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 3c7u_1_A DATA FIRST_RESID 26 DATA SEQUENCE HPETLVKVKD AEDQLGARVG YIELDLNSGK ILESFRPEER FPMMSTFKVL DATA SEQUENCE LcGAVLSRID AGQEQLGRRI HYSQNDLVEY SPVTEKHLTD GMTVRELcSA DATA SEQUENCE AITMSDNTAA NLLLTTIGGP KELTAFLHNM GDHVTRLDRW EPELNEAIPN DATA SEQUENCE DERDTTMPVA MATTLRKLLT GELLTLASRQ QLIDWMEADK VAGPLLRSAL DATA SEQUENCE PAGWFIADKS 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 0.000 175.280 175.328 -0.080 0.000 0.993 26 H CA 0.000 56.074 56.048 0.044 0.000 1.023 26 H CB 0.000 29.897 29.762 0.224 0.000 1.292 27 P HA 0.211 nan 4.420 nan 0.000 0.294 27 P C -0.012 177.156 177.300 -0.220 0.000 1.389 27 P CA -0.084 62.963 63.100 -0.088 0.000 0.875 27 P CB 1.925 33.603 31.700 -0.036 0.000 1.018 28 E N 0.873 120.923 120.200 -0.251 0.000 2.318 28 E HA -0.024 4.321 4.350 -0.007 0.000 0.180 28 E C 0.768 177.307 176.600 -0.102 0.000 0.931 28 E CA 0.234 56.484 56.400 -0.249 0.000 1.396 28 E CB -0.057 29.338 29.700 -0.508 0.000 2.229 28 E HN 0.130 nan 8.360 nan 0.000 0.855 29 T N 1.230 115.760 114.554 -0.040 0.000 2.803 29 T HA -0.122 4.223 4.350 -0.007 0.000 0.269 29 T C 1.618 176.217 174.700 -0.168 0.000 1.052 29 T CA 1.026 63.083 62.100 -0.072 0.000 1.136 29 T CB -0.007 68.838 68.868 -0.038 0.000 0.864 29 T HN 0.093 nan 8.240 nan 0.000 0.467 30 L N 0.190 121.346 121.223 -0.111 0.000 2.179 30 L HA 0.089 4.425 4.340 -0.007 0.000 0.208 30 L C 2.574 179.312 176.870 -0.221 0.000 1.096 30 L CA 0.510 55.265 54.840 -0.142 0.000 0.779 30 L CB -0.338 41.697 42.059 -0.039 0.000 0.922 30 L HN 0.100 nan 8.230 nan 0.000 0.443 31 V N -0.068 119.752 119.914 -0.156 0.000 2.343 31 V HA -0.293 3.823 4.120 -0.007 0.000 0.247 31 V C 2.733 178.736 176.094 -0.152 0.000 1.051 31 V CA 1.938 64.151 62.300 -0.144 0.000 1.036 31 V CB -0.070 31.695 31.823 -0.095 0.000 0.654 31 V HN 0.428 nan 8.190 nan 0.000 0.451 32 K N 0.283 120.599 120.400 -0.140 0.000 2.063 32 K HA -0.131 4.184 4.320 -0.007 0.000 0.208 32 K C 1.839 178.338 176.600 -0.168 0.000 1.048 32 K CA 2.379 58.590 56.287 -0.128 0.000 0.928 32 K CB -1.077 31.357 32.500 -0.111 0.000 0.713 32 K HN 0.397 nan 8.250 nan 0.000 0.442 33 V N 2.391 122.157 119.914 -0.247 0.000 2.250 33 V HA -0.342 3.774 4.120 -0.007 0.000 0.250 33 V C 2.594 178.525 176.094 -0.271 0.000 1.060 33 V CA 2.419 64.546 62.300 -0.288 0.000 1.030 33 V CB -0.806 30.756 31.823 -0.435 0.000 0.643 33 V HN 0.482 nan 8.190 nan 0.000 0.445 34 K N 0.445 120.641 120.400 -0.340 0.000 2.059 34 K HA -0.325 3.991 4.320 -0.007 0.000 0.212 34 K C 1.933 178.471 176.600 -0.104 0.000 1.050 34 K CA 2.638 58.788 56.287 -0.227 0.000 0.927 34 K CB -0.758 31.618 32.500 -0.207 0.000 0.714 34 K HN 0.537 nan 8.250 nan 0.000 0.447 35 D N -0.007 120.335 120.400 -0.097 0.000 2.116 35 D HA -0.127 4.509 4.640 -0.007 0.000 0.193 35 D C 1.767 178.044 176.300 -0.039 0.000 0.998 35 D CA 1.890 55.855 54.000 -0.057 0.000 0.836 35 D CB -0.174 40.590 40.800 -0.060 0.000 0.951 35 D HN 0.366 nan 8.370 nan 0.000 0.449 36 A N 0.463 123.252 122.820 -0.052 0.000 1.902 36 A HA -0.200 4.116 4.320 -0.007 0.000 0.217 36 A C 2.108 179.699 177.584 0.011 0.000 1.181 36 A CA 1.694 53.716 52.037 -0.025 0.000 0.623 36 A CB -0.597 18.377 19.000 -0.044 0.000 0.818 36 A HN 0.348 nan 8.150 nan 0.000 0.443 37 E N -0.104 120.109 120.200 0.021 0.000 2.150 37 E HA -0.167 4.179 4.350 -0.007 0.000 0.193 37 E C 1.330 177.959 176.600 0.047 0.000 0.985 37 E CA 1.095 57.535 56.400 0.067 0.000 0.814 37 E CB -0.237 29.533 29.700 0.116 0.000 0.752 37 E HN 0.605 nan 8.360 nan 0.000 0.466 38 D N 1.133 121.546 120.400 0.021 0.000 2.097 38 D HA -0.155 4.481 4.640 -0.007 0.000 0.197 38 D C 2.050 178.360 176.300 0.016 0.000 0.984 38 D CA 1.020 55.031 54.000 0.017 0.000 0.826 38 D CB -0.311 40.491 40.800 0.004 0.000 0.973 38 D HN 0.243 nan 8.370 nan 0.000 0.460 39 Q N -0.352 119.454 119.800 0.010 0.000 2.079 39 Q HA -0.058 4.278 4.340 -0.007 0.000 0.200 39 Q C 2.084 178.096 176.000 0.019 0.000 0.974 39 Q CA 0.667 56.475 55.803 0.010 0.000 0.840 39 Q CB -0.005 28.733 28.738 0.001 0.000 0.898 39 Q HN 0.215 nan 8.270 nan 0.000 0.430 40 L N -0.640 120.599 121.223 0.028 0.000 2.249 40 L HA 0.135 4.471 4.340 -0.007 0.000 0.207 40 L C 1.190 178.088 176.870 0.047 0.000 1.090 40 L CA 1.535 56.398 54.840 0.039 0.000 0.802 40 L CB -0.598 41.491 42.059 0.051 0.000 0.947 40 L HN 0.421 nan 8.230 nan 0.000 0.453 41 G N -0.492 108.338 108.800 0.049 0.000 2.272 41 G HA2 -0.002 3.954 3.960 -0.007 0.000 0.280 41 G HA3 -0.002 3.954 3.960 -0.007 0.000 0.280 41 G C 0.250 175.190 174.900 0.066 0.000 1.067 41 G CA 0.554 45.685 45.100 0.052 0.000 0.902 41 G HN 0.771 nan 8.290 nan 0.000 0.500 42 A N -1.064 121.809 122.820 0.089 0.000 2.588 42 A HA 0.882 5.198 4.320 -0.007 0.000 0.290 42 A C 0.152 177.834 177.584 0.162 0.000 1.136 42 A CA -0.667 51.437 52.037 0.111 0.000 0.681 42 A CB 0.878 19.945 19.000 0.112 0.000 1.282 42 A HN 0.565 nan 8.150 nan 0.000 0.421 43 R N -0.381 120.238 120.500 0.198 0.000 2.590 43 R HA 0.463 4.799 4.340 -0.007 0.000 0.274 43 R C -1.087 175.464 176.300 0.418 0.000 1.061 43 R CA -0.000 56.283 56.100 0.306 0.000 1.081 43 R CB 0.588 31.046 30.300 0.263 0.000 0.984 43 R HN 0.377 nan 8.270 nan 0.000 0.448 44 V N 1.462 121.633 119.914 0.427 0.000 2.623 44 V HA 0.474 4.590 4.120 -0.007 0.000 0.304 44 V C 0.210 176.500 176.094 0.326 0.000 1.054 44 V CA -0.874 61.601 62.300 0.293 0.000 0.882 44 V CB 2.049 34.011 31.823 0.232 0.000 1.002 44 V HN 0.966 nan 8.190 nan 0.000 0.424 45 G N 2.754 111.508 108.800 -0.076 0.000 2.416 45 G HA2 0.686 4.641 3.960 -0.007 0.000 0.329 45 G HA3 0.686 4.641 3.960 -0.007 0.000 0.329 45 G C -1.901 173.068 174.900 0.116 0.000 1.173 45 G CA -0.569 44.529 45.100 -0.004 0.000 0.929 45 G HN 0.742 nan 8.290 nan 0.000 0.475 46 Y N 1.460 121.807 120.300 0.078 0.000 2.482 46 Y HA 0.710 5.256 4.550 -0.007 0.000 0.334 46 Y C -1.688 174.256 175.900 0.074 0.000 1.091 46 Y CA -1.533 56.604 58.100 0.061 0.000 1.027 46 Y CB 1.637 40.170 38.460 0.122 0.000 1.306 46 Y HN 0.675 nan 8.280 nan 0.000 0.446 47 I N 4.554 124.720 120.570 -0.672 0.000 2.827 47 I HA 0.482 4.648 4.170 -0.007 0.000 0.298 47 I C -1.877 173.839 176.117 -0.667 0.000 1.235 47 I CA -0.587 60.310 61.300 -0.672 0.000 1.021 47 I CB 2.243 40.091 38.000 -0.253 0.000 1.259 47 I HN 0.844 nan 8.210 nan 0.000 0.427 48 E N 6.325 126.217 120.200 -0.513 0.000 2.224 48 E HA 0.522 4.868 4.350 -0.007 0.000 0.265 48 E C -2.116 174.378 176.600 -0.176 0.000 0.878 48 E CA -0.718 55.529 56.400 -0.256 0.000 0.759 48 E CB 2.305 31.904 29.700 -0.168 0.000 1.164 48 E HN 0.481 nan 8.360 nan 0.000 0.414 49 L N 4.097 125.249 121.223 -0.119 0.000 2.408 49 L HA 0.376 4.712 4.340 -0.007 0.000 0.268 49 L C -0.943 175.879 176.870 -0.081 0.000 0.986 49 L CA -0.560 54.224 54.840 -0.093 0.000 0.820 49 L CB 1.864 43.884 42.059 -0.066 0.000 1.303 49 L HN 0.572 nan 8.230 nan 0.000 0.411 50 D N 3.508 123.856 120.400 -0.086 0.000 2.371 50 D HA -0.019 4.617 4.640 -0.007 0.000 0.256 50 D C 1.031 177.306 176.300 -0.041 0.000 1.193 50 D CA -0.160 53.794 54.000 -0.076 0.000 0.881 50 D CB 1.248 41.999 40.800 -0.083 0.000 1.143 50 D HN 0.692 nan 8.370 nan 0.000 0.473 51 L N 5.834 127.044 121.223 -0.020 0.000 2.083 51 L HA -0.180 4.156 4.340 -0.007 0.000 0.209 51 L C 1.705 178.563 176.870 -0.020 0.000 1.083 51 L CA 1.622 56.457 54.840 -0.008 0.000 0.752 51 L CB -0.391 41.674 42.059 0.009 0.000 0.899 51 L HN 0.445 nan 8.230 nan 0.000 0.433 52 N N -1.193 117.492 118.700 -0.026 0.000 2.220 52 N HA -0.076 4.659 4.740 -0.007 0.000 0.182 52 N C 1.961 177.453 175.510 -0.030 0.000 1.023 52 N CA 1.465 54.497 53.050 -0.029 0.000 0.856 52 N CB -0.274 38.194 38.487 -0.031 0.000 0.997 52 N HN 0.519 nan 8.380 nan 0.000 0.429 53 S N -0.666 115.013 115.700 -0.034 0.000 2.425 53 S HA 0.151 4.617 4.470 -0.007 0.000 0.225 53 S C 1.567 176.146 174.600 -0.035 0.000 1.024 53 S CA 1.125 59.305 58.200 -0.035 0.000 0.951 53 S CB -0.000 63.177 63.200 -0.038 0.000 0.796 53 S HN 0.427 nan 8.310 nan 0.000 0.498 54 G N 0.991 109.768 108.800 -0.037 0.000 2.157 54 G HA2 -0.240 3.716 3.960 -0.007 0.000 0.248 54 G HA3 -0.240 3.716 3.960 -0.007 0.000 0.248 54 G C -0.072 174.802 174.900 -0.044 0.000 0.979 54 G CA 0.160 45.238 45.100 -0.037 0.000 0.650 54 G HN 0.604 nan 8.290 nan 0.000 0.529 55 K N 0.226 120.597 120.400 -0.049 0.000 2.350 55 K HA 0.487 4.803 4.320 -0.007 0.000 0.279 55 K C 0.824 177.385 176.600 -0.066 0.000 1.027 55 K CA -0.402 55.853 56.287 -0.053 0.000 0.969 55 K CB 0.901 33.370 32.500 -0.052 0.000 0.954 55 K HN 0.298 nan 8.250 nan 0.000 0.474 56 I N 4.529 125.061 120.570 -0.064 0.000 2.496 56 I HA -0.076 4.089 4.170 -0.007 0.000 0.285 56 I C 1.233 177.300 176.117 -0.083 0.000 1.080 56 I CA 0.093 61.346 61.300 -0.078 0.000 1.404 56 I CB 0.535 38.495 38.000 -0.067 0.000 1.403 56 I HN 0.555 nan 8.210 nan 0.000 0.539 57 L N 5.455 126.614 121.223 -0.107 0.000 2.357 57 L HA 0.209 4.545 4.340 -0.007 0.000 0.211 57 L C 0.393 177.216 176.870 -0.079 0.000 1.075 57 L CA 0.482 55.258 54.840 -0.107 0.000 0.830 57 L CB 0.007 41.975 42.059 -0.152 0.000 0.996 57 L HN 0.724 nan 8.230 nan 0.000 0.467 58 E N -0.822 119.322 120.200 -0.093 0.000 2.389 58 E HA 0.469 4.815 4.350 -0.007 0.000 0.281 58 E C -1.232 175.284 176.600 -0.140 0.000 1.072 58 E CA -0.783 55.588 56.400 -0.048 0.000 0.845 58 E CB 1.688 31.417 29.700 0.049 0.000 1.239 58 E HN -0.040 nan 8.360 nan 0.000 0.434 59 S N 0.904 116.585 115.700 -0.031 0.000 2.565 59 S HA 0.785 5.251 4.470 -0.007 0.000 0.269 59 S C -1.593 173.138 174.600 0.217 0.000 1.153 59 S CA -0.958 57.214 58.200 -0.047 0.000 0.835 59 S CB 1.632 64.794 63.200 -0.063 0.000 1.122 59 S HN 0.694 nan 8.310 nan 0.000 0.462 60 F N 2.001 122.009 119.950 0.096 0.000 2.653 60 F HA 0.591 5.115 4.527 -0.005 0.000 0.327 60 F C 0.163 176.054 175.800 0.151 0.000 1.195 60 F CA -0.497 57.595 58.000 0.153 0.000 0.993 60 F CB 1.497 40.635 39.000 0.228 0.000 1.259 60 F HN 0.919 nan 8.300 nan 0.000 0.478 61 R N 4.277 124.469 120.500 -0.514 0.000 3.251 61 R HA -0.153 4.182 4.340 -0.007 0.000 0.249 61 R C -2.160 174.139 176.300 -0.002 0.000 0.949 61 R CA 0.653 56.587 56.100 -0.277 0.000 0.645 61 R CB -1.213 28.927 30.300 -0.267 0.000 1.065 61 R HN 0.511 nan 8.270 nan 0.000 0.452 62 P HA -0.140 nan 4.420 nan 0.000 0.223 62 P C 0.102 177.439 177.300 0.061 0.000 1.151 62 P CA 1.226 64.346 63.100 0.034 0.000 0.787 62 P CB 0.326 32.022 31.700 -0.007 0.000 0.788 63 E N -0.275 119.949 120.200 0.040 0.000 2.869 63 E HA 0.172 4.518 4.350 -0.007 0.000 0.207 63 E C -0.179 176.431 176.600 0.017 0.000 0.986 63 E CA -0.167 56.251 56.400 0.030 0.000 1.131 63 E CB 0.449 30.150 29.700 0.003 0.000 1.098 63 E HN 0.406 nan 8.360 nan 0.000 0.459 64 E N 0.960 121.191 120.200 0.052 0.000 2.222 64 E HA 0.379 4.725 4.350 -0.007 0.000 0.272 64 E C -0.249 176.317 176.600 -0.057 0.000 0.982 64 E CA -0.759 55.606 56.400 -0.058 0.000 0.842 64 E CB 1.730 31.333 29.700 -0.162 0.000 1.144 64 E HN -0.027 nan 8.360 nan 0.000 0.397 65 R N 1.430 121.809 120.500 -0.201 0.000 2.390 65 R HA 0.388 4.724 4.340 -0.007 0.000 0.291 65 R C -0.863 175.196 176.300 -0.402 0.000 1.070 65 R CA 0.116 56.110 56.100 -0.177 0.000 1.014 65 R CB 0.441 30.654 30.300 -0.145 0.000 1.007 65 R HN 0.324 nan 8.270 nan 0.000 0.466 66 F N 2.214 122.051 119.950 -0.188 0.000 2.601 66 F HA 0.343 4.866 4.527 -0.006 0.000 0.309 66 F C -2.113 173.489 175.800 -0.330 0.000 1.089 66 F CA -2.864 54.996 58.000 -0.234 0.000 0.940 66 F CB 1.911 40.746 39.000 -0.275 0.000 1.273 66 F HN 0.312 nan 8.300 nan 0.000 0.450 67 P HA 0.175 nan 4.420 nan 0.000 0.267 67 P C 0.563 177.792 177.300 -0.118 0.000 1.209 67 P CA 0.230 63.298 63.100 -0.054 0.000 0.763 67 P CB 0.530 32.245 31.700 0.025 0.000 0.816 68 M N 2.284 121.830 119.600 -0.090 0.000 2.229 68 M HA -0.123 4.352 4.480 -0.007 0.000 0.264 68 M C 0.971 177.405 176.300 0.224 0.000 1.063 68 M CA 1.446 56.775 55.300 0.048 0.000 1.114 68 M CB -0.580 32.097 32.600 0.129 0.000 1.387 68 M HN 0.441 nan 8.290 nan 0.000 0.420 69 M N -1.639 118.064 119.600 0.172 0.000 7.319 69 M HA -0.348 4.128 4.480 -0.007 0.000 0.097 69 M C 1.038 177.528 176.300 0.317 0.000 0.480 69 M CA 1.156 56.579 55.300 0.206 0.000 1.311 69 M CB -1.411 31.292 32.600 0.171 0.000 0.421 69 M HN -0.002 nan 8.290 nan 0.000 0.169 70 S N -0.622 115.209 115.700 0.217 0.000 2.547 70 S HA -0.074 4.392 4.470 -0.007 0.000 0.235 70 S C 1.440 176.065 174.600 0.041 0.000 0.980 70 S CA 1.371 59.647 58.200 0.126 0.000 0.941 70 S CB -0.430 62.778 63.200 0.012 0.000 0.763 70 S HN 0.634 nan 8.310 nan 0.000 0.532 71 T N 1.808 116.456 114.554 0.157 0.000 2.897 71 T HA -0.132 4.214 4.350 -0.007 0.000 0.271 71 T C 1.299 176.080 174.700 0.135 0.000 1.084 71 T CA 1.271 63.464 62.100 0.154 0.000 1.123 71 T CB -0.404 68.647 68.868 0.306 0.000 0.865 71 T HN 0.750 nan 8.240 nan 0.000 0.496 72 F N 0.798 120.788 119.950 0.066 0.000 2.558 72 F HA 0.277 4.800 4.527 -0.007 0.000 0.298 72 F C 1.786 177.594 175.800 0.013 0.000 1.119 72 F CA 0.409 58.433 58.000 0.040 0.000 1.451 72 F CB -0.332 38.676 39.000 0.014 0.000 1.091 72 F HN -0.029 nan 8.300 nan 0.000 0.563 73 K N 0.802 120.661 120.400 -0.901 0.000 2.211 73 K HA -0.047 4.269 4.320 -0.007 0.000 0.203 73 K C 2.011 178.396 176.600 -0.357 0.000 1.050 73 K CA 1.161 56.928 56.287 -0.868 0.000 0.945 73 K CB -0.255 31.831 32.500 -0.689 0.000 0.732 73 K HN 0.272 nan 8.250 nan 0.000 0.451 74 V N 1.637 121.442 119.914 -0.180 0.000 2.427 74 V HA -0.218 3.898 4.120 -0.007 0.000 0.248 74 V C 2.043 178.139 176.094 0.004 0.000 1.051 74 V CA 1.518 63.790 62.300 -0.046 0.000 1.048 74 V CB -0.366 31.467 31.823 0.018 0.000 0.666 74 V HN 0.281 nan 8.190 nan 0.000 0.456 75 L N -0.812 120.432 121.223 0.036 0.000 2.056 75 L HA -0.157 4.178 4.340 -0.007 0.000 0.207 75 L C 2.490 179.381 176.870 0.036 0.000 1.078 75 L CA 1.174 56.082 54.840 0.113 0.000 0.749 75 L CB -0.771 41.407 42.059 0.198 0.000 0.901 75 L HN 0.340 nan 8.230 nan 0.000 0.433 76 L N 0.144 121.361 121.223 -0.011 0.000 1.990 76 L HA -0.264 4.071 4.340 -0.007 0.000 0.213 76 L C 2.498 179.283 176.870 -0.142 0.000 1.072 76 L CA 2.002 56.797 54.840 -0.075 0.000 0.755 76 L CB -0.749 41.249 42.059 -0.103 0.000 0.889 76 L HN 0.255 nan 8.230 nan 0.000 0.432 77 c N 0.170 118.693 118.600 -0.129 0.000 2.432 77 c HA 0.035 4.601 4.570 -0.007 0.000 0.282 77 c C 2.726 176.813 174.090 -0.004 0.000 1.388 77 c CA 0.395 56.677 56.329 -0.078 0.000 1.777 77 c CB -1.949 40.502 42.510 -0.098 0.000 1.882 77 c HN 0.802 nan 8.230 nan 0.000 0.520 78 G N 0.540 109.329 108.800 -0.017 0.000 2.402 78 G HA2 -0.018 3.938 3.960 -0.007 0.000 0.216 78 G HA3 -0.018 3.938 3.960 -0.007 0.000 0.216 78 G C 1.888 176.648 174.900 -0.234 0.000 1.162 78 G CA 0.930 46.035 45.100 0.009 0.000 0.777 78 G HN 0.572 nan 8.290 nan 0.000 0.539 79 A N 0.224 122.646 122.820 -0.663 0.000 1.908 79 A HA 0.022 4.338 4.320 -0.007 0.000 0.218 79 A C 2.610 179.917 177.584 -0.462 0.000 1.181 79 A CA 1.956 53.292 52.037 -1.168 0.000 0.627 79 A CB -0.691 17.681 19.000 -1.047 0.000 0.818 79 A HN 0.263 nan 8.150 nan 0.000 0.445 80 V N 0.013 119.781 119.914 -0.244 0.000 2.295 80 V HA -0.246 3.869 4.120 -0.007 0.000 0.246 80 V C 2.556 178.632 176.094 -0.031 0.000 1.049 80 V CA 1.946 64.184 62.300 -0.103 0.000 1.024 80 V CB -0.760 31.027 31.823 -0.061 0.000 0.648 80 V HN 0.572 nan 8.190 nan 0.000 0.447 81 L N -0.117 121.112 121.223 0.009 0.000 2.083 81 L HA -0.166 4.170 4.340 -0.007 0.000 0.209 81 L C 2.705 179.595 176.870 0.034 0.000 1.083 81 L CA 1.718 56.587 54.840 0.049 0.000 0.752 81 L CB -0.652 41.455 42.059 0.080 0.000 0.899 81 L HN 0.382 nan 8.230 nan 0.000 0.433 82 S N 0.047 115.760 115.700 0.021 0.000 2.356 82 S HA -0.187 4.279 4.470 -0.007 0.000 0.223 82 S C 2.150 176.783 174.600 0.055 0.000 1.032 82 S CA 1.309 59.556 58.200 0.080 0.000 1.005 82 S CB -0.054 63.259 63.200 0.189 0.000 0.867 82 S HN 0.344 nan 8.310 nan 0.000 0.449 83 R N 0.137 120.642 120.500 0.009 0.000 2.096 83 R HA 0.042 4.378 4.340 -0.007 0.000 0.235 83 R C 2.259 178.574 176.300 0.026 0.000 1.127 83 R CA 1.642 57.753 56.100 0.019 0.000 0.968 83 R CB -0.486 29.811 30.300 -0.003 0.000 0.861 83 R HN 0.459 nan 8.270 nan 0.000 0.440 84 I N 1.086 121.671 120.570 0.025 0.000 2.179 84 I HA -0.287 3.879 4.170 -0.007 0.000 0.242 84 I C 1.608 177.742 176.117 0.029 0.000 1.088 84 I CA 1.383 62.701 61.300 0.029 0.000 1.357 84 I CB -0.329 37.693 38.000 0.036 0.000 1.051 84 I HN 0.061 nan 8.210 nan 0.000 0.409 85 D N 1.033 121.452 120.400 0.033 0.000 2.158 85 D HA -0.182 4.454 4.640 -0.007 0.000 0.197 85 D C 1.894 178.213 176.300 0.033 0.000 0.995 85 D CA 1.674 55.694 54.000 0.032 0.000 0.846 85 D CB -0.164 40.661 40.800 0.041 0.000 0.941 85 D HN 0.416 nan 8.370 nan 0.000 0.456 86 A N -0.868 121.975 122.820 0.038 0.000 2.379 86 A HA 0.492 4.808 4.320 -0.007 0.000 0.236 86 A C 1.650 179.253 177.584 0.032 0.000 1.272 86 A CA 0.768 52.827 52.037 0.038 0.000 0.886 86 A CB -0.145 18.884 19.000 0.049 0.000 0.962 86 A HN 0.213 nan 8.150 nan 0.000 0.504 87 G N -0.739 108.078 108.800 0.028 0.000 2.148 87 G HA2 -0.340 3.616 3.960 -0.007 0.000 0.254 87 G HA3 -0.340 3.616 3.960 -0.007 0.000 0.254 87 G C 0.694 175.610 174.900 0.026 0.000 0.981 87 G CA 0.758 45.873 45.100 0.025 0.000 0.670 87 G HN 0.578 nan 8.290 nan 0.000 0.528 88 Q N -0.800 119.018 119.800 0.028 0.000 2.398 88 Q HA 0.320 4.656 4.340 -0.007 0.000 0.204 88 Q C 0.888 176.903 176.000 0.026 0.000 0.932 88 Q CA 1.219 57.039 55.803 0.028 0.000 0.916 88 Q CB 0.463 29.220 28.738 0.031 0.000 1.024 88 Q HN 0.566 nan 8.270 nan 0.000 0.504 89 E N -0.142 120.073 120.200 0.025 0.000 2.390 89 E HA 0.258 4.604 4.350 -0.007 0.000 0.277 89 E C -1.779 174.838 176.600 0.027 0.000 0.939 89 E CA -0.502 55.913 56.400 0.024 0.000 0.769 89 E CB 1.512 31.224 29.700 0.019 0.000 1.251 89 E HN -0.143 nan 8.360 nan 0.000 0.450 90 Q N 2.571 122.389 119.800 0.029 0.000 2.330 90 Q HA 0.429 4.765 4.340 -0.007 0.000 0.269 90 Q C 0.393 176.415 176.000 0.037 0.000 1.022 90 Q CA -0.274 55.547 55.803 0.030 0.000 0.796 90 Q CB 1.921 30.675 28.738 0.027 0.000 1.271 90 Q HN 0.631 nan 8.270 nan 0.000 0.450 91 L N 0.955 122.206 121.223 0.046 0.000 2.127 91 L HA -0.131 4.205 4.340 -0.007 0.000 0.211 91 L C 1.704 178.604 176.870 0.050 0.000 1.089 91 L CA 1.514 56.394 54.840 0.066 0.000 0.757 91 L CB -0.112 41.999 42.059 0.087 0.000 0.899 91 L HN 0.907 nan 8.230 nan 0.000 0.434 92 G N -0.682 108.139 108.800 0.036 0.000 2.813 92 G HA2 -0.094 3.861 3.960 -0.007 0.000 0.209 92 G HA3 -0.094 3.861 3.960 -0.007 0.000 0.209 92 G C 0.850 175.762 174.900 0.020 0.000 1.150 92 G CA -0.444 44.672 45.100 0.027 0.000 0.785 92 G HN 0.203 nan 8.290 nan 0.000 0.535 93 R N 0.702 121.215 120.500 0.023 0.000 2.522 93 R HA 0.225 4.561 4.340 -0.007 0.000 0.284 93 R C 0.140 176.444 176.300 0.008 0.000 1.032 93 R CA -0.471 55.642 56.100 0.022 0.000 1.049 93 R CB 0.315 30.631 30.300 0.027 0.000 0.956 93 R HN 0.143 nan 8.270 nan 0.000 0.422 94 R N 5.154 125.657 120.500 0.004 0.000 2.312 94 R HA 0.256 4.592 4.340 -0.007 0.000 0.311 94 R C -0.720 175.551 176.300 -0.048 0.000 1.004 94 R CA -0.606 55.466 56.100 -0.046 0.000 0.902 94 R CB 0.747 31.005 30.300 -0.069 0.000 1.073 94 R HN 0.482 nan 8.270 nan 0.000 0.457 95 I N 4.953 125.482 120.570 -0.068 0.000 2.354 95 I HA 0.267 4.433 4.170 -0.007 0.000 0.292 95 I C -0.034 176.063 176.117 -0.034 0.000 0.989 95 I CA -0.618 60.691 61.300 0.014 0.000 1.188 95 I CB 1.290 39.332 38.000 0.070 0.000 1.342 95 I HN 0.617 nan 8.210 nan 0.000 0.457 96 H N 7.042 126.192 119.070 0.133 0.000 2.467 96 H HA 0.452 5.004 4.556 -0.007 0.000 0.326 96 H C -0.767 174.640 175.328 0.130 0.000 1.094 96 H CA -0.076 56.005 56.048 0.056 0.000 1.253 96 H CB 1.590 31.351 29.762 -0.002 0.000 1.439 96 H HN 0.535 nan 8.280 nan 0.000 0.479 97 Y N -0.134 120.235 120.300 0.115 0.000 2.790 97 Y HA 0.598 5.144 4.550 -0.007 0.000 0.323 97 Y C -0.184 175.755 175.900 0.065 0.000 1.230 97 Y CA -1.300 56.842 58.100 0.071 0.000 1.121 97 Y CB 0.828 39.314 38.460 0.043 0.000 1.328 97 Y HN 0.491 nan 8.280 nan 0.000 0.514 98 S N -0.847 114.963 115.700 0.183 0.000 2.704 98 S HA 0.270 4.735 4.470 -0.007 0.000 0.296 98 S C 0.301 174.976 174.600 0.125 0.000 1.138 98 S CA -0.823 57.421 58.200 0.073 0.000 0.875 98 S CB 1.892 65.119 63.200 0.045 0.000 1.151 98 S HN 0.735 nan 8.310 nan 0.000 0.500 99 Q N 1.006 120.845 119.800 0.065 0.000 2.173 99 Q HA -0.228 4.108 4.340 -0.007 0.000 0.208 99 Q C 1.701 177.737 176.000 0.061 0.000 0.989 99 Q CA 2.270 58.112 55.803 0.064 0.000 0.872 99 Q CB -0.848 27.908 28.738 0.030 0.000 0.909 99 Q HN 0.862 nan 8.270 nan 0.000 0.420 100 N N 0.974 119.702 118.700 0.046 0.000 2.272 100 N HA -0.155 4.581 4.740 -0.007 0.000 0.185 100 N C 0.968 176.494 175.510 0.026 0.000 1.014 100 N CA 1.346 54.411 53.050 0.025 0.000 0.870 100 N CB 0.003 38.497 38.487 0.011 0.000 0.975 100 N HN 0.168 nan 8.380 nan 0.000 0.433 101 D N -0.307 120.132 120.400 0.064 0.000 2.277 101 D HA -0.020 4.616 4.640 -0.007 0.000 0.208 101 D C 0.154 176.481 176.300 0.044 0.000 0.962 101 D CA 0.225 54.258 54.000 0.054 0.000 0.865 101 D CB 0.144 41.007 40.800 0.104 0.000 0.939 101 D HN 0.336 nan 8.370 nan 0.000 0.510 102 L N 1.738 123.003 121.223 0.069 0.000 2.410 102 L HA 0.100 4.436 4.340 -0.007 0.000 0.273 102 L C 0.404 177.292 176.870 0.031 0.000 1.152 102 L CA -0.278 54.597 54.840 0.058 0.000 0.855 102 L CB 0.958 43.063 42.059 0.076 0.000 1.129 102 L HN -0.159 nan 8.230 nan 0.000 0.463 103 V N 0.129 120.062 119.914 0.031 0.000 3.074 103 V HA 0.444 4.560 4.120 -0.007 0.000 0.314 103 V C -0.114 175.992 176.094 0.021 0.000 1.117 103 V CA -1.152 61.165 62.300 0.029 0.000 1.014 103 V CB 1.722 33.576 31.823 0.052 0.000 1.057 103 V HN 0.780 nan 8.190 nan 0.000 0.438 104 E N 1.153 121.348 120.200 -0.008 0.000 2.708 104 E HA -0.058 4.288 4.350 -0.007 0.000 0.260 104 E C -1.053 175.555 176.600 0.014 0.000 0.937 104 E CA 0.822 57.165 56.400 -0.095 0.000 0.953 104 E CB -0.248 29.383 29.700 -0.116 0.000 0.915 104 E HN 0.834 nan 8.360 nan 0.000 0.487 105 Y N 1.366 121.681 120.300 0.025 0.000 3.016 105 Y HA -0.220 4.326 4.550 -0.006 0.000 0.152 105 Y C -0.262 175.647 175.900 0.015 0.000 1.832 105 Y CA 0.449 58.562 58.100 0.021 0.000 0.998 105 Y CB -1.541 36.933 38.460 0.024 0.000 1.507 105 Y HN 0.341 nan 8.280 nan 0.000 0.378 106 S N 0.817 116.594 115.700 0.129 0.000 2.327 106 S HA 0.161 4.627 4.470 -0.007 0.000 0.203 106 S C -1.206 173.439 174.600 0.076 0.000 1.326 106 S CA -0.610 57.641 58.200 0.084 0.000 1.248 106 S CB 0.687 63.922 63.200 0.058 0.000 1.199 106 S HN 0.368 nan 8.310 nan 0.000 0.422 107 P HA -0.082 nan 4.420 nan 0.000 0.216 107 P C 1.299 178.639 177.300 0.067 0.000 1.150 107 P CA 1.008 64.149 63.100 0.068 0.000 0.837 107 P CB 0.096 31.836 31.700 0.067 0.000 0.786 108 V N 0.464 120.424 119.914 0.076 0.000 2.426 108 V HA -0.121 3.994 4.120 -0.007 0.000 0.242 108 V C 2.875 179.087 176.094 0.197 0.000 1.036 108 V CA 2.384 64.759 62.300 0.126 0.000 1.044 108 V CB -2.065 29.818 31.823 0.100 0.000 0.688 108 V HN 0.220 nan 8.190 nan 0.000 0.462 109 T N -1.442 113.192 114.554 0.132 0.000 2.833 109 T HA -0.235 4.111 4.350 -0.007 0.000 0.269 109 T C 1.785 176.654 174.700 0.283 0.000 1.054 109 T CA 1.550 63.760 62.100 0.183 0.000 1.135 109 T CB -0.335 68.498 68.868 -0.058 0.000 0.869 109 T HN 0.445 nan 8.240 nan 0.000 0.466 110 E N 1.599 121.898 120.200 0.165 0.000 2.153 110 E HA -0.168 4.178 4.350 -0.007 0.000 0.194 110 E C 2.223 178.874 176.600 0.084 0.000 0.988 110 E CA 0.969 57.447 56.400 0.130 0.000 0.811 110 E CB -0.269 29.476 29.700 0.075 0.000 0.746 110 E HN 0.473 nan 8.360 nan 0.000 0.466 111 K N 0.162 120.589 120.400 0.045 0.000 2.097 111 K HA -0.143 4.173 4.320 -0.007 0.000 0.205 111 K C 0.748 177.229 176.600 -0.198 0.000 1.050 111 K CA 1.087 57.313 56.287 -0.102 0.000 0.938 111 K CB -0.182 32.215 32.500 -0.170 0.000 0.718 111 K HN 0.249 nan 8.250 nan 0.000 0.442 112 H N 0.089 119.213 119.070 0.091 0.000 2.507 112 H HA 0.075 4.627 4.556 -0.007 0.000 0.294 112 H C 0.987 176.311 175.328 -0.007 0.000 1.064 112 H CA -0.323 55.764 56.048 0.066 0.000 1.138 112 H CB 0.524 30.350 29.762 0.106 0.000 1.515 112 H HN 0.038 nan 8.280 nan 0.000 0.547 113 L N 0.852 122.100 121.223 0.042 0.000 2.081 113 L HA -0.210 4.126 4.340 -0.007 0.000 0.212 113 L C 2.245 178.983 176.870 -0.221 0.000 1.080 113 L CA 2.161 56.894 54.840 -0.177 0.000 0.754 113 L CB -0.556 41.474 42.059 -0.048 0.000 0.893 113 L HN 0.447 nan 8.230 nan 0.000 0.433 114 T N -3.446 111.057 114.554 -0.084 0.000 2.852 114 T HA -0.095 4.251 4.350 -0.007 0.000 0.256 114 T C 1.504 176.206 174.700 0.004 0.000 1.038 114 T CA 0.749 62.821 62.100 -0.046 0.000 1.141 114 T CB -0.640 68.216 68.868 -0.020 0.000 0.869 114 T HN 0.558 nan 8.240 nan 0.000 0.439 115 D N 1.644 122.063 120.400 0.032 0.000 2.323 115 D HA 0.254 4.890 4.640 -0.007 0.000 0.209 115 D C 1.377 177.663 176.300 -0.023 0.000 0.973 115 D CA 0.672 54.716 54.000 0.074 0.000 0.874 115 D CB -0.619 40.243 40.800 0.104 0.000 0.930 115 D HN 0.712 nan 8.370 nan 0.000 0.521 116 G N 0.409 109.136 108.800 -0.122 0.000 2.741 116 G HA2 -0.140 3.816 3.960 -0.007 0.000 0.222 116 G HA3 -0.140 3.816 3.960 -0.007 0.000 0.222 116 G C -0.754 174.129 174.900 -0.028 0.000 1.364 116 G CA -0.084 44.888 45.100 -0.212 0.000 0.866 116 G HN 0.260 nan 8.290 nan 0.000 0.555 117 M N 0.538 120.142 119.600 0.006 0.000 2.421 117 M HA 0.463 4.939 4.480 -0.007 0.000 0.287 117 M C 0.544 176.804 176.300 -0.066 0.000 1.183 117 M CA -0.320 54.946 55.300 -0.057 0.000 0.916 117 M CB 2.690 35.277 32.600 -0.022 0.000 1.701 117 M HN 1.140 nan 8.290 nan 0.000 0.470 118 T N -1.075 113.433 114.554 -0.076 0.000 2.828 118 T HA 0.300 4.646 4.350 -0.007 0.000 0.290 118 T C 1.144 175.823 174.700 -0.035 0.000 1.019 118 T CA -0.873 61.202 62.100 -0.041 0.000 1.031 118 T CB 0.891 69.747 68.868 -0.020 0.000 1.001 118 T HN 0.418 nan 8.240 nan 0.000 0.531 119 V N 1.331 121.237 119.914 -0.013 0.000 2.324 119 V HA -0.195 3.921 4.120 -0.007 0.000 0.250 119 V C 2.981 179.067 176.094 -0.013 0.000 1.060 119 V CA 2.357 64.647 62.300 -0.016 0.000 1.042 119 V CB -1.066 30.764 31.823 0.010 0.000 0.650 119 V HN 0.950 nan 8.190 nan 0.000 0.450 120 R N -0.010 120.523 120.500 0.054 0.000 2.081 120 R HA -0.187 4.149 4.340 -0.007 0.000 0.235 120 R C 2.275 178.610 176.300 0.059 0.000 1.131 120 R CA 1.899 58.101 56.100 0.170 0.000 0.960 120 R CB -0.183 30.235 30.300 0.197 0.000 0.856 120 R HN 0.620 nan 8.270 nan 0.000 0.436 121 E N 0.267 120.459 120.200 -0.013 0.000 2.150 121 E HA -0.157 4.189 4.350 -0.007 0.000 0.193 121 E C 2.028 178.534 176.600 -0.156 0.000 0.985 121 E CA 1.045 57.400 56.400 -0.076 0.000 0.814 121 E CB 0.021 29.652 29.700 -0.115 0.000 0.752 121 E HN 0.366 nan 8.360 nan 0.000 0.466 122 L N -0.040 121.082 121.223 -0.169 0.000 2.072 122 L HA -0.179 4.156 4.340 -0.007 0.000 0.205 122 L C 2.499 179.173 176.870 -0.326 0.000 1.079 122 L CA 0.634 55.348 54.840 -0.209 0.000 0.752 122 L CB -0.260 41.699 42.059 -0.166 0.000 0.906 122 L HN 0.284 nan 8.230 nan 0.000 0.436 123 c N -1.349 116.965 118.600 -0.476 0.000 2.457 123 c HA -0.135 4.431 4.570 -0.007 0.000 0.278 123 c C 3.344 176.777 174.090 -1.096 0.000 1.309 123 c CA 1.206 57.025 56.329 -0.850 0.000 1.735 123 c CB -0.419 41.322 42.510 -1.282 0.000 1.992 123 c HN 0.573 nan 8.230 nan 0.000 0.493 124 S N 0.761 115.874 115.700 -0.978 0.000 2.359 124 S HA -0.166 4.300 4.470 -0.007 0.000 0.224 124 S C 2.046 176.424 174.600 -0.371 0.000 1.035 124 S CA 1.876 59.669 58.200 -0.679 0.000 1.018 124 S CB -0.330 62.781 63.200 -0.149 0.000 0.876 124 S HN 0.618 nan 8.310 nan 0.000 0.448 125 A N 1.346 124.006 122.820 -0.266 0.000 1.902 125 A HA 0.225 4.541 4.320 -0.007 0.000 0.217 125 A C 2.490 179.959 177.584 -0.192 0.000 1.181 125 A CA 1.879 53.815 52.037 -0.168 0.000 0.623 125 A CB -1.430 17.503 19.000 -0.112 0.000 0.818 125 A HN 0.788 nan 8.150 nan 0.000 0.443 126 A N -0.108 122.555 122.820 -0.263 0.000 1.883 126 A HA -0.105 4.211 4.320 -0.007 0.000 0.217 126 A C 2.135 179.563 177.584 -0.259 0.000 1.186 126 A CA 1.732 53.612 52.037 -0.260 0.000 0.624 126 A CB -0.543 18.270 19.000 -0.312 0.000 0.822 126 A HN 0.514 nan 8.150 nan 0.000 0.444 127 I N -0.611 119.775 120.570 -0.306 0.000 2.339 127 I HA -0.127 4.039 4.170 -0.007 0.000 0.245 127 I C 2.753 178.793 176.117 -0.129 0.000 1.096 127 I CA 1.636 62.807 61.300 -0.214 0.000 1.408 127 I CB -0.432 37.448 38.000 -0.200 0.000 1.092 127 I HN 0.516 nan 8.210 nan 0.000 0.423 128 T N -1.549 112.931 114.554 -0.124 0.000 3.014 128 T HA 0.037 4.383 4.350 -0.007 0.000 0.263 128 T C 1.542 176.208 174.700 -0.056 0.000 1.078 128 T CA 0.669 62.736 62.100 -0.055 0.000 1.135 128 T CB 0.169 69.032 68.868 -0.010 0.000 0.895 128 T HN 0.073 nan 8.240 nan 0.000 0.480 129 M N 0.185 119.740 119.600 -0.076 0.000 2.292 129 M HA 0.420 4.895 4.480 -0.007 0.000 0.286 129 M C 1.120 177.380 176.300 -0.067 0.000 1.002 129 M CA 0.059 55.326 55.300 -0.055 0.000 1.029 129 M CB 0.003 32.583 32.600 -0.034 0.000 1.537 129 M HN 0.352 nan 8.290 nan 0.000 0.543 130 S N 2.429 118.072 115.700 -0.096 0.000 3.521 130 S HA -0.136 4.330 4.470 -0.007 0.000 0.328 130 S C 0.162 174.723 174.600 -0.065 0.000 1.165 130 S CA 0.491 58.631 58.200 -0.101 0.000 0.941 130 S CB -1.306 61.831 63.200 -0.104 0.000 0.951 130 S HN 0.644 nan 8.310 nan 0.000 0.539 131 D N 0.867 121.232 120.400 -0.058 0.000 2.426 131 D HA 0.056 4.691 4.640 -0.007 0.000 0.261 131 D C 1.200 177.495 176.300 -0.008 0.000 1.245 131 D CA 0.504 54.493 54.000 -0.018 0.000 0.917 131 D CB -0.066 40.710 40.800 -0.041 0.000 1.123 131 D HN 0.651 nan 8.370 nan 0.000 0.508 132 N N 1.633 120.367 118.700 0.058 0.000 2.188 132 N HA -0.122 4.614 4.740 -0.007 0.000 0.184 132 N C 1.466 177.016 175.510 0.067 0.000 1.018 132 N CA 0.996 54.101 53.050 0.091 0.000 0.858 132 N CB 0.284 38.863 38.487 0.153 0.000 0.989 132 N HN 0.361 nan 8.380 nan 0.000 0.426 133 T N 0.578 115.146 114.554 0.024 0.000 2.746 133 T HA -0.090 4.256 4.350 -0.007 0.000 0.267 133 T C 2.035 176.678 174.700 -0.094 0.000 1.039 133 T CA 1.120 63.201 62.100 -0.032 0.000 1.142 133 T CB -0.292 68.524 68.868 -0.086 0.000 0.866 133 T HN 0.304 nan 8.240 nan 0.000 0.444 134 A N 1.548 124.297 122.820 -0.118 0.000 1.908 134 A HA 0.066 4.381 4.320 -0.007 0.000 0.218 134 A C 2.644 180.168 177.584 -0.100 0.000 1.181 134 A CA 1.972 53.917 52.037 -0.153 0.000 0.627 134 A CB -1.141 17.764 19.000 -0.158 0.000 0.818 134 A HN 0.515 nan 8.150 nan 0.000 0.445 135 A N 0.113 122.898 122.820 -0.058 0.000 1.877 135 A HA -0.202 4.114 4.320 -0.007 0.000 0.216 135 A C 1.936 179.586 177.584 0.110 0.000 1.186 135 A CA 1.886 53.915 52.037 -0.012 0.000 0.620 135 A CB -0.663 18.347 19.000 0.017 0.000 0.822 135 A HN 0.537 nan 8.150 nan 0.000 0.443 136 N N 0.225 119.028 118.700 0.172 0.000 2.104 136 N HA -0.109 4.627 4.740 -0.007 0.000 0.190 136 N C 1.623 177.290 175.510 0.263 0.000 1.024 136 N CA 1.436 54.679 53.050 0.322 0.000 0.853 136 N CB -0.552 38.123 38.487 0.314 0.000 1.008 136 N HN 0.521 nan 8.380 nan 0.000 0.424 137 L N 0.324 121.596 121.223 0.081 0.000 2.046 137 L HA -0.112 4.223 4.340 -0.007 0.000 0.208 137 L C 2.174 179.075 176.870 0.051 0.000 1.077 137 L CA 0.823 55.683 54.840 0.032 0.000 0.747 137 L CB -0.427 41.568 42.059 -0.108 0.000 0.896 137 L HN 0.134 nan 8.230 nan 0.000 0.432 138 L N -0.734 120.495 121.223 0.011 0.000 2.093 138 L HA -0.210 4.126 4.340 -0.007 0.000 0.208 138 L C 2.508 179.390 176.870 0.021 0.000 1.085 138 L CA 0.995 55.827 54.840 -0.013 0.000 0.755 138 L CB -0.358 41.659 42.059 -0.071 0.000 0.904 138 L HN 0.250 nan 8.230 nan 0.000 0.435 139 L N -0.374 120.881 121.223 0.054 0.000 2.079 139 L HA -0.234 4.102 4.340 -0.007 0.000 0.210 139 L C 2.865 179.777 176.870 0.071 0.000 1.081 139 L CA 1.995 56.820 54.840 -0.025 0.000 0.752 139 L CB -0.748 41.164 42.059 -0.246 0.000 0.896 139 L HN 0.473 nan 8.230 nan 0.000 0.433 140 T N -3.209 111.503 114.554 0.263 0.000 2.904 140 T HA -0.181 4.165 4.350 -0.007 0.000 0.267 140 T C 1.947 176.733 174.700 0.142 0.000 1.059 140 T CA 1.533 63.807 62.100 0.291 0.000 1.137 140 T CB -0.607 68.434 68.868 0.287 0.000 0.879 140 T HN 0.504 nan 8.240 nan 0.000 0.467 141 T N 1.680 116.287 114.554 0.088 0.000 2.759 141 T HA -0.111 4.235 4.350 -0.007 0.000 0.269 141 T C 1.969 176.691 174.700 0.036 0.000 1.042 141 T CA 1.458 63.589 62.100 0.051 0.000 1.140 141 T CB -0.991 67.892 68.868 0.026 0.000 0.864 141 T HN 0.805 nan 8.240 nan 0.000 0.455 142 I N -2.505 118.077 120.570 0.020 0.000 3.860 142 I HA 0.600 4.765 4.170 -0.007 0.000 0.319 142 I C 1.581 177.710 176.117 0.020 0.000 1.279 142 I CA 0.207 61.508 61.300 0.001 0.000 1.220 142 I CB -0.188 37.785 38.000 -0.045 0.000 1.027 142 I HN 0.424 nan 8.210 nan 0.000 0.428 143 G N 0.779 109.608 108.800 0.048 0.000 2.154 143 G HA2 0.115 4.071 3.960 -0.007 0.000 0.186 143 G HA3 0.115 4.071 3.960 -0.007 0.000 0.186 143 G C 0.641 175.577 174.900 0.060 0.000 1.000 143 G CA -0.303 44.837 45.100 0.067 0.000 0.664 143 G HN 1.506 nan 8.290 nan 0.000 0.513 144 G N -1.014 107.776 108.800 -0.016 0.000 2.710 144 G HA2 0.182 4.138 3.960 -0.007 0.000 0.668 144 G HA3 0.182 4.138 3.960 -0.007 0.000 0.668 144 G C -0.977 173.719 174.900 -0.341 0.000 1.320 144 G CA 0.179 45.129 45.100 -0.250 0.000 0.860 144 G HN 0.526 nan 8.290 nan 0.000 0.538 145 P HA -0.099 nan 4.420 nan 0.000 0.216 145 P C 1.885 179.075 177.300 -0.184 0.000 1.150 145 P CA 2.027 64.886 63.100 -0.401 0.000 0.843 145 P CB 0.008 31.412 31.700 -0.493 0.000 0.787 146 K N -0.133 120.196 120.400 -0.117 0.000 2.063 146 K HA -0.202 4.114 4.320 -0.007 0.000 0.208 146 K C 1.820 178.410 176.600 -0.017 0.000 1.048 146 K CA 1.387 57.646 56.287 -0.048 0.000 0.928 146 K CB -0.172 32.318 32.500 -0.017 0.000 0.713 146 K HN -0.002 nan 8.250 nan 0.000 0.442 147 E N 0.519 120.710 120.200 -0.016 0.000 2.216 147 E HA -0.130 4.216 4.350 -0.007 0.000 0.192 147 E C 1.870 178.509 176.600 0.066 0.000 0.988 147 E CA 0.430 56.846 56.400 0.027 0.000 0.834 147 E CB -0.128 29.585 29.700 0.022 0.000 0.772 147 E HN 0.242 nan 8.360 nan 0.000 0.479 148 L N 1.144 122.382 121.223 0.024 0.000 2.056 148 L HA -0.082 4.254 4.340 -0.007 0.000 0.207 148 L C 2.016 178.984 176.870 0.163 0.000 1.078 148 L CA 1.837 56.727 54.840 0.084 0.000 0.749 148 L CB -0.951 41.120 42.059 0.021 0.000 0.901 148 L HN -0.019 nan 8.230 nan 0.000 0.433 149 T N 0.065 114.666 114.554 0.078 0.000 2.746 149 T HA -0.139 4.207 4.350 -0.007 0.000 0.267 149 T C 1.930 176.708 174.700 0.130 0.000 1.039 149 T CA 1.318 63.470 62.100 0.087 0.000 1.142 149 T CB -0.551 68.332 68.868 0.025 0.000 0.866 149 T HN 0.517 nan 8.240 nan 0.000 0.444 150 A N 1.315 124.202 122.820 0.112 0.000 1.877 150 A HA -0.059 4.257 4.320 -0.007 0.000 0.216 150 A C 2.005 179.698 177.584 0.182 0.000 1.186 150 A CA 1.513 53.623 52.037 0.122 0.000 0.620 150 A CB -1.077 17.972 19.000 0.083 0.000 0.822 150 A HN 0.483 nan 8.150 nan 0.000 0.443 151 F N 0.708 120.695 119.950 0.062 0.000 2.091 151 F HA -0.217 4.306 4.527 -0.007 0.000 0.299 151 F C 1.877 177.717 175.800 0.068 0.000 1.103 151 F CA 2.040 60.076 58.000 0.059 0.000 1.228 151 F CB -0.310 38.716 39.000 0.044 0.000 0.984 151 F HN 0.158 nan 8.300 nan 0.000 0.477 152 L N -0.876 120.386 121.223 0.065 0.000 2.056 152 L HA -0.202 4.134 4.340 -0.007 0.000 0.207 152 L C 2.516 179.348 176.870 -0.064 0.000 1.078 152 L CA 1.662 56.474 54.840 -0.046 0.000 0.749 152 L CB -1.118 41.004 42.059 0.105 0.000 0.901 152 L HN 0.220 nan 8.230 nan 0.000 0.433 153 H N 0.670 119.732 119.070 -0.014 0.000 2.319 153 H HA -0.197 4.355 4.556 -0.007 0.000 0.297 153 H C 2.032 177.369 175.328 0.016 0.000 1.097 153 H CA 2.405 58.498 56.048 0.075 0.000 1.285 153 H CB -0.017 29.820 29.762 0.125 0.000 1.368 153 H HN 0.332 nan 8.280 nan 0.000 0.495 154 N N -0.221 118.507 118.700 0.048 0.000 2.381 154 N HA -0.106 4.630 4.740 -0.007 0.000 0.182 154 N C 1.306 176.715 175.510 -0.168 0.000 1.025 154 N CA 1.030 54.065 53.050 -0.025 0.000 0.888 154 N CB -0.028 38.451 38.487 -0.014 0.000 0.965 154 N HN 0.570 nan 8.380 nan 0.000 0.438 155 M N -2.072 117.348 119.600 -0.299 0.000 2.530 155 M HA 0.378 4.854 4.480 -0.007 0.000 0.231 155 M C 0.786 176.916 176.300 -0.284 0.000 1.180 155 M CA 0.281 55.399 55.300 -0.304 0.000 0.985 155 M CB 0.565 32.912 32.600 -0.422 0.000 1.623 155 M HN 0.038 nan 8.290 nan 0.000 0.475 156 G N 0.650 109.227 108.800 -0.371 0.000 2.176 156 G HA2 -0.236 3.720 3.960 -0.007 0.000 0.232 156 G HA3 -0.236 3.720 3.960 -0.007 0.000 0.232 156 G C -0.450 174.034 174.900 -0.693 0.000 0.986 156 G CA 0.167 44.943 45.100 -0.540 0.000 0.643 156 G HN 0.607 nan 8.290 nan 0.000 0.522 157 D N 0.559 120.673 120.400 -0.478 0.000 2.411 157 D HA 0.420 5.056 4.640 -0.007 0.000 0.225 157 D C 0.734 176.893 176.300 -0.234 0.000 1.156 157 D CA -0.517 53.303 54.000 -0.301 0.000 0.874 157 D CB 0.087 40.810 40.800 -0.127 0.000 1.034 157 D HN 0.328 nan 8.370 nan 0.000 0.502 158 H N 2.598 121.617 119.070 -0.084 0.000 2.505 158 H HA 0.168 4.720 4.556 -0.007 0.000 0.289 158 H C 1.184 176.532 175.328 0.034 0.000 1.052 158 H CA 0.004 56.040 56.048 -0.021 0.000 1.156 158 H CB 0.661 30.383 29.762 -0.066 0.000 1.507 158 H HN 0.234 nan 8.280 nan 0.000 0.548 159 V N -0.245 119.727 119.914 0.096 0.000 2.854 159 V HA -0.008 4.108 4.120 -0.007 0.000 0.236 159 V C 0.906 177.030 176.094 0.049 0.000 1.157 159 V CA 0.562 62.900 62.300 0.064 0.000 1.187 159 V CB 0.061 31.905 31.823 0.036 0.000 0.949 159 V HN 0.202 nan 8.190 nan 0.000 0.488 160 T N 4.492 119.073 114.554 0.045 0.000 2.908 160 T HA 0.284 4.630 4.350 -0.007 0.000 0.301 160 T C -0.042 174.683 174.700 0.042 0.000 1.019 160 T CA 0.402 62.527 62.100 0.042 0.000 1.152 160 T CB -0.164 68.740 68.868 0.060 0.000 0.966 160 T HN 0.636 nan 8.240 nan 0.000 0.540 161 R N 1.794 122.299 120.500 0.009 0.000 2.548 161 R HA 0.665 5.001 4.340 -0.007 0.000 0.280 161 R C -1.961 174.298 176.300 -0.067 0.000 1.061 161 R CA -1.121 54.971 56.100 -0.013 0.000 0.915 161 R CB 0.908 31.199 30.300 -0.014 0.000 1.210 161 R HN 0.407 nan 8.270 nan 0.000 0.442 162 L N 2.232 123.392 121.223 -0.104 0.000 2.322 162 L HA 0.462 4.797 4.340 -0.007 0.000 0.281 162 L C -0.741 176.008 176.870 -0.202 0.000 1.014 162 L CA 0.202 54.912 54.840 -0.217 0.000 0.815 162 L CB 1.906 43.769 42.059 -0.327 0.000 1.247 162 L HN 0.844 nan 8.230 nan 0.000 0.421 163 D N 2.104 122.383 120.400 -0.202 0.000 2.482 163 D HA 0.240 4.876 4.640 -0.007 0.000 0.251 163 D C 0.012 176.222 176.300 -0.151 0.000 1.073 163 D CA 0.273 54.187 54.000 -0.144 0.000 0.892 163 D CB 0.521 41.272 40.800 -0.082 0.000 1.202 163 D HN 0.396 nan 8.370 nan 0.000 0.496 164 R N -0.628 119.763 120.500 -0.182 0.000 2.939 164 R HA 0.558 4.893 4.340 -0.007 0.000 0.254 164 R C -1.089 175.090 176.300 -0.202 0.000 1.123 164 R CA -0.904 55.153 56.100 -0.071 0.000 1.020 164 R CB 1.261 31.577 30.300 0.027 0.000 1.206 164 R HN -0.066 nan 8.270 nan 0.000 0.491 165 W N 0.319 121.573 121.300 -0.077 0.000 2.367 165 W HA 0.315 4.971 4.660 -0.007 0.000 0.369 165 W C 0.269 176.777 176.519 -0.018 0.000 1.276 165 W CA -0.555 56.762 57.345 -0.047 0.000 1.415 165 W CB 0.343 29.797 29.460 -0.010 0.000 1.306 165 W HN 0.153 nan 8.180 nan 0.000 0.669 166 E N 2.263 122.641 120.200 0.296 0.000 2.373 166 E HA 0.052 4.398 4.350 -0.007 0.000 0.267 166 E C -1.536 175.173 176.600 0.182 0.000 1.032 166 E CA -1.133 55.397 56.400 0.217 0.000 0.889 166 E CB 0.893 30.729 29.700 0.226 0.000 0.984 166 E HN 0.147 nan 8.360 nan 0.000 0.425 167 P HA 0.124 nan 4.420 nan 0.000 0.267 167 P C 0.353 177.717 177.300 0.106 0.000 1.289 167 P CA 0.216 63.396 63.100 0.132 0.000 0.866 167 P CB 0.652 32.423 31.700 0.120 0.000 1.309 168 E N 1.139 121.397 120.200 0.095 0.000 2.118 168 E HA -0.158 4.188 4.350 -0.007 0.000 0.195 168 E C 1.864 178.491 176.600 0.046 0.000 0.992 168 E CA 1.207 57.648 56.400 0.068 0.000 0.804 168 E CB -1.248 28.494 29.700 0.071 0.000 0.741 168 E HN 0.281 nan 8.360 nan 0.000 0.458 169 L N -0.200 121.040 121.223 0.028 0.000 2.450 169 L HA -0.109 4.227 4.340 -0.007 0.000 0.225 169 L C 1.064 177.939 176.870 0.008 0.000 1.145 169 L CA 1.584 56.407 54.840 -0.029 0.000 0.801 169 L CB -0.495 41.482 42.059 -0.138 0.000 0.924 169 L HN -0.002 nan 8.230 nan 0.000 0.447 170 N N 0.415 119.146 118.700 0.051 0.000 2.398 170 N HA -0.033 4.703 4.740 -0.007 0.000 0.188 170 N C 1.264 176.809 175.510 0.059 0.000 1.122 170 N CA 0.534 53.626 53.050 0.069 0.000 0.866 170 N CB 0.068 38.614 38.487 0.098 0.000 0.970 170 N HN 0.661 nan 8.380 nan 0.000 0.462 171 E N 1.279 121.506 120.200 0.044 0.000 2.153 171 E HA -0.055 4.291 4.350 -0.007 0.000 0.194 171 E C 0.699 177.319 176.600 0.033 0.000 0.988 171 E CA 0.739 57.161 56.400 0.038 0.000 0.811 171 E CB -0.068 29.649 29.700 0.028 0.000 0.746 171 E HN 0.290 nan 8.360 nan 0.000 0.466 172 A N 0.945 123.781 122.820 0.027 0.000 2.783 172 A HA -0.228 4.088 4.320 -0.007 0.000 0.292 172 A C 0.321 177.913 177.584 0.014 0.000 1.495 172 A CA 0.367 52.419 52.037 0.024 0.000 0.787 172 A CB -2.540 16.489 19.000 0.048 0.000 1.017 172 A HN 0.302 nan 8.150 nan 0.000 0.516 173 I N 0.380 120.953 120.570 0.005 0.000 2.741 173 I HA 0.062 4.228 4.170 -0.007 0.000 0.288 173 I C -1.590 174.519 176.117 -0.013 0.000 1.192 173 I CA -1.205 60.095 61.300 -0.001 0.000 1.426 173 I CB 0.223 38.221 38.000 -0.003 0.000 1.367 173 I HN 0.163 nan 8.210 nan 0.000 0.563 174 P HA -0.048 nan 4.420 nan 0.000 0.260 174 P C 0.020 177.299 177.300 -0.034 0.000 1.172 174 P CA 0.547 63.632 63.100 -0.024 0.000 0.760 174 P CB 0.220 31.912 31.700 -0.015 0.000 0.773 175 N N -0.572 118.095 118.700 -0.054 0.000 2.936 175 N HA -0.187 4.549 4.740 -0.007 0.000 0.236 175 N C -0.048 175.431 175.510 -0.051 0.000 0.930 175 N CA 1.133 54.149 53.050 -0.057 0.000 0.966 175 N CB -1.503 36.958 38.487 -0.042 0.000 1.090 175 N HN 0.502 nan 8.380 nan 0.000 0.592 176 D N 1.462 121.835 120.400 -0.046 0.000 2.317 176 D HA 0.173 4.809 4.640 -0.007 0.000 0.252 176 D C 0.872 177.142 176.300 -0.051 0.000 1.174 176 D CA 0.208 54.184 54.000 -0.040 0.000 0.866 176 D CB 0.605 41.388 40.800 -0.028 0.000 1.127 176 D HN 0.186 nan 8.370 nan 0.000 0.467 177 E N 2.389 122.559 120.200 -0.049 0.000 2.474 177 E HA 0.056 4.402 4.350 -0.007 0.000 0.194 177 E C 0.287 176.856 176.600 -0.051 0.000 1.041 177 E CA -0.149 56.218 56.400 -0.055 0.000 0.874 177 E CB 0.508 30.179 29.700 -0.049 0.000 0.914 177 E HN 0.285 nan 8.360 nan 0.000 0.498 178 R N 2.084 122.556 120.500 -0.047 0.000 2.640 178 R HA -0.048 4.287 4.340 -0.007 0.000 0.270 178 R C -0.130 176.129 176.300 -0.068 0.000 1.024 178 R CA 0.441 56.509 56.100 -0.053 0.000 1.085 178 R CB 0.118 30.391 30.300 -0.044 0.000 0.963 178 R HN 0.117 nan 8.270 nan 0.000 0.426 179 D N 0.127 120.472 120.400 -0.091 0.000 2.751 179 D HA -0.165 4.470 4.640 -0.007 0.000 0.233 179 D C -0.082 176.165 176.300 -0.088 0.000 1.149 179 D CA 1.681 55.611 54.000 -0.117 0.000 0.682 179 D CB -1.199 39.518 40.800 -0.138 0.000 1.068 179 D HN 0.729 nan 8.370 nan 0.000 0.429 180 T N -3.794 110.715 114.554 -0.076 0.000 2.940 180 T HA 0.718 5.064 4.350 -0.007 0.000 0.288 180 T C 0.107 174.766 174.700 -0.068 0.000 1.045 180 T CA -0.497 61.553 62.100 -0.084 0.000 1.018 180 T CB 3.367 72.186 68.868 -0.082 0.000 1.151 180 T HN 0.055 nan 8.240 nan 0.000 0.529 181 T N -0.134 114.363 114.554 -0.095 0.000 2.778 181 T HA 0.659 5.005 4.350 -0.007 0.000 0.293 181 T C -1.428 173.263 174.700 -0.015 0.000 1.144 181 T CA -0.917 61.159 62.100 -0.041 0.000 1.010 181 T CB 1.465 70.327 68.868 -0.011 0.000 1.325 181 T HN 0.727 nan 8.240 nan 0.000 0.515 182 M N 2.043 121.675 119.600 0.053 0.000 2.508 182 M HA 0.371 4.847 4.480 -0.007 0.000 0.327 182 M C -1.839 174.567 176.300 0.175 0.000 1.160 182 M CA -2.188 53.187 55.300 0.125 0.000 0.980 182 M CB 2.297 34.946 32.600 0.082 0.000 1.693 182 M HN 0.376 nan 8.290 nan 0.000 0.452 183 P HA -0.199 nan 4.420 nan 0.000 0.216 183 P C 1.452 178.818 177.300 0.109 0.000 1.154 183 P CA 1.071 64.302 63.100 0.219 0.000 0.865 183 P CB 0.207 31.993 31.700 0.145 0.000 0.789 184 V N -0.663 119.292 119.914 0.069 0.000 2.379 184 V HA -0.190 3.926 4.120 -0.007 0.000 0.245 184 V C 2.147 178.257 176.094 0.025 0.000 1.044 184 V CA 2.214 64.527 62.300 0.022 0.000 1.036 184 V CB -1.290 30.538 31.823 0.009 0.000 0.664 184 V HN 0.052 nan 8.190 nan 0.000 0.453 185 A N -0.499 122.346 122.820 0.041 0.000 1.873 185 A HA -0.238 4.077 4.320 -0.007 0.000 0.215 185 A C 2.159 179.771 177.584 0.046 0.000 1.186 185 A CA 2.383 54.436 52.037 0.027 0.000 0.616 185 A CB -0.652 18.366 19.000 0.029 0.000 0.823 185 A HN 0.556 nan 8.150 nan 0.000 0.442 186 M N 0.467 120.124 119.600 0.095 0.000 2.086 186 M HA -0.017 4.459 4.480 -0.007 0.000 0.261 186 M C 2.131 178.483 176.300 0.086 0.000 1.067 186 M CA 1.794 57.169 55.300 0.125 0.000 1.116 186 M CB -0.796 31.948 32.600 0.240 0.000 1.348 186 M HN 0.360 nan 8.290 nan 0.000 0.407 187 A N -1.196 121.662 122.820 0.063 0.000 1.908 187 A HA -0.172 4.144 4.320 -0.007 0.000 0.218 187 A C 2.259 179.853 177.584 0.016 0.000 1.181 187 A CA 2.421 54.474 52.037 0.027 0.000 0.627 187 A CB -1.458 17.538 19.000 -0.006 0.000 0.818 187 A HN 0.579 nan 8.150 nan 0.000 0.445 188 T N -0.523 114.035 114.554 0.005 0.000 2.737 188 T HA -0.099 4.247 4.350 -0.007 0.000 0.265 188 T C 2.053 176.748 174.700 -0.008 0.000 1.038 188 T CA 1.900 63.993 62.100 -0.011 0.000 1.144 188 T CB -0.477 68.374 68.868 -0.028 0.000 0.866 188 T HN 0.563 nan 8.240 nan 0.000 0.434 189 T N 2.375 116.932 114.554 0.004 0.000 2.684 189 T HA -0.061 4.285 4.350 -0.007 0.000 0.267 189 T C 1.871 176.596 174.700 0.043 0.000 1.036 189 T CA 0.973 63.082 62.100 0.014 0.000 1.148 189 T CB -0.439 68.450 68.868 0.036 0.000 0.863 189 T HN 0.126 nan 8.240 nan 0.000 0.436 190 L N 1.238 122.495 121.223 0.056 0.000 2.093 190 L HA 0.084 4.420 4.340 -0.007 0.000 0.208 190 L C 2.483 179.384 176.870 0.052 0.000 1.085 190 L CA 1.684 56.564 54.840 0.068 0.000 0.755 190 L CB -0.538 41.563 42.059 0.070 0.000 0.904 190 L HN 0.063 nan 8.230 nan 0.000 0.435 191 R N -0.278 120.241 120.500 0.033 0.000 2.091 191 R HA -0.203 4.133 4.340 -0.007 0.000 0.238 191 R C 2.272 178.581 176.300 0.015 0.000 1.136 191 R CA 1.905 58.017 56.100 0.020 0.000 0.959 191 R CB -0.144 30.158 30.300 0.003 0.000 0.856 191 R HN 0.373 nan 8.270 nan 0.000 0.437 192 K N 0.202 120.607 120.400 0.008 0.000 2.097 192 K HA -0.122 4.194 4.320 -0.007 0.000 0.206 192 K C 2.121 178.735 176.600 0.025 0.000 1.049 192 K CA 1.367 57.654 56.287 0.000 0.000 0.933 192 K CB -0.105 32.381 32.500 -0.023 0.000 0.717 192 K HN 0.234 nan 8.250 nan 0.000 0.442 193 L N 0.604 121.858 121.223 0.052 0.000 2.109 193 L HA -0.129 4.207 4.340 -0.007 0.000 0.207 193 L C 2.065 178.974 176.870 0.066 0.000 1.086 193 L CA 0.964 55.855 54.840 0.085 0.000 0.760 193 L CB -0.189 41.943 42.059 0.122 0.000 0.910 193 L HN 0.172 nan 8.230 nan 0.000 0.437 194 L N -1.324 119.931 121.223 0.053 0.000 2.416 194 L HA 0.011 4.347 4.340 -0.007 0.000 0.216 194 L C 2.056 178.936 176.870 0.017 0.000 1.098 194 L CA 1.147 56.012 54.840 0.041 0.000 0.840 194 L CB -0.316 41.774 42.059 0.053 0.000 0.981 194 L HN 0.375 nan 8.230 nan 0.000 0.462 195 T N -4.712 109.849 114.554 0.010 0.000 2.986 195 T HA 0.234 4.580 4.350 -0.007 0.000 0.264 195 T C 0.950 175.646 174.700 -0.006 0.000 0.964 195 T CA 0.297 62.394 62.100 -0.005 0.000 0.895 195 T CB 0.272 69.134 68.868 -0.010 0.000 1.163 195 T HN 0.117 nan 8.240 nan 0.000 0.517 196 G N 0.715 109.515 108.800 -0.000 0.000 2.535 196 G HA2 0.447 4.403 3.960 -0.007 0.000 0.282 196 G HA3 0.447 4.403 3.960 -0.007 0.000 0.282 196 G C 0.283 175.183 174.900 -0.000 0.000 1.350 196 G CA -0.445 44.653 45.100 -0.004 0.000 1.039 196 G HN 0.209 nan 8.290 nan 0.000 0.509 197 E N -0.090 120.109 120.200 -0.002 0.000 2.476 197 E HA 0.051 4.397 4.350 -0.007 0.000 0.196 197 E C 2.115 178.723 176.600 0.013 0.000 1.029 197 E CA -0.523 55.879 56.400 0.003 0.000 0.896 197 E CB 0.376 30.074 29.700 -0.002 0.000 1.012 197 E HN 0.294 nan 8.360 nan 0.000 0.475 198 L N 0.325 121.559 121.223 0.018 0.000 2.043 198 L HA -0.064 4.271 4.340 -0.007 0.000 0.212 198 L C 0.660 177.568 176.870 0.064 0.000 1.075 198 L CA 1.588 56.450 54.840 0.036 0.000 0.752 198 L CB -0.203 41.878 42.059 0.038 0.000 0.891 198 L HN 0.069 nan 8.230 nan 0.000 0.432 199 L N -0.833 120.423 121.223 0.056 0.000 2.319 199 L HA 0.282 4.617 4.340 -0.007 0.000 0.267 199 L C 0.511 177.396 176.870 0.026 0.000 1.011 199 L CA -0.693 54.179 54.840 0.054 0.000 0.818 199 L CB 1.798 43.893 42.059 0.060 0.000 1.316 199 L HN 0.080 nan 8.230 nan 0.000 0.432 200 T N -1.747 112.817 114.554 0.017 0.000 2.788 200 T HA 0.196 4.541 4.350 -0.007 0.000 0.287 200 T C 1.105 175.799 174.700 -0.010 0.000 1.007 200 T CA -0.620 61.481 62.100 0.003 0.000 1.005 200 T CB 0.818 69.686 68.868 -0.001 0.000 1.012 200 T HN 0.320 nan 8.240 nan 0.000 0.530 201 L N 1.454 122.667 121.223 -0.016 0.000 2.079 201 L HA 0.041 4.377 4.340 -0.007 0.000 0.210 201 L C 3.026 179.872 176.870 -0.040 0.000 1.081 201 L CA 2.198 57.022 54.840 -0.027 0.000 0.752 201 L CB -1.648 40.394 42.059 -0.028 0.000 0.896 201 L HN 0.982 nan 8.230 nan 0.000 0.433 202 A N -1.488 121.308 122.820 -0.041 0.000 1.883 202 A HA -0.228 4.088 4.320 -0.007 0.000 0.217 202 A C 2.541 180.076 177.584 -0.082 0.000 1.186 202 A CA 2.220 54.222 52.037 -0.060 0.000 0.624 202 A CB -0.873 18.099 19.000 -0.048 0.000 0.822 202 A HN 0.407 nan 8.150 nan 0.000 0.444 203 S N -0.948 114.717 115.700 -0.057 0.000 2.402 203 S HA -0.104 4.361 4.470 -0.007 0.000 0.229 203 S C 2.074 176.636 174.600 -0.065 0.000 1.021 203 S CA 1.233 59.397 58.200 -0.061 0.000 0.974 203 S CB -0.256 62.938 63.200 -0.009 0.000 0.800 203 S HN 0.579 nan 8.310 nan 0.000 0.484 204 R N 1.032 121.508 120.500 -0.041 0.000 2.075 204 R HA -0.137 4.199 4.340 -0.007 0.000 0.232 204 R C 2.661 178.926 176.300 -0.057 0.000 1.126 204 R CA 1.553 57.636 56.100 -0.028 0.000 0.963 204 R CB -0.283 30.008 30.300 -0.015 0.000 0.858 204 R HN 0.592 nan 8.270 nan 0.000 0.435 205 Q N 0.349 120.099 119.800 -0.084 0.000 2.084 205 Q HA -0.249 4.087 4.340 -0.007 0.000 0.202 205 Q C 2.017 177.908 176.000 -0.182 0.000 0.978 205 Q CA 1.647 57.389 55.803 -0.101 0.000 0.844 205 Q CB -0.240 28.441 28.738 -0.096 0.000 0.898 205 Q HN 0.084 nan 8.270 nan 0.000 0.426 206 Q N 0.341 119.966 119.800 -0.291 0.000 2.050 206 Q HA -0.138 4.198 4.340 -0.007 0.000 0.202 206 Q C 1.909 177.517 176.000 -0.653 0.000 0.980 206 Q CA 1.607 57.045 55.803 -0.610 0.000 0.840 206 Q CB -0.454 27.848 28.738 -0.726 0.000 0.898 206 Q HN 0.506 nan 8.270 nan 0.000 0.424 207 L N -0.152 120.914 121.223 -0.262 0.000 2.017 207 L HA -0.070 4.266 4.340 -0.007 0.000 0.208 207 L C 2.074 178.994 176.870 0.083 0.000 1.073 207 L CA 1.700 56.566 54.840 0.043 0.000 0.745 207 L CB -0.654 41.467 42.059 0.104 0.000 0.894 207 L HN 0.384 nan 8.230 nan 0.000 0.432 208 I N -0.412 120.179 120.570 0.035 0.000 2.226 208 I HA -0.291 3.875 4.170 -0.007 0.000 0.245 208 I C 2.053 178.231 176.117 0.100 0.000 1.100 208 I CA 1.383 62.744 61.300 0.102 0.000 1.374 208 I CB -0.612 37.455 38.000 0.111 0.000 1.057 208 I HN 0.287 nan 8.210 nan 0.000 0.413 209 D N 0.180 120.580 120.400 0.000 0.000 2.117 209 D HA -0.192 4.443 4.640 -0.007 0.000 0.197 209 D C 1.957 178.291 176.300 0.057 0.000 0.987 209 D CA 1.087 55.080 54.000 -0.011 0.000 0.829 209 D CB -0.256 40.471 40.800 -0.122 0.000 0.961 209 D HN 0.335 nan 8.370 nan 0.000 0.460 210 W N 0.954 122.259 121.300 0.009 0.000 2.318 210 W HA -0.083 4.572 4.660 -0.008 0.000 0.313 210 W C 2.419 178.925 176.519 -0.020 0.000 1.221 210 W CA 0.649 57.987 57.345 -0.012 0.000 1.266 210 W CB -1.029 28.419 29.460 -0.020 0.000 1.150 210 W HN 0.097 nan 8.180 nan 0.000 0.496 211 M N -0.591 119.140 119.600 0.219 0.000 2.132 211 M HA -0.159 4.317 4.480 -0.007 0.000 0.263 211 M C 2.058 178.377 176.300 0.032 0.000 1.065 211 M CA 1.470 56.835 55.300 0.107 0.000 1.122 211 M CB -0.793 31.870 32.600 0.105 0.000 1.365 211 M HN -0.150 nan 8.290 nan 0.000 0.411 212 E N 0.942 121.150 120.200 0.013 0.000 2.160 212 E HA -0.166 4.180 4.350 -0.007 0.000 0.195 212 E C 1.526 178.086 176.600 -0.067 0.000 0.991 212 E CA 1.502 57.835 56.400 -0.111 0.000 0.810 212 E CB 0.076 29.711 29.700 -0.108 0.000 0.742 212 E HN 0.457 nan 8.360 nan 0.000 0.466 213 A N 1.114 123.942 122.820 0.013 0.000 2.278 213 A HA -0.027 4.289 4.320 -0.007 0.000 0.212 213 A C 0.543 178.137 177.584 0.017 0.000 1.213 213 A CA -0.039 52.014 52.037 0.026 0.000 0.840 213 A CB -0.194 18.854 19.000 0.079 0.000 0.866 213 A HN 0.084 nan 8.150 nan 0.000 0.489 214 D N 0.537 120.938 120.400 0.001 0.000 2.583 214 D HA -0.022 4.614 4.640 -0.007 0.000 0.232 214 D C 0.749 177.035 176.300 -0.024 0.000 1.128 214 D CA 0.605 54.596 54.000 -0.015 0.000 0.859 214 D CB 0.680 41.464 40.800 -0.027 0.000 1.169 214 D HN 0.070 nan 8.370 nan 0.000 0.481 215 K N 2.701 123.087 120.400 -0.024 0.000 2.374 215 K HA 0.077 4.393 4.320 -0.007 0.000 0.202 215 K C 0.825 177.408 176.600 -0.029 0.000 1.040 215 K CA 0.152 56.425 56.287 -0.022 0.000 1.085 215 K CB 0.710 33.202 32.500 -0.013 0.000 0.873 215 K HN 0.405 nan 8.250 nan 0.000 0.539 216 V N -2.926 116.965 119.914 -0.038 0.000 3.078 216 V HA 0.535 4.651 4.120 -0.007 0.000 0.344 216 V C 0.619 176.684 176.094 -0.047 0.000 1.409 216 V CA 0.032 62.305 62.300 -0.045 0.000 1.146 216 V CB 0.539 32.326 31.823 -0.058 0.000 1.126 216 V HN -0.017 nan 8.190 nan 0.000 0.513 217 A N 0.034 122.828 122.820 -0.043 0.000 2.606 217 A HA 0.671 4.987 4.320 -0.007 0.000 0.290 217 A C 1.768 179.328 177.584 -0.041 0.000 1.174 217 A CA 0.526 52.537 52.037 -0.043 0.000 0.958 217 A CB -0.066 18.908 19.000 -0.043 0.000 1.194 217 A HN 0.733 nan 8.150 nan 0.000 0.526 218 G N 1.546 110.323 108.800 -0.039 0.000 2.450 218 G HA2 -0.132 3.824 3.960 -0.007 0.000 0.220 218 G HA3 -0.132 3.824 3.960 -0.007 0.000 0.220 218 G C -0.462 174.414 174.900 -0.039 0.000 1.130 218 G CA 1.315 46.391 45.100 -0.039 0.000 0.760 218 G HN 0.510 nan 8.290 nan 0.000 0.557 219 P HA 0.191 nan 4.420 nan 0.000 0.245 219 P C 0.905 178.183 177.300 -0.037 0.000 1.212 219 P CA 0.274 63.353 63.100 -0.034 0.000 0.774 219 P CB 0.232 31.915 31.700 -0.028 0.000 0.999 220 L N -1.780 119.419 121.223 -0.040 0.000 2.644 220 L HA 0.238 4.574 4.340 -0.007 0.000 0.187 220 L C 2.109 178.951 176.870 -0.046 0.000 1.767 220 L CA -0.644 54.171 54.840 -0.041 0.000 3.065 220 L CB -1.004 41.031 42.059 -0.041 0.000 2.923 220 L HN -0.284 nan 8.230 nan 0.000 0.799 221 L N -0.147 121.052 121.223 -0.040 0.000 2.079 221 L HA -0.164 4.172 4.340 -0.007 0.000 0.210 221 L C 2.757 179.594 176.870 -0.054 0.000 1.081 221 L CA 1.323 56.141 54.840 -0.037 0.000 0.752 221 L CB -0.559 41.496 42.059 -0.007 0.000 0.896 221 L HN 0.409 nan 8.230 nan 0.000 0.433 222 R N 0.031 120.499 120.500 -0.053 0.000 2.127 222 R HA -0.153 4.183 4.340 -0.007 0.000 0.238 222 R C 2.551 178.806 176.300 -0.075 0.000 1.134 222 R CA 1.589 57.651 56.100 -0.063 0.000 0.975 222 R CB -0.420 29.845 30.300 -0.057 0.000 0.865 222 R HN 0.478 nan 8.270 nan 0.000 0.447 223 S N -0.213 115.446 115.700 -0.069 0.000 2.474 223 S HA -0.018 4.448 4.470 -0.007 0.000 0.235 223 S C 1.668 176.212 174.600 -0.093 0.000 0.997 223 S CA 0.918 59.075 58.200 -0.072 0.000 0.949 223 S CB 0.295 63.461 63.200 -0.057 0.000 0.766 223 S HN 0.337 nan 8.310 nan 0.000 0.517 224 A N -0.038 122.714 122.820 -0.114 0.000 2.431 224 A HA 0.564 4.880 4.320 -0.007 0.000 0.239 224 A C 0.371 177.813 177.584 -0.237 0.000 1.230 224 A CA -0.471 51.475 52.037 -0.152 0.000 0.928 224 A CB -0.070 18.848 19.000 -0.136 0.000 1.006 224 A HN 0.464 nan 8.150 nan 0.000 0.520 225 L N 2.172 123.262 121.223 -0.221 0.000 2.369 225 L HA 0.384 4.719 4.340 -0.007 0.000 0.279 225 L C -2.383 174.278 176.870 -0.348 0.000 1.108 225 L CA -1.539 53.111 54.840 -0.315 0.000 0.852 225 L CB 0.402 42.364 42.059 -0.161 0.000 1.169 225 L HN 0.038 nan 8.230 nan 0.000 0.452 226 P HA 0.237 nan 4.420 nan 0.000 0.272 226 P C -0.967 176.229 177.300 -0.172 0.000 1.230 226 P CA -0.466 62.382 63.100 -0.420 0.000 0.788 226 P CB 0.575 31.917 31.700 -0.597 0.000 0.949 227 A N 1.590 124.379 122.820 -0.053 0.000 2.531 227 A HA 0.397 4.712 4.320 -0.007 0.000 0.236 227 A C 1.544 179.221 177.584 0.155 0.000 1.062 227 A CA 0.837 52.895 52.037 0.034 0.000 0.760 227 A CB -1.353 17.657 19.000 0.015 0.000 0.995 227 A HN 0.901 nan 8.150 nan 0.000 0.501 228 G N 0.261 109.148 108.800 0.146 0.000 2.253 228 G HA2 -0.246 3.710 3.960 -0.007 0.000 0.251 228 G HA3 -0.246 3.710 3.960 -0.007 0.000 0.251 228 G C 0.004 175.023 174.900 0.199 0.000 0.998 228 G CA 0.361 45.554 45.100 0.155 0.000 0.621 228 G HN 0.799 nan 8.290 nan 0.000 0.524 229 W N 0.672 121.941 121.300 -0.052 0.000 2.202 229 W HA 0.681 5.332 4.660 -0.014 0.000 0.332 229 W C 0.602 177.132 176.519 0.019 0.000 1.263 229 W CA -1.009 56.307 57.345 -0.049 0.000 1.223 229 W CB 0.173 29.559 29.460 -0.122 0.000 1.128 229 W HN 0.151 nan 8.180 nan 0.000 0.573 230 F N 4.762 124.758 119.950 0.075 0.000 2.379 230 F HA 0.646 5.167 4.527 -0.009 0.000 0.332 230 F C -0.517 175.340 175.800 0.096 0.000 1.096 230 F CA -0.885 57.145 58.000 0.050 0.000 1.105 230 F CB 0.458 39.450 39.000 -0.013 0.000 1.189 230 F HN 0.189 nan 8.300 nan 0.000 0.515 231 I N 4.490 124.641 120.570 -0.698 0.000 2.722 231 I HA 0.649 4.815 4.170 -0.007 0.000 0.292 231 I C -1.855 173.859 176.117 -0.672 0.000 1.267 231 I CA -0.578 60.490 61.300 -0.387 0.000 1.036 231 I CB 1.791 39.728 38.000 -0.105 0.000 1.281 231 I HN 0.796 nan 8.210 nan 0.000 0.423 232 A N 5.312 127.978 122.820 -0.257 0.000 2.343 232 A HA 0.825 5.141 4.320 -0.007 0.000 0.308 232 A C -1.584 176.005 177.584 0.009 0.000 1.092 232 A CA -0.353 51.622 52.037 -0.103 0.000 0.751 232 A CB 1.035 20.120 19.000 0.142 0.000 1.203 232 A HN 0.732 nan 8.150 nan 0.000 0.452 233 D N 0.753 121.148 120.400 -0.008 0.000 2.677 233 D HA 0.729 5.365 4.640 -0.007 0.000 0.298 233 D C -0.971 175.328 176.300 -0.002 0.000 1.250 233 D CA -0.644 53.358 54.000 0.004 0.000 0.888 233 D CB 1.133 41.926 40.800 -0.011 0.000 1.397 233 D HN 0.355 nan 8.370 nan 0.000 0.461 234 K N -0.159 120.235 120.400 -0.011 0.000 2.589 234 K HA 0.523 4.839 4.320 -0.007 0.000 0.253 234 K C -1.251 175.331 176.600 -0.029 0.000 0.974 234 K CA -0.318 55.956 56.287 -0.022 0.000 0.835 234 K CB 1.527 34.016 32.500 -0.018 0.000 1.272 234 K HN 0.634 nan 8.250 nan 0.000 0.444 235 S N 1.480 117.159 115.700 -0.035 0.000 2.730 235 S HA 0.928 5.394 4.470 -0.007 0.000 0.284 235 S C 0.170 174.766 174.600 -0.007 0.000 1.153 235 S CA -0.331 57.850 58.200 -0.033 0.000 0.995 235 S CB 1.631 64.807 63.200 -0.040 0.000 1.058 235 S HN 0.777 nan 8.310 nan 0.000 0.552 236 G N -1.039 107.771 108.800 0.017 0.000 2.704 236 G HA2 0.754 4.710 3.960 -0.007 0.000 0.293 236 G HA3 0.754 4.710 3.960 -0.007 0.000 0.293 236 G C -1.476 173.456 174.900 0.053 0.000 1.421 236 G CA -0.506 44.629 45.100 0.058 0.000 0.870 236 G HN 1.283 nan 8.290 nan 0.000 0.492 237 A N -0.525 122.324 122.820 0.048 0.000 2.520 237 A HA 0.997 5.313 4.320 -0.007 0.000 0.298 237 A C -0.005 177.617 177.584 0.062 0.000 1.051 237 A CA 0.081 52.143 52.037 0.041 0.000 0.690 237 A CB 1.850 20.844 19.000 -0.009 0.000 1.281 237 A HN 2.068 nan 8.150 nan 0.000 0.402 238 G N 0.018 108.864 108.800 0.077 0.000 2.788 238 G HA2 0.612 4.568 3.960 -0.007 0.000 0.293 238 G HA3 0.612 4.568 3.960 -0.007 0.000 0.293 238 G C -0.868 174.078 174.900 0.077 0.000 1.392 238 G CA -0.645 44.505 45.100 0.083 0.000 0.810 238 G HN 0.761 nan 8.290 nan 0.000 0.508 239 E N -0.525 119.719 120.200 0.074 0.000 2.391 239 E HA 0.392 4.738 4.350 -0.007 0.000 0.255 239 E C -0.082 176.555 176.600 0.061 0.000 1.187 239 E CA -0.179 56.260 56.400 0.064 0.000 0.941 239 E CB 0.446 30.181 29.700 0.057 0.000 1.010 239 E HN 0.386 nan 8.360 nan 0.000 0.458 240 R N -0.127 120.405 120.500 0.054 0.000 3.422 240 R HA -0.194 4.142 4.340 -0.007 0.000 0.267 240 R C 0.619 176.957 176.300 0.063 0.000 1.074 240 R CA 0.721 56.852 56.100 0.052 0.000 0.718 240 R CB -2.308 28.021 30.300 0.047 0.000 1.157 240 R HN 0.981 nan 8.270 nan 0.000 0.440 241 G N -1.007 107.831 108.800 0.063 0.000 2.203 241 G HA2 -0.376 3.580 3.960 -0.007 0.000 0.263 241 G HA3 -0.376 3.580 3.960 -0.007 0.000 0.263 241 G C 0.074 175.026 174.900 0.087 0.000 1.012 241 G CA 0.442 45.583 45.100 0.068 0.000 0.749 241 G HN 0.469 nan 8.290 nan 0.000 0.512 242 S N -0.591 115.167 115.700 0.097 0.000 2.528 242 S HA 0.679 5.144 4.470 -0.007 0.000 0.277 242 S C 0.402 175.072 174.600 0.117 0.000 1.297 242 S CA 0.074 58.350 58.200 0.127 0.000 1.052 242 S CB 1.686 64.962 63.200 0.127 0.000 0.917 242 S HN 0.782 nan 8.310 nan 0.000 0.492 243 R N 0.847 121.428 120.500 0.136 0.000 2.633 243 R HA 0.560 4.896 4.340 -0.007 0.000 0.255 243 R C -0.676 175.680 176.300 0.093 0.000 1.106 243 R CA -0.057 56.103 56.100 0.099 0.000 0.959 243 R CB 1.100 31.433 30.300 0.054 0.000 1.259 243 R HN 0.849 nan 8.270 nan 0.000 0.453 244 G N 2.472 111.304 108.800 0.053 0.000 2.649 244 G HA2 0.706 4.662 3.960 -0.007 0.000 0.290 244 G HA3 0.706 4.662 3.960 -0.007 0.000 0.290 244 G C -1.785 173.015 174.900 -0.166 0.000 1.426 244 G CA -0.511 44.532 45.100 -0.096 0.000 0.794 244 G HN 0.589 nan 8.290 nan 0.000 0.483 245 I N 0.004 120.371 120.570 -0.338 0.000 2.785 245 I HA 0.527 4.693 4.170 -0.007 0.000 0.293 245 I C -1.374 174.592 176.117 -0.252 0.000 1.446 245 I CA -1.260 59.916 61.300 -0.207 0.000 1.028 245 I CB 2.137 40.069 38.000 -0.112 0.000 1.349 245 I HN 0.720 nan 8.210 nan 0.000 0.438 246 I N 4.430 124.921 120.570 -0.131 0.000 2.530 246 I HA 0.996 5.162 4.170 -0.007 0.000 0.297 246 I C -0.802 175.313 176.117 -0.003 0.000 1.011 246 I CA -0.357 60.903 61.300 -0.067 0.000 1.107 246 I CB 1.904 39.896 38.000 -0.013 0.000 1.285 246 I HN 0.625 nan 8.210 nan 0.000 0.436 247 A N 3.992 126.833 122.820 0.035 0.000 2.604 247 A HA 0.885 5.201 4.320 -0.007 0.000 0.295 247 A C -1.376 176.284 177.584 0.127 0.000 1.067 247 A CA -0.451 51.632 52.037 0.077 0.000 0.683 247 A CB 1.579 20.624 19.000 0.075 0.000 1.281 247 A HN 1.330 nan 8.150 nan 0.000 0.407 248 A N 1.345 124.271 122.820 0.178 0.000 2.319 248 A HA 0.785 5.100 4.320 -0.007 0.000 0.310 248 A C -0.490 177.307 177.584 0.354 0.000 1.152 248 A CA -0.259 51.921 52.037 0.239 0.000 0.783 248 A CB 0.207 19.346 19.000 0.231 0.000 1.184 248 A HN 2.147 nan 8.150 nan 0.000 0.474 249 L N 0.319 121.767 121.223 0.375 0.000 2.403 249 L HA 1.098 5.434 4.340 -0.007 0.000 0.253 249 L C -0.176 176.922 176.870 0.379 0.000 1.045 249 L CA -0.655 54.444 54.840 0.431 0.000 0.845 249 L CB 2.095 44.387 42.059 0.387 0.000 1.447 249 L HN 1.296 nan 8.230 nan 0.000 0.411 250 G N -0.111 108.787 108.800 0.162 0.000 2.355 250 G HA2 0.469 4.424 3.960 -0.007 0.000 0.296 250 G HA3 0.469 4.424 3.960 -0.007 0.000 0.296 250 G C -3.459 170.837 174.900 -1.007 0.000 1.507 250 G CA -0.610 44.253 45.100 -0.395 0.000 0.823 250 G HN 0.542 nan 8.290 nan 0.000 0.569 251 P HA 0.353 nan 4.420 nan 0.000 0.276 251 P C -0.684 176.166 177.300 -0.750 0.000 1.261 251 P CA 0.263 62.242 63.100 -1.869 0.000 0.800 251 P CB 0.617 31.350 31.700 -1.612 0.000 1.066 252 D N -0.951 119.161 120.400 -0.481 0.000 2.800 252 D HA -0.139 4.496 4.640 -0.007 0.000 0.232 252 D C 0.979 177.187 176.300 -0.152 0.000 1.137 252 D CA 1.668 55.532 54.000 -0.227 0.000 0.718 252 D CB -2.210 38.468 40.800 -0.203 0.000 1.084 252 D HN 0.827 nan 8.370 nan 0.000 0.432 253 G N 0.351 109.093 108.800 -0.096 0.000 2.402 253 G HA2 -0.369 3.587 3.960 -0.007 0.000 0.300 253 G HA3 -0.369 3.587 3.960 -0.007 0.000 0.300 253 G C 0.243 175.126 174.900 -0.028 0.000 0.987 253 G CA 1.236 46.360 45.100 0.040 0.000 0.881 253 G HN 0.658 nan 8.290 nan 0.000 0.512 254 K N 0.404 120.715 120.400 -0.148 0.000 2.541 254 K HA 0.481 4.797 4.320 -0.007 0.000 0.250 254 K C -2.739 173.698 176.600 -0.271 0.000 0.950 254 K CA -2.335 53.780 56.287 -0.287 0.000 0.805 254 K CB 2.757 35.130 32.500 -0.211 0.000 1.166 254 K HN -0.020 nan 8.250 nan 0.000 0.430 255 P HA 0.044 nan 4.420 nan 0.000 0.271 255 P C -0.268 177.012 177.300 -0.034 0.000 1.216 255 P CA -0.062 62.966 63.100 -0.119 0.000 0.771 255 P CB 1.264 32.846 31.700 -0.197 0.000 0.864 256 S N 2.072 117.842 115.700 0.116 0.000 2.728 256 S HA 0.289 4.754 4.470 -0.007 0.000 0.257 256 S C 0.521 175.194 174.600 0.122 0.000 1.060 256 S CA -0.466 57.800 58.200 0.111 0.000 1.126 256 S CB 0.379 63.672 63.200 0.155 0.000 1.099 256 S HN 0.406 nan 8.310 nan 0.000 0.617 257 R N -0.017 120.604 120.500 0.202 0.000 2.707 257 R HA 0.630 4.966 4.340 -0.007 0.000 0.272 257 R C -1.711 174.678 176.300 0.148 0.000 1.011 257 R CA -0.599 55.566 56.100 0.107 0.000 0.893 257 R CB 1.723 32.008 30.300 -0.025 0.000 1.233 257 R HN 0.169 nan 8.270 nan 0.000 0.464 258 I N 1.750 122.363 120.570 0.073 0.000 2.412 258 I HA 0.446 4.612 4.170 -0.007 0.000 0.296 258 I C -0.733 175.415 176.117 0.052 0.000 0.987 258 I CA -0.964 60.380 61.300 0.074 0.000 1.180 258 I CB 2.070 40.094 38.000 0.040 0.000 1.340 258 I HN 0.177 nan 8.210 nan 0.000 0.455 259 V N 6.929 126.889 119.914 0.077 0.000 2.638 259 V HA 0.480 4.596 4.120 -0.007 0.000 0.306 259 V C -0.605 175.504 176.094 0.025 0.000 1.052 259 V CA -0.611 61.734 62.300 0.075 0.000 0.885 259 V CB 2.367 34.299 31.823 0.181 0.000 0.999 259 V HN 0.370 nan 8.190 nan 0.000 0.424 260 V N 6.331 126.233 119.914 -0.019 0.000 2.577 260 V HA 0.601 4.717 4.120 -0.007 0.000 0.303 260 V C -0.694 175.338 176.094 -0.104 0.000 1.042 260 V CA -0.341 61.891 62.300 -0.113 0.000 0.872 260 V CB 1.950 33.725 31.823 -0.080 0.000 0.998 260 V HN 0.727 nan 8.190 nan 0.000 0.423 261 I N 5.113 125.526 120.570 -0.262 0.000 2.533 261 I HA 0.584 4.750 4.170 -0.007 0.000 0.290 261 I C -1.359 174.466 176.117 -0.488 0.000 1.056 261 I CA -0.486 60.691 61.300 -0.206 0.000 1.057 261 I CB 2.168 40.133 38.000 -0.057 0.000 1.240 261 I HN 0.492 nan 8.210 nan 0.000 0.423 262 Y N 2.720 122.846 120.300 -0.289 0.000 2.545 262 Y HA 0.690 5.237 4.550 -0.006 0.000 0.348 262 Y C 0.098 175.726 175.900 -0.453 0.000 1.002 262 Y CA -0.768 57.089 58.100 -0.405 0.000 1.039 262 Y CB 2.653 40.722 38.460 -0.652 0.000 1.271 262 Y HN 0.411 nan 8.280 nan 0.000 0.467 263 T N 0.751 115.342 114.554 0.062 0.000 2.982 263 T HA 0.589 4.935 4.350 -0.007 0.000 0.321 263 T C -1.548 173.330 174.700 0.297 0.000 1.229 263 T CA -0.354 61.862 62.100 0.193 0.000 1.044 263 T CB 1.665 70.609 68.868 0.127 0.000 1.184 263 T HN 0.691 nan 8.240 nan 0.000 0.477 264 T N 1.269 116.027 114.554 0.341 0.000 2.932 264 T HA 0.610 4.956 4.350 -0.007 0.000 0.318 264 T C 0.763 175.558 174.700 0.158 0.000 1.265 264 T CA 0.989 63.229 62.100 0.234 0.000 1.036 264 T CB 0.892 69.902 68.868 0.237 0.000 1.209 264 T HN 1.709 nan 8.240 nan 0.000 0.484 265 G N 1.996 110.859 108.800 0.106 0.000 2.232 265 G HA2 -0.206 3.750 3.960 -0.007 0.000 0.226 265 G HA3 -0.206 3.750 3.960 -0.007 0.000 0.226 265 G C 0.507 175.447 174.900 0.068 0.000 0.996 265 G CA 0.509 45.654 45.100 0.074 0.000 0.626 265 G HN 1.177 nan 8.290 nan 0.000 0.509 266 S N -0.061 115.685 115.700 0.077 0.000 2.576 266 S HA 0.417 4.883 4.470 -0.007 0.000 0.272 266 S C 1.359 175.989 174.600 0.050 0.000 1.352 266 S CA 0.972 59.210 58.200 0.063 0.000 1.021 266 S CB 0.899 64.138 63.200 0.065 0.000 0.887 266 S HN 0.443 nan 8.310 nan 0.000 0.542 267 Q N 1.349 121.173 119.800 0.041 0.000 2.319 267 Q HA 0.285 4.621 4.340 -0.007 0.000 0.209 267 Q C 0.736 176.754 176.000 0.031 0.000 0.884 267 Q CA -0.077 55.746 55.803 0.034 0.000 0.938 267 Q CB 0.362 29.118 28.738 0.029 0.000 1.098 267 Q HN 0.770 nan 8.270 nan 0.000 0.517 268 A N 1.750 124.589 122.820 0.031 0.000 2.409 268 A HA 0.191 4.507 4.320 -0.007 0.000 0.246 268 A C 0.718 178.317 177.584 0.025 0.000 1.099 268 A CA 0.047 52.099 52.037 0.026 0.000 0.789 268 A CB 0.048 19.062 19.000 0.024 0.000 1.053 268 A HN 0.295 nan 8.150 nan 0.000 0.503 269 T N -0.908 113.658 114.554 0.020 0.000 2.828 269 T HA 0.286 4.631 4.350 -0.007 0.000 0.290 269 T C 1.141 175.852 174.700 0.020 0.000 1.019 269 T CA 0.338 62.450 62.100 0.020 0.000 1.031 269 T CB 0.366 69.243 68.868 0.016 0.000 1.001 269 T HN 0.664 nan 8.240 nan 0.000 0.531 270 M N 1.192 120.804 119.600 0.021 0.000 2.103 270 M HA -0.190 4.286 4.480 -0.007 0.000 0.255 270 M C 1.520 177.826 176.300 0.010 0.000 1.074 270 M CA 1.987 57.297 55.300 0.018 0.000 1.090 270 M CB -1.197 31.413 32.600 0.018 0.000 1.325 270 M HN 0.738 nan 8.290 nan 0.000 0.403 271 D N -0.566 119.838 120.400 0.007 0.000 2.144 271 D HA -0.146 4.490 4.640 -0.007 0.000 0.200 271 D C 1.931 178.230 176.300 -0.001 0.000 0.978 271 D CA 1.512 55.513 54.000 0.001 0.000 0.833 271 D CB -0.296 40.505 40.800 0.000 0.000 0.961 271 D HN 0.601 nan 8.370 nan 0.000 0.470 272 E N 0.704 120.906 120.200 0.004 0.000 2.077 272 E HA -0.113 4.233 4.350 -0.007 0.000 0.193 272 E C 2.254 178.857 176.600 0.004 0.000 0.989 272 E CA 0.686 57.088 56.400 0.003 0.000 0.800 272 E CB 0.086 29.790 29.700 0.008 0.000 0.746 272 E HN 0.197 nan 8.360 nan 0.000 0.452 273 R N 0.612 121.117 120.500 0.010 0.000 2.092 273 R HA -0.072 4.264 4.340 -0.007 0.000 0.231 273 R C 2.057 178.357 176.300 0.000 0.000 1.119 273 R CA 1.127 57.234 56.100 0.012 0.000 0.970 273 R CB -0.219 30.096 30.300 0.024 0.000 0.864 273 R HN 0.139 nan 8.270 nan 0.000 0.440 274 N N 0.894 119.591 118.700 -0.005 0.000 2.084 274 N HA -0.129 4.607 4.740 -0.007 0.000 0.190 274 N C 1.728 177.225 175.510 -0.022 0.000 1.030 274 N CA 1.211 54.252 53.050 -0.015 0.000 0.849 274 N CB -0.260 38.218 38.487 -0.016 0.000 1.012 274 N HN 0.181 nan 8.380 nan 0.000 0.423 275 R N 0.716 121.204 120.500 -0.020 0.000 2.094 275 R HA -0.111 4.225 4.340 -0.007 0.000 0.239 275 R C 2.136 178.417 176.300 -0.031 0.000 1.137 275 R CA 1.312 57.396 56.100 -0.025 0.000 0.943 275 R CB -0.159 30.129 30.300 -0.020 0.000 0.850 275 R HN 0.296 nan 8.270 nan 0.000 0.433 276 Q N 0.375 120.159 119.800 -0.026 0.000 2.061 276 Q HA -0.166 4.170 4.340 -0.007 0.000 0.204 276 Q C 2.242 178.213 176.000 -0.048 0.000 0.984 276 Q CA 1.550 57.333 55.803 -0.034 0.000 0.846 276 Q CB -0.292 28.433 28.738 -0.020 0.000 0.902 276 Q HN 0.444 nan 8.270 nan 0.000 0.421 277 I N 0.575 121.119 120.570 -0.042 0.000 2.202 277 I HA -0.259 3.907 4.170 -0.007 0.000 0.242 277 I C 2.359 178.442 176.117 -0.058 0.000 1.091 277 I CA 1.024 62.293 61.300 -0.053 0.000 1.368 277 I CB -0.428 37.545 38.000 -0.045 0.000 1.058 277 I HN 0.083 nan 8.210 nan 0.000 0.410 278 A N 0.457 123.246 122.820 -0.050 0.000 1.908 278 A HA -0.253 4.063 4.320 -0.007 0.000 0.218 278 A C 2.209 179.756 177.584 -0.062 0.000 1.181 278 A CA 1.882 53.886 52.037 -0.055 0.000 0.627 278 A CB -0.641 18.329 19.000 -0.051 0.000 0.818 278 A HN 0.472 nan 8.150 nan 0.000 0.445 279 E N -0.358 119.806 120.200 -0.060 0.000 2.106 279 E HA -0.144 4.202 4.350 -0.007 0.000 0.192 279 E C 1.897 178.452 176.600 -0.075 0.000 0.984 279 E CA 1.194 57.556 56.400 -0.062 0.000 0.806 279 E CB -0.337 29.331 29.700 -0.054 0.000 0.750 279 E HN 0.740 nan 8.360 nan 0.000 0.458 280 I N 0.996 121.505 120.570 -0.101 0.000 2.226 280 I HA -0.197 3.969 4.170 -0.007 0.000 0.245 280 I C 2.583 178.633 176.117 -0.112 0.000 1.100 280 I CA 1.252 62.458 61.300 -0.158 0.000 1.374 280 I CB -0.620 37.238 38.000 -0.236 0.000 1.057 280 I HN 0.139 nan 8.210 nan 0.000 0.413 281 G N 0.605 109.364 108.800 -0.069 0.000 2.404 281 G HA2 -0.213 3.743 3.960 -0.007 0.000 0.215 281 G HA3 -0.213 3.743 3.960 -0.007 0.000 0.215 281 G C 1.916 176.795 174.900 -0.034 0.000 1.174 281 G CA 0.797 45.884 45.100 -0.022 0.000 0.780 281 G HN 0.481 nan 8.290 nan 0.000 0.537 282 A N 0.651 123.430 122.820 -0.067 0.000 1.927 282 A HA -0.137 4.179 4.320 -0.007 0.000 0.220 282 A C 2.653 180.204 177.584 -0.055 0.000 1.185 282 A CA 2.649 54.634 52.037 -0.086 0.000 0.639 282 A CB -0.882 18.069 19.000 -0.082 0.000 0.820 282 A HN 0.468 nan 8.150 nan 0.000 0.451 283 S N -0.403 115.294 115.700 -0.005 0.000 2.371 283 S HA -0.098 4.368 4.470 -0.007 0.000 0.224 283 S C 1.928 176.638 174.600 0.183 0.000 1.029 283 S CA 1.454 59.712 58.200 0.096 0.000 0.978 283 S CB -0.601 62.649 63.200 0.083 0.000 0.833 283 S HN 0.744 nan 8.310 nan 0.000 0.466 284 L N 0.053 121.364 121.223 0.147 0.000 2.217 284 L HA 0.263 4.599 4.340 -0.007 0.000 0.211 284 L C 1.989 179.099 176.870 0.401 0.000 1.107 284 L CA 1.376 56.372 54.840 0.260 0.000 0.783 284 L CB -0.717 41.495 42.059 0.256 0.000 0.919 284 L HN 0.254 nan 8.230 nan 0.000 0.442 285 I N 0.093 120.803 120.570 0.233 0.000 2.277 285 I HA -0.163 4.003 4.170 -0.007 0.000 0.243 285 I C 2.714 178.886 176.117 0.091 0.000 1.094 285 I CA 1.242 62.611 61.300 0.115 0.000 1.393 285 I CB -0.336 37.469 38.000 -0.325 0.000 1.078 285 I HN 0.301 nan 8.210 nan 0.000 0.417 286 K N 0.222 120.587 120.400 -0.059 0.000 2.209 286 K HA -0.169 4.147 4.320 -0.007 0.000 0.204 286 K C 1.128 177.604 176.600 -0.206 0.000 1.048 286 K CA 1.295 57.453 56.287 -0.215 0.000 0.940 286 K CB 0.041 32.295 32.500 -0.409 0.000 0.729 286 K HN 0.437 nan 8.250 nan 0.000 0.451 287 H N -1.100 118.144 119.070 0.290 0.000 2.486 287 H HA 0.010 4.561 4.556 -0.008 0.000 0.284 287 H C 0.233 175.797 175.328 0.394 0.000 1.103 287 H CA -0.488 55.797 56.048 0.395 0.000 1.089 287 H CB -0.235 29.680 29.762 0.256 0.000 1.603 287 H HN 0.276 nan 8.280 nan 0.000 0.557 288 W N 0.000 121.461 121.300 0.269 0.000 2.388 288 W HA 0.000 4.651 4.660 -0.015 0.000 0.303 288 W CA 0.000 57.452 57.345 0.178 0.000 1.226 288 W CB 0.000 29.647 29.460 0.311 0.000 1.126 288 W HN 0.000 nan 8.180 nan 0.000 0.535