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 1xxm_1_A DATA FIRST_RESID 26 DATA SEQUENCE HPETLVKVKD AEDQLGARVG YIELDLNSGK ILESFRPEER FPMMSTFKVL DATA SEQUENCE LcGAVLSRID AGQEQLGRRI HYSQNDLVAA SPVTEKHLTD GMTVRELcSA DATA SEQUENCE AITMSDNTAA NLLLTTIGGP KELTAFLHNM GDHVTRLDRW EPELNEAIPN DATA SEQUENCE DERDTTMPAA 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 0.000 175.264 175.328 -0.106 0.000 0.993 26 H CA 0.000 56.014 56.048 -0.057 0.000 1.023 26 H CB 0.000 29.713 29.762 -0.082 0.000 1.292 27 P HA -0.169 nan 4.420 nan 0.000 0.217 27 P C 1.076 178.382 177.300 0.009 0.000 1.148 27 P CA 1.059 64.128 63.100 -0.052 0.000 0.828 27 P CB 0.502 32.124 31.700 -0.129 0.000 0.783 28 E N -0.307 119.961 120.200 0.113 0.000 2.160 28 E HA -0.110 4.239 4.350 -0.000 0.000 0.195 28 E C 2.005 178.512 176.600 -0.156 0.000 0.991 28 E CA 1.355 57.678 56.400 -0.128 0.000 0.810 28 E CB -1.070 28.317 29.700 -0.521 0.000 0.742 28 E HN 0.318 nan 8.360 nan 0.000 0.466 29 T N 1.399 115.870 114.554 -0.140 0.000 2.821 29 T HA -0.108 4.242 4.350 -0.000 0.000 0.267 29 T C 1.785 176.344 174.700 -0.235 0.000 1.046 29 T CA 0.499 62.506 62.100 -0.154 0.000 1.139 29 T CB -0.072 68.750 68.868 -0.077 0.000 0.871 29 T HN 0.001 nan 8.240 nan 0.000 0.454 30 L N 1.044 122.166 121.223 -0.167 0.000 2.093 30 L HA 0.015 4.355 4.340 -0.000 0.000 0.208 30 L C 2.555 179.267 176.870 -0.264 0.000 1.085 30 L CA 1.070 55.773 54.840 -0.228 0.000 0.755 30 L CB -1.054 40.957 42.059 -0.081 0.000 0.904 30 L HN 0.142 nan 8.230 nan 0.000 0.435 31 V N -0.447 119.368 119.914 -0.165 0.000 2.343 31 V HA -0.280 3.839 4.120 -0.000 0.000 0.247 31 V C 2.596 178.589 176.094 -0.168 0.000 1.051 31 V CA 1.705 63.923 62.300 -0.137 0.000 1.036 31 V CB -0.596 31.177 31.823 -0.083 0.000 0.654 31 V HN 0.379 nan 8.190 nan 0.000 0.451 32 K N 0.589 120.879 120.400 -0.183 0.000 2.057 32 K HA -0.090 4.230 4.320 -0.000 0.000 0.206 32 K C 1.877 178.331 176.600 -0.244 0.000 1.050 32 K CA 1.574 57.752 56.287 -0.181 0.000 0.935 32 K CB -0.761 31.640 32.500 -0.166 0.000 0.715 32 K HN 0.264 nan 8.250 nan 0.000 0.439 33 V N 1.397 121.091 119.914 -0.367 0.000 2.343 33 V HA -0.246 3.873 4.120 -0.000 0.000 0.247 33 V C 2.182 178.027 176.094 -0.415 0.000 1.051 33 V CA 2.050 64.080 62.300 -0.450 0.000 1.036 33 V CB -0.400 31.020 31.823 -0.672 0.000 0.654 33 V HN 0.354 nan 8.190 nan 0.000 0.451 34 K N -0.316 119.809 120.400 -0.458 0.000 2.097 34 K HA -0.217 4.103 4.320 -0.000 0.000 0.206 34 K C 1.964 178.486 176.600 -0.130 0.000 1.049 34 K CA 1.601 57.720 56.287 -0.280 0.000 0.933 34 K CB -0.319 32.064 32.500 -0.195 0.000 0.717 34 K HN 0.460 nan 8.250 nan 0.000 0.442 35 D N 0.965 121.286 120.400 -0.132 0.000 2.123 35 D HA -0.147 4.493 4.640 -0.000 0.000 0.196 35 D C 1.744 178.005 176.300 -0.064 0.000 0.992 35 D CA 1.516 55.468 54.000 -0.080 0.000 0.833 35 D CB -0.015 40.736 40.800 -0.081 0.000 0.954 35 D HN 0.157 nan 8.370 nan 0.000 0.455 36 A N 0.581 123.347 122.820 -0.089 0.000 1.908 36 A HA -0.210 4.110 4.320 -0.000 0.000 0.218 36 A C 2.147 179.721 177.584 -0.017 0.000 1.181 36 A CA 1.760 53.762 52.037 -0.059 0.000 0.627 36 A CB -0.719 18.231 19.000 -0.083 0.000 0.818 36 A HN 0.370 nan 8.150 nan 0.000 0.445 37 E N -0.306 119.889 120.200 -0.007 0.000 2.204 37 E HA -0.171 4.178 4.350 -0.000 0.000 0.195 37 E C 1.177 177.802 176.600 0.042 0.000 0.990 37 E CA 1.130 57.561 56.400 0.051 0.000 0.821 37 E CB -0.142 29.621 29.700 0.105 0.000 0.750 37 E HN 0.630 nan 8.360 nan 0.000 0.477 38 D N 0.413 120.824 120.400 0.018 0.000 2.149 38 D HA -0.097 4.543 4.640 -0.000 0.000 0.206 38 D C 2.027 178.335 176.300 0.013 0.000 0.967 38 D CA 0.636 54.646 54.000 0.017 0.000 0.848 38 D CB -0.096 40.708 40.800 0.007 0.000 0.998 38 D HN 0.098 nan 8.370 nan 0.000 0.474 39 Q N 0.416 120.217 119.800 0.003 0.000 2.124 39 Q HA -0.034 4.306 4.340 -0.000 0.000 0.202 39 Q C 2.440 178.446 176.000 0.011 0.000 0.977 39 Q CA 0.705 56.509 55.803 0.002 0.000 0.850 39 Q CB -0.080 28.653 28.738 -0.009 0.000 0.901 39 Q HN 0.386 nan 8.270 nan 0.000 0.429 40 L N -1.276 119.959 121.223 0.020 0.000 2.513 40 L HA 0.199 4.539 4.340 -0.000 0.000 0.222 40 L C 1.094 177.988 176.870 0.040 0.000 1.096 40 L CA 0.389 55.248 54.840 0.031 0.000 0.857 40 L CB -0.103 41.980 42.059 0.041 0.000 1.026 40 L HN 0.286 nan 8.230 nan 0.000 0.469 41 G N 1.018 109.843 108.800 0.042 0.000 2.246 41 G HA2 -0.116 3.843 3.960 -0.000 0.000 0.273 41 G HA3 -0.116 3.843 3.960 -0.000 0.000 0.273 41 G C 0.063 174.999 174.900 0.060 0.000 1.055 41 G CA 0.333 45.460 45.100 0.045 0.000 0.851 41 G HN 0.625 nan 8.290 nan 0.000 0.500 42 A N -1.070 121.797 122.820 0.080 0.000 2.610 42 A HA 0.863 5.183 4.320 -0.000 0.000 0.291 42 A C 0.050 177.725 177.584 0.152 0.000 1.086 42 A CA -0.696 51.405 52.037 0.107 0.000 0.677 42 A CB 0.993 20.060 19.000 0.112 0.000 1.278 42 A HN 0.521 nan 8.150 nan 0.000 0.414 43 R N -0.077 120.542 120.500 0.199 0.000 2.539 43 R HA 0.518 4.858 4.340 -0.000 0.000 0.275 43 R C -0.979 175.555 176.300 0.391 0.000 1.077 43 R CA -0.268 56.007 56.100 0.293 0.000 1.097 43 R CB 0.992 31.460 30.300 0.280 0.000 1.018 43 R HN 0.390 nan 8.270 nan 0.000 0.483 44 V N 1.249 121.382 119.914 0.366 0.000 2.540 44 V HA 0.460 4.580 4.120 -0.000 0.000 0.302 44 V C 0.305 176.546 176.094 0.245 0.000 1.035 44 V CA -0.796 61.634 62.300 0.217 0.000 0.873 44 V CB 2.064 33.954 31.823 0.113 0.000 0.992 44 V HN 0.955 nan 8.190 nan 0.000 0.428 45 G N 2.730 111.417 108.800 -0.188 0.000 2.372 45 G HA2 0.597 4.557 3.960 -0.000 0.000 0.323 45 G HA3 0.597 4.557 3.960 -0.000 0.000 0.323 45 G C -1.738 173.211 174.900 0.082 0.000 1.152 45 G CA -0.320 44.715 45.100 -0.108 0.000 0.906 45 G HN 0.617 nan 8.290 nan 0.000 0.460 46 Y N 2.533 122.879 120.300 0.076 0.000 2.504 46 Y HA 0.694 5.244 4.550 -0.000 0.000 0.344 46 Y C -1.409 174.533 175.900 0.071 0.000 1.023 46 Y CA -1.605 56.524 58.100 0.047 0.000 1.020 46 Y CB 1.779 40.274 38.460 0.059 0.000 1.282 46 Y HN 0.388 nan 8.280 nan 0.000 0.454 47 I N 5.129 125.253 120.570 -0.744 0.000 2.644 47 I HA 0.278 4.448 4.170 -0.000 0.000 0.291 47 I C -1.243 174.429 176.117 -0.741 0.000 1.180 47 I CA -0.657 60.284 61.300 -0.598 0.000 1.040 47 I CB 2.184 40.048 38.000 -0.226 0.000 1.255 47 I HN 0.768 nan 8.210 nan 0.000 0.422 48 E N 6.284 126.153 120.200 -0.551 0.000 2.185 48 E HA 0.535 4.885 4.350 -0.000 0.000 0.261 48 E C -1.996 174.493 176.600 -0.185 0.000 0.879 48 E CA -0.606 55.605 56.400 -0.315 0.000 0.756 48 E CB 2.175 31.762 29.700 -0.189 0.000 1.152 48 E HN 0.455 nan 8.360 nan 0.000 0.416 49 L N 4.011 125.155 121.223 -0.133 0.000 2.346 49 L HA 0.408 4.748 4.340 -0.000 0.000 0.274 49 L C -0.843 175.978 176.870 -0.081 0.000 1.007 49 L CA -0.444 54.340 54.840 -0.093 0.000 0.818 49 L CB 1.908 43.928 42.059 -0.065 0.000 1.284 49 L HN 0.564 nan 8.230 nan 0.000 0.424 50 D N 2.228 122.581 120.400 -0.078 0.000 2.348 50 D HA 0.105 4.745 4.640 -0.000 0.000 0.253 50 D C 0.967 177.245 176.300 -0.037 0.000 1.161 50 D CA -0.169 53.788 54.000 -0.071 0.000 0.876 50 D CB 0.995 41.753 40.800 -0.070 0.000 1.160 50 D HN 0.556 nan 8.370 nan 0.000 0.459 51 L N 4.795 126.009 121.223 -0.015 0.000 2.083 51 L HA -0.094 4.246 4.340 -0.000 0.000 0.209 51 L C 1.664 178.526 176.870 -0.012 0.000 1.083 51 L CA 1.694 56.533 54.840 -0.002 0.000 0.752 51 L CB -0.848 41.222 42.059 0.018 0.000 0.899 51 L HN 0.676 nan 8.230 nan 0.000 0.433 52 N N -1.349 117.341 118.700 -0.017 0.000 2.109 52 N HA -0.184 4.556 4.740 -0.000 0.000 0.188 52 N C 1.816 177.313 175.510 -0.022 0.000 1.034 52 N CA 1.575 54.613 53.050 -0.020 0.000 0.846 52 N CB 0.042 38.517 38.487 -0.020 0.000 1.010 52 N HN 0.516 nan 8.380 nan 0.000 0.425 53 S N -0.996 114.688 115.700 -0.026 0.000 2.470 53 S HA 0.181 4.651 4.470 -0.000 0.000 0.225 53 S C 1.501 176.084 174.600 -0.029 0.000 1.006 53 S CA 0.933 59.116 58.200 -0.027 0.000 0.934 53 S CB 0.080 63.263 63.200 -0.030 0.000 0.778 53 S HN 0.578 nan 8.310 nan 0.000 0.517 54 G N 1.194 109.976 108.800 -0.030 0.000 2.148 54 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.254 54 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.254 54 G C -0.078 174.801 174.900 -0.036 0.000 0.981 54 G CA 0.347 45.428 45.100 -0.031 0.000 0.670 54 G HN 0.606 nan 8.290 nan 0.000 0.528 55 K N -0.055 120.321 120.400 -0.039 0.000 2.218 55 K HA 0.527 4.847 4.320 -0.000 0.000 0.276 55 K C 0.715 177.285 176.600 -0.049 0.000 1.022 55 K CA -0.640 55.623 56.287 -0.041 0.000 0.946 55 K CB 1.194 33.671 32.500 -0.038 0.000 1.000 55 K HN 0.242 nan 8.250 nan 0.000 0.468 56 I N 4.561 125.104 120.570 -0.045 0.000 2.452 56 I HA -0.077 4.093 4.170 -0.000 0.000 0.287 56 I C 1.277 177.363 176.117 -0.050 0.000 1.079 56 I CA 0.081 61.350 61.300 -0.052 0.000 1.387 56 I CB 0.422 38.399 38.000 -0.039 0.000 1.404 56 I HN 0.522 nan 8.210 nan 0.000 0.522 57 L N 5.032 126.214 121.223 -0.067 0.000 2.249 57 L HA 0.200 4.539 4.340 -0.000 0.000 0.207 57 L C 0.456 177.314 176.870 -0.020 0.000 1.090 57 L CA 0.779 55.584 54.840 -0.058 0.000 0.802 57 L CB -0.135 41.866 42.059 -0.096 0.000 0.947 57 L HN 0.597 nan 8.230 nan 0.000 0.453 58 E N -0.248 119.943 120.200 -0.015 0.000 2.390 58 E HA 0.451 4.801 4.350 -0.000 0.000 0.280 58 E C -1.305 175.317 176.600 0.037 0.000 0.992 58 E CA -0.171 56.270 56.400 0.068 0.000 0.790 58 E CB 2.503 32.323 29.700 0.200 0.000 1.248 58 E HN 0.021 nan 8.360 nan 0.000 0.447 59 S N 0.498 116.288 115.700 0.149 0.000 2.565 59 S HA 0.816 5.285 4.470 -0.000 0.000 0.269 59 S C -1.429 173.384 174.600 0.355 0.000 1.153 59 S CA -0.831 57.466 58.200 0.161 0.000 0.835 59 S CB 1.573 64.810 63.200 0.062 0.000 1.122 59 S HN 0.357 nan 8.310 nan 0.000 0.462 60 F N 1.777 121.823 119.950 0.160 0.000 2.630 60 F HA 0.565 5.092 4.527 -0.000 0.000 0.325 60 F C 0.159 176.053 175.800 0.156 0.000 1.184 60 F CA -0.413 57.680 58.000 0.156 0.000 1.011 60 F CB 1.621 40.730 39.000 0.181 0.000 1.268 60 F HN 0.922 nan 8.300 nan 0.000 0.480 61 R N 3.716 124.121 120.500 -0.157 0.000 3.333 61 R HA -0.157 4.183 4.340 -0.000 0.000 0.256 61 R C -2.151 174.234 176.300 0.141 0.000 1.010 61 R CA 0.644 56.742 56.100 -0.003 0.000 0.680 61 R CB -1.262 29.121 30.300 0.139 0.000 1.102 61 R HN 0.459 nan 8.270 nan 0.000 0.440 62 P HA -0.168 nan 4.420 nan 0.000 0.222 62 P C 0.136 177.494 177.300 0.097 0.000 1.147 62 P CA 1.329 64.486 63.100 0.093 0.000 0.790 62 P CB 0.258 31.986 31.700 0.047 0.000 0.780 63 E N -0.272 119.972 120.200 0.072 0.000 2.736 63 E HA 0.191 4.540 4.350 -0.000 0.000 0.208 63 E C -0.111 176.516 176.600 0.044 0.000 0.996 63 E CA -0.160 56.272 56.400 0.053 0.000 1.104 63 E CB 0.465 30.175 29.700 0.018 0.000 1.111 63 E HN 0.414 nan 8.360 nan 0.000 0.455 64 E N 1.179 121.435 120.200 0.093 0.000 2.202 64 E HA 0.352 4.701 4.350 -0.000 0.000 0.272 64 E C -0.291 176.280 176.600 -0.049 0.000 0.951 64 E CA -0.687 55.705 56.400 -0.015 0.000 0.813 64 E CB 1.746 31.422 29.700 -0.040 0.000 1.151 64 E HN -0.023 nan 8.360 nan 0.000 0.398 65 R N 1.848 122.214 120.500 -0.222 0.000 2.390 65 R HA 0.404 4.744 4.340 -0.000 0.000 0.291 65 R C -0.826 175.179 176.300 -0.492 0.000 1.070 65 R CA -0.002 55.972 56.100 -0.209 0.000 1.014 65 R CB 0.521 30.732 30.300 -0.148 0.000 1.007 65 R HN 0.319 nan 8.270 nan 0.000 0.466 66 F N 2.199 122.052 119.950 -0.162 0.000 2.588 66 F HA 0.360 4.887 4.527 -0.000 0.000 0.310 66 F C -2.106 173.520 175.800 -0.291 0.000 1.082 66 F CA -2.867 55.008 58.000 -0.209 0.000 0.929 66 F CB 1.977 40.810 39.000 -0.277 0.000 1.254 66 F HN 0.296 nan 8.300 nan 0.000 0.455 67 P HA 0.210 nan 4.420 nan 0.000 0.267 67 P C 0.483 177.744 177.300 -0.065 0.000 1.205 67 P CA 0.115 63.199 63.100 -0.026 0.000 0.765 67 P CB 0.625 32.346 31.700 0.035 0.000 0.828 68 M N 2.163 121.739 119.600 -0.040 0.000 2.200 68 M HA -0.087 4.393 4.480 -0.000 0.000 0.265 68 M C 0.928 177.375 176.300 0.246 0.000 1.066 68 M CA 1.436 56.787 55.300 0.085 0.000 1.127 68 M CB -0.434 32.259 32.600 0.155 0.000 1.379 68 M HN 0.452 nan 8.290 nan 0.000 0.420 69 M N -1.692 118.023 119.600 0.193 0.000 7.319 69 M HA -0.345 4.135 4.480 -0.000 0.000 0.104 69 M C 1.062 177.562 176.300 0.332 0.000 0.480 69 M CA 1.033 56.464 55.300 0.218 0.000 1.311 69 M CB -1.312 31.404 32.600 0.192 0.000 0.421 69 M HN 0.018 nan 8.290 nan 0.000 0.175 70 S N -0.113 115.729 115.700 0.236 0.000 2.500 70 S HA -0.103 4.367 4.470 -0.000 0.000 0.239 70 S C 1.567 176.208 174.600 0.068 0.000 0.989 70 S CA 1.609 59.901 58.200 0.153 0.000 0.951 70 S CB -0.753 62.484 63.200 0.062 0.000 0.759 70 S HN 0.788 nan 8.310 nan 0.000 0.523 71 T N 0.272 114.927 114.554 0.168 0.000 2.977 71 T HA -0.123 4.227 4.350 -0.000 0.000 0.271 71 T C 1.529 176.302 174.700 0.121 0.000 1.105 71 T CA 0.934 63.117 62.100 0.139 0.000 1.116 71 T CB -0.789 68.229 68.868 0.250 0.000 0.878 71 T HN 0.585 nan 8.240 nan 0.000 0.509 72 F N 1.907 121.905 119.950 0.080 0.000 2.365 72 F HA 0.283 4.810 4.527 -0.000 0.000 0.300 72 F C 1.883 177.698 175.800 0.025 0.000 1.090 72 F CA 0.206 58.238 58.000 0.053 0.000 1.408 72 F CB -0.474 38.540 39.000 0.023 0.000 1.060 72 F HN 0.023 nan 8.300 nan 0.000 0.534 73 K N 0.767 120.559 120.400 -1.013 0.000 2.281 73 K HA -0.078 4.242 4.320 -0.000 0.000 0.203 73 K C 1.990 178.372 176.600 -0.364 0.000 1.046 73 K CA 1.204 56.959 56.287 -0.886 0.000 0.938 73 K CB -0.296 31.800 32.500 -0.674 0.000 0.737 73 K HN 0.310 nan 8.250 nan 0.000 0.458 74 V N 1.443 121.251 119.914 -0.177 0.000 2.379 74 V HA -0.176 3.943 4.120 -0.000 0.000 0.245 74 V C 2.031 178.134 176.094 0.015 0.000 1.044 74 V CA 1.380 63.660 62.300 -0.034 0.000 1.036 74 V CB -0.299 31.543 31.823 0.032 0.000 0.664 74 V HN 0.278 nan 8.190 nan 0.000 0.453 75 L N -0.667 120.581 121.223 0.041 0.000 2.093 75 L HA -0.146 4.194 4.340 -0.000 0.000 0.208 75 L C 2.457 179.358 176.870 0.051 0.000 1.085 75 L CA 1.041 55.954 54.840 0.122 0.000 0.755 75 L CB -0.648 41.529 42.059 0.198 0.000 0.904 75 L HN 0.350 nan 8.230 nan 0.000 0.435 76 L N 0.006 121.215 121.223 -0.023 0.000 1.989 76 L HA -0.216 4.124 4.340 -0.000 0.000 0.211 76 L C 2.449 179.248 176.870 -0.120 0.000 1.071 76 L CA 1.921 56.717 54.840 -0.074 0.000 0.749 76 L CB -0.700 41.263 42.059 -0.160 0.000 0.890 76 L HN 0.219 nan 8.230 nan 0.000 0.431 77 c N 0.305 118.841 118.600 -0.107 0.000 2.456 77 c HA 0.069 4.639 4.570 -0.000 0.000 0.279 77 c C 2.692 176.805 174.090 0.038 0.000 1.427 77 c CA 0.355 56.657 56.329 -0.044 0.000 1.778 77 c CB -1.940 40.535 42.510 -0.058 0.000 1.842 77 c HN 0.787 nan 8.230 nan 0.000 0.531 78 G N 0.498 109.309 108.800 0.019 0.000 2.394 78 G HA2 0.015 3.975 3.960 -0.000 0.000 0.215 78 G HA3 0.015 3.975 3.960 -0.000 0.000 0.215 78 G C 1.858 176.672 174.900 -0.143 0.000 1.165 78 G CA 0.877 46.008 45.100 0.051 0.000 0.784 78 G HN 0.567 nan 8.290 nan 0.000 0.535 79 A N 0.124 122.669 122.820 -0.459 0.000 1.969 79 A HA 0.141 4.460 4.320 -0.000 0.000 0.218 79 A C 2.564 179.890 177.584 -0.429 0.000 1.169 79 A CA 1.628 53.067 52.037 -0.997 0.000 0.635 79 A CB -0.456 17.939 19.000 -1.008 0.000 0.810 79 A HN 0.231 nan 8.150 nan 0.000 0.445 80 V N 0.088 119.874 119.914 -0.213 0.000 2.307 80 V HA -0.234 3.886 4.120 -0.000 0.000 0.245 80 V C 2.531 178.610 176.094 -0.026 0.000 1.045 80 V CA 1.892 64.138 62.300 -0.091 0.000 1.024 80 V CB -0.730 31.067 31.823 -0.043 0.000 0.651 80 V HN 0.578 nan 8.190 nan 0.000 0.449 81 L N -0.085 121.150 121.223 0.019 0.000 2.131 81 L HA -0.166 4.174 4.340 -0.000 0.000 0.210 81 L C 2.692 179.583 176.870 0.034 0.000 1.092 81 L CA 1.714 56.587 54.840 0.055 0.000 0.759 81 L CB -0.637 41.473 42.059 0.085 0.000 0.903 81 L HN 0.384 nan 8.230 nan 0.000 0.435 82 S N -0.036 115.671 115.700 0.012 0.000 2.368 82 S HA -0.153 4.316 4.470 -0.000 0.000 0.225 82 S C 2.156 176.784 174.600 0.047 0.000 1.030 82 S CA 1.104 59.344 58.200 0.067 0.000 0.999 82 S CB -0.048 63.237 63.200 0.142 0.000 0.844 82 S HN 0.351 nan 8.310 nan 0.000 0.459 83 R N 0.245 120.746 120.500 0.001 0.000 2.115 83 R HA 0.088 4.428 4.340 -0.000 0.000 0.230 83 R C 2.267 178.581 176.300 0.023 0.000 1.111 83 R CA 1.375 57.483 56.100 0.013 0.000 0.976 83 R CB -0.486 29.808 30.300 -0.010 0.000 0.870 83 R HN 0.478 nan 8.270 nan 0.000 0.445 84 I N 1.125 121.709 120.570 0.023 0.000 2.315 84 I HA -0.244 3.926 4.170 -0.000 0.000 0.248 84 I C 1.571 177.705 176.117 0.029 0.000 1.117 84 I CA 1.201 62.518 61.300 0.029 0.000 1.404 84 I CB -0.289 37.733 38.000 0.037 0.000 1.071 84 I HN 0.051 nan 8.210 nan 0.000 0.419 85 D N 1.264 121.684 120.400 0.033 0.000 2.117 85 D HA -0.130 4.510 4.640 -0.000 0.000 0.197 85 D C 2.047 178.368 176.300 0.034 0.000 0.987 85 D CA 1.492 55.512 54.000 0.033 0.000 0.829 85 D CB -0.110 40.716 40.800 0.044 0.000 0.961 85 D HN 0.315 nan 8.370 nan 0.000 0.460 86 A N -0.229 122.615 122.820 0.040 0.000 2.252 86 A HA 0.358 4.678 4.320 -0.000 0.000 0.207 86 A C 1.637 179.239 177.584 0.031 0.000 1.194 86 A CA 0.981 53.041 52.037 0.038 0.000 0.809 86 A CB -0.576 18.452 19.000 0.048 0.000 0.814 86 A HN 0.250 nan 8.150 nan 0.000 0.482 87 G N -0.658 108.158 108.800 0.027 0.000 2.249 87 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.273 87 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.273 87 G C 0.414 175.328 174.900 0.024 0.000 1.036 87 G CA 0.698 45.812 45.100 0.024 0.000 0.824 87 G HN 0.691 nan 8.290 nan 0.000 0.504 88 Q N -1.183 118.633 119.800 0.026 0.000 2.247 88 Q HA 0.386 4.726 4.340 -0.000 0.000 0.211 88 Q C 0.570 176.584 176.000 0.023 0.000 0.861 88 Q CA 0.561 56.379 55.803 0.025 0.000 0.949 88 Q CB 1.042 29.796 28.738 0.027 0.000 1.115 88 Q HN 0.536 nan 8.270 nan 0.000 0.507 89 E N 0.624 120.838 120.200 0.023 0.000 2.392 89 E HA 0.273 4.623 4.350 -0.000 0.000 0.279 89 E C -1.794 174.822 176.600 0.026 0.000 0.964 89 E CA -0.481 55.932 56.400 0.023 0.000 0.777 89 E CB 1.458 31.169 29.700 0.018 0.000 1.249 89 E HN -0.133 nan 8.360 nan 0.000 0.449 90 Q N 2.504 122.321 119.800 0.027 0.000 2.353 90 Q HA 0.447 4.787 4.340 -0.000 0.000 0.268 90 Q C 0.387 176.409 176.000 0.037 0.000 1.045 90 Q CA -0.408 55.413 55.803 0.030 0.000 0.811 90 Q CB 1.911 30.664 28.738 0.026 0.000 1.305 90 Q HN 0.658 nan 8.270 nan 0.000 0.447 91 L N 0.626 121.877 121.223 0.048 0.000 2.079 91 L HA -0.125 4.215 4.340 -0.000 0.000 0.210 91 L C 1.557 178.457 176.870 0.050 0.000 1.081 91 L CA 1.682 56.564 54.840 0.069 0.000 0.752 91 L CB -0.095 42.014 42.059 0.082 0.000 0.896 91 L HN 0.941 nan 8.230 nan 0.000 0.433 92 G N -0.933 107.888 108.800 0.034 0.000 3.088 92 G HA2 -0.046 3.914 3.960 -0.000 0.000 0.212 92 G HA3 -0.046 3.914 3.960 -0.000 0.000 0.212 92 G C 0.733 175.640 174.900 0.012 0.000 1.173 92 G CA -0.465 44.648 45.100 0.022 0.000 0.779 92 G HN 0.131 nan 8.290 nan 0.000 0.540 93 R N 0.991 121.499 120.500 0.014 0.000 2.449 93 R HA 0.171 4.510 4.340 -0.000 0.000 0.296 93 R C -0.054 176.238 176.300 -0.013 0.000 1.047 93 R CA -0.479 55.626 56.100 0.009 0.000 1.018 93 R CB 0.316 30.626 30.300 0.017 0.000 0.962 93 R HN 0.149 nan 8.270 nan 0.000 0.428 94 R N 5.288 125.769 120.500 -0.032 0.000 2.308 94 R HA 0.248 4.588 4.340 -0.000 0.000 0.305 94 R C -0.533 175.687 176.300 -0.134 0.000 1.053 94 R CA -0.355 55.678 56.100 -0.112 0.000 0.957 94 R CB 0.649 30.843 30.300 -0.177 0.000 1.022 94 R HN 0.588 nan 8.270 nan 0.000 0.461 95 I N 4.865 125.362 120.570 -0.121 0.000 2.339 95 I HA 0.196 4.366 4.170 -0.000 0.000 0.290 95 I C -0.144 175.946 176.117 -0.045 0.000 0.994 95 I CA -0.708 60.583 61.300 -0.016 0.000 1.191 95 I CB 1.303 39.344 38.000 0.069 0.000 1.343 95 I HN 0.508 nan 8.210 nan 0.000 0.458 96 H N 7.218 126.348 119.070 0.100 0.000 2.724 96 H HA 0.233 4.789 4.556 -0.000 0.000 0.278 96 H C -0.665 174.685 175.328 0.038 0.000 1.159 96 H CA -0.266 55.784 56.048 0.004 0.000 1.254 96 H CB 0.312 30.060 29.762 -0.024 0.000 1.412 96 H HN 0.459 nan 8.280 nan 0.000 0.488 97 Y N 0.773 121.131 120.300 0.096 0.000 2.496 97 Y HA 0.604 5.154 4.550 -0.001 0.000 0.325 97 Y C 0.468 176.405 175.900 0.061 0.000 1.271 97 Y CA -1.230 56.908 58.100 0.063 0.000 1.368 97 Y CB 0.625 39.108 38.460 0.037 0.000 1.415 97 Y HN 0.375 nan 8.280 nan 0.000 0.527 98 S N -1.502 114.303 115.700 0.175 0.000 2.806 98 S HA 0.245 4.715 4.470 -0.000 0.000 0.306 98 S C 0.441 175.116 174.600 0.125 0.000 1.167 98 S CA -0.907 57.335 58.200 0.070 0.000 0.847 98 S CB 1.440 64.662 63.200 0.036 0.000 1.216 98 S HN 0.657 nan 8.310 nan 0.000 0.532 99 Q N 0.972 120.812 119.800 0.066 0.000 2.133 99 Q HA -0.202 4.137 4.340 -0.000 0.000 0.208 99 Q C 1.729 177.764 176.000 0.058 0.000 0.991 99 Q CA 2.276 58.116 55.803 0.062 0.000 0.867 99 Q CB -0.998 27.759 28.738 0.031 0.000 0.911 99 Q HN 0.819 nan 8.270 nan 0.000 0.417 100 N N 0.938 119.663 118.700 0.043 0.000 2.272 100 N HA -0.139 4.601 4.740 -0.000 0.000 0.185 100 N C 0.848 176.369 175.510 0.018 0.000 1.014 100 N CA 1.197 54.259 53.050 0.020 0.000 0.870 100 N CB 0.028 38.517 38.487 0.005 0.000 0.975 100 N HN 0.172 nan 8.380 nan 0.000 0.433 101 D N -0.377 120.056 120.400 0.056 0.000 2.347 101 D HA -0.002 4.637 4.640 -0.000 0.000 0.213 101 D C 0.114 176.432 176.300 0.030 0.000 0.985 101 D CA 0.146 54.169 54.000 0.039 0.000 0.879 101 D CB 0.261 41.114 40.800 0.089 0.000 0.919 101 D HN 0.322 nan 8.370 nan 0.000 0.526 102 L N 1.763 123.023 121.223 0.061 0.000 2.410 102 L HA 0.100 4.440 4.340 -0.000 0.000 0.273 102 L C 0.431 177.316 176.870 0.026 0.000 1.152 102 L CA -0.279 54.591 54.840 0.049 0.000 0.855 102 L CB 0.988 43.093 42.059 0.076 0.000 1.129 102 L HN -0.157 nan 8.230 nan 0.000 0.463 103 V N 1.027 120.954 119.914 0.022 0.000 3.126 103 V HA 0.860 4.980 4.120 -0.000 0.000 0.314 103 V C 0.267 176.378 176.094 0.027 0.000 1.138 103 V CA -1.044 61.271 62.300 0.025 0.000 1.034 103 V CB 1.582 33.425 31.823 0.034 0.000 1.075 103 V HN 0.805 nan 8.190 nan 0.000 0.442 104 A N 1.222 124.059 122.820 0.029 0.000 2.492 104 A HA 0.597 4.917 4.320 -0.000 0.000 0.236 104 A C 1.231 178.833 177.584 0.029 0.000 1.078 104 A CA 0.452 52.506 52.037 0.028 0.000 0.773 104 A CB -0.721 18.296 19.000 0.028 0.000 1.023 104 A HN 2.887 nan 8.150 nan 0.000 0.504 105 A N 1.016 123.851 122.820 0.025 0.000 2.578 105 A HA 0.015 4.335 4.320 -0.000 0.000 0.298 105 A C 0.441 178.036 177.584 0.018 0.000 1.472 105 A CA 0.880 52.930 52.037 0.023 0.000 0.734 105 A CB -2.144 16.872 19.000 0.027 0.000 1.091 105 A HN 1.731 nan 8.150 nan 0.000 0.426 106 S N 0.860 116.571 115.700 0.018 0.000 2.128 106 S HA 0.429 4.899 4.470 -0.000 0.000 0.157 106 S C -1.071 173.543 174.600 0.024 0.000 1.650 106 S CA -0.171 58.036 58.200 0.012 0.000 1.269 106 S CB 1.200 64.405 63.200 0.008 0.000 1.227 106 S HN 0.598 nan 8.310 nan 0.000 0.405 107 P HA -0.076 nan 4.420 nan 0.000 0.217 107 P C 1.308 178.635 177.300 0.044 0.000 1.150 107 P CA 0.917 64.033 63.100 0.026 0.000 0.832 107 P CB 0.117 31.828 31.700 0.018 0.000 0.787 108 V N 0.904 120.851 119.914 0.054 0.000 2.302 108 V HA -0.149 3.971 4.120 -0.000 0.000 0.243 108 V C 2.932 179.141 176.094 0.192 0.000 1.036 108 V CA 2.612 64.981 62.300 0.116 0.000 1.020 108 V CB -2.142 29.732 31.823 0.084 0.000 0.657 108 V HN 0.248 nan 8.190 nan 0.000 0.453 109 T N -1.714 112.910 114.554 0.117 0.000 2.833 109 T HA -0.221 4.129 4.350 -0.000 0.000 0.269 109 T C 1.787 176.651 174.700 0.274 0.000 1.054 109 T CA 1.472 63.673 62.100 0.167 0.000 1.135 109 T CB -0.312 68.495 68.868 -0.102 0.000 0.869 109 T HN 0.449 nan 8.240 nan 0.000 0.466 110 E N 1.654 121.946 120.200 0.154 0.000 2.077 110 E HA -0.177 4.173 4.350 -0.000 0.000 0.193 110 E C 2.251 178.906 176.600 0.092 0.000 0.989 110 E CA 1.050 57.526 56.400 0.127 0.000 0.800 110 E CB -0.275 29.466 29.700 0.069 0.000 0.746 110 E HN 0.469 nan 8.360 nan 0.000 0.452 111 K N 0.212 120.643 120.400 0.052 0.000 2.097 111 K HA -0.151 4.169 4.320 -0.000 0.000 0.205 111 K C 0.991 177.503 176.600 -0.148 0.000 1.050 111 K CA 1.162 57.406 56.287 -0.071 0.000 0.938 111 K CB -0.240 32.173 32.500 -0.144 0.000 0.718 111 K HN 0.243 nan 8.250 nan 0.000 0.442 112 H N 0.158 119.282 119.070 0.090 0.000 2.538 112 H HA 0.060 4.616 4.556 -0.000 0.000 0.286 112 H C 1.075 176.407 175.328 0.006 0.000 1.035 112 H CA -0.238 55.852 56.048 0.070 0.000 1.169 112 H CB 0.457 30.282 29.762 0.105 0.000 1.417 112 H HN 0.050 nan 8.280 nan 0.000 0.567 113 L N 0.971 122.236 121.223 0.069 0.000 2.081 113 L HA -0.211 4.129 4.340 -0.000 0.000 0.212 113 L C 2.361 179.120 176.870 -0.184 0.000 1.080 113 L CA 2.156 56.922 54.840 -0.124 0.000 0.754 113 L CB -0.722 41.336 42.059 -0.002 0.000 0.893 113 L HN 0.446 nan 8.230 nan 0.000 0.433 114 T N -3.238 111.273 114.554 -0.071 0.000 2.812 114 T HA -0.127 4.222 4.350 -0.000 0.000 0.264 114 T C 1.408 176.100 174.700 -0.014 0.000 1.042 114 T CA 1.075 63.148 62.100 -0.046 0.000 1.140 114 T CB -0.539 68.316 68.868 -0.021 0.000 0.870 114 T HN 0.613 nan 8.240 nan 0.000 0.445 115 D N 0.788 121.201 120.400 0.021 0.000 2.407 115 D HA 0.322 4.962 4.640 -0.000 0.000 0.208 115 D C 1.260 177.584 176.300 0.040 0.000 1.083 115 D CA 0.443 54.490 54.000 0.079 0.000 0.844 115 D CB -0.200 40.659 40.800 0.098 0.000 0.967 115 D HN 0.713 nan 8.370 nan 0.000 0.506 116 G N 0.504 109.261 108.800 -0.073 0.000 2.760 116 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.246 116 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.246 116 G C -0.792 174.107 174.900 -0.001 0.000 1.359 116 G CA -0.159 44.845 45.100 -0.160 0.000 0.861 116 G HN 0.233 nan 8.290 nan 0.000 0.541 117 M N 0.231 119.859 119.600 0.047 0.000 2.531 117 M HA 0.516 4.996 4.480 -0.000 0.000 0.286 117 M C 0.537 176.800 176.300 -0.061 0.000 1.232 117 M CA -0.368 54.909 55.300 -0.039 0.000 0.877 117 M CB 2.695 35.286 32.600 -0.015 0.000 1.726 117 M HN 1.131 nan 8.290 nan 0.000 0.463 118 T N -1.428 113.079 114.554 -0.079 0.000 2.874 118 T HA 0.358 4.708 4.350 -0.000 0.000 0.281 118 T C 1.054 175.727 174.700 -0.045 0.000 0.994 118 T CA -0.897 61.172 62.100 -0.051 0.000 1.015 118 T CB 1.009 69.860 68.868 -0.029 0.000 1.028 118 T HN 0.403 nan 8.240 nan 0.000 0.523 119 V N 1.328 121.228 119.914 -0.023 0.000 2.324 119 V HA -0.191 3.929 4.120 -0.000 0.000 0.250 119 V C 2.988 179.064 176.094 -0.030 0.000 1.060 119 V CA 2.358 64.642 62.300 -0.027 0.000 1.042 119 V CB -1.073 30.754 31.823 0.006 0.000 0.650 119 V HN 0.962 nan 8.190 nan 0.000 0.450 120 R N 0.279 120.805 120.500 0.043 0.000 2.080 120 R HA -0.220 4.120 4.340 -0.000 0.000 0.236 120 R C 2.292 178.599 176.300 0.011 0.000 1.137 120 R CA 2.230 58.416 56.100 0.145 0.000 0.943 120 R CB -0.298 30.113 30.300 0.186 0.000 0.846 120 R HN 0.639 nan 8.270 nan 0.000 0.431 121 E N 0.442 120.620 120.200 -0.037 0.000 2.153 121 E HA -0.193 4.157 4.350 -0.000 0.000 0.194 121 E C 2.137 178.627 176.600 -0.183 0.000 0.988 121 E CA 1.318 57.658 56.400 -0.100 0.000 0.811 121 E CB -0.096 29.526 29.700 -0.130 0.000 0.746 121 E HN 0.394 nan 8.360 nan 0.000 0.466 122 L N 0.191 121.300 121.223 -0.191 0.000 2.056 122 L HA -0.191 4.149 4.340 -0.000 0.000 0.207 122 L C 2.581 179.239 176.870 -0.352 0.000 1.078 122 L CA 0.696 55.400 54.840 -0.227 0.000 0.749 122 L CB -0.338 41.613 42.059 -0.180 0.000 0.901 122 L HN 0.287 nan 8.230 nan 0.000 0.433 123 c N -1.257 117.034 118.600 -0.516 0.000 2.440 123 c HA -0.159 4.411 4.570 -0.000 0.000 0.278 123 c C 3.365 176.808 174.090 -1.078 0.000 1.295 123 c CA 1.342 57.137 56.329 -0.890 0.000 1.738 123 c CB -0.525 41.123 42.510 -1.438 0.000 1.987 123 c HN 0.579 nan 8.230 nan 0.000 0.492 124 S N 0.489 115.602 115.700 -0.979 0.000 2.368 124 S HA -0.116 4.353 4.470 -0.000 0.000 0.225 124 S C 2.022 176.417 174.600 -0.342 0.000 1.030 124 S CA 1.685 59.490 58.200 -0.658 0.000 0.999 124 S CB -0.280 62.792 63.200 -0.214 0.000 0.844 124 S HN 0.611 nan 8.310 nan 0.000 0.459 125 A N 1.413 124.070 122.820 -0.271 0.000 1.873 125 A HA 0.238 4.558 4.320 -0.000 0.000 0.215 125 A C 2.500 179.975 177.584 -0.181 0.000 1.186 125 A CA 1.840 53.776 52.037 -0.169 0.000 0.616 125 A CB -1.469 17.453 19.000 -0.130 0.000 0.823 125 A HN 0.772 nan 8.150 nan 0.000 0.442 126 A N -0.307 122.367 122.820 -0.243 0.000 1.902 126 A HA -0.069 4.251 4.320 -0.000 0.000 0.217 126 A C 2.142 179.591 177.584 -0.226 0.000 1.181 126 A CA 1.659 53.557 52.037 -0.232 0.000 0.623 126 A CB -0.517 18.313 19.000 -0.282 0.000 0.818 126 A HN 0.507 nan 8.150 nan 0.000 0.443 127 I N -0.541 119.869 120.570 -0.267 0.000 2.339 127 I HA -0.132 4.038 4.170 -0.000 0.000 0.245 127 I C 2.725 178.782 176.117 -0.099 0.000 1.096 127 I CA 1.658 62.851 61.300 -0.177 0.000 1.408 127 I CB -0.390 37.518 38.000 -0.153 0.000 1.092 127 I HN 0.506 nan 8.210 nan 0.000 0.423 128 T N -1.804 112.692 114.554 -0.097 0.000 3.067 128 T HA 0.044 4.394 4.350 -0.000 0.000 0.261 128 T C 1.457 176.133 174.700 -0.041 0.000 1.110 128 T CA 0.659 62.735 62.100 -0.040 0.000 1.113 128 T CB 0.220 69.082 68.868 -0.010 0.000 0.917 128 T HN 0.088 nan 8.240 nan 0.000 0.499 129 M N 0.050 119.614 119.600 -0.060 0.000 2.289 129 M HA 0.401 4.881 4.480 -0.000 0.000 0.335 129 M C 0.780 177.055 176.300 -0.041 0.000 0.961 129 M CA 0.010 55.286 55.300 -0.041 0.000 1.018 129 M CB 0.143 32.722 32.600 -0.034 0.000 1.678 129 M HN 0.258 nan 8.290 nan 0.000 0.589 130 S N 2.417 118.079 115.700 -0.062 0.000 3.587 130 S HA -0.129 4.341 4.470 -0.000 0.000 0.337 130 S C 0.177 174.754 174.600 -0.037 0.000 1.119 130 S CA 0.626 58.796 58.200 -0.051 0.000 0.976 130 S CB -1.317 61.871 63.200 -0.018 0.000 0.922 130 S HN 0.636 nan 8.310 nan 0.000 0.503 131 D N 0.828 121.195 120.400 -0.056 0.000 2.382 131 D HA 0.098 4.738 4.640 -0.000 0.000 0.259 131 D C 1.191 177.470 176.300 -0.036 0.000 1.224 131 D CA 0.253 54.227 54.000 -0.043 0.000 0.894 131 D CB 0.065 40.828 40.800 -0.062 0.000 1.127 131 D HN 0.565 nan 8.370 nan 0.000 0.487 132 N N 1.726 120.426 118.700 0.000 0.000 2.142 132 N HA -0.130 4.610 4.740 -0.000 0.000 0.186 132 N C 1.421 176.947 175.510 0.027 0.000 1.023 132 N CA 1.057 54.129 53.050 0.037 0.000 0.852 132 N CB 0.268 38.790 38.487 0.058 0.000 0.998 132 N HN 0.376 nan 8.380 nan 0.000 0.424 133 T N 0.553 115.097 114.554 -0.017 0.000 2.821 133 T HA -0.058 4.292 4.350 -0.000 0.000 0.267 133 T C 2.022 176.650 174.700 -0.120 0.000 1.046 133 T CA 1.031 63.093 62.100 -0.063 0.000 1.139 133 T CB -0.229 68.573 68.868 -0.110 0.000 0.871 133 T HN 0.303 nan 8.240 nan 0.000 0.454 134 A N 1.512 124.250 122.820 -0.137 0.000 1.902 134 A HA 0.112 4.431 4.320 -0.000 0.000 0.217 134 A C 2.636 180.155 177.584 -0.110 0.000 1.181 134 A CA 1.858 53.794 52.037 -0.167 0.000 0.623 134 A CB -1.085 17.816 19.000 -0.165 0.000 0.818 134 A HN 0.505 nan 8.150 nan 0.000 0.443 135 A N 0.099 122.884 122.820 -0.059 0.000 1.902 135 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 135 A C 1.939 179.590 177.584 0.111 0.000 1.181 135 A CA 1.847 53.880 52.037 -0.006 0.000 0.623 135 A CB -0.610 18.418 19.000 0.046 0.000 0.818 135 A HN 0.530 nan 8.150 nan 0.000 0.443 136 N N 0.140 118.937 118.700 0.161 0.000 2.142 136 N HA -0.066 4.674 4.740 -0.000 0.000 0.186 136 N C 1.629 177.297 175.510 0.263 0.000 1.023 136 N CA 1.219 54.462 53.050 0.321 0.000 0.852 136 N CB -0.487 38.176 38.487 0.294 0.000 0.998 136 N HN 0.507 nan 8.380 nan 0.000 0.424 137 L N 0.362 121.631 121.223 0.076 0.000 2.083 137 L HA -0.100 4.240 4.340 -0.000 0.000 0.209 137 L C 2.128 179.025 176.870 0.046 0.000 1.083 137 L CA 0.762 55.619 54.840 0.029 0.000 0.752 137 L CB -0.377 41.612 42.059 -0.115 0.000 0.899 137 L HN 0.137 nan 8.230 nan 0.000 0.433 138 L N -0.748 120.478 121.223 0.006 0.000 2.056 138 L HA -0.222 4.118 4.340 -0.000 0.000 0.207 138 L C 2.516 179.393 176.870 0.012 0.000 1.078 138 L CA 1.040 55.868 54.840 -0.021 0.000 0.749 138 L CB -0.387 41.621 42.059 -0.085 0.000 0.901 138 L HN 0.234 nan 8.230 nan 0.000 0.433 139 L N -0.668 120.582 121.223 0.045 0.000 2.042 139 L HA -0.255 4.085 4.340 -0.000 0.000 0.210 139 L C 2.632 179.533 176.870 0.051 0.000 1.076 139 L CA 1.670 56.485 54.840 -0.042 0.000 0.749 139 L CB -0.714 41.185 42.059 -0.267 0.000 0.893 139 L HN 0.285 nan 8.230 nan 0.000 0.432 140 T N -1.410 113.302 114.554 0.264 0.000 2.759 140 T HA -0.205 4.144 4.350 -0.000 0.000 0.269 140 T C 1.862 176.644 174.700 0.137 0.000 1.042 140 T CA 1.912 64.186 62.100 0.290 0.000 1.140 140 T CB -0.423 68.596 68.868 0.252 0.000 0.864 140 T HN 0.601 nan 8.240 nan 0.000 0.455 141 T N 1.370 115.972 114.554 0.080 0.000 2.929 141 T HA -0.031 4.319 4.350 -0.000 0.000 0.271 141 T C 1.852 176.565 174.700 0.022 0.000 1.085 141 T CA 1.079 63.204 62.100 0.042 0.000 1.125 141 T CB -0.761 68.117 68.868 0.017 0.000 0.874 141 T HN 0.696 nan 8.240 nan 0.000 0.494 142 I N -2.873 117.700 120.570 0.004 0.000 3.956 142 I HA 0.643 4.813 4.170 -0.000 0.000 0.333 142 I C 1.554 177.670 176.117 -0.001 0.000 1.302 142 I CA 0.057 61.343 61.300 -0.023 0.000 1.122 142 I CB -0.173 37.779 38.000 -0.080 0.000 1.013 142 I HN 0.351 nan 8.210 nan 0.000 0.405 143 G N 0.816 109.637 108.800 0.035 0.000 2.179 143 G HA2 0.082 4.041 3.960 -0.000 0.000 0.220 143 G HA3 0.082 4.041 3.960 -0.000 0.000 0.220 143 G C 0.656 175.586 174.900 0.051 0.000 0.990 143 G CA -0.285 44.849 45.100 0.056 0.000 0.646 143 G HN 1.550 nan 8.290 nan 0.000 0.517 144 G N -1.131 107.644 108.800 -0.041 0.000 2.661 144 G HA2 0.235 4.195 3.960 -0.000 0.000 0.685 144 G HA3 0.235 4.195 3.960 -0.000 0.000 0.685 144 G C -1.042 173.647 174.900 -0.352 0.000 1.298 144 G CA 0.161 45.099 45.100 -0.270 0.000 0.855 144 G HN 0.506 nan 8.290 nan 0.000 0.560 145 P HA -0.138 nan 4.420 nan 0.000 0.216 145 P C 2.000 179.192 177.300 -0.180 0.000 1.154 145 P CA 2.463 65.322 63.100 -0.402 0.000 0.865 145 P CB -0.082 31.329 31.700 -0.482 0.000 0.789 146 K N -0.032 120.299 120.400 -0.115 0.000 2.063 146 K HA -0.166 4.153 4.320 -0.000 0.000 0.208 146 K C 1.774 178.365 176.600 -0.016 0.000 1.048 146 K CA 1.471 57.731 56.287 -0.045 0.000 0.928 146 K CB -0.814 31.677 32.500 -0.014 0.000 0.713 146 K HN 0.150 nan 8.250 nan 0.000 0.442 147 E N 0.816 121.006 120.200 -0.016 0.000 2.152 147 E HA -0.122 4.228 4.350 -0.000 0.000 0.192 147 E C 2.066 178.703 176.600 0.062 0.000 0.983 147 E CA 0.655 57.070 56.400 0.025 0.000 0.818 147 E CB -0.113 29.598 29.700 0.017 0.000 0.758 147 E HN 0.241 nan 8.360 nan 0.000 0.467 148 L N 1.317 122.550 121.223 0.017 0.000 2.056 148 L HA -0.101 4.238 4.340 -0.000 0.000 0.207 148 L C 2.179 179.148 176.870 0.166 0.000 1.078 148 L CA 1.877 56.763 54.840 0.078 0.000 0.749 148 L CB -0.799 41.270 42.059 0.018 0.000 0.901 148 L HN -0.042 nan 8.230 nan 0.000 0.433 149 T N -0.035 114.568 114.554 0.082 0.000 2.788 149 T HA -0.118 4.232 4.350 -0.000 0.000 0.268 149 T C 1.906 176.683 174.700 0.128 0.000 1.044 149 T CA 1.220 63.376 62.100 0.093 0.000 1.139 149 T CB -0.486 68.400 68.868 0.031 0.000 0.867 149 T HN 0.519 nan 8.240 nan 0.000 0.454 150 A N 1.127 124.012 122.820 0.108 0.000 1.898 150 A HA -0.006 4.314 4.320 -0.000 0.000 0.216 150 A C 1.986 179.670 177.584 0.167 0.000 1.181 150 A CA 1.235 53.332 52.037 0.100 0.000 0.620 150 A CB -0.946 18.093 19.000 0.066 0.000 0.819 150 A HN 0.491 nan 8.150 nan 0.000 0.442 151 F N 0.794 120.777 119.950 0.056 0.000 2.095 151 F HA -0.176 4.350 4.527 -0.000 0.000 0.298 151 F C 1.853 177.704 175.800 0.084 0.000 1.104 151 F CA 1.863 59.900 58.000 0.062 0.000 1.232 151 F CB -0.323 38.706 39.000 0.048 0.000 0.987 151 F HN 0.151 nan 8.300 nan 0.000 0.475 152 L N -0.627 120.645 121.223 0.081 0.000 2.027 152 L HA -0.253 4.087 4.340 -0.000 0.000 0.206 152 L C 2.741 179.609 176.870 -0.002 0.000 1.074 152 L CA 1.694 56.523 54.840 -0.018 0.000 0.745 152 L CB -1.299 40.837 42.059 0.128 0.000 0.898 152 L HN 0.262 nan 8.230 nan 0.000 0.433 153 H N 0.568 119.650 119.070 0.020 0.000 2.387 153 H HA -0.219 4.337 4.556 -0.000 0.000 0.299 153 H C 1.912 177.283 175.328 0.071 0.000 1.099 153 H CA 1.680 57.778 56.048 0.083 0.000 1.315 153 H CB -0.009 29.742 29.762 -0.018 0.000 1.380 153 H HN 0.365 nan 8.280 nan 0.000 0.513 154 N N 0.561 119.334 118.700 0.122 0.000 2.494 154 N HA -0.086 4.653 4.740 -0.000 0.000 0.182 154 N C 1.704 177.167 175.510 -0.078 0.000 1.076 154 N CA 0.755 53.834 53.050 0.049 0.000 0.908 154 N CB 0.043 38.541 38.487 0.019 0.000 0.967 154 N HN 0.537 nan 8.380 nan 0.000 0.449 155 M N -3.426 116.066 119.600 -0.181 0.000 2.371 155 M HA 0.406 4.886 4.480 -0.000 0.000 0.246 155 M C 0.920 177.127 176.300 -0.154 0.000 1.103 155 M CA 0.631 55.801 55.300 -0.217 0.000 1.010 155 M CB 0.851 33.230 32.600 -0.368 0.000 1.457 155 M HN -0.081 nan 8.290 nan 0.000 0.486 156 G N 0.087 108.800 108.800 -0.144 0.000 2.201 156 G HA2 -0.213 3.746 3.960 -0.000 0.000 0.212 156 G HA3 -0.213 3.746 3.960 -0.000 0.000 0.212 156 G C -0.518 174.174 174.900 -0.346 0.000 0.994 156 G CA 0.048 44.991 45.100 -0.261 0.000 0.644 156 G HN 0.542 nan 8.290 nan 0.000 0.508 157 D N 0.637 120.937 120.400 -0.167 0.000 2.456 157 D HA 0.394 5.034 4.640 -0.000 0.000 0.219 157 D C 0.878 177.187 176.300 0.014 0.000 1.126 157 D CA -0.359 53.582 54.000 -0.098 0.000 0.890 157 D CB -0.257 40.527 40.800 -0.026 0.000 1.025 157 D HN 0.575 nan 8.370 nan 0.000 0.511 158 H N 1.605 120.566 119.070 -0.181 0.000 2.519 158 H HA 0.140 4.695 4.556 -0.000 0.000 0.289 158 H C 1.153 176.469 175.328 -0.019 0.000 1.040 158 H CA -0.349 55.599 56.048 -0.167 0.000 1.165 158 H CB 1.222 30.849 29.762 -0.226 0.000 1.462 158 H HN 0.190 nan 8.280 nan 0.000 0.555 159 V N -0.503 119.467 119.914 0.094 0.000 2.996 159 V HA -0.034 4.086 4.120 -0.000 0.000 0.235 159 V C 1.024 177.151 176.094 0.055 0.000 1.205 159 V CA 0.493 62.832 62.300 0.065 0.000 1.225 159 V CB 0.781 32.627 31.823 0.038 0.000 0.995 159 V HN 0.192 nan 8.190 nan 0.000 0.484 160 T N 4.512 119.101 114.554 0.058 0.000 2.902 160 T HA 0.362 4.711 4.350 -0.000 0.000 0.301 160 T C -0.052 174.682 174.700 0.055 0.000 1.012 160 T CA 0.252 62.385 62.100 0.056 0.000 1.151 160 T CB -0.026 68.888 68.868 0.077 0.000 0.946 160 T HN 0.618 nan 8.240 nan 0.000 0.542 161 R N 1.840 122.354 120.500 0.024 0.000 2.584 161 R HA 0.707 5.047 4.340 -0.000 0.000 0.276 161 R C -1.978 174.292 176.300 -0.050 0.000 1.046 161 R CA -1.128 54.973 56.100 0.002 0.000 0.906 161 R CB 1.017 31.315 30.300 -0.004 0.000 1.215 161 R HN 0.407 nan 8.270 nan 0.000 0.449 162 L N 2.021 123.193 121.223 -0.085 0.000 2.341 162 L HA 0.460 4.800 4.340 -0.000 0.000 0.278 162 L C -0.848 175.911 176.870 -0.184 0.000 1.005 162 L CA 0.158 54.880 54.840 -0.198 0.000 0.818 162 L CB 2.030 43.916 42.059 -0.288 0.000 1.259 162 L HN 0.867 nan 8.230 nan 0.000 0.418 163 D N 1.938 122.225 120.400 -0.188 0.000 2.461 163 D HA 0.247 4.887 4.640 -0.000 0.000 0.266 163 D C -0.003 176.221 176.300 -0.126 0.000 1.085 163 D CA 0.157 54.080 54.000 -0.129 0.000 0.887 163 D CB 0.554 41.310 40.800 -0.073 0.000 1.309 163 D HN 0.374 nan 8.370 nan 0.000 0.498 164 R N -0.646 119.758 120.500 -0.161 0.000 2.939 164 R HA 0.575 4.915 4.340 -0.000 0.000 0.254 164 R C -1.105 175.096 176.300 -0.164 0.000 1.123 164 R CA -0.903 55.167 56.100 -0.050 0.000 1.020 164 R CB 1.241 31.554 30.300 0.022 0.000 1.206 164 R HN -0.073 nan 8.270 nan 0.000 0.491 165 W N 0.253 121.498 121.300 -0.092 0.000 2.492 165 W HA 0.333 4.993 4.660 -0.001 0.000 0.373 165 W C 0.261 176.749 176.519 -0.052 0.000 1.323 165 W CA -0.561 56.740 57.345 -0.074 0.000 1.406 165 W CB 0.304 29.747 29.460 -0.030 0.000 1.398 165 W HN 0.144 nan 8.180 nan 0.000 0.671 166 E N 2.296 122.649 120.200 0.255 0.000 2.373 166 E HA 0.054 4.404 4.350 -0.000 0.000 0.267 166 E C -1.521 175.165 176.600 0.143 0.000 1.032 166 E CA -1.127 55.375 56.400 0.169 0.000 0.889 166 E CB 0.898 30.707 29.700 0.181 0.000 0.984 166 E HN 0.142 nan 8.360 nan 0.000 0.425 167 P HA 0.128 nan 4.420 nan 0.000 0.267 167 P C 0.287 177.624 177.300 0.061 0.000 1.289 167 P CA 0.225 63.372 63.100 0.078 0.000 0.866 167 P CB 0.634 32.371 31.700 0.061 0.000 1.309 168 E N 1.003 121.241 120.200 0.063 0.000 2.204 168 E HA -0.140 4.210 4.350 -0.000 0.000 0.195 168 E C 1.775 178.387 176.600 0.021 0.000 0.990 168 E CA 1.067 57.493 56.400 0.044 0.000 0.821 168 E CB -1.046 28.686 29.700 0.053 0.000 0.750 168 E HN 0.300 nan 8.360 nan 0.000 0.477 169 L N -0.723 120.501 121.223 0.002 0.000 2.549 169 L HA -0.000 4.340 4.340 -0.000 0.000 0.230 169 L C 0.954 177.811 176.870 -0.021 0.000 1.162 169 L CA 1.344 56.152 54.840 -0.054 0.000 0.834 169 L CB -0.263 41.692 42.059 -0.173 0.000 0.947 169 L HN -0.025 nan 8.230 nan 0.000 0.452 170 N N 0.284 118.995 118.700 0.018 0.000 2.270 170 N HA -0.045 4.695 4.740 -0.000 0.000 0.198 170 N C 1.323 176.852 175.510 0.033 0.000 1.117 170 N CA 0.321 53.394 53.050 0.039 0.000 0.845 170 N CB 0.261 38.784 38.487 0.060 0.000 0.980 170 N HN 0.616 nan 8.380 nan 0.000 0.486 171 E N 1.561 121.773 120.200 0.020 0.000 2.130 171 E HA -0.156 4.193 4.350 -0.000 0.000 0.196 171 E C 0.386 176.997 176.600 0.018 0.000 0.998 171 E CA 1.054 57.465 56.400 0.018 0.000 0.806 171 E CB -0.031 29.675 29.700 0.010 0.000 0.738 171 E HN 0.283 nan 8.360 nan 0.000 0.459 172 A N 0.134 122.962 122.820 0.014 0.000 2.745 172 A HA -0.189 4.131 4.320 -0.000 0.000 0.296 172 A C 0.169 177.755 177.584 0.004 0.000 1.500 172 A CA 0.610 52.656 52.037 0.014 0.000 0.766 172 A CB -2.055 16.967 19.000 0.037 0.000 1.030 172 A HN 0.279 nan 8.150 nan 0.000 0.489 173 I N 0.354 120.921 120.570 -0.005 0.000 2.598 173 I HA 0.144 4.314 4.170 -0.000 0.000 0.284 173 I C -1.726 174.378 176.117 -0.021 0.000 1.140 173 I CA -2.047 59.248 61.300 -0.009 0.000 1.420 173 I CB -0.146 37.849 38.000 -0.010 0.000 1.387 173 I HN 0.102 nan 8.210 nan 0.000 0.553 174 P HA 0.001 nan 4.420 nan 0.000 0.261 174 P C 0.334 177.608 177.300 -0.043 0.000 1.173 174 P CA 0.553 63.632 63.100 -0.034 0.000 0.760 174 P CB 0.259 31.945 31.700 -0.023 0.000 0.783 175 N N -0.643 118.019 118.700 -0.063 0.000 2.936 175 N HA -0.191 4.549 4.740 -0.000 0.000 0.236 175 N C -0.070 175.407 175.510 -0.054 0.000 0.930 175 N CA 1.121 54.133 53.050 -0.063 0.000 0.966 175 N CB -1.413 37.045 38.487 -0.048 0.000 1.090 175 N HN 0.516 nan 8.380 nan 0.000 0.592 176 D N 1.413 121.783 120.400 -0.050 0.000 2.295 176 D HA 0.181 4.821 4.640 -0.000 0.000 0.248 176 D C 0.840 177.109 176.300 -0.052 0.000 1.154 176 D CA 0.141 54.117 54.000 -0.041 0.000 0.857 176 D CB 0.637 41.418 40.800 -0.032 0.000 1.117 176 D HN 0.160 nan 8.370 nan 0.000 0.468 177 E N 2.335 122.507 120.200 -0.047 0.000 2.479 177 E HA 0.052 4.401 4.350 -0.000 0.000 0.193 177 E C 0.278 176.850 176.600 -0.047 0.000 1.049 177 E CA -0.105 56.264 56.400 -0.051 0.000 0.870 177 E CB 0.476 30.150 29.700 -0.043 0.000 0.944 177 E HN 0.282 nan 8.360 nan 0.000 0.492 178 R N 1.958 122.432 120.500 -0.044 0.000 2.623 178 R HA -0.036 4.303 4.340 -0.000 0.000 0.271 178 R C -0.164 176.099 176.300 -0.063 0.000 1.043 178 R CA 0.348 56.419 56.100 -0.049 0.000 1.083 178 R CB 0.204 30.479 30.300 -0.042 0.000 0.974 178 R HN 0.099 nan 8.270 nan 0.000 0.436 179 D N 0.320 120.670 120.400 -0.083 0.000 2.772 179 D HA -0.163 4.477 4.640 -0.000 0.000 0.233 179 D C -0.096 176.159 176.300 -0.076 0.000 1.143 179 D CA 1.728 55.664 54.000 -0.107 0.000 0.700 179 D CB -1.094 39.629 40.800 -0.129 0.000 1.076 179 D HN 0.737 nan 8.370 nan 0.000 0.430 180 T N -3.958 110.559 114.554 -0.062 0.000 2.910 180 T HA 0.747 5.097 4.350 -0.000 0.000 0.287 180 T C 0.071 174.742 174.700 -0.048 0.000 1.050 180 T CA -0.470 61.590 62.100 -0.067 0.000 1.011 180 T CB 3.447 72.272 68.868 -0.072 0.000 1.195 180 T HN 0.042 nan 8.240 nan 0.000 0.540 181 T N -0.345 114.167 114.554 -0.070 0.000 2.787 181 T HA 0.643 4.993 4.350 -0.000 0.000 0.297 181 T C -1.577 173.129 174.700 0.010 0.000 1.221 181 T CA -0.884 61.203 62.100 -0.021 0.000 1.006 181 T CB 1.528 70.395 68.868 -0.002 0.000 1.328 181 T HN 0.732 nan 8.240 nan 0.000 0.509 182 M N 2.144 121.786 119.600 0.069 0.000 2.456 182 M HA 0.369 4.849 4.480 -0.000 0.000 0.324 182 M C -1.855 174.549 176.300 0.173 0.000 1.124 182 M CA -2.202 53.178 55.300 0.134 0.000 0.959 182 M CB 2.400 35.053 32.600 0.089 0.000 1.692 182 M HN 0.380 nan 8.290 nan 0.000 0.444 183 P HA -0.205 nan 4.420 nan 0.000 0.216 183 P C 0.947 178.318 177.300 0.118 0.000 1.157 183 P CA 1.828 65.058 63.100 0.218 0.000 0.880 183 P CB 0.098 31.900 31.700 0.170 0.000 0.791 184 A N -0.432 122.437 122.820 0.082 0.000 1.898 184 A HA -0.092 4.228 4.320 -0.000 0.000 0.216 184 A C 2.311 179.915 177.584 0.034 0.000 1.181 184 A CA 2.056 54.115 52.037 0.036 0.000 0.620 184 A CB -1.580 17.434 19.000 0.023 0.000 0.819 184 A HN 0.195 nan 8.150 nan 0.000 0.442 185 A N -0.886 121.962 122.820 0.047 0.000 1.877 185 A HA -0.102 4.218 4.320 -0.000 0.000 0.216 185 A C 2.182 179.800 177.584 0.056 0.000 1.186 185 A CA 2.270 54.327 52.037 0.034 0.000 0.620 185 A CB -0.507 18.514 19.000 0.036 0.000 0.822 185 A HN 0.576 nan 8.150 nan 0.000 0.443 186 M N 0.456 120.116 119.600 0.101 0.000 2.117 186 M HA -0.019 4.461 4.480 -0.000 0.000 0.262 186 M C 2.089 178.444 176.300 0.092 0.000 1.065 186 M CA 1.767 57.147 55.300 0.133 0.000 1.114 186 M CB -0.742 32.007 32.600 0.249 0.000 1.361 186 M HN 0.355 nan 8.290 nan 0.000 0.408 187 A N -1.271 121.588 122.820 0.064 0.000 1.898 187 A HA -0.128 4.192 4.320 -0.000 0.000 0.216 187 A C 2.215 179.810 177.584 0.017 0.000 1.181 187 A CA 2.241 54.293 52.037 0.025 0.000 0.620 187 A CB -1.362 17.631 19.000 -0.011 0.000 0.819 187 A HN 0.567 nan 8.150 nan 0.000 0.442 188 T N -0.453 114.107 114.554 0.010 0.000 2.821 188 T HA -0.086 4.263 4.350 -0.000 0.000 0.267 188 T C 1.988 176.690 174.700 0.003 0.000 1.046 188 T CA 1.827 63.924 62.100 -0.005 0.000 1.139 188 T CB -0.404 68.450 68.868 -0.022 0.000 0.871 188 T HN 0.532 nan 8.240 nan 0.000 0.454 189 T N 2.347 116.913 114.554 0.019 0.000 2.777 189 T HA -0.004 4.345 4.350 -0.000 0.000 0.266 189 T C 1.870 176.602 174.700 0.052 0.000 1.040 189 T CA 0.691 62.809 62.100 0.031 0.000 1.141 189 T CB -0.414 68.486 68.868 0.053 0.000 0.868 189 T HN 0.114 nan 8.240 nan 0.000 0.444 190 L N 1.606 122.866 121.223 0.062 0.000 2.079 190 L HA 0.002 4.342 4.340 -0.000 0.000 0.210 190 L C 2.455 179.358 176.870 0.055 0.000 1.081 190 L CA 1.765 56.647 54.840 0.070 0.000 0.752 190 L CB -0.571 41.529 42.059 0.069 0.000 0.896 190 L HN 0.092 nan 8.230 nan 0.000 0.433 191 R N -0.447 120.075 120.500 0.035 0.000 2.081 191 R HA -0.181 4.159 4.340 -0.000 0.000 0.235 191 R C 2.262 178.573 176.300 0.019 0.000 1.131 191 R CA 1.702 57.816 56.100 0.023 0.000 0.960 191 R CB -0.137 30.167 30.300 0.007 0.000 0.856 191 R HN 0.356 nan 8.270 nan 0.000 0.436 192 K N 0.186 120.596 120.400 0.016 0.000 2.097 192 K HA -0.093 4.227 4.320 -0.000 0.000 0.205 192 K C 2.069 178.689 176.600 0.033 0.000 1.050 192 K CA 1.320 57.613 56.287 0.010 0.000 0.938 192 K CB -0.050 32.444 32.500 -0.009 0.000 0.718 192 K HN 0.228 nan 8.250 nan 0.000 0.442 193 L N 0.523 121.782 121.223 0.059 0.000 2.109 193 L HA -0.112 4.227 4.340 -0.000 0.000 0.207 193 L C 2.061 178.971 176.870 0.068 0.000 1.086 193 L CA 0.931 55.824 54.840 0.088 0.000 0.760 193 L CB -0.197 41.935 42.059 0.121 0.000 0.910 193 L HN 0.156 nan 8.230 nan 0.000 0.437 194 L N -1.144 120.112 121.223 0.055 0.000 2.446 194 L HA 0.006 4.346 4.340 -0.000 0.000 0.219 194 L C 1.946 178.827 176.870 0.019 0.000 1.116 194 L CA 1.199 56.065 54.840 0.042 0.000 0.844 194 L CB -0.291 41.800 42.059 0.053 0.000 0.970 194 L HN 0.406 nan 8.230 nan 0.000 0.457 195 T N -5.226 109.337 114.554 0.015 0.000 3.046 195 T HA 0.211 4.561 4.350 -0.000 0.000 0.270 195 T C 0.988 175.688 174.700 -0.001 0.000 0.920 195 T CA 0.297 62.397 62.100 0.000 0.000 0.874 195 T CB 0.115 68.979 68.868 -0.006 0.000 1.214 195 T HN 0.109 nan 8.240 nan 0.000 0.536 196 G N 0.975 109.779 108.800 0.006 0.000 2.583 196 G HA2 0.390 4.350 3.960 -0.000 0.000 0.275 196 G HA3 0.390 4.350 3.960 -0.000 0.000 0.275 196 G C 0.419 175.322 174.900 0.005 0.000 1.342 196 G CA -0.356 44.745 45.100 0.001 0.000 1.030 196 G HN 0.219 nan 8.290 nan 0.000 0.520 197 E N -0.584 119.618 120.200 0.003 0.000 2.481 197 E HA 0.020 4.370 4.350 -0.000 0.000 0.198 197 E C 2.225 178.836 176.600 0.017 0.000 1.027 197 E CA -0.465 55.939 56.400 0.007 0.000 0.900 197 E CB 0.352 30.052 29.700 0.001 0.000 0.993 197 E HN 0.285 nan 8.360 nan 0.000 0.482 198 L N 0.451 121.687 121.223 0.022 0.000 2.013 198 L HA -0.103 4.237 4.340 -0.000 0.000 0.212 198 L C 0.737 177.651 176.870 0.073 0.000 1.073 198 L CA 1.698 56.562 54.840 0.040 0.000 0.753 198 L CB -0.104 41.977 42.059 0.037 0.000 0.890 198 L HN -0.013 nan 8.230 nan 0.000 0.432 199 L N -1.083 120.182 121.223 0.069 0.000 2.330 199 L HA 0.370 4.710 4.340 -0.000 0.000 0.271 199 L C 0.461 177.353 176.870 0.036 0.000 1.013 199 L CA -0.699 54.182 54.840 0.068 0.000 0.816 199 L CB 1.402 43.507 42.059 0.076 0.000 1.287 199 L HN 0.089 nan 8.230 nan 0.000 0.435 200 T N -1.462 113.108 114.554 0.026 0.000 2.802 200 T HA 0.070 4.420 4.350 -0.000 0.000 0.305 200 T C 0.985 175.684 174.700 -0.003 0.000 1.053 200 T CA -0.537 61.569 62.100 0.010 0.000 1.058 200 T CB 0.899 69.770 68.868 0.005 0.000 0.988 200 T HN 0.475 nan 8.240 nan 0.000 0.539 201 L N 1.992 123.209 121.223 -0.011 0.000 2.042 201 L HA 0.022 4.361 4.340 -0.000 0.000 0.210 201 L C 2.788 179.637 176.870 -0.034 0.000 1.076 201 L CA 2.441 57.268 54.840 -0.021 0.000 0.749 201 L CB -1.587 40.459 42.059 -0.023 0.000 0.893 201 L HN 0.957 nan 8.230 nan 0.000 0.432 202 A N -1.666 121.132 122.820 -0.036 0.000 1.883 202 A HA -0.230 4.090 4.320 -0.000 0.000 0.217 202 A C 2.422 179.960 177.584 -0.078 0.000 1.186 202 A CA 2.214 54.218 52.037 -0.055 0.000 0.624 202 A CB -1.032 17.941 19.000 -0.045 0.000 0.822 202 A HN 0.530 nan 8.150 nan 0.000 0.444 203 S N -0.635 115.032 115.700 -0.054 0.000 2.383 203 S HA -0.128 4.342 4.470 -0.000 0.000 0.227 203 S C 2.048 176.611 174.600 -0.061 0.000 1.026 203 S CA 1.331 59.495 58.200 -0.060 0.000 0.981 203 S CB -0.281 62.914 63.200 -0.007 0.000 0.818 203 S HN 0.634 nan 8.310 nan 0.000 0.472 204 R N 0.913 121.393 120.500 -0.033 0.000 2.081 204 R HA -0.091 4.249 4.340 -0.000 0.000 0.235 204 R C 2.504 178.777 176.300 -0.046 0.000 1.131 204 R CA 1.350 57.440 56.100 -0.018 0.000 0.960 204 R CB -0.323 29.972 30.300 -0.008 0.000 0.856 204 R HN 0.260 nan 8.270 nan 0.000 0.436 205 Q N 0.943 120.699 119.800 -0.073 0.000 2.119 205 Q HA -0.209 4.131 4.340 -0.000 0.000 0.201 205 Q C 2.077 177.976 176.000 -0.167 0.000 0.972 205 Q CA 1.672 57.421 55.803 -0.090 0.000 0.847 205 Q CB -0.061 28.625 28.738 -0.087 0.000 0.903 205 Q HN 0.159 nan 8.270 nan 0.000 0.433 206 Q N -0.452 119.190 119.800 -0.263 0.000 2.084 206 Q HA -0.116 4.224 4.340 -0.000 0.000 0.202 206 Q C 1.801 177.417 176.000 -0.640 0.000 0.978 206 Q CA 1.461 56.932 55.803 -0.554 0.000 0.844 206 Q CB -0.562 27.793 28.738 -0.638 0.000 0.898 206 Q HN 0.458 nan 8.270 nan 0.000 0.426 207 L N -0.084 120.973 121.223 -0.276 0.000 2.017 207 L HA -0.040 4.299 4.340 -0.000 0.000 0.208 207 L C 2.236 179.150 176.870 0.074 0.000 1.073 207 L CA 1.715 56.567 54.840 0.020 0.000 0.745 207 L CB -0.715 41.405 42.059 0.102 0.000 0.894 207 L HN 0.467 nan 8.230 nan 0.000 0.432 208 I N -0.873 119.718 120.570 0.035 0.000 2.394 208 I HA -0.259 3.911 4.170 -0.000 0.000 0.251 208 I C 1.702 177.880 176.117 0.101 0.000 1.136 208 I CA 1.188 62.552 61.300 0.108 0.000 1.425 208 I CB -0.192 37.888 38.000 0.132 0.000 1.079 208 I HN 0.334 nan 8.210 nan 0.000 0.425 209 D N 0.185 120.576 120.400 -0.016 0.000 2.144 209 D HA -0.201 4.439 4.640 -0.000 0.000 0.200 209 D C 1.882 178.202 176.300 0.034 0.000 0.978 209 D CA 1.078 55.057 54.000 -0.036 0.000 0.833 209 D CB -0.254 40.445 40.800 -0.169 0.000 0.961 209 D HN 0.431 nan 8.370 nan 0.000 0.470 210 W N 0.833 122.141 121.300 0.013 0.000 2.363 210 W HA 0.014 4.673 4.660 -0.001 0.000 0.296 210 W C 2.311 178.820 176.519 -0.017 0.000 1.212 210 W CA 0.448 57.788 57.345 -0.008 0.000 1.260 210 W CB -0.839 28.611 29.460 -0.017 0.000 1.131 210 W HN 0.080 nan 8.180 nan 0.000 0.530 211 M N -0.364 119.369 119.600 0.223 0.000 2.175 211 M HA -0.174 4.306 4.480 -0.000 0.000 0.264 211 M C 1.965 178.282 176.300 0.030 0.000 1.063 211 M CA 1.623 56.990 55.300 0.112 0.000 1.119 211 M CB -0.693 31.973 32.600 0.110 0.000 1.377 211 M HN -0.042 nan 8.290 nan 0.000 0.415 212 E N 0.665 120.867 120.200 0.002 0.000 2.150 212 E HA -0.131 4.219 4.350 -0.000 0.000 0.193 212 E C 1.530 178.084 176.600 -0.077 0.000 0.985 212 E CA 1.056 57.372 56.400 -0.139 0.000 0.814 212 E CB 0.108 29.705 29.700 -0.172 0.000 0.752 212 E HN 0.474 nan 8.360 nan 0.000 0.466 213 A N 1.110 123.937 122.820 0.011 0.000 2.259 213 A HA -0.022 4.298 4.320 -0.000 0.000 0.208 213 A C 0.395 177.991 177.584 0.021 0.000 1.201 213 A CA -0.041 52.013 52.037 0.027 0.000 0.824 213 A CB -0.141 18.910 19.000 0.085 0.000 0.838 213 A HN 0.198 nan 8.150 nan 0.000 0.485 214 D N 0.572 120.976 120.400 0.007 0.000 2.586 214 D HA -0.024 4.615 4.640 -0.000 0.000 0.234 214 D C 0.802 177.095 176.300 -0.012 0.000 1.132 214 D CA 0.544 54.543 54.000 -0.003 0.000 0.860 214 D CB 0.699 41.491 40.800 -0.014 0.000 1.159 214 D HN 0.098 nan 8.370 nan 0.000 0.490 215 K N 2.697 123.092 120.400 -0.009 0.000 2.360 215 K HA 0.059 4.379 4.320 -0.000 0.000 0.196 215 K C 1.014 177.607 176.600 -0.011 0.000 1.049 215 K CA 0.250 56.531 56.287 -0.009 0.000 1.049 215 K CB 0.521 33.019 32.500 -0.003 0.000 0.881 215 K HN 0.419 nan 8.250 nan 0.000 0.542 216 V N -2.170 117.737 119.914 -0.012 0.000 3.043 216 V HA 0.548 4.667 4.120 -0.000 0.000 0.357 216 V C 0.692 176.780 176.094 -0.010 0.000 1.372 216 V CA -0.031 62.263 62.300 -0.010 0.000 1.214 216 V CB 0.240 32.058 31.823 -0.008 0.000 1.224 216 V HN 0.011 nan 8.190 nan 0.000 0.507 217 A N -0.085 122.726 122.820 -0.015 0.000 2.610 217 A HA 0.668 4.987 4.320 -0.000 0.000 0.291 217 A C 1.776 179.347 177.584 -0.021 0.000 1.116 217 A CA 0.487 52.514 52.037 -0.016 0.000 0.963 217 A CB -0.032 18.957 19.000 -0.018 0.000 1.220 217 A HN 0.687 nan 8.150 nan 0.000 0.530 218 G N 2.158 110.946 108.800 -0.021 0.000 2.469 218 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.219 218 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.219 218 G C 0.041 174.925 174.900 -0.027 0.000 1.150 218 G CA 1.547 46.631 45.100 -0.025 0.000 0.763 218 G HN 0.519 nan 8.290 nan 0.000 0.561 219 P HA 0.116 nan 4.420 nan 0.000 0.242 219 P C 0.865 178.150 177.300 -0.024 0.000 1.197 219 P CA 0.432 63.519 63.100 -0.022 0.000 0.765 219 P CB 0.111 31.803 31.700 -0.015 0.000 0.936 220 L N -1.358 119.850 121.223 -0.025 0.000 2.644 220 L HA 0.247 4.587 4.340 -0.000 0.000 0.187 220 L C 2.516 179.368 176.870 -0.030 0.000 1.767 220 L CA -0.707 54.118 54.840 -0.025 0.000 3.065 220 L CB -1.043 41.003 42.059 -0.022 0.000 2.923 220 L HN -0.271 nan 8.230 nan 0.000 0.799 221 L N -0.141 121.068 121.223 -0.023 0.000 2.042 221 L HA -0.171 4.168 4.340 -0.000 0.000 0.210 221 L C 2.783 179.627 176.870 -0.045 0.000 1.076 221 L CA 1.404 56.231 54.840 -0.021 0.000 0.749 221 L CB -0.597 41.468 42.059 0.009 0.000 0.893 221 L HN 0.415 nan 8.230 nan 0.000 0.432 222 R N 0.183 120.657 120.500 -0.043 0.000 2.139 222 R HA -0.164 4.175 4.340 -0.000 0.000 0.243 222 R C 2.479 178.737 176.300 -0.070 0.000 1.145 222 R CA 1.663 57.728 56.100 -0.057 0.000 0.976 222 R CB -0.474 29.796 30.300 -0.050 0.000 0.866 222 R HN 0.490 nan 8.270 nan 0.000 0.449 223 S N -0.479 115.183 115.700 -0.062 0.000 2.547 223 S HA 0.017 4.486 4.470 -0.000 0.000 0.235 223 S C 1.518 176.065 174.600 -0.088 0.000 0.980 223 S CA 0.830 58.991 58.200 -0.066 0.000 0.941 223 S CB 0.410 63.580 63.200 -0.051 0.000 0.763 223 S HN 0.343 nan 8.310 nan 0.000 0.532 224 A N -0.072 122.682 122.820 -0.110 0.000 2.508 224 A HA 0.565 4.885 4.320 -0.000 0.000 0.250 224 A C 0.252 177.690 177.584 -0.243 0.000 1.208 224 A CA -0.489 51.458 52.037 -0.150 0.000 0.960 224 A CB 0.011 18.936 19.000 -0.125 0.000 1.099 224 A HN 0.444 nan 8.150 nan 0.000 0.542 225 L N 2.165 123.252 121.223 -0.227 0.000 2.418 225 L HA 0.374 4.713 4.340 -0.000 0.000 0.274 225 L C -2.411 174.238 176.870 -0.367 0.000 1.135 225 L CA -1.413 53.233 54.840 -0.324 0.000 0.870 225 L CB 0.346 42.309 42.059 -0.159 0.000 1.154 225 L HN 0.035 nan 8.230 nan 0.000 0.462 226 P HA 0.226 nan 4.420 nan 0.000 0.272 226 P C -1.054 176.156 177.300 -0.150 0.000 1.230 226 P CA -0.447 62.369 63.100 -0.474 0.000 0.788 226 P CB 0.616 31.855 31.700 -0.768 0.000 0.949 227 A N 1.745 124.546 122.820 -0.031 0.000 2.540 227 A HA 0.406 4.726 4.320 -0.000 0.000 0.239 227 A C 1.523 179.206 177.584 0.165 0.000 1.061 227 A CA 0.842 52.908 52.037 0.050 0.000 0.758 227 A CB -1.387 17.628 19.000 0.024 0.000 0.991 227 A HN 0.880 nan 8.150 nan 0.000 0.502 228 G N 0.755 109.640 108.800 0.141 0.000 2.253 228 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.251 228 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.251 228 G C 0.082 175.090 174.900 0.179 0.000 0.998 228 G CA 0.353 45.535 45.100 0.137 0.000 0.621 228 G HN 0.775 nan 8.290 nan 0.000 0.524 229 W N 0.308 121.576 121.300 -0.054 0.000 2.126 229 W HA 0.678 5.338 4.660 -0.000 0.000 0.346 229 W C 0.559 177.091 176.519 0.022 0.000 1.279 229 W CA -0.609 56.703 57.345 -0.055 0.000 1.259 229 W CB 0.184 29.568 29.460 -0.127 0.000 1.133 229 W HN 0.139 nan 8.180 nan 0.000 0.592 230 F N 3.651 123.661 119.950 0.100 0.000 2.450 230 F HA 0.700 5.227 4.527 -0.000 0.000 0.332 230 F C -0.803 175.058 175.800 0.103 0.000 1.093 230 F CA -1.192 56.844 58.000 0.060 0.000 1.003 230 F CB 0.706 39.703 39.000 -0.005 0.000 1.151 230 F HN 0.158 nan 8.300 nan 0.000 0.474 231 I N 4.648 124.879 120.570 -0.565 0.000 2.710 231 I HA 0.645 4.815 4.170 -0.000 0.000 0.290 231 I C -1.924 173.878 176.117 -0.526 0.000 1.318 231 I CA -0.491 60.642 61.300 -0.278 0.000 1.045 231 I CB 1.704 39.663 38.000 -0.069 0.000 1.307 231 I HN 0.806 nan 8.210 nan 0.000 0.424 232 A N 5.730 128.426 122.820 -0.206 0.000 2.335 232 A HA 0.801 5.120 4.320 -0.000 0.000 0.304 232 A C -1.501 176.092 177.584 0.016 0.000 1.118 232 A CA -0.391 51.587 52.037 -0.098 0.000 0.757 232 A CB 0.942 20.003 19.000 0.101 0.000 1.188 232 A HN 0.725 nan 8.150 nan 0.000 0.460 233 D N 0.956 121.355 120.400 -0.002 0.000 2.652 233 D HA 0.778 5.418 4.640 -0.000 0.000 0.285 233 D C -0.984 175.322 176.300 0.010 0.000 1.173 233 D CA -0.696 53.312 54.000 0.013 0.000 0.981 233 D CB 1.169 41.968 40.800 -0.001 0.000 1.440 233 D HN 0.267 nan 8.370 nan 0.000 0.485 234 K N -0.186 120.216 120.400 0.003 0.000 2.616 234 K HA 0.489 4.809 4.320 -0.000 0.000 0.255 234 K C -1.298 175.298 176.600 -0.007 0.000 0.995 234 K CA -0.305 55.980 56.287 -0.003 0.000 0.860 234 K CB 1.386 33.886 32.500 -0.000 0.000 1.264 234 K HN 0.635 nan 8.250 nan 0.000 0.451 235 S N 1.348 117.045 115.700 -0.005 0.000 2.745 235 S HA 0.950 5.419 4.470 -0.000 0.000 0.292 235 S C 0.109 174.729 174.600 0.034 0.000 1.133 235 S CA -0.376 57.825 58.200 0.002 0.000 0.998 235 S CB 1.698 64.896 63.200 -0.002 0.000 1.087 235 S HN 0.802 nan 8.310 nan 0.000 0.551 236 G N -0.989 107.846 108.800 0.058 0.000 2.742 236 G HA2 0.719 4.679 3.960 -0.000 0.000 0.296 236 G HA3 0.719 4.679 3.960 -0.000 0.000 0.296 236 G C -1.442 173.517 174.900 0.098 0.000 1.436 236 G CA -0.404 44.755 45.100 0.097 0.000 0.928 236 G HN 1.213 nan 8.290 nan 0.000 0.520 237 A N -0.123 122.753 122.820 0.093 0.000 2.449 237 A HA 1.020 5.340 4.320 -0.000 0.000 0.302 237 A C 0.185 177.822 177.584 0.088 0.000 1.048 237 A CA 0.072 52.160 52.037 0.085 0.000 0.708 237 A CB 1.937 20.973 19.000 0.060 0.000 1.274 237 A HN 2.026 nan 8.150 nan 0.000 0.410 238 G N -0.057 108.796 108.800 0.087 0.000 3.021 238 G HA2 0.603 4.563 3.960 -0.000 0.000 0.290 238 G HA3 0.603 4.563 3.960 -0.000 0.000 0.290 238 G C -1.034 173.904 174.900 0.064 0.000 1.291 238 G CA -0.535 44.612 45.100 0.078 0.000 0.834 238 G HN 0.588 nan 8.290 nan 0.000 0.564 239 E N -0.039 120.194 120.200 0.055 0.000 2.397 239 E HA 0.272 4.622 4.350 -0.000 0.000 0.254 239 E C 0.179 176.808 176.600 0.049 0.000 1.231 239 E CA -0.250 56.178 56.400 0.045 0.000 0.954 239 E CB 0.390 30.111 29.700 0.036 0.000 1.024 239 E HN 0.524 nan 8.360 nan 0.000 0.481 240 R N -0.209 120.316 120.500 0.042 0.000 3.405 240 R HA -0.256 4.083 4.340 -0.000 0.000 0.258 240 R C 0.914 177.248 176.300 0.056 0.000 1.030 240 R CA 0.493 56.619 56.100 0.043 0.000 0.691 240 R CB -2.254 28.068 30.300 0.037 0.000 1.093 240 R HN 0.958 nan 8.270 nan 0.000 0.448 241 G N -0.684 108.150 108.800 0.057 0.000 2.168 241 G HA2 -0.416 3.543 3.960 -0.000 0.000 0.263 241 G HA3 -0.416 3.543 3.960 -0.000 0.000 0.263 241 G C 0.196 175.149 174.900 0.089 0.000 0.977 241 G CA 0.490 45.629 45.100 0.066 0.000 0.659 241 G HN 0.923 nan 8.290 nan 0.000 0.533 242 S N -0.742 115.018 115.700 0.100 0.000 2.549 242 S HA 0.615 5.085 4.470 -0.000 0.000 0.286 242 S C 0.125 174.803 174.600 0.130 0.000 1.314 242 S CA 0.492 58.774 58.200 0.136 0.000 1.062 242 S CB 2.074 65.354 63.200 0.133 0.000 0.865 242 S HN 0.988 nan 8.310 nan 0.000 0.498 243 R N 0.819 121.412 120.500 0.155 0.000 2.629 243 R HA 0.736 5.076 4.340 -0.000 0.000 0.266 243 R C -0.447 175.937 176.300 0.141 0.000 1.051 243 R CA 0.357 56.530 56.100 0.122 0.000 0.895 243 R CB 1.732 32.078 30.300 0.076 0.000 1.246 243 R HN 1.168 nan 8.270 nan 0.000 0.459 244 G N 1.919 110.771 108.800 0.087 0.000 2.506 244 G HA2 0.571 4.531 3.960 -0.000 0.000 0.292 244 G HA3 0.571 4.531 3.960 -0.000 0.000 0.292 244 G C -1.887 172.936 174.900 -0.128 0.000 1.425 244 G CA -0.340 44.732 45.100 -0.047 0.000 0.788 244 G HN 0.690 nan 8.290 nan 0.000 0.490 245 I N -0.094 120.294 120.570 -0.303 0.000 2.785 245 I HA 0.651 4.821 4.170 -0.000 0.000 0.293 245 I C -1.402 174.569 176.117 -0.243 0.000 1.446 245 I CA -1.364 59.822 61.300 -0.189 0.000 1.028 245 I CB 2.148 40.092 38.000 -0.094 0.000 1.349 245 I HN 0.775 nan 8.210 nan 0.000 0.438 246 I N 4.300 124.794 120.570 -0.127 0.000 2.569 246 I HA 1.015 5.184 4.170 -0.000 0.000 0.296 246 I C -0.863 175.249 176.117 -0.009 0.000 1.028 246 I CA -0.412 60.840 61.300 -0.079 0.000 1.082 246 I CB 1.897 39.884 38.000 -0.023 0.000 1.264 246 I HN 0.698 nan 8.210 nan 0.000 0.429 247 A N 3.792 126.626 122.820 0.024 0.000 2.608 247 A HA 0.899 5.218 4.320 -0.000 0.000 0.292 247 A C -1.547 176.108 177.584 0.118 0.000 1.066 247 A CA -0.416 51.663 52.037 0.070 0.000 0.676 247 A CB 1.503 20.544 19.000 0.067 0.000 1.277 247 A HN 1.406 nan 8.150 nan 0.000 0.413 248 A N 1.006 123.930 122.820 0.173 0.000 2.335 248 A HA 0.771 5.091 4.320 -0.000 0.000 0.304 248 A C -0.470 177.323 177.584 0.348 0.000 1.118 248 A CA -0.219 51.960 52.037 0.237 0.000 0.757 248 A CB 0.234 19.376 19.000 0.237 0.000 1.188 248 A HN 2.137 nan 8.150 nan 0.000 0.460 249 L N 0.274 121.727 121.223 0.383 0.000 2.397 249 L HA 1.110 5.449 4.340 -0.000 0.000 0.251 249 L C -0.117 176.996 176.870 0.406 0.000 1.064 249 L CA -0.763 54.342 54.840 0.442 0.000 0.859 249 L CB 2.047 44.342 42.059 0.393 0.000 1.468 249 L HN 1.253 nan 8.230 nan 0.000 0.411 250 G N -0.269 108.636 108.800 0.176 0.000 2.355 250 G HA2 0.457 4.416 3.960 -0.000 0.000 0.296 250 G HA3 0.457 4.416 3.960 -0.000 0.000 0.296 250 G C -3.443 170.873 174.900 -0.974 0.000 1.507 250 G CA -0.598 44.280 45.100 -0.370 0.000 0.823 250 G HN 0.555 nan 8.290 nan 0.000 0.569 251 P HA 0.334 nan 4.420 nan 0.000 0.276 251 P C -0.207 176.598 177.300 -0.826 0.000 1.261 251 P CA 0.296 62.163 63.100 -2.055 0.000 0.800 251 P CB 0.996 31.559 31.700 -1.896 0.000 1.066 252 D N 0.236 120.296 120.400 -0.568 0.000 2.697 252 D HA -0.168 4.472 4.640 -0.000 0.000 0.238 252 D C 1.010 177.217 176.300 -0.155 0.000 1.152 252 D CA 1.763 55.612 54.000 -0.252 0.000 0.666 252 D CB -1.826 38.843 40.800 -0.219 0.000 1.037 252 D HN 0.801 nan 8.370 nan 0.000 0.423 253 G N 0.448 109.206 108.800 -0.070 0.000 2.296 253 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.282 253 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.282 253 G C 0.192 175.072 174.900 -0.033 0.000 1.014 253 G CA 1.040 46.174 45.100 0.057 0.000 0.812 253 G HN 0.607 nan 8.290 nan 0.000 0.508 254 K N 0.363 120.672 120.400 -0.152 0.000 2.513 254 K HA 0.415 4.735 4.320 -0.000 0.000 0.251 254 K C -2.821 173.603 176.600 -0.293 0.000 0.939 254 K CA -1.999 54.086 56.287 -0.337 0.000 0.793 254 K CB 3.351 35.707 32.500 -0.239 0.000 1.241 254 K HN -0.005 nan 8.250 nan 0.000 0.431 255 P HA 0.042 nan 4.420 nan 0.000 0.280 255 P C -0.165 177.126 177.300 -0.015 0.000 1.244 255 P CA -0.196 62.852 63.100 -0.087 0.000 0.784 255 P CB 1.318 32.953 31.700 -0.108 0.000 0.913 256 S N 2.215 118.005 115.700 0.151 0.000 2.728 256 S HA 0.282 4.751 4.470 -0.000 0.000 0.257 256 S C 0.534 175.229 174.600 0.158 0.000 1.060 256 S CA -0.459 57.831 58.200 0.149 0.000 1.126 256 S CB 0.363 63.685 63.200 0.203 0.000 1.099 256 S HN 0.412 nan 8.310 nan 0.000 0.617 257 R N 0.030 120.674 120.500 0.241 0.000 2.740 257 R HA 0.626 4.966 4.340 -0.000 0.000 0.273 257 R C -1.694 174.697 176.300 0.150 0.000 0.998 257 R CA -0.605 55.568 56.100 0.121 0.000 0.900 257 R CB 1.765 32.043 30.300 -0.036 0.000 1.223 257 R HN 0.177 nan 8.270 nan 0.000 0.466 258 I N 1.866 122.473 120.570 0.061 0.000 2.412 258 I HA 0.418 4.587 4.170 -0.000 0.000 0.296 258 I C -0.627 175.497 176.117 0.012 0.000 0.987 258 I CA -0.984 60.350 61.300 0.057 0.000 1.180 258 I CB 2.079 40.095 38.000 0.028 0.000 1.340 258 I HN 0.175 nan 8.210 nan 0.000 0.455 259 V N 6.930 126.862 119.914 0.029 0.000 2.604 259 V HA 0.504 4.624 4.120 -0.000 0.000 0.305 259 V C -0.483 175.574 176.094 -0.061 0.000 1.043 259 V CA -0.640 61.646 62.300 -0.023 0.000 0.888 259 V CB 2.369 34.244 31.823 0.088 0.000 0.995 259 V HN 0.374 nan 8.190 nan 0.000 0.429 260 V N 6.049 125.879 119.914 -0.140 0.000 2.577 260 V HA 0.592 4.712 4.120 -0.000 0.000 0.303 260 V C -0.678 175.309 176.094 -0.178 0.000 1.042 260 V CA -0.330 61.862 62.300 -0.179 0.000 0.872 260 V CB 1.930 33.684 31.823 -0.116 0.000 0.998 260 V HN 0.715 nan 8.190 nan 0.000 0.423 261 I N 5.153 125.546 120.570 -0.294 0.000 2.534 261 I HA 0.570 4.740 4.170 -0.000 0.000 0.288 261 I C -1.408 174.442 176.117 -0.445 0.000 1.077 261 I CA -0.517 60.670 61.300 -0.188 0.000 1.051 261 I CB 2.108 40.088 38.000 -0.033 0.000 1.234 261 I HN 0.498 nan 8.210 nan 0.000 0.425 262 Y N 2.807 122.949 120.300 -0.262 0.000 2.553 262 Y HA 0.677 5.227 4.550 -0.000 0.000 0.347 262 Y C 0.120 175.741 175.900 -0.465 0.000 1.019 262 Y CA -0.724 57.145 58.100 -0.385 0.000 1.032 262 Y CB 2.699 40.785 38.460 -0.623 0.000 1.284 262 Y HN 0.453 nan 8.280 nan 0.000 0.466 263 T N 0.551 115.154 114.554 0.083 0.000 2.885 263 T HA 0.604 4.954 4.350 -0.000 0.000 0.322 263 T C -1.616 173.292 174.700 0.346 0.000 1.387 263 T CA -0.368 61.868 62.100 0.226 0.000 1.041 263 T CB 1.794 70.745 68.868 0.138 0.000 1.287 263 T HN 0.717 nan 8.240 nan 0.000 0.491 264 T N 0.821 115.593 114.554 0.364 0.000 2.942 264 T HA 0.589 4.938 4.350 -0.000 0.000 0.327 264 T C 0.706 175.497 174.700 0.152 0.000 1.360 264 T CA 0.986 63.225 62.100 0.233 0.000 1.055 264 T CB 0.741 69.743 68.868 0.223 0.000 1.261 264 T HN 1.905 nan 8.240 nan 0.000 0.485 265 G N 2.018 110.878 108.800 0.099 0.000 2.232 265 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.226 265 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.226 265 G C 0.504 175.442 174.900 0.064 0.000 0.996 265 G CA 0.573 45.714 45.100 0.068 0.000 0.626 265 G HN 1.297 nan 8.290 nan 0.000 0.509 266 S N -0.075 115.671 115.700 0.076 0.000 2.579 266 S HA 0.465 4.934 4.470 -0.000 0.000 0.275 266 S C 1.144 175.772 174.600 0.048 0.000 1.345 266 S CA 0.948 59.185 58.200 0.061 0.000 1.031 266 S CB 1.005 64.244 63.200 0.065 0.000 0.892 266 S HN 0.435 nan 8.310 nan 0.000 0.529 267 Q N 1.364 121.186 119.800 0.038 0.000 2.194 267 Q HA 0.320 4.660 4.340 -0.000 0.000 0.214 267 Q C 0.532 176.548 176.000 0.027 0.000 0.838 267 Q CA -0.314 55.507 55.803 0.031 0.000 0.972 267 Q CB 0.735 29.488 28.738 0.026 0.000 1.131 267 Q HN 0.775 nan 8.270 nan 0.000 0.498 268 A N 1.399 124.236 122.820 0.028 0.000 2.387 268 A HA 0.251 4.570 4.320 -0.000 0.000 0.251 268 A C 0.713 178.310 177.584 0.022 0.000 1.113 268 A CA -0.029 52.022 52.037 0.023 0.000 0.794 268 A CB 0.078 19.091 19.000 0.022 0.000 1.069 268 A HN 0.283 nan 8.150 nan 0.000 0.506 269 T N -1.511 113.053 114.554 0.017 0.000 2.828 269 T HA 0.310 4.660 4.350 -0.000 0.000 0.290 269 T C 1.041 175.751 174.700 0.017 0.000 1.019 269 T CA 0.335 62.444 62.100 0.016 0.000 1.031 269 T CB 0.480 69.355 68.868 0.011 0.000 1.001 269 T HN 0.618 nan 8.240 nan 0.000 0.531 270 M N 1.013 120.623 119.600 0.017 0.000 2.108 270 M HA -0.114 4.366 4.480 -0.000 0.000 0.261 270 M C 1.617 177.923 176.300 0.011 0.000 1.066 270 M CA 1.844 57.154 55.300 0.018 0.000 1.107 270 M CB -1.087 31.523 32.600 0.017 0.000 1.356 270 M HN 0.724 nan 8.290 nan 0.000 0.406 271 D N -0.183 120.221 120.400 0.007 0.000 2.117 271 D HA -0.182 4.458 4.640 -0.000 0.000 0.197 271 D C 1.908 178.208 176.300 -0.000 0.000 0.987 271 D CA 1.646 55.647 54.000 0.002 0.000 0.829 271 D CB -0.268 40.532 40.800 -0.000 0.000 0.961 271 D HN 0.600 nan 8.370 nan 0.000 0.460 272 E N 0.457 120.659 120.200 0.003 0.000 2.110 272 E HA -0.114 4.236 4.350 -0.000 0.000 0.193 272 E C 2.255 178.856 176.600 0.002 0.000 0.988 272 E CA 0.592 56.993 56.400 0.001 0.000 0.804 272 E CB 0.112 29.815 29.700 0.005 0.000 0.745 272 E HN 0.186 nan 8.360 nan 0.000 0.458 273 R N 0.476 120.981 120.500 0.009 0.000 2.090 273 R HA -0.044 4.296 4.340 -0.000 0.000 0.228 273 R C 2.020 178.321 176.300 0.003 0.000 1.110 273 R CA 1.003 57.110 56.100 0.012 0.000 0.973 273 R CB -0.089 30.226 30.300 0.025 0.000 0.869 273 R HN 0.110 nan 8.270 nan 0.000 0.440 274 N N 0.706 119.406 118.700 0.000 0.000 2.120 274 N HA -0.172 4.567 4.740 -0.000 0.000 0.188 274 N C 1.661 177.162 175.510 -0.016 0.000 1.024 274 N CA 1.022 54.068 53.050 -0.007 0.000 0.852 274 N CB -0.269 38.214 38.487 -0.006 0.000 1.003 274 N HN 0.201 nan 8.380 nan 0.000 0.424 275 R N 0.862 121.353 120.500 -0.015 0.000 2.080 275 R HA -0.119 4.220 4.340 -0.000 0.000 0.236 275 R C 1.746 178.029 176.300 -0.029 0.000 1.137 275 R CA 1.320 57.407 56.100 -0.022 0.000 0.943 275 R CB 0.037 30.325 30.300 -0.019 0.000 0.846 275 R HN 0.181 nan 8.270 nan 0.000 0.431 276 Q N 0.456 120.240 119.800 -0.027 0.000 2.096 276 Q HA -0.159 4.181 4.340 -0.000 0.000 0.204 276 Q C 2.213 178.184 176.000 -0.049 0.000 0.982 276 Q CA 1.550 57.331 55.803 -0.038 0.000 0.850 276 Q CB -0.240 28.481 28.738 -0.029 0.000 0.901 276 Q HN 0.501 nan 8.270 nan 0.000 0.422 277 I N 0.320 120.868 120.570 -0.037 0.000 2.252 277 I HA -0.222 3.947 4.170 -0.000 0.000 0.245 277 I C 2.288 178.382 176.117 -0.038 0.000 1.102 277 I CA 0.910 62.187 61.300 -0.038 0.000 1.385 277 I CB -0.420 37.564 38.000 -0.028 0.000 1.064 277 I HN 0.054 nan 8.210 nan 0.000 0.414 278 A N 0.539 123.338 122.820 -0.036 0.000 1.933 278 A HA -0.218 4.102 4.320 -0.000 0.000 0.218 278 A C 2.205 179.761 177.584 -0.047 0.000 1.175 278 A CA 1.627 53.641 52.037 -0.039 0.000 0.628 278 A CB -0.530 18.447 19.000 -0.039 0.000 0.814 278 A HN 0.438 nan 8.150 nan 0.000 0.444 279 E N -0.441 119.728 120.200 -0.051 0.000 2.106 279 E HA -0.107 4.243 4.350 -0.000 0.000 0.192 279 E C 1.844 178.403 176.600 -0.068 0.000 0.984 279 E CA 0.998 57.364 56.400 -0.057 0.000 0.806 279 E CB -0.246 29.420 29.700 -0.057 0.000 0.750 279 E HN 0.707 nan 8.360 nan 0.000 0.458 280 I N 0.794 121.311 120.570 -0.089 0.000 2.315 280 I HA -0.170 4.000 4.170 -0.000 0.000 0.248 280 I C 2.511 178.590 176.117 -0.063 0.000 1.117 280 I CA 1.110 62.328 61.300 -0.135 0.000 1.404 280 I CB -0.413 37.468 38.000 -0.199 0.000 1.071 280 I HN 0.146 nan 8.210 nan 0.000 0.419 281 G N 0.431 109.218 108.800 -0.022 0.000 2.402 281 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.216 281 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.216 281 G C 1.871 176.772 174.900 0.001 0.000 1.162 281 G CA 0.725 45.838 45.100 0.022 0.000 0.777 281 G HN 0.473 nan 8.290 nan 0.000 0.539 282 A N 0.555 123.352 122.820 -0.037 0.000 1.933 282 A HA -0.013 4.307 4.320 -0.000 0.000 0.218 282 A C 2.614 180.187 177.584 -0.018 0.000 1.175 282 A CA 2.315 54.316 52.037 -0.059 0.000 0.628 282 A CB -0.684 18.277 19.000 -0.065 0.000 0.814 282 A HN 0.425 nan 8.150 nan 0.000 0.444 283 S N -0.088 115.621 115.700 0.015 0.000 2.345 283 S HA -0.122 4.347 4.470 -0.000 0.000 0.220 283 S C 1.999 176.714 174.600 0.191 0.000 1.031 283 S CA 1.513 59.768 58.200 0.092 0.000 0.996 283 S CB -0.601 62.610 63.200 0.017 0.000 0.882 283 S HN 0.797 nan 8.310 nan 0.000 0.445 284 L N 0.341 121.656 121.223 0.154 0.000 2.191 284 L HA 0.184 4.524 4.340 -0.000 0.000 0.212 284 L C 2.025 179.110 176.870 0.358 0.000 1.103 284 L CA 1.562 56.552 54.840 0.250 0.000 0.769 284 L CB -0.698 41.528 42.059 0.279 0.000 0.908 284 L HN 0.312 nan 8.230 nan 0.000 0.438 285 I N -0.067 120.649 120.570 0.243 0.000 2.277 285 I HA -0.177 3.993 4.170 -0.000 0.000 0.243 285 I C 2.724 178.916 176.117 0.126 0.000 1.094 285 I CA 1.251 62.659 61.300 0.181 0.000 1.393 285 I CB -0.287 37.575 38.000 -0.231 0.000 1.078 285 I HN 0.350 nan 8.210 nan 0.000 0.417 286 K N 0.905 121.302 120.400 -0.005 0.000 2.074 286 K HA -0.232 4.088 4.320 -0.000 0.000 0.209 286 K C 0.957 177.402 176.600 -0.259 0.000 1.048 286 K CA 1.853 58.035 56.287 -0.175 0.000 0.926 286 K CB -0.137 32.189 32.500 -0.290 0.000 0.713 286 K HN 0.423 nan 8.250 nan 0.000 0.444 287 H N -0.991 118.113 119.070 0.056 0.000 2.550 287 H HA 0.093 4.649 4.556 -0.000 0.000 0.304 287 H C -0.169 175.279 175.328 0.199 0.000 1.086 287 H CA -0.651 55.417 56.048 0.034 0.000 1.089 287 H CB -0.186 29.469 29.762 -0.180 0.000 1.528 287 H HN 0.261 nan 8.280 nan 0.000 0.539 288 W N 0.000 121.397 121.300 0.162 0.000 2.388 288 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 288 W CA 0.000 57.471 57.345 0.210 0.000 1.226 288 W CB 0.000 29.663 29.460 0.338 0.000 1.126 288 W HN 0.000 nan 8.180 nan 0.000 0.535