340 -0.000 0.000 0.208 190 L C 2.482 179.382 176.870 0.051 0.000 1.077 190 L CA 1.787 56.667 54.840 0.067 0.000 0.747 190 L CB -0.593 41.507 42.059 0.068 0.000 0.896 190 L HN 0.113 nan 8.230 nan 0.000 0.432 191 R N -0.399 120.120 120.500 0.032 0.000 2.073 191 R HA -0.190 4.150 4.340 -0.000 0.000 0.234 191 R C 2.300 178.608 176.300 0.014 0.000 1.134 191 R CA 1.802 57.914 56.100 0.019 0.000 0.952 191 R CB -0.214 30.087 30.300 0.002 0.000 0.850 191 R HN 0.336 nan 8.270 nan 0.000 0.433 192 K N 0.409 120.813 120.400 0.007 0.000 2.057 192 K HA -0.118 4.201 4.320 -0.000 0.000 0.207 192 K C 2.156 178.770 176.600 0.023 0.000 1.049 192 K CA 1.655 57.942 56.287 -0.001 0.000 0.931 192 K CB -0.187 32.298 32.500 -0.025 0.000 0.714 192 K HN 0.220 nan 8.250 nan 0.000 0.440 193 L N 0.722 121.975 121.223 0.050 0.000 2.127 193 L HA -0.180 4.159 4.340 -0.000 0.000 0.211 193 L C 1.912 178.817 176.870 0.059 0.000 1.089 193 L CA 1.089 55.978 54.840 0.081 0.000 0.757 193 L CB -0.227 41.901 42.059 0.115 0.000 0.899 193 L HN 0.206 nan 8.230 nan 0.000 0.434 194 L N -1.571 119.679 121.223 0.045 0.000 2.640 194 L HA 0.076 4.416 4.340 -0.000 0.000 0.230 194 L C 1.827 178.706 176.870 0.015 0.000 1.123 194 L CA 0.594 55.454 54.840 0.034 0.000 0.900 194 L CB -0.246 41.839 42.059 0.045 0.000 1.146 194 L HN 0.380 nan 8.230 nan 0.000 0.484 195 T N -4.914 109.647 114.554 0.011 0.000 3.250 195 T HA 0.209 4.559 4.350 -0.000 0.000 0.265 195 T C 1.317 176.014 174.700 -0.005 0.000 0.973 195 T CA 0.561 62.660 62.100 -0.001 0.000 1.040 195 T CB -0.091 68.773 68.868 -0.005 0.000 1.167 195 T HN 0.115 nan 8.240 nan 0.000 0.471 196 G N 2.175 110.973 108.800 -0.003 0.000 2.597 196 G HA2 0.289 4.249 3.960 -0.000 0.000 0.194 196 G HA3 0.289 4.249 3.960 -0.000 0.000 0.194 196 G C 0.560 175.459 174.900 -0.002 0.000 1.625 196 G CA 0.474 45.570 45.100 -0.006 0.000 1.050 196 G HN 0.749 nan 8.290 nan 0.000 0.531 197 E N -0.476 119.724 120.200 -0.000 0.000 2.624 197 E HA 0.245 4.595 4.350 -0.000 0.000 0.210 197 E C 1.736 178.346 176.600 0.016 0.000 0.997 197 E CA -0.523 55.880 56.400 0.005 0.000 0.999 197 E CB 0.299 30.000 29.700 0.001 0.000 1.040 197 E HN 0.230 nan 8.360 nan 0.000 0.469 198 L N 0.861 122.097 121.223 0.020 0.000 2.043 198 L HA 0.022 4.362 4.340 -0.000 0.000 0.212 198 L C 0.531 177.443 176.870 0.071 0.000 1.075 198 L CA 1.655 56.519 54.840 0.041 0.000 0.752 198 L CB -0.302 41.781 42.059 0.040 0.000 0.891 198 L HN 0.294 nan 8.230 nan 0.000 0.432 199 L N -0.873 120.386 121.223 0.059 0.000 2.303 199 L HA 0.286 4.626 4.340 -0.000 0.000 0.266 199 L C 0.616 177.502 176.870 0.026 0.000 1.011 199 L CA -0.690 54.183 54.840 0.054 0.000 0.818 199 L CB 1.714 43.807 42.059 0.056 0.000 1.326 199 L HN 0.083 nan 8.230 nan 0.000 0.435 200 T N -1.680 112.884 114.554 0.017 0.000 2.766 200 T HA 0.102 4.452 4.350 -0.000 0.000 0.295 200 T C 0.931 175.624 174.700 -0.011 0.000 1.024 200 T CA -0.517 61.584 62.100 0.002 0.000 1.018 200 T CB 0.838 69.705 68.868 -0.001 0.000 1.002 200 T HN 0.492 nan 8.240 nan 0.000 0.532 201 L N 1.437 122.649 121.223 -0.018 0.000 2.012 201 L HA 0.052 4.392 4.340 -0.000 0.000 0.210 201 L C 2.769 179.613 176.870 -0.044 0.000 1.073 201 L CA 2.462 57.285 54.840 -0.029 0.000 0.748 201 L CB -1.604 40.438 42.059 -0.029 0.000 0.891 201 L HN 0.915 nan 8.230 nan 0.000 0.431 202 A N -1.344 121.449 122.820 -0.045 0.000 1.883 202 A HA -0.220 4.100 4.320 -0.000 0.000 0.217 202 A C 2.407 179.937 177.584 -0.090 0.000 1.186 202 A CA 2.272 54.270 52.037 -0.065 0.000 0.624 202 A CB -1.060 17.909 19.000 -0.051 0.000 0.822 202 A HN 0.568 nan 8.150 nan 0.000 0.444 203 S N -1.316 114.345 115.700 -0.065 0.000 2.387 203 S HA -0.082 4.387 4.470 -0.000 0.000 0.226 203 S C 2.075 176.629 174.600 -0.077 0.000 1.026 203 S CA 0.991 59.148 58.200 -0.072 0.000 0.972 203 S CB -0.290 62.899 63.200 -0.018 0.000 0.814 203 S HN 0.640 nan 8.310 nan 0.000 0.477 204 R N 1.297 121.771 120.500 -0.044 0.000 2.083 204 R HA -0.120 4.220 4.340 -0.000 0.000 0.237 204 R C 2.283 178.545 176.300 -0.063 0.000 1.137 204 R CA 1.538 57.620 56.100 -0.030 0.000 0.951 204 R CB -0.233 30.058 30.300 -0.015 0.000 0.851 204 R HN 0.468 nan 8.270 nan 0.000 0.434 205 Q N -0.327 119.420 119.800 -0.089 0.000 2.124 205 Q HA -0.231 4.109 4.340 -0.000 0.000 0.202 205 Q C 2.093 177.981 176.000 -0.187 0.000 0.977 205 Q CA 1.542 57.280 55.803 -0.109 0.000 0.850 205 Q CB -0.047 28.630 28.738 -0.103 0.000 0.901 205 Q HN 0.274 nan 8.270 nan 0.000 0.429 206 Q N 0.850 120.476 119.800 -0.290 0.000 2.123 206 Q HA -0.131 4.208 4.340 -0.000 0.000 0.199 206 Q C 1.785 177.372 176.000 -0.688 0.000 0.966 206 Q CA 0.920 56.364 55.803 -0.598 0.000 0.845 206 Q CB -0.188 28.127 28.738 -0.705 0.000 0.907 206 Q HN 0.297 nan 8.270 nan 0.000 0.439 207 L N -0.184 120.861 121.223 -0.296 0.000 2.027 207 L HA -0.016 4.324 4.340 -0.000 0.000 0.206 207 L C 1.975 178.885 176.870 0.065 0.000 1.074 207 L CA 1.692 56.534 54.840 0.002 0.000 0.745 207 L CB -0.472 41.637 42.059 0.083 0.000 0.898 207 L HN 0.354 nan 8.230 nan 0.000 0.433 208 I N -0.643 119.939 120.570 0.020 0.000 2.439 208 I HA -0.208 3.962 4.170 -0.000 0.000 0.251 208 I C 1.821 177.990 176.117 0.087 0.000 1.139 208 I CA 0.805 62.156 61.300 0.085 0.000 1.438 208 I CB -0.587 37.475 38.000 0.103 0.000 1.085 208 I HN 0.242 nan 8.210 nan 0.000 0.427 209 D N 0.429 120.818 120.400 -0.018 0.000 2.144 209 D HA -0.178 4.462 4.640 -0.000 0.000 0.199 209 D C 1.966 178.297 176.300 0.053 0.000 0.984 209 D CA 1.077 55.063 54.000 -0.023 0.000 0.834 209 D CB -0.193 40.518 40.800 -0.149 0.000 0.955 209 D HN 0.349 nan 8.370 nan 0.000 0.465 210 W N 0.930 122.238 121.300 0.013 0.000 2.355 210 W HA -0.026 4.633 4.660 -0.000 0.000 0.309 210 W C 2.379 178.889 176.519 -0.016 0.000 1.206 210 W CA 0.523 57.863 57.345 -0.009 0.000 1.284 210 W CB -0.974 28.473 29.460 -0.021 0.000 1.145 210 W HN 0.079 nan 8.180 nan 0.000 0.502 211 M N 0.103 119.841 119.600 0.230 0.000 2.117 211 M HA -0.219 4.261 4.480 -0.000 0.000 0.262 211 M C 1.929 178.255 176.300 0.043 0.000 1.065 211 M CA 2.337 57.705 55.300 0.112 0.000 1.114 211 M CB -0.708 31.953 32.600 0.100 0.000 1.361 211 M HN -0.093 nan 8.290 nan 0.000 0.408 212 E N 1.101 121.324 120.200 0.038 0.000 2.204 212 E HA -0.103 4.247 4.350 -0.000 0.000 0.194 212 E C 1.543 178.123 176.600 -0.034 0.000 0.989 212 E CA 1.590 57.950 56.400 -0.067 0.000 0.824 212 E CB -0.467 29.213 29.700 -0.033 0.000 0.756 212 E HN 0.406 nan 8.360 nan 0.000 0.477 213 A N 0.775 123.619 122.820 0.040 0.000 2.238 213 A HA 0.022 4.342 4.320 -0.000 0.000 0.208 213 A C 0.544 178.146 177.584 0.030 0.000 1.177 213 A CA 0.299 52.365 52.037 0.049 0.000 0.804 213 A CB -0.578 18.487 19.000 0.109 0.000 0.823 213 A HN 0.237 nan 8.150 nan 0.000 0.482 214 D N 0.343 120.750 120.400 0.012 0.000 2.583 214 D HA 0.004 4.644 4.640 -0.000 0.000 0.232 214 D C 0.885 177.175 176.300 -0.017 0.000 1.128 214 D CA 0.531 54.527 54.000 -0.008 0.000 0.859 214 D CB 0.690 41.476 40.800 -0.023 0.000 1.169 214 D HN 0.031 nan 8.370 nan 0.000 0.481 215 K N 2.658 123.049 120.400 -0.016 0.000 2.360 215 K HA 0.060 4.380 4.320 -0.000 0.000 0.196 215 K C 1.130 177.718 176.600 -0.020 0.000 1.049 215 K CA 0.292 56.571 56.287 -0.014 0.000 1.049 215 K CB 0.485 32.982 32.500 -0.005 0.000 0.881 215 K HN 0.436 nan 8.250 nan 0.000 0.542 216 V N -2.595 117.303 119.914 -0.028 0.000 3.319 216 V HA 0.472 4.592 4.120 -0.000 0.000 0.317 216 V C 0.944 177.016 176.094 -0.036 0.000 1.411 216 V CA 0.232 62.514 62.300 -0.031 0.000 1.112 216 V CB 0.285 32.085 31.823 -0.038 0.000 1.031 216 V HN -0.006 nan 8.190 nan 0.000 0.448 217 A N 0.350 123.147 122.820 -0.038 0.000 2.574 217 A HA 0.640 4.960 4.320 -0.000 0.000 0.283 217 A C 1.881 179.440 177.584 -0.042 0.000 1.270 217 A CA 0.504 52.516 52.037 -0.042 0.000 0.945 217 A CB -0.348 18.625 19.000 -0.045 0.000 1.127 217 A HN 0.654 nan 8.150 nan 0.000 0.522 218 G N 1.785 110.563 108.800 -0.037 0.000 2.513 218 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.219 218 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.219 218 G C -0.350 174.526 174.900 -0.040 0.000 1.160 218 G CA 1.510 46.588 45.100 -0.038 0.000 0.767 218 G HN 0.508 nan 8.290 nan 0.000 0.571 219 P HA 0.105 nan 4.420 nan 0.000 0.230 219 P C 1.153 178.427 177.300 -0.043 0.000 1.158 219 P CA 0.500 63.578 63.100 -0.036 0.000 0.769 219 P CB 0.099 31.782 31.700 -0.029 0.000 0.807 220 L N -1.941 119.254 121.223 -0.047 0.000 2.583 220 L HA 0.156 4.496 4.340 -0.000 0.000 0.165 220 L C 2.223 179.058 176.870 -0.058 0.000 1.560 220 L CA -0.499 54.309 54.840 -0.053 0.000 3.120 220 L CB -1.163 40.864 42.059 -0.053 0.000 2.974 220 L HN -0.262 nan 8.230 nan 0.000 0.955 221 L N -0.182 121.008 121.223 -0.055 0.000 2.042 221 L HA -0.194 4.146 4.340 -0.000 0.000 0.210 221 L C 2.825 179.655 176.870 -0.066 0.000 1.076 221 L CA 1.443 56.252 54.840 -0.052 0.000 0.749 221 L CB -0.572 41.472 42.059 -0.026 0.000 0.893 221 L HN 0.409 nan 8.230 nan 0.000 0.432 222 R N 0.024 120.486 120.500 -0.064 0.000 2.127 222 R HA -0.157 4.183 4.340 -0.000 0.000 0.238 222 R C 2.537 178.789 176.300 -0.079 0.000 1.134 222 R CA 1.587 57.644 56.100 -0.072 0.000 0.975 222 R CB -0.457 29.804 30.300 -0.065 0.000 0.865 222 R HN 0.499 nan 8.270 nan 0.000 0.447 223 S N 0.063 115.720 115.700 -0.073 0.000 2.442 223 S HA -0.046 4.424 4.470 -0.000 0.000 0.236 223 S C 1.588 176.133 174.600 -0.092 0.000 1.007 223 S CA 0.973 59.130 58.200 -0.073 0.000 0.965 223 S CB 0.224 63.388 63.200 -0.060 0.000 0.773 223 S HN 0.325 nan 8.310 nan 0.000 0.504 224 A N 0.151 122.904 122.820 -0.113 0.000 2.594 224 A HA 0.629 4.949 4.320 -0.000 0.000 0.287 224 A C 0.014 177.459 177.584 -0.232 0.000 1.227 224 A CA -0.531 51.417 52.037 -0.148 0.000 0.952 224 A CB -0.064 18.858 19.000 -0.130 0.000 1.161 224 A HN 0.446 nan 8.150 nan 0.000 0.524 225 L N 1.745 122.835 121.223 -0.221 0.000 2.259 225 L HA 0.497 4.837 4.340 -0.000 0.000 0.288 225 L C -2.412 174.256 176.870 -0.338 0.000 1.051 225 L CA -1.801 52.853 54.840 -0.310 0.000 0.824 225 L CB 0.541 42.505 42.059 -0.159 0.000 1.206 225 L HN 0.029 nan 8.230 nan 0.000 0.429 226 P HA 0.121 nan 4.420 nan 0.000 0.269 226 P C -0.805 176.400 177.300 -0.158 0.000 1.211 226 P CA -0.207 62.647 63.100 -0.411 0.000 0.781 226 P CB 0.416 31.730 31.700 -0.644 0.000 0.877 227 A N 1.277 124.074 122.820 -0.039 0.000 2.445 227 A HA 0.451 4.771 4.320 -0.000 0.000 0.242 227 A C 1.514 179.190 177.584 0.154 0.000 1.075 227 A CA 0.588 52.650 52.037 0.042 0.000 0.777 227 A CB -1.069 17.944 19.000 0.022 0.000 1.013 227 A HN 0.893 nan 8.150 nan 0.000 0.493 228 G N -0.144 108.743 108.800 0.145 0.000 2.225 228 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.254 228 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.254 228 G C 0.008 175.022 174.900 0.191 0.000 0.988 228 G CA 0.414 45.604 45.100 0.151 0.000 0.625 228 G HN 0.752 nan 8.290 nan 0.000 0.527 229 W N 0.286 121.554 121.300 -0.053 0.000 2.237 229 W HA 0.719 5.378 4.660 -0.000 0.000 0.335 229 W C 0.410 176.940 176.519 0.018 0.000 1.230 229 W CA -0.930 56.378 57.345 -0.061 0.000 1.253 229 W CB 0.321 29.696 29.460 -0.141 0.000 1.129 229 W HN 0.130 nan 8.180 nan 0.000 0.590 230 F N 3.952 123.949 119.950 0.078 0.000 2.458 230 F HA 0.730 5.257 4.527 -0.000 0.000 0.330 230 F C -0.860 174.988 175.800 0.080 0.000 1.082 230 F CA -1.330 56.697 58.000 0.045 0.000 0.995 230 F CB 0.780 39.771 39.000 -0.015 0.000 1.170 230 F HN 0.184 nan 8.300 nan 0.000 0.478 231 I N 4.153 124.219 120.570 -0.840 0.000 2.722 231 I HA 0.679 4.849 4.170 -0.000 0.000 0.292 231 I C -1.945 173.743 176.117 -0.715 0.000 1.267 231 I CA -0.561 60.435 61.300 -0.508 0.000 1.036 231 I CB 1.833 39.726 38.000 -0.177 0.000 1.281 231 I HN 0.822 nan 8.210 nan 0.000 0.423 232 A N 5.433 128.059 122.820 -0.323 0.000 2.353 232 A HA 0.792 5.112 4.320 -0.000 0.000 0.299 232 A C -1.605 175.961 177.584 -0.031 0.000 1.089 232 A CA -0.410 51.539 52.037 -0.147 0.000 0.736 232 A CB 0.978 20.008 19.000 0.050 0.000 1.195 232 A HN 0.722 nan 8.150 nan 0.000 0.447 233 D N 0.882 121.262 120.400 -0.033 0.000 2.652 233 D HA 0.770 5.410 4.640 -0.000 0.000 0.285 233 D C -0.840 175.454 176.300 -0.010 0.000 1.173 233 D CA -0.694 53.298 54.000 -0.013 0.000 0.981 233 D CB 1.153 41.935 40.800 -0.030 0.000 1.440 233 D HN 0.335 nan 8.370 nan 0.000 0.485 234 K N -0.318 120.071 120.400 -0.018 0.000 2.565 234 K HA 0.543 4.862 4.320 -0.000 0.000 0.251 234 K C -1.197 175.382 176.600 -0.035 0.000 0.956 234 K CA -0.347 55.924 56.287 -0.027 0.000 0.809 234 K CB 1.616 34.104 32.500 -0.021 0.000 1.267 234 K HN 0.626 nan 8.250 nan 0.000 0.438 235 S N 1.408 117.083 115.700 -0.040 0.000 2.758 235 S HA 0.950 5.420 4.470 -0.000 0.000 0.292 235 S C 0.074 174.665 174.600 -0.015 0.000 1.131 235 S CA -0.423 57.754 58.200 -0.038 0.000 0.997 235 S CB 1.631 64.804 63.200 -0.045 0.000 1.111 235 S HN 0.827 nan 8.310 nan 0.000 0.552 236 G N -1.185 107.619 108.800 0.005 0.000 2.698 236 G HA2 0.749 4.708 3.960 -0.000 0.000 0.293 236 G HA3 0.749 4.708 3.960 -0.000 0.000 0.293 236 G C -1.445 173.476 174.900 0.035 0.000 1.437 236 G CA -0.384 44.740 45.100 0.040 0.000 0.852 236 G HN 1.270 nan 8.290 nan 0.000 0.499 237 A N -0.702 122.131 122.820 0.022 0.000 2.572 237 A HA 1.038 5.358 4.320 -0.000 0.000 0.295 237 A C 0.009 177.615 177.584 0.037 0.000 1.072 237 A CA 0.053 52.103 52.037 0.022 0.000 0.691 237 A CB 1.888 20.875 19.000 -0.022 0.000 1.291 237 A HN 2.233 nan 8.150 nan 0.000 0.404 238 G N -0.423 108.411 108.800 0.057 0.000 2.682 238 G HA2 0.584 4.544 3.960 -0.000 0.000 0.303 238 G HA3 0.584 4.544 3.960 -0.000 0.000 0.303 238 G C -0.988 173.951 174.900 0.066 0.000 1.341 238 G CA -0.655 44.484 45.100 0.065 0.000 0.784 238 G HN 0.775 nan 8.290 nan 0.000 0.497 239 E N -0.518 119.721 120.200 0.065 0.000 2.410 239 E HA 0.384 4.734 4.350 -0.000 0.000 0.255 239 E C 0.056 176.691 176.600 0.057 0.000 1.194 239 E CA -0.143 56.292 56.400 0.059 0.000 0.955 239 E CB 0.434 30.166 29.700 0.054 0.000 0.988 239 E HN 0.414 nan 8.360 nan 0.000 0.461 240 R N -0.392 120.138 120.500 0.050 0.000 3.641 240 R HA -0.201 4.139 4.340 -0.000 0.000 0.286 240 R C 0.652 176.988 176.300 0.060 0.000 1.153 240 R CA 0.757 56.887 56.100 0.050 0.000 0.775 240 R CB -2.199 28.129 30.300 0.046 0.000 1.215 240 R HN 0.982 nan 8.270 nan 0.000 0.474 241 G N -1.046 107.790 108.800 0.059 0.000 2.179 241 G HA2 -0.363 3.596 3.960 -0.000 0.000 0.257 241 G HA3 -0.363 3.596 3.960 -0.000 0.000 0.257 241 G C 0.077 175.024 174.900 0.078 0.000 1.010 241 G CA 0.355 45.492 45.100 0.062 0.000 0.736 241 G HN 0.444 nan 8.290 nan 0.000 0.513 242 S N -0.667 115.086 115.700 0.089 0.000 2.564 242 S HA 0.687 5.157 4.470 -0.000 0.000 0.278 242 S C 0.448 175.109 174.600 0.102 0.000 1.333 242 S CA 0.066 58.337 58.200 0.117 0.000 1.048 242 S CB 1.760 65.034 63.200 0.125 0.000 0.900 242 S HN 0.722 nan 8.310 nan 0.000 0.505 243 R N 0.324 120.895 120.500 0.118 0.000 2.643 243 R HA 0.671 5.011 4.340 -0.000 0.000 0.269 243 R C -0.578 175.779 176.300 0.097 0.000 1.037 243 R CA -0.101 56.047 56.100 0.080 0.000 0.894 243 R CB 1.732 32.054 30.300 0.036 0.000 1.238 243 R HN 0.857 nan 8.270 nan 0.000 0.459 244 G N 1.925 110.753 108.800 0.046 0.000 2.623 244 G HA2 0.659 4.619 3.960 -0.000 0.000 0.290 244 G HA3 0.659 4.619 3.960 -0.000 0.000 0.290 244 G C -1.822 172.978 174.900 -0.166 0.000 1.437 244 G CA -0.482 44.564 45.100 -0.090 0.000 0.798 244 G HN 0.611 nan 8.290 nan 0.000 0.488 245 I N 0.195 120.565 120.570 -0.332 0.000 2.785 245 I HA 0.567 4.737 4.170 -0.000 0.000 0.293 245 I C -1.339 174.635 176.117 -0.238 0.000 1.446 245 I CA -1.291 59.888 61.300 -0.202 0.000 1.028 245 I CB 2.114 40.041 38.000 -0.122 0.000 1.349 245 I HN 0.711 nan 8.210 nan 0.000 0.438 246 I N 4.515 125.010 120.570 -0.125 0.000 2.509 246 I HA 0.995 5.165 4.170 -0.000 0.000 0.293 246 I C -0.842 175.268 176.117 -0.012 0.000 1.020 246 I CA -0.356 60.903 61.300 -0.068 0.000 1.088 246 I CB 1.853 39.846 38.000 -0.012 0.000 1.267 246 I HN 0.629 nan 8.210 nan 0.000 0.430 247 A N 4.143 126.977 122.820 0.023 0.000 2.612 247 A HA 0.903 5.223 4.320 -0.000 0.000 0.293 247 A C -1.342 176.304 177.584 0.104 0.000 1.075 247 A CA -0.515 51.555 52.037 0.056 0.000 0.680 247 A CB 1.679 20.709 19.000 0.049 0.000 1.279 247 A HN 1.286 nan 8.150 nan 0.000 0.411 248 A N 1.252 124.153 122.820 0.135 0.000 2.311 248 A HA 0.773 5.093 4.320 -0.000 0.000 0.306 248 A C -0.484 177.263 177.584 0.272 0.000 1.189 248 A CA -0.244 51.911 52.037 0.197 0.000 0.791 248 A CB 0.082 19.205 19.000 0.204 0.000 1.172 248 A HN 2.144 nan 8.150 nan 0.000 0.481 249 L N 0.266 121.678 121.223 0.315 0.000 2.491 249 L HA 1.090 5.430 4.340 -0.000 0.000 0.254 249 L C -0.226 176.834 176.870 0.317 0.000 1.048 249 L CA -0.635 54.412 54.840 0.345 0.000 0.855 249 L CB 1.966 44.206 42.059 0.302 0.000 1.466 249 L HN 1.271 nan 8.230 nan 0.000 0.409 250 G N -0.115 108.721 108.800 0.060 0.000 2.355 250 G HA2 0.501 4.461 3.960 -0.000 0.000 0.296 250 G HA3 0.501 4.461 3.960 -0.000 0.000 0.296 250 G C -3.467 170.798 174.900 -1.059 0.000 1.507 250 G CA -0.553 44.269 45.100 -0.464 0.000 0.823 250 G HN 0.560 nan 8.290 nan 0.000 0.569 251 P HA 0.317 nan 4.420 nan 0.000 0.279 251 P C -0.616 176.228 177.300 -0.762 0.000 1.282 251 P CA 0.194 62.140 63.100 -1.923 0.000 0.788 251 P CB 0.684 31.315 31.700 -1.781 0.000 1.139 252 D N -1.787 118.317 120.400 -0.495 0.000 2.811 252 D HA -0.181 4.458 4.640 -0.000 0.000 0.231 252 D C 1.020 177.219 176.300 -0.169 0.000 1.157 252 D CA 1.786 55.644 54.000 -0.236 0.000 0.716 252 D CB -2.130 38.553 40.800 -0.196 0.000 1.077 252 D HN 0.865 nan 8.370 nan 0.000 0.428 253 G N 0.119 108.840 108.800 -0.132 0.000 2.203 253 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.263 253 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.263 253 G C 0.154 175.003 174.900 -0.084 0.000 1.012 253 G CA 1.039 46.136 45.100 -0.004 0.000 0.749 253 G HN 0.773 nan 8.290 nan 0.000 0.512 254 K N -0.738 119.568 120.400 -0.156 0.000 2.464 254 K HA 0.637 4.957 4.320 -0.000 0.000 0.253 254 K C -3.302 173.202 176.600 -0.160 0.000 0.933 254 K CA -2.403 53.706 56.287 -0.297 0.000 0.801 254 K CB 3.368 35.721 32.500 -0.243 0.000 1.271 254 K HN -0.008 nan 8.250 nan 0.000 0.430 255 P HA 0.017 nan 4.420 nan 0.000 0.271 255 P C 0.176 177.511 177.300 0.059 0.000 1.380 255 P CA -0.103 63.053 63.100 0.094 0.000 0.992 255 P CB 0.554 32.334 31.700 0.133 0.000 1.230 256 S N 3.138 118.916 115.700 0.131 0.000 2.523 256 S HA 0.235 4.705 4.470 -0.000 0.000 0.217 256 S C 0.743 175.432 174.600 0.148 0.000 0.996 256 S CA -0.332 57.943 58.200 0.125 0.000 0.921 256 S CB 0.277 63.564 63.200 0.145 0.000 0.829 256 S HN 0.307 nan 8.310 nan 0.000 0.495 257 R N -0.198 120.441 120.500 0.231 0.000 2.774 257 R HA 0.620 4.960 4.340 -0.000 0.000 0.272 257 R C -1.562 174.832 176.300 0.157 0.000 1.000 257 R CA -0.672 55.511 56.100 0.138 0.000 0.906 257 R CB 1.679 32.017 30.300 0.064 0.000 1.227 257 R HN 0.180 nan 8.270 nan 0.000 0.468 258 I N 1.819 122.432 120.570 0.072 0.000 2.404 258 I HA 0.401 4.571 4.170 -0.000 0.000 0.293 258 I C -0.719 175.434 176.117 0.059 0.000 0.992 258 I CA -0.967 60.378 61.300 0.074 0.000 1.149 258 I CB 2.118 40.141 38.000 0.039 0.000 1.315 258 I HN 0.170 nan 8.210 nan 0.000 0.446 259 V N 7.145 127.112 119.914 0.089 0.000 2.588 259 V HA 0.480 4.600 4.120 -0.000 0.000 0.304 259 V C -0.444 175.673 176.094 0.039 0.000 1.042 259 V CA -0.606 61.750 62.300 0.093 0.000 0.877 259 V CB 2.367 34.298 31.823 0.179 0.000 0.996 259 V HN 0.377 nan 8.190 nan 0.000 0.425 260 V N 6.359 126.281 119.914 0.014 0.000 2.588 260 V HA 0.608 4.728 4.120 -0.000 0.000 0.304 260 V C -0.622 175.419 176.094 -0.088 0.000 1.042 260 V CA -0.408 61.839 62.300 -0.089 0.000 0.877 260 V CB 1.982 33.772 31.823 -0.056 0.000 0.996 260 V HN 0.719 nan 8.190 nan 0.000 0.425 261 I N 4.940 125.337 120.570 -0.288 0.000 2.534 261 I HA 0.534 4.704 4.170 -0.000 0.000 0.288 261 I C -1.431 174.382 176.117 -0.508 0.000 1.077 261 I CA -0.419 60.744 61.300 -0.229 0.000 1.051 261 I CB 2.073 40.008 38.000 -0.109 0.000 1.234 261 I HN 0.499 nan 8.210 nan 0.000 0.425 262 Y N 3.092 123.216 120.300 -0.293 0.000 2.499 262 Y HA 0.683 5.233 4.550 -0.000 0.000 0.347 262 Y C 0.213 175.823 175.900 -0.483 0.000 0.987 262 Y CA -0.727 57.114 58.100 -0.432 0.000 1.044 262 Y CB 2.607 40.643 38.460 -0.708 0.000 1.245 262 Y HN 0.388 nan 8.280 nan 0.000 0.461 263 T N 0.981 115.552 114.554 0.029 0.000 2.923 263 T HA 0.639 4.989 4.350 -0.000 0.000 0.311 263 T C -1.443 173.417 174.700 0.267 0.000 1.183 263 T CA -0.358 61.830 62.100 0.146 0.000 1.020 263 T CB 1.702 70.620 68.868 0.084 0.000 1.165 263 T HN 0.703 nan 8.240 nan 0.000 0.482 264 T N 0.940 115.676 114.554 0.303 0.000 2.886 264 T HA 0.562 4.912 4.350 -0.000 0.000 0.330 264 T C 0.668 175.462 174.700 0.158 0.000 1.488 264 T CA 0.953 63.187 62.100 0.224 0.000 1.054 264 T CB 0.718 69.735 68.868 0.248 0.000 1.348 264 T HN 1.729 nan 8.240 nan 0.000 0.489 265 G N 1.883 110.745 108.800 0.104 0.000 2.195 265 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.246 265 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.246 265 G C 0.459 175.400 174.900 0.068 0.000 0.984 265 G CA 0.695 45.840 45.100 0.074 0.000 0.633 265 G HN 1.429 nan 8.290 nan 0.000 0.525 266 S N -0.248 115.497 115.700 0.076 0.000 2.560 266 S HA 0.396 4.866 4.470 -0.000 0.000 0.284 266 S C 0.964 175.592 174.600 0.047 0.000 1.327 266 S CA 1.095 59.331 58.200 0.060 0.000 1.055 266 S CB 1.293 64.529 63.200 0.060 0.000 0.868 266 S HN 0.494 nan 8.310 nan 0.000 0.506 267 Q N 2.195 122.017 119.800 0.037 0.000 2.179 267 Q HA 0.394 4.734 4.340 -0.000 0.000 0.213 267 Q C 0.314 176.330 176.000 0.026 0.000 0.833 267 Q CA -0.308 55.513 55.803 0.031 0.000 0.990 267 Q CB 0.490 29.244 28.738 0.027 0.000 1.132 267 Q HN 0.845 nan 8.270 nan 0.000 0.493 268 A N 0.278 123.113 122.820 0.025 0.000 2.259 268 A HA 0.434 4.754 4.320 -0.000 0.000 0.278 268 A C 0.371 177.967 177.584 0.019 0.000 1.107 268 A CA -0.198 51.850 52.037 0.019 0.000 0.828 268 A CB 0.222 19.231 19.000 0.015 0.000 1.111 268 A HN 0.386 nan 8.150 nan 0.000 0.498 269 T N -1.213 113.350 114.554 0.014 0.000 2.926 269 T HA 0.198 4.548 4.350 -0.000 0.000 0.307 269 T C 1.056 175.764 174.700 0.013 0.000 1.059 269 T CA 0.312 62.420 62.100 0.014 0.000 1.122 269 T CB 0.277 69.151 68.868 0.010 0.000 0.972 269 T HN 0.591 nan 8.240 nan 0.000 0.545 270 M N 0.633 120.242 119.600 0.016 0.000 2.202 270 M HA -0.128 4.352 4.480 -0.000 0.000 0.262 270 M C 1.810 178.113 176.300 0.005 0.000 1.063 270 M CA 2.098 57.407 55.300 0.014 0.000 1.097 270 M CB -0.547 32.063 32.600 0.017 0.000 1.382 270 M HN 0.952 nan 8.290 nan 0.000 0.413 271 D N -0.003 120.399 120.400 0.003 0.000 2.123 271 D HA -0.209 4.431 4.640 -0.000 0.000 0.196 271 D C 1.662 177.958 176.300 -0.008 0.000 0.992 271 D CA 1.736 55.734 54.000 -0.003 0.000 0.833 271 D CB 0.101 40.900 40.800 -0.002 0.000 0.954 271 D HN 0.511 nan 8.370 nan 0.000 0.455 272 E N -0.544 119.653 120.200 -0.005 0.000 2.107 272 E HA -0.074 4.276 4.350 -0.000 0.000 0.191 272 E C 2.345 178.939 176.600 -0.010 0.000 0.982 272 E CA 0.435 56.830 56.400 -0.008 0.000 0.809 272 E CB 0.078 29.776 29.700 -0.003 0.000 0.756 272 E HN 0.258 nan 8.360 nan 0.000 0.459 273 R N 0.705 121.204 120.500 -0.002 0.000 2.115 273 R HA -0.049 4.291 4.340 -0.000 0.000 0.230 273 R C 1.878 178.171 176.300 -0.013 0.000 1.111 273 R CA 0.878 56.978 56.100 0.000 0.000 0.976 273 R CB -0.142 30.166 30.300 0.014 0.000 0.870 273 R HN 0.139 nan 8.270 nan 0.000 0.445 274 N N 0.757 119.448 118.700 -0.016 0.000 2.171 274 N HA -0.129 4.611 4.740 -0.000 0.000 0.184 274 N C 1.708 177.196 175.510 -0.036 0.000 1.021 274 N CA 0.931 53.966 53.050 -0.026 0.000 0.854 274 N CB -0.230 38.244 38.487 -0.023 0.000 0.994 274 N HN 0.182 nan 8.380 nan 0.000 0.426 275 R N 0.829 121.309 120.500 -0.033 0.000 2.081 275 R HA -0.075 4.265 4.340 -0.000 0.000 0.235 275 R C 1.780 178.049 176.300 -0.051 0.000 1.131 275 R CA 1.191 57.267 56.100 -0.040 0.000 0.960 275 R CB 0.144 30.425 30.300 -0.032 0.000 0.856 275 R HN 0.165 nan 8.270 nan 0.000 0.436 276 Q N 0.316 120.087 119.800 -0.049 0.000 2.084 276 Q HA -0.133 4.206 4.340 -0.000 0.000 0.202 276 Q C 2.129 178.077 176.000 -0.087 0.000 0.978 276 Q CA 1.081 56.846 55.803 -0.064 0.000 0.844 276 Q CB -0.166 28.543 28.738 -0.050 0.000 0.898 276 Q HN 0.380 nan 8.270 nan 0.000 0.426 277 I N 0.709 121.234 120.570 -0.076 0.000 2.226 277 I HA -0.208 3.962 4.170 -0.000 0.000 0.245 277 I C 2.243 178.302 176.117 -0.098 0.000 1.100 277 I CA 1.292 62.536 61.300 -0.093 0.000 1.374 277 I CB -1.519 36.436 38.000 -0.076 0.000 1.057 277 I HN 0.038 nan 8.210 nan 0.000 0.413 278 A N 0.567 123.339 122.820 -0.080 0.000 1.940 278 A HA -0.208 4.112 4.320 -0.000 0.000 0.219 278 A C 2.246 179.777 177.584 -0.090 0.000 1.176 278 A CA 1.600 53.590 52.037 -0.079 0.000 0.631 278 A CB -0.563 18.397 19.000 -0.067 0.000 0.814 278 A HN 0.515 nan 8.150 nan 0.000 0.446 279 E N -0.421 119.722 120.200 -0.095 0.000 2.072 279 E HA -0.088 4.262 4.350 -0.000 0.000 0.190 279 E C 1.906 178.424 176.600 -0.136 0.000 0.982 279 E CA 0.955 57.295 56.400 -0.101 0.000 0.803 279 E CB -0.260 29.384 29.700 -0.093 0.000 0.755 279 E HN 0.693 nan 8.360 nan 0.000 0.453 280 I N 1.208 121.669 120.570 -0.182 0.000 2.127 280 I HA -0.227 3.943 4.170 -0.000 0.000 0.241 280 I C 2.614 178.587 176.117 -0.241 0.000 1.075 280 I CA 1.376 62.502 61.300 -0.290 0.000 1.334 280 I CB -0.722 37.046 38.000 -0.387 0.000 1.040 280 I HN 0.168 nan 8.210 nan 0.000 0.405 281 G N 0.555 109.263 108.800 -0.154 0.000 2.514 281 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.217 281 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.217 281 G C 1.860 176.736 174.900 -0.040 0.000 1.198 281 G CA 1.029 46.094 45.100 -0.058 0.000 0.780 281 G HN 0.514 nan 8.290 nan 0.000 0.565 282 A N 0.199 122.974 122.820 -0.074 0.000 1.958 282 A HA -0.118 4.202 4.320 -0.000 0.000 0.221 282 A C 2.642 180.216 177.584 -0.018 0.000 1.178 282 A CA 2.625 54.617 52.037 -0.074 0.000 0.642 282 A CB -0.787 18.166 19.000 -0.078 0.000 0.816 282 A HN 0.453 nan 8.150 nan 0.000 0.453 283 S N -0.351 115.339 115.700 -0.018 0.000 2.335 283 S HA -0.090 4.380 4.470 -0.000 0.000 0.217 283 S C 1.911 176.595 174.600 0.141 0.000 1.032 283 S CA 1.381 59.595 58.200 0.024 0.000 0.985 283 S CB -0.579 62.558 63.200 -0.106 0.000 0.896 283 S HN 0.791 nan 8.310 nan 0.000 0.445 284 L N 0.801 122.099 121.223 0.125 0.000 2.349 284 L HA 0.022 4.362 4.340 -0.000 0.000 0.220 284 L C 1.828 178.987 176.870 0.482 0.000 1.130 284 L CA 1.271 56.283 54.840 0.286 0.000 0.791 284 L CB -0.944 41.300 42.059 0.309 0.000 0.918 284 L HN 0.237 nan 8.230 nan 0.000 0.444 285 I N 0.572 121.346 120.570 0.341 0.000 2.141 285 I HA -0.198 3.972 4.170 -0.000 0.000 0.236 285 I C 2.608 178.888 176.117 0.273 0.000 1.071 285 I CA 1.441 62.882 61.300 0.235 0.000 1.345 285 I CB -1.152 36.697 38.000 -0.251 0.000 1.066 285 I HN 0.457 nan 8.210 nan 0.000 0.406 286 K N 0.119 120.628 120.400 0.182 0.000 2.209 286 K HA -0.191 4.129 4.320 -0.000 0.000 0.204 286 K C 1.038 177.668 176.600 0.051 0.000 1.048 286 K CA 1.376 57.721 56.287 0.097 0.000 0.940 286 K CB -0.039 32.487 32.500 0.044 0.000 0.729 286 K HN 0.431 nan 8.250 nan 0.000 0.451 287 H N -1.485 117.712 119.070 0.211 0.000 2.487 287 H HA 0.083 4.639 4.556 -0.000 0.000 0.290 287 H C -0.099 175.415 175.328 0.310 0.000 1.081 287 H CA -0.645 55.525 56.048 0.203 0.000 1.116 287 H CB -0.202 29.636 29.762 0.127 0.000 1.560 287 H HN 0.228 nan 8.280 nan 0.000 0.548 288 W N 0.000 121.468 121.300 0.280 0.000 2.388 288 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 288 W CA 0.000 57.529 57.345 0.306 0.000 1.226 288 W CB 0.000 29.694 29.460 0.390 0.000 1.126 288 W HN 0.000 nan 8.180 nan 0.000 0.535