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 3ckz_1_A DATA FIRST_RESID 83 DATA SEQUENCE VKLAGNSSLc PINGWAVYSK DNSIRIGSKG DVFVIREPFI ScSHLEcRTF DATA SEQUENCE FLTQGALLND KHSNGTVKDR SPHRTLMSCP VGEAPSYNSR FESVAWSASA DATA SEQUENCE cHDGTSWLTI GISGPDNGAV AVLKYNGIIT DTIKSWRNNI LRTQESEcAc DATA SEQUENCE VNGScFTVMT DGPSNGQASY KIFKMEKGKV VKSVELDAPN YYYEEcScYP DATA SEQUENCE NAGEITcVcR DNWHGSNRPW VSFNXQNLEY QIGYIcSGVF GDNPRPNDGT DATA SEQUENCE GXScXXGPVS XSGAYGVKGF SFKYGNGVWI GRTKSTNSRS GFEMIWDPNG DATA SEQUENCE WTETDSSFSV XKQDIVAITD WSGYSGSFVL TGLDcIRPcF WVELIRGRPK DATA SEQUENCE EXSTIWTSGS SISFcGVNSD TVGWSWPDGA ELPFTI 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 83 V HA 0.000 nan 4.120 nan 0.000 0.244 83 V C 0.000 176.036 176.094 -0.097 0.000 1.182 83 V CA 0.000 62.257 62.300 -0.072 0.000 1.235 83 V CB 0.000 31.796 31.823 -0.045 0.000 1.184 84 K N 2.942 123.312 120.400 -0.049 0.000 2.350 84 K HA 0.372 4.694 4.320 0.003 0.000 0.279 84 K C -0.327 176.266 176.600 -0.011 0.000 1.027 84 K CA -0.612 55.657 56.287 -0.029 0.000 0.969 84 K CB 0.774 33.272 32.500 -0.003 0.000 0.954 84 K HN 0.439 nan 8.250 nan 0.000 0.474 85 L N 2.729 123.957 121.223 0.008 0.000 2.660 85 L HA -0.129 4.213 4.340 0.003 0.000 0.272 85 L C 1.595 178.493 176.870 0.046 0.000 1.194 85 L CA 0.699 55.562 54.840 0.039 0.000 0.945 85 L CB -0.389 41.713 42.059 0.071 0.000 1.212 85 L HN 0.821 nan 8.230 nan 0.000 0.490 86 A N 3.897 126.741 122.820 0.040 0.000 1.873 86 A HA 0.138 4.460 4.320 0.003 0.000 0.215 86 A C 1.726 179.340 177.584 0.050 0.000 1.186 86 A CA 1.120 53.181 52.037 0.039 0.000 0.616 86 A CB -0.910 18.107 19.000 0.028 0.000 0.823 86 A HN 1.282 nan 8.150 nan 0.000 0.442 87 G N -0.027 108.805 108.800 0.053 0.000 2.203 87 G HA2 -0.387 3.575 3.960 0.003 0.000 0.263 87 G HA3 -0.387 3.575 3.960 0.003 0.000 0.263 87 G C 0.354 175.273 174.900 0.032 0.000 1.012 87 G CA 1.065 46.199 45.100 0.055 0.000 0.749 87 G HN 1.102 nan 8.290 nan 0.000 0.512 88 N N -1.127 117.587 118.700 0.023 0.000 2.280 88 N HA 0.258 4.999 4.740 0.003 0.000 0.192 88 N C 1.037 176.549 175.510 0.003 0.000 1.109 88 N CA 0.483 53.539 53.050 0.010 0.000 0.855 88 N CB 0.389 38.883 38.487 0.012 0.000 0.974 88 N HN 0.480 nan 8.380 nan 0.000 0.482 89 S N -0.110 115.594 115.700 0.006 0.000 2.616 89 S HA 0.363 4.835 4.470 0.003 0.000 0.277 89 S C 0.073 174.669 174.600 -0.006 0.000 1.234 89 S CA -0.710 57.489 58.200 -0.000 0.000 1.028 89 S CB 1.471 64.672 63.200 0.002 0.000 0.988 89 S HN 0.163 nan 8.310 nan 0.000 0.522 90 S N 1.858 117.549 115.700 -0.014 0.000 2.624 90 S HA 0.390 4.861 4.470 0.003 0.000 0.263 90 S C 0.064 174.644 174.600 -0.034 0.000 1.287 90 S CA -0.679 57.506 58.200 -0.025 0.000 0.990 90 S CB 0.103 63.289 63.200 -0.024 0.000 0.950 90 S HN 0.676 nan 8.310 nan 0.000 0.561 91 L N 1.464 122.647 121.223 -0.067 0.000 2.485 91 L HA 0.088 4.429 4.340 0.003 0.000 0.275 91 L C 0.129 176.989 176.870 -0.016 0.000 1.207 91 L CA -0.538 54.242 54.840 -0.099 0.000 0.855 91 L CB -0.071 41.816 42.059 -0.286 0.000 1.114 91 L HN 0.664 nan 8.230 nan 0.000 0.485 92 c N 4.166 122.741 118.600 -0.041 0.000 2.642 92 c HA 0.136 4.708 4.570 0.003 0.000 0.420 92 c C -1.620 172.470 174.090 -0.000 0.000 1.349 92 c CA -1.078 55.224 56.329 -0.045 0.000 1.821 92 c CB -0.691 41.750 42.510 -0.115 0.000 2.637 92 c HN 0.502 nan 8.230 nan 0.000 0.605 93 P HA 0.420 nan 4.420 nan 0.000 0.271 93 P C -0.558 176.585 177.300 -0.262 0.000 1.216 93 P CA 0.337 63.354 63.100 -0.138 0.000 0.771 93 P CB 0.389 32.022 31.700 -0.111 0.000 0.864 94 I N -0.915 119.402 120.570 -0.420 0.000 3.074 94 I HA 0.526 4.698 4.170 0.003 0.000 0.310 94 I C 0.003 175.858 176.117 -0.437 0.000 1.153 94 I CA -0.984 60.026 61.300 -0.482 0.000 0.993 94 I CB 2.361 39.919 38.000 -0.737 0.000 1.237 94 I HN -0.033 nan 8.210 nan 0.000 0.443 95 N N 1.310 119.784 118.700 -0.378 0.000 2.317 95 N HA 0.402 5.144 4.740 0.003 0.000 0.199 95 N C 0.248 175.669 175.510 -0.149 0.000 1.145 95 N CA 0.529 53.449 53.050 -0.216 0.000 0.882 95 N CB 1.807 40.206 38.487 -0.145 0.000 1.113 95 N HN 0.959 nan 8.380 nan 0.000 0.486 96 G N -0.437 108.079 108.800 -0.472 0.000 2.428 96 G HA2 0.421 4.382 3.960 0.003 0.000 0.304 96 G HA3 0.421 4.382 3.960 0.003 0.000 0.304 96 G C -2.215 172.180 174.900 -0.842 0.000 1.303 96 G CA -0.878 43.914 45.100 -0.514 0.000 0.825 96 G HN 0.053 nan 8.290 nan 0.000 0.484 97 W N 0.428 121.690 121.300 -0.063 0.000 2.538 97 W HA 0.709 5.371 4.660 0.003 0.000 0.322 97 W C 0.181 176.801 176.519 0.169 0.000 1.028 97 W CA -0.570 56.792 57.345 0.028 0.000 1.228 97 W CB 2.305 31.831 29.460 0.110 0.000 1.356 97 W HN 0.774 nan 8.180 nan 0.000 0.452 98 A N 2.694 125.695 122.820 0.301 0.000 2.305 98 A HA 0.732 5.053 4.320 0.003 0.000 0.322 98 A C -0.226 177.463 177.584 0.175 0.000 1.187 98 A CA -0.781 51.392 52.037 0.227 0.000 0.825 98 A CB 0.451 19.507 19.000 0.095 0.000 1.164 98 A HN 0.579 nan 8.150 nan 0.000 0.498 99 V N 1.520 121.412 119.914 -0.037 0.000 2.599 99 V HA -0.001 4.121 4.120 0.003 0.000 0.300 99 V C 0.708 176.601 176.094 -0.335 0.000 1.034 99 V CA 0.501 62.415 62.300 -0.642 0.000 1.115 99 V CB -0.556 30.775 31.823 -0.820 0.000 0.934 99 V HN 0.956 nan 8.190 nan 0.000 0.485 100 Y N 3.098 123.046 120.300 -0.588 0.000 2.576 100 Y HA 0.312 4.863 4.550 0.003 0.000 0.282 100 Y C 1.300 177.044 175.900 -0.260 0.000 1.139 100 Y CA 0.665 58.592 58.100 -0.288 0.000 1.265 100 Y CB 0.662 39.038 38.460 -0.139 0.000 1.376 100 Y HN 0.859 nan 8.280 nan 0.000 0.511 101 S N 0.035 115.526 115.700 -0.348 0.000 2.607 101 S HA 0.591 5.063 4.470 0.003 0.000 0.273 101 S C -1.395 173.037 174.600 -0.279 0.000 1.148 101 S CA -0.948 57.059 58.200 -0.322 0.000 0.833 101 S CB 2.869 65.912 63.200 -0.262 0.000 1.130 101 S HN 0.177 nan 8.310 nan 0.000 0.470 102 K N 0.612 120.902 120.400 -0.183 0.000 2.589 102 K HA 0.289 4.611 4.320 0.003 0.000 0.253 102 K C -1.048 175.512 176.600 -0.067 0.000 0.974 102 K CA -0.370 55.858 56.287 -0.098 0.000 0.835 102 K CB 1.263 33.731 32.500 -0.054 0.000 1.272 102 K HN 0.761 nan 8.250 nan 0.000 0.444 103 D N 2.679 123.047 120.400 -0.052 0.000 2.346 103 D HA -0.029 4.613 4.640 0.003 0.000 0.206 103 D C -0.176 176.102 176.300 -0.037 0.000 1.001 103 D CA 0.269 54.230 54.000 -0.065 0.000 0.871 103 D CB -0.223 40.517 40.800 -0.100 0.000 0.943 103 D HN 0.774 nan 8.370 nan 0.000 0.518 104 N N -0.676 118.025 118.700 0.001 0.000 2.708 104 N HA -0.227 4.515 4.740 0.003 0.000 0.249 104 N C 0.484 176.002 175.510 0.014 0.000 1.097 104 N CA 0.649 53.715 53.050 0.026 0.000 0.710 104 N CB -1.234 37.269 38.487 0.026 0.000 1.032 104 N HN 0.044 nan 8.380 nan 0.000 0.551 105 S N -0.237 115.458 115.700 -0.009 0.000 2.370 105 S HA -0.083 4.388 4.470 0.003 0.000 0.226 105 S C 1.746 176.348 174.600 0.004 0.000 1.033 105 S CA 1.165 59.341 58.200 -0.039 0.000 1.011 105 S CB 0.046 63.194 63.200 -0.087 0.000 0.852 105 S HN 0.379 nan 8.310 nan 0.000 0.457 106 I N 0.795 121.402 120.570 0.061 0.000 2.286 106 I HA -0.113 4.059 4.170 0.003 0.000 0.245 106 I C 2.600 178.861 176.117 0.239 0.000 1.104 106 I CA 0.875 62.256 61.300 0.135 0.000 1.397 106 I CB -0.263 37.832 38.000 0.157 0.000 1.072 106 I HN 0.140 nan 8.210 nan 0.000 0.417 107 R N 0.832 121.438 120.500 0.176 0.000 2.096 107 R HA -0.169 4.173 4.340 0.003 0.000 0.240 107 R C 2.285 178.616 176.300 0.052 0.000 1.139 107 R CA 1.627 57.810 56.100 0.138 0.000 0.952 107 R CB -0.411 29.947 30.300 0.095 0.000 0.854 107 R HN 0.334 nan 8.270 nan 0.000 0.436 108 I N -0.486 120.097 120.570 0.023 0.000 2.353 108 I HA -0.115 4.057 4.170 0.003 0.000 0.248 108 I C 2.368 178.454 176.117 -0.051 0.000 1.119 108 I CA 1.236 62.521 61.300 -0.024 0.000 1.417 108 I CB -0.376 37.603 38.000 -0.034 0.000 1.078 108 I HN 0.300 nan 8.210 nan 0.000 0.421 109 G N -0.527 108.256 108.800 -0.029 0.000 2.598 109 G HA2 -0.217 3.745 3.960 0.003 0.000 0.215 109 G HA3 -0.217 3.745 3.960 0.003 0.000 0.215 109 G C 1.686 176.527 174.900 -0.098 0.000 1.131 109 G CA 0.802 45.869 45.100 -0.055 0.000 0.785 109 G HN 0.359 nan 8.290 nan 0.000 0.539 110 S N -0.324 115.260 115.700 -0.193 0.000 2.400 110 S HA -0.116 4.356 4.470 0.003 0.000 0.232 110 S C 2.088 176.471 174.600 -0.363 0.000 1.025 110 S CA 2.125 59.962 58.200 -0.604 0.000 0.993 110 S CB -0.135 62.673 63.200 -0.653 0.000 0.808 110 S HN 0.565 nan 8.310 nan 0.000 0.478 111 K N -0.916 119.359 120.400 -0.209 0.000 2.424 111 K HA 0.251 4.573 4.320 0.003 0.000 0.200 111 K C 1.048 177.585 176.600 -0.106 0.000 1.279 111 K CA 0.492 56.691 56.287 -0.145 0.000 0.918 111 K CB 0.044 32.477 32.500 -0.113 0.000 1.287 111 K HN 0.311 nan 8.250 nan 0.000 0.502 112 G N 0.850 109.593 108.800 -0.095 0.000 2.616 112 G HA2 0.096 4.058 3.960 0.003 0.000 0.268 112 G HA3 0.096 4.058 3.960 0.003 0.000 0.268 112 G C -0.895 173.939 174.900 -0.110 0.000 1.213 112 G CA -0.421 44.635 45.100 -0.074 0.000 0.926 112 G HN 0.220 nan 8.290 nan 0.000 0.523 113 D N 0.506 120.835 120.400 -0.118 0.000 2.517 113 D HA 0.298 4.940 4.640 0.003 0.000 0.220 113 D C -0.184 175.879 176.300 -0.395 0.000 1.158 113 D CA 0.178 54.030 54.000 -0.247 0.000 0.992 113 D CB 1.053 41.699 40.800 -0.257 0.000 1.058 113 D HN -0.025 nan 8.370 nan 0.000 0.516 114 V N 2.590 122.316 119.914 -0.314 0.000 2.495 114 V HA 0.318 4.440 4.120 0.003 0.000 0.298 114 V C 0.370 176.302 176.094 -0.269 0.000 1.031 114 V CA -0.937 61.183 62.300 -0.301 0.000 0.871 114 V CB 1.240 32.955 31.823 -0.180 0.000 0.988 114 V HN 0.272 nan 8.190 nan 0.000 0.432 115 F N 2.785 122.620 119.950 -0.191 0.000 2.563 115 F HA 0.113 4.641 4.527 0.003 0.000 0.363 115 F C 0.754 176.475 175.800 -0.132 0.000 1.123 115 F CA 0.002 57.920 58.000 -0.136 0.000 1.307 115 F CB 0.698 39.645 39.000 -0.088 0.000 1.115 115 F HN 0.202 nan 8.300 nan 0.000 0.592 116 V N 5.854 125.857 119.914 0.148 0.000 2.485 116 V HA 0.128 4.250 4.120 0.003 0.000 0.287 116 V C 0.189 176.352 176.094 0.115 0.000 1.022 116 V CA 0.098 62.449 62.300 0.086 0.000 1.067 116 V CB -0.194 31.682 31.823 0.088 0.000 0.967 116 V HN 0.572 nan 8.190 nan 0.000 0.479 117 I N 3.113 123.725 120.570 0.070 0.000 3.074 117 I HA 0.883 5.055 4.170 0.003 0.000 0.310 117 I C -0.452 175.703 176.117 0.064 0.000 1.153 117 I CA -0.960 60.380 61.300 0.068 0.000 0.993 117 I CB 2.461 40.457 38.000 -0.006 0.000 1.237 117 I HN 0.431 nan 8.210 nan 0.000 0.443 118 R N 0.831 121.375 120.500 0.074 0.000 2.781 118 R HA 0.390 4.732 4.340 0.003 0.000 0.268 118 R C -1.211 175.135 176.300 0.077 0.000 1.047 118 R CA -0.917 55.209 56.100 0.044 0.000 0.925 118 R CB 1.588 31.890 30.300 0.002 0.000 1.246 118 R HN 0.834 nan 8.270 nan 0.000 0.456 119 E N 0.036 120.272 120.200 0.059 0.000 2.252 119 E HA -0.147 4.205 4.350 0.003 0.000 0.218 119 E C -2.520 174.182 176.600 0.171 0.000 1.253 119 E CA 0.483 56.999 56.400 0.193 0.000 0.705 119 E CB -1.194 28.658 29.700 0.253 0.000 1.172 119 E HN 0.252 nan 8.360 nan 0.000 0.369 120 P HA 0.455 nan 4.420 nan 0.000 0.278 120 P C -0.352 176.592 177.300 -0.594 0.000 1.258 120 P CA -0.390 62.602 63.100 -0.180 0.000 0.811 120 P CB 0.601 32.178 31.700 -0.206 0.000 1.063 121 F N -1.404 118.133 119.950 -0.689 0.000 2.693 121 F HA 0.652 5.181 4.527 0.003 0.000 0.309 121 F C -1.521 173.976 175.800 -0.505 0.000 1.129 121 F CA -1.352 56.012 58.000 -1.059 0.000 0.948 121 F CB 0.757 39.532 39.000 -0.375 0.000 1.315 121 F HN 0.036 nan 8.300 nan 0.000 0.447 122 I N 1.994 122.359 120.570 -0.341 0.000 2.460 122 I HA 0.637 4.809 4.170 0.003 0.000 0.298 122 I C -0.359 175.782 176.117 0.040 0.000 0.989 122 I CA -0.733 60.375 61.300 -0.320 0.000 1.173 122 I CB 1.937 39.402 38.000 -0.893 0.000 1.338 122 I HN 0.741 nan 8.210 nan 0.000 0.456 123 S N 4.019 119.851 115.700 0.220 0.000 2.541 123 S HA 0.636 5.108 4.470 0.003 0.000 0.271 123 S C -1.170 173.781 174.600 0.585 0.000 1.133 123 S CA -0.435 58.062 58.200 0.495 0.000 0.876 123 S CB 1.290 64.882 63.200 0.653 0.000 1.105 123 S HN 0.684 nan 8.310 nan 0.000 0.470 124 c N 2.465 121.375 118.600 0.516 0.000 2.562 124 c HA 0.920 5.492 4.570 0.003 0.000 0.332 124 c C 1.008 175.181 174.090 0.137 0.000 1.201 124 c CA -0.596 55.959 56.329 0.376 0.000 1.803 124 c CB 1.234 43.926 42.510 0.304 0.000 2.328 124 c HN 1.005 nan 8.230 nan 0.000 0.500 125 S N 0.493 116.141 115.700 -0.086 0.000 2.618 125 S HA 0.315 4.787 4.470 0.003 0.000 0.284 125 S C 0.974 175.499 174.600 -0.125 0.000 1.102 125 S CA -0.056 57.885 58.200 -0.433 0.000 0.984 125 S CB -0.073 62.451 63.200 -1.127 0.000 1.280 125 S HN 0.920 nan 8.310 nan 0.000 0.525 126 H N 0.081 118.988 119.070 -0.272 0.000 2.551 126 H HA 0.348 4.906 4.556 0.003 0.000 0.266 126 H C 1.145 176.424 175.328 -0.080 0.000 0.977 126 H CA 0.612 56.596 56.048 -0.107 0.000 1.163 126 H CB -0.408 29.316 29.762 -0.063 0.000 1.381 126 H HN 0.467 nan 8.280 nan 0.000 0.581 127 L N -0.144 120.794 121.223 -0.475 0.000 2.806 127 L HA 0.237 4.579 4.340 0.003 0.000 0.242 127 L C 0.411 177.192 176.870 -0.149 0.000 1.068 127 L CA 0.127 54.750 54.840 -0.362 0.000 0.923 127 L CB 0.650 42.400 42.059 -0.516 0.000 1.364 127 L HN 0.221 nan 8.230 nan 0.000 0.511 128 E N -1.016 119.127 120.200 -0.095 0.000 2.446 128 E HA 0.494 4.846 4.350 0.003 0.000 0.276 128 E C -1.614 175.064 176.600 0.129 0.000 0.969 128 E CA -0.863 55.554 56.400 0.028 0.000 0.800 128 E CB 2.301 32.027 29.700 0.045 0.000 1.341 128 E HN -0.122 nan 8.360 nan 0.000 0.460 129 c N 0.846 119.532 118.600 0.143 0.000 2.408 129 c HA 0.654 5.225 4.570 0.003 0.000 0.321 129 c C -0.459 173.675 174.090 0.074 0.000 1.245 129 c CA -0.567 55.871 56.329 0.181 0.000 1.523 129 c CB 0.551 43.196 42.510 0.225 0.000 2.178 129 c HN 0.608 nan 8.230 nan 0.000 0.488 130 R N 1.188 121.714 120.500 0.043 0.000 2.750 130 R HA 0.645 4.987 4.340 0.003 0.000 0.281 130 R C -0.908 175.211 176.300 -0.301 0.000 0.972 130 R CA -0.457 55.508 56.100 -0.225 0.000 0.912 130 R CB 1.915 31.892 30.300 -0.539 0.000 1.187 130 R HN 0.639 nan 8.270 nan 0.000 0.464 131 T N 2.794 117.127 114.554 -0.368 0.000 2.744 131 T HA 0.386 4.738 4.350 0.003 0.000 0.291 131 T C -0.499 173.890 174.700 -0.517 0.000 0.957 131 T CA -0.182 61.715 62.100 -0.339 0.000 1.002 131 T CB 0.178 68.926 68.868 -0.200 0.000 0.919 131 T HN 0.173 nan 8.240 nan 0.000 0.468 132 F N 3.411 122.926 119.950 -0.725 0.000 2.399 132 F HA 0.759 5.288 4.527 0.003 0.000 0.328 132 F C 0.019 175.409 175.800 -0.684 0.000 1.084 132 F CA -1.103 56.300 58.000 -0.995 0.000 1.053 132 F CB 1.098 39.115 39.000 -1.639 0.000 1.209 132 F HN 0.590 nan 8.300 nan 0.000 0.502 133 F N -0.771 118.962 119.950 -0.360 0.000 2.719 133 F HA 0.593 5.122 4.527 0.003 0.000 0.309 133 F C -2.171 173.536 175.800 -0.154 0.000 1.138 133 F CA -1.558 56.305 58.000 -0.230 0.000 0.943 133 F CB 0.976 39.841 39.000 -0.224 0.000 1.304 133 F HN 0.153 nan 8.300 nan 0.000 0.445 134 L N 3.034 124.326 121.223 0.116 0.000 2.264 134 L HA 0.453 4.795 4.340 0.003 0.000 0.287 134 L C 0.449 177.377 176.870 0.096 0.000 1.039 134 L CA -0.647 54.225 54.840 0.054 0.000 0.829 134 L CB 1.382 43.505 42.059 0.107 0.000 1.211 134 L HN 0.953 nan 8.230 nan 0.000 0.427 135 T N -0.641 113.917 114.554 0.007 0.000 2.766 135 T HA 0.105 4.457 4.350 0.003 0.000 0.295 135 T C 0.608 175.328 174.700 0.033 0.000 1.024 135 T CA -0.538 61.540 62.100 -0.035 0.000 1.018 135 T CB 1.215 69.845 68.868 -0.396 0.000 1.002 135 T HN 0.501 nan 8.240 nan 0.000 0.532 136 Q N 0.191 120.039 119.800 0.080 0.000 2.204 136 Q HA 0.221 4.563 4.340 0.003 0.000 0.209 136 Q C 1.346 177.428 176.000 0.137 0.000 0.861 136 Q CA 0.407 56.283 55.803 0.121 0.000 0.971 136 Q CB 0.408 29.225 28.738 0.130 0.000 1.095 136 Q HN 1.228 nan 8.270 nan 0.000 0.486 137 G N 1.330 110.194 108.800 0.107 0.000 2.305 137 G HA2 -0.188 3.774 3.960 0.003 0.000 0.287 137 G HA3 -0.188 3.774 3.960 0.003 0.000 0.287 137 G C 0.045 175.033 174.900 0.147 0.000 1.036 137 G CA 0.525 45.704 45.100 0.133 0.000 0.887 137 G HN 0.585 nan 8.290 nan 0.000 0.505 138 A N -1.103 121.855 122.820 0.230 0.000 2.612 138 A HA 0.818 5.139 4.320 0.003 0.000 0.293 138 A C -0.533 177.148 177.584 0.162 0.000 1.075 138 A CA -0.733 51.397 52.037 0.155 0.000 0.680 138 A CB 1.102 20.181 19.000 0.131 0.000 1.279 138 A HN 0.834 nan 8.150 nan 0.000 0.411 139 L N 1.125 122.362 121.223 0.024 0.000 2.334 139 L HA 0.516 4.857 4.340 0.003 0.000 0.272 139 L C -0.210 176.599 176.870 -0.102 0.000 1.020 139 L CA -0.813 53.978 54.840 -0.082 0.000 0.812 139 L CB 1.375 43.333 42.059 -0.169 0.000 1.264 139 L HN 0.668 nan 8.230 nan 0.000 0.439 140 L N 2.422 123.547 121.223 -0.163 0.000 2.483 140 L HA 0.004 4.346 4.340 0.003 0.000 0.276 140 L C 0.964 177.719 176.870 -0.191 0.000 1.213 140 L CA 0.311 54.992 54.840 -0.265 0.000 0.843 140 L CB -0.082 41.830 42.059 -0.244 0.000 1.107 140 L HN 0.762 nan 8.230 nan 0.000 0.487 141 N N 0.645 119.211 118.700 -0.224 0.000 2.741 141 N HA -0.210 4.532 4.740 0.003 0.000 0.251 141 N C -0.671 174.805 175.510 -0.058 0.000 1.112 141 N CA 1.164 54.164 53.050 -0.082 0.000 0.750 141 N CB -0.837 37.604 38.487 -0.077 0.000 1.119 141 N HN 0.802 nan 8.380 nan 0.000 0.561 142 D N -0.637 119.729 120.400 -0.057 0.000 2.433 142 D HA 0.339 4.981 4.640 0.003 0.000 0.236 142 D C 1.315 177.622 176.300 0.011 0.000 1.026 142 D CA -0.456 53.544 54.000 -0.001 0.000 0.884 142 D CB 0.950 41.771 40.800 0.035 0.000 1.384 142 D HN 0.166 nan 8.370 nan 0.000 0.477 143 K N 1.461 121.852 120.400 -0.015 0.000 2.211 143 K HA -0.207 4.115 4.320 0.003 0.000 0.204 143 K C 0.972 177.498 176.600 -0.123 0.000 1.047 143 K CA 1.234 57.470 56.287 -0.086 0.000 0.935 143 K CB -0.241 32.159 32.500 -0.167 0.000 0.728 143 K HN 0.500 nan 8.250 nan 0.000 0.452 144 H N 1.135 120.207 119.070 0.003 0.000 2.561 144 H HA 0.005 4.563 4.556 0.003 0.000 0.278 144 H C 1.925 177.268 175.328 0.025 0.000 1.014 144 H CA 1.292 57.341 56.048 0.002 0.000 1.211 144 H CB 0.187 29.939 29.762 -0.017 0.000 1.365 144 H HN 0.530 nan 8.280 nan 0.000 0.594 145 S N 0.096 115.863 115.700 0.112 0.000 2.522 145 S HA -0.106 4.366 4.470 0.003 0.000 0.227 145 S C 0.817 175.514 174.600 0.162 0.000 0.986 145 S CA -0.301 57.969 58.200 0.116 0.000 0.929 145 S CB -0.476 62.741 63.200 0.028 0.000 0.769 145 S HN 0.344 nan 8.310 nan 0.000 0.529 146 N N 1.233 120.000 118.700 0.112 0.000 2.411 146 N HA 0.294 5.036 4.740 0.003 0.000 0.261 146 N C 0.939 176.499 175.510 0.084 0.000 1.248 146 N CA 0.737 53.843 53.050 0.093 0.000 0.885 146 N CB -0.127 38.382 38.487 0.036 0.000 1.062 146 N HN 0.499 nan 8.380 nan 0.000 0.471 147 G N 2.030 110.874 108.800 0.074 0.000 2.143 147 G HA2 -0.291 3.671 3.960 0.003 0.000 0.248 147 G HA3 -0.291 3.671 3.960 0.003 0.000 0.248 147 G C 0.669 175.605 174.900 0.060 0.000 0.991 147 G CA 0.583 45.712 45.100 0.049 0.000 0.689 147 G HN 0.727 nan 8.290 nan 0.000 0.522 148 T N -2.293 112.317 114.554 0.093 0.000 3.215 148 T HA 0.265 4.617 4.350 0.003 0.000 0.254 148 T C 2.064 176.802 174.700 0.063 0.000 1.149 148 T CA 0.979 63.139 62.100 0.100 0.000 1.042 148 T CB 0.858 69.815 68.868 0.149 0.000 0.966 148 T HN 0.761 nan 8.240 nan 0.000 0.534 149 V N 0.538 120.466 119.914 0.022 0.000 2.594 149 V HA 0.047 4.169 4.120 0.003 0.000 0.253 149 V C 1.213 177.306 176.094 -0.001 0.000 1.069 149 V CA 1.024 63.316 62.300 -0.013 0.000 1.082 149 V CB -0.553 31.241 31.823 -0.049 0.000 0.680 149 V HN 0.498 nan 8.190 nan 0.000 0.469 150 K N 0.898 121.303 120.400 0.009 0.000 2.448 150 K HA -0.023 4.299 4.320 0.003 0.000 0.278 150 K C 0.866 177.467 176.600 0.002 0.000 1.009 150 K CA 0.603 56.890 56.287 -0.001 0.000 0.995 150 K CB 0.534 33.038 32.500 0.006 0.000 0.917 150 K HN 0.257 nan 8.250 nan 0.000 0.481 151 D N 3.644 124.028 120.400 -0.026 0.000 2.162 151 D HA -0.027 4.614 4.640 0.003 0.000 0.203 151 D C -0.062 176.205 176.300 -0.055 0.000 0.967 151 D CA 1.201 55.187 54.000 -0.023 0.000 0.840 151 D CB 0.299 41.078 40.800 -0.035 0.000 0.972 151 D HN 0.456 nan 8.370 nan 0.000 0.482 152 R N -0.245 120.148 120.500 -0.177 0.000 2.628 152 R HA 0.509 4.851 4.340 0.003 0.000 0.288 152 R C -0.614 175.577 176.300 -0.181 0.000 0.980 152 R CA -0.467 55.417 56.100 -0.360 0.000 0.891 152 R CB 2.492 32.159 30.300 -1.054 0.000 1.188 152 R HN -0.027 nan 8.270 nan 0.000 0.450 153 S N 0.892 116.590 115.700 -0.004 0.000 2.588 153 S HA 0.419 4.891 4.470 0.003 0.000 0.269 153 S C -2.542 172.115 174.600 0.096 0.000 1.157 153 S CA -1.144 57.081 58.200 0.042 0.000 0.824 153 S CB 1.994 65.258 63.200 0.107 0.000 1.126 153 S HN 0.305 nan 8.310 nan 0.000 0.464 154 P HA 0.137 nan 4.420 nan 0.000 0.233 154 P C 0.461 177.639 177.300 -0.203 0.000 1.167 154 P CA 1.059 64.053 63.100 -0.175 0.000 0.770 154 P CB -0.312 31.187 31.700 -0.335 0.000 0.837 155 H N -2.066 117.074 119.070 0.116 0.000 2.563 155 H HA 0.168 4.726 4.556 0.003 0.000 0.264 155 H C 0.743 176.126 175.328 0.091 0.000 0.957 155 H CA -0.216 55.888 56.048 0.093 0.000 1.173 155 H CB 0.037 29.848 29.762 0.081 0.000 1.420 155 H HN -0.154 nan 8.280 nan 0.000 0.551 156 R N 2.257 122.868 120.500 0.185 0.000 2.449 156 R HA 0.081 4.423 4.340 0.003 0.000 0.296 156 R C 0.060 176.404 176.300 0.073 0.000 1.047 156 R CA 0.299 56.484 56.100 0.142 0.000 1.018 156 R CB 0.125 30.548 30.300 0.205 0.000 0.962 156 R HN 0.348 nan 8.270 nan 0.000 0.428 157 T N -0.285 114.265 114.554 -0.007 0.000 2.893 157 T HA 0.382 4.734 4.350 0.003 0.000 0.293 157 T C -0.324 174.223 174.700 -0.256 0.000 1.027 157 T CA -1.002 61.037 62.100 -0.101 0.000 0.988 157 T CB 1.689 70.557 68.868 0.001 0.000 1.043 157 T HN 0.317 nan 8.240 nan 0.000 0.461 158 L N 3.483 124.490 121.223 -0.360 0.000 2.313 158 L HA 0.652 4.994 4.340 0.003 0.000 0.282 158 L C -0.565 175.896 176.870 -0.682 0.000 1.092 158 L CA 0.127 54.703 54.840 -0.441 0.000 0.831 158 L CB -0.059 41.813 42.059 -0.311 0.000 1.159 158 L HN 0.800 nan 8.230 nan 0.000 0.442 159 M N 3.459 122.524 119.600 -0.891 0.000 2.667 159 M HA 0.623 5.105 4.480 0.003 0.000 0.286 159 M C -0.577 174.891 176.300 -1.385 0.000 1.270 159 M CA -0.705 53.994 55.300 -1.001 0.000 0.826 159 M CB 2.508 34.604 32.600 -0.840 0.000 1.743 159 M HN 0.641 nan 8.290 nan 0.000 0.460 160 S N 0.176 115.264 115.700 -1.020 0.000 2.564 160 S HA 0.899 5.371 4.470 0.003 0.000 0.274 160 S C -0.928 173.405 174.600 -0.444 0.000 1.124 160 S CA -0.804 56.790 58.200 -1.010 0.000 0.869 160 S CB 1.798 64.023 63.200 -1.625 0.000 1.105 160 S HN 1.093 nan 8.310 nan 0.000 0.472 161 C N -1.087 118.058 119.300 -0.258 0.000 3.171 161 C HA 0.870 5.332 4.460 0.003 0.000 0.308 161 C C -3.185 171.686 174.990 -0.197 0.000 1.334 161 C CA -2.120 56.815 59.018 -0.139 0.000 1.473 161 C CB 0.619 28.369 27.740 0.016 0.000 1.866 161 C HN 0.674 nan 8.230 nan 0.000 0.465 162 P HA 0.176 nan 4.420 nan 0.000 0.265 162 P C 0.252 177.473 177.300 -0.131 0.000 1.187 162 P CA 0.283 63.308 63.100 -0.126 0.000 0.766 162 P CB 0.258 31.905 31.700 -0.088 0.000 0.820 163 V N 0.309 120.146 119.914 -0.127 0.000 2.694 163 V HA 0.317 4.438 4.120 0.003 0.000 0.306 163 V C 1.498 177.499 176.094 -0.155 0.000 1.054 163 V CA 0.536 62.751 62.300 -0.141 0.000 1.161 163 V CB -0.768 30.988 31.823 -0.112 0.000 0.916 163 V HN 0.994 nan 8.190 nan 0.000 0.490 164 G N 2.376 111.083 108.800 -0.154 0.000 2.199 164 G HA2 -0.217 3.745 3.960 0.003 0.000 0.254 164 G HA3 -0.217 3.745 3.960 0.003 0.000 0.254 164 G C -0.001 174.826 174.900 -0.122 0.000 0.982 164 G CA 0.397 45.408 45.100 -0.149 0.000 0.632 164 G HN 0.947 nan 8.290 nan 0.000 0.529 165 E N 0.548 120.676 120.200 -0.120 0.000 2.231 165 E HA 0.608 4.960 4.350 0.003 0.000 0.277 165 E C 0.567 177.090 176.600 -0.128 0.000 0.999 165 E CA -0.157 56.180 56.400 -0.105 0.000 0.827 165 E CB 1.416 31.063 29.700 -0.089 0.000 1.101 165 E HN 0.597 nan 8.360 nan 0.000 0.393 166 A N 4.441 127.190 122.820 -0.118 0.000 2.492 166 A HA 0.203 4.525 4.320 0.003 0.000 0.254 166 A C -2.066 175.406 177.584 -0.186 0.000 1.091 166 A CA -1.211 50.736 52.037 -0.150 0.000 0.768 166 A CB -0.266 18.665 19.000 -0.115 0.000 1.028 166 A HN 0.338 nan 8.150 nan 0.000 0.498 167 P HA 0.092 nan 4.420 nan 0.000 0.269 167 P C 0.011 177.228 177.300 -0.137 0.000 1.252 167 P CA 0.483 63.395 63.100 -0.314 0.000 0.780 167 P CB 1.338 32.441 31.700 -0.995 0.000 0.829 168 S N 3.515 119.149 115.700 -0.110 0.000 4.383 168 S HA 0.237 4.709 4.470 0.003 0.000 0.216 168 S C 0.674 175.031 174.600 -0.405 0.000 1.122 168 S CA -0.249 57.696 58.200 -0.424 0.000 1.745 168 S CB -0.728 62.256 63.200 -0.361 0.000 1.094 168 S HN 0.426 nan 8.310 nan 0.000 0.754 169 Y N 1.916 122.177 120.300 -0.065 0.000 4.758 169 Y HA -0.313 4.239 4.550 0.003 0.000 0.235 169 Y C 1.306 177.195 175.900 -0.018 0.000 0.956 169 Y CA 1.288 59.364 58.100 -0.040 0.000 2.043 169 Y CB -1.509 36.912 38.460 -0.064 0.000 1.508 169 Y HN 0.688 nan 8.280 nan 0.000 0.525 170 N N -1.397 117.352 118.700 0.081 0.000 2.143 170 N HA 0.103 4.845 4.740 0.003 0.000 0.222 170 N C -0.633 174.906 175.510 0.048 0.000 1.264 170 N CA 0.316 53.397 53.050 0.052 0.000 0.897 170 N CB 0.320 38.819 38.487 0.020 0.000 1.092 170 N HN 0.053 nan 8.380 nan 0.000 0.516 171 S N 0.659 116.420 115.700 0.102 0.000 2.489 171 S HA 0.361 4.833 4.470 0.003 0.000 0.291 171 S C -0.346 174.281 174.600 0.045 0.000 1.151 171 S CA -0.802 57.466 58.200 0.113 0.000 1.082 171 S CB 2.177 65.577 63.200 0.334 0.000 1.019 171 S HN 0.268 nan 8.310 nan 0.000 0.492 172 R N 1.961 122.416 120.500 -0.076 0.000 2.308 172 R HA 0.299 4.641 4.340 0.003 0.000 0.305 172 R C -0.888 175.349 176.300 -0.104 0.000 1.053 172 R CA -0.492 55.559 56.100 -0.081 0.000 0.957 172 R CB 0.389 30.587 30.300 -0.170 0.000 1.022 172 R HN 0.611 nan 8.270 nan 0.000 0.461 173 F N 4.139 124.011 119.950 -0.129 0.000 2.456 173 F HA 0.102 4.631 4.527 0.003 0.000 0.358 173 F C 0.600 176.312 175.800 -0.146 0.000 1.095 173 F CA 0.265 58.179 58.000 -0.145 0.000 1.216 173 F CB 0.995 39.944 39.000 -0.085 0.000 1.125 173 F HN 0.661 nan 8.300 nan 0.000 0.549 174 E N 2.508 122.117 120.200 -0.984 0.000 2.279 174 E HA 0.152 4.503 4.350 0.003 0.000 0.199 174 E C -0.137 176.004 176.600 -0.766 0.000 0.893 174 E CA 0.280 56.299 56.400 -0.635 0.000 0.978 174 E CB 0.548 30.009 29.700 -0.399 0.000 0.964 174 E HN 0.470 nan 8.360 nan 0.000 0.486 175 S N -0.292 114.727 115.700 -1.134 0.000 2.567 175 S HA 0.316 4.788 4.470 0.003 0.000 0.270 175 S C -1.377 172.982 174.600 -0.401 0.000 1.152 175 S CA -0.635 57.239 58.200 -0.544 0.000 0.835 175 S CB 1.604 64.641 63.200 -0.272 0.000 1.115 175 S HN -0.075 nan 8.310 nan 0.000 0.459 176 V N 2.609 122.514 119.914 -0.016 0.000 2.427 176 V HA 0.716 4.837 4.120 0.003 0.000 0.268 176 V C 0.426 176.449 176.094 -0.120 0.000 1.046 176 V CA 0.391 62.703 62.300 0.020 0.000 0.970 176 V CB -0.002 31.874 31.823 0.089 0.000 1.001 176 V HN 1.002 nan 8.190 nan 0.000 0.476 177 A N 5.677 128.417 122.820 -0.133 0.000 2.555 177 A HA 0.625 4.947 4.320 0.003 0.000 0.297 177 A C -0.248 177.289 177.584 -0.079 0.000 1.060 177 A CA -0.740 51.164 52.037 -0.222 0.000 0.710 177 A CB 1.156 20.035 19.000 -0.200 0.000 1.282 177 A HN 0.962 nan 8.150 nan 0.000 0.399 178 W N 1.232 122.536 121.300 0.005 0.000 3.008 178 W HA 0.516 5.178 4.660 0.003 0.000 0.355 178 W C 0.012 176.559 176.519 0.047 0.000 1.095 178 W CA 0.347 57.707 57.345 0.025 0.000 1.738 178 W CB 0.151 29.626 29.460 0.025 0.000 1.091 178 W HN 0.779 nan 8.180 nan 0.000 0.574 179 S N 0.819 116.565 115.700 0.076 0.000 2.546 179 S HA 0.724 5.196 4.470 0.003 0.000 0.272 179 S C -1.069 173.518 174.600 -0.021 0.000 1.140 179 S CA -0.125 58.144 58.200 0.115 0.000 0.920 179 S CB 1.467 64.764 63.200 0.161 0.000 1.083 179 S HN 0.322 nan 8.310 nan 0.000 0.476 180 A N 2.198 125.046 122.820 0.046 0.000 2.594 180 A HA 0.940 5.262 4.320 0.003 0.000 0.291 180 A C -0.665 176.892 177.584 -0.045 0.000 1.105 180 A CA -0.599 51.447 52.037 0.015 0.000 0.694 180 A CB 1.657 20.709 19.000 0.086 0.000 1.291 180 A HN 1.068 nan 8.150 nan 0.000 0.410 181 S N -1.205 114.451 115.700 -0.073 0.000 2.607 181 S HA 0.897 5.369 4.470 0.003 0.000 0.273 181 S C -1.153 173.403 174.600 -0.072 0.000 1.148 181 S CA 0.244 58.325 58.200 -0.199 0.000 0.833 181 S CB 1.738 64.853 63.200 -0.141 0.000 1.130 181 S HN 2.494 nan 8.310 nan 0.000 0.470 182 A N 0.886 123.657 122.820 -0.083 0.000 2.589 182 A HA 0.819 5.141 4.320 0.003 0.000 0.296 182 A C -0.793 176.857 177.584 0.110 0.000 1.062 182 A CA -0.294 51.685 52.037 -0.097 0.000 0.686 182 A CB 0.443 18.969 19.000 -0.790 0.000 1.282 182 A HN 2.129 nan 8.150 nan 0.000 0.404 183 c N -0.265 118.504 118.600 0.282 0.000 3.303 183 c HA 0.805 5.377 4.570 0.003 0.000 0.340 183 c C -0.873 173.383 174.090 0.276 0.000 1.274 183 c CA -0.773 55.777 56.329 0.367 0.000 1.234 183 c CB 0.428 43.083 42.510 0.240 0.000 1.532 183 c HN 1.321 nan 8.230 nan 0.000 0.483 184 H N 0.804 119.813 119.070 -0.101 0.000 2.466 184 H HA 0.547 5.105 4.556 0.003 0.000 0.338 184 H C 0.570 175.804 175.328 -0.156 0.000 1.091 184 H CA 0.175 55.968 56.048 -0.426 0.000 1.207 184 H CB 1.444 30.545 29.762 -1.102 0.000 1.466 184 H HN 0.833 nan 8.280 nan 0.000 0.493 185 D N 2.652 122.927 120.400 -0.208 0.000 2.339 185 D HA 0.128 4.769 4.640 0.003 0.000 0.217 185 D C 1.456 177.757 176.300 0.002 0.000 1.050 185 D CA 0.574 54.558 54.000 -0.027 0.000 0.856 185 D CB 0.283 41.093 40.800 0.017 0.000 0.922 185 D HN 0.862 nan 8.370 nan 0.000 0.518 186 G N -0.940 107.927 108.800 0.112 0.000 2.232 186 G HA2 -0.302 3.660 3.960 0.003 0.000 0.226 186 G HA3 -0.302 3.660 3.960 0.003 0.000 0.226 186 G C 1.131 175.934 174.900 -0.163 0.000 0.996 186 G CA 0.503 45.601 45.100 -0.004 0.000 0.626 186 G HN 0.403 nan 8.290 nan 0.000 0.509 187 T N -0.391 114.063 114.554 -0.167 0.000 3.151 187 T HA 0.519 4.871 4.350 0.003 0.000 0.239 187 T C 0.829 175.347 174.700 -0.303 0.000 0.979 187 T CA 1.408 63.422 62.100 -0.142 0.000 1.194 187 T CB 0.410 69.252 68.868 -0.044 0.000 0.982 187 T HN 0.442 nan 8.240 nan 0.000 0.428 188 S N -0.753 114.480 115.700 -0.779 0.000 2.618 188 S HA 0.495 4.967 4.470 0.003 0.000 0.277 188 S C -1.895 172.034 174.600 -1.119 0.000 1.138 188 S CA -0.985 56.657 58.200 -0.930 0.000 0.844 188 S CB 1.290 63.825 63.200 -1.108 0.000 1.127 188 S HN 0.391 nan 8.310 nan 0.000 0.474 189 W N 2.034 123.061 121.300 -0.454 0.000 2.303 189 W HA 0.455 5.117 4.660 0.003 0.000 0.318 189 W C -0.167 176.256 176.519 -0.160 0.000 1.362 189 W CA -0.204 57.059 57.345 -0.138 0.000 1.234 189 W CB 0.413 29.931 29.460 0.097 0.000 1.248 189 W HN 0.351 nan 8.180 nan 0.000 0.546 190 L N 5.663 127.026 121.223 0.234 0.000 2.275 190 L HA 0.597 4.939 4.340 0.003 0.000 0.288 190 L C 0.210 177.186 176.870 0.176 0.000 1.046 190 L CA -0.070 54.902 54.840 0.221 0.000 0.805 190 L CB 0.821 43.003 42.059 0.205 0.000 1.193 190 L HN 0.377 nan 8.230 nan 0.000 0.426 191 T N 3.064 117.678 114.554 0.100 0.000 2.863 191 T HA 0.743 5.095 4.350 0.003 0.000 0.285 191 T C -0.305 174.381 174.700 -0.022 0.000 1.009 191 T CA -0.557 61.548 62.100 0.008 0.000 0.989 191 T CB 1.189 70.043 68.868 -0.023 0.000 1.004 191 T HN 0.478 nan 8.240 nan 0.000 0.455 192 I N 1.868 122.406 120.570 -0.054 0.000 2.418 192 I HA 0.622 4.793 4.170 0.003 0.000 0.287 192 I C 0.368 176.421 176.117 -0.107 0.000 1.008 192 I CA -0.824 60.427 61.300 -0.082 0.000 1.104 192 I CB 2.021 39.969 38.000 -0.087 0.000 1.264 192 I HN 0.986 nan 8.210 nan 0.000 0.438 193 G N 7.143 115.860 108.800 -0.138 0.000 2.626 193 G HA2 0.717 4.679 3.960 0.003 0.000 0.304 193 G HA3 0.717 4.679 3.960 0.003 0.000 0.304 193 G C -0.902 173.842 174.900 -0.259 0.000 1.385 193 G CA -0.375 44.614 45.100 -0.185 0.000 0.957 193 G HN 0.463 nan 8.290 nan 0.000 0.504 194 I N 2.113 122.452 120.570 -0.385 0.000 2.321 194 I HA 0.486 4.658 4.170 0.003 0.000 0.291 194 I C 0.440 175.936 176.117 -1.034 0.000 0.998 194 I CA -0.167 60.764 61.300 -0.614 0.000 1.227 194 I CB 1.717 39.318 38.000 -0.665 0.000 1.368 194 I HN 0.445 nan 8.210 nan 0.000 0.466 195 S N 3.556 118.806 115.700 -0.751 0.000 2.806 195 S HA 0.967 5.439 4.470 0.003 0.000 0.306 195 S C -0.302 174.195 174.600 -0.172 0.000 1.167 195 S CA 0.169 57.985 58.200 -0.641 0.000 0.847 195 S CB 1.746 64.781 63.200 -0.274 0.000 1.216 195 S HN 1.119 nan 8.310 nan 0.000 0.532 196 G N 1.341 110.225 108.800 0.139 0.000 2.631 196 G HA2 -0.012 3.950 3.960 0.003 0.000 0.504 196 G HA3 -0.012 3.950 3.960 0.003 0.000 0.504 196 G C -3.294 171.811 174.900 0.342 0.000 1.306 196 G CA -0.482 44.731 45.100 0.188 0.000 0.897 196 G HN 0.666 nan 8.290 nan 0.000 0.520 197 P HA 0.330 nan 4.420 nan 0.000 0.274 197 P C 0.084 177.475 177.300 0.152 0.000 1.237 197 P CA -0.138 63.044 63.100 0.137 0.000 0.793 197 P CB 0.712 32.454 31.700 0.071 0.000 0.977 198 D N 0.815 121.240 120.400 0.041 0.000 2.182 198 D HA -0.162 4.480 4.640 0.003 0.000 0.201 198 D C 1.350 177.666 176.300 0.027 0.000 0.986 198 D CA 1.487 55.486 54.000 -0.002 0.000 0.847 198 D CB -0.502 40.244 40.800 -0.090 0.000 0.942 198 D HN 0.515 nan 8.370 nan 0.000 0.467 199 N N -0.530 118.182 118.700 0.020 0.000 2.398 199 N HA 0.073 4.815 4.740 0.003 0.000 0.188 199 N C 0.817 176.338 175.510 0.019 0.000 1.122 199 N CA 0.546 53.600 53.050 0.007 0.000 0.866 199 N CB 0.433 38.918 38.487 -0.002 0.000 0.970 199 N HN 0.098 nan 8.380 nan 0.000 0.462 200 G N -1.228 107.601 108.800 0.050 0.000 5.648 200 G HA2 0.479 4.441 3.960 0.003 0.000 0.192 200 G HA3 0.479 4.441 3.960 0.003 0.000 0.192 200 G C -0.239 174.702 174.900 0.069 0.000 0.694 200 G CA -0.038 45.091 45.100 0.049 0.000 0.654 200 G HN 0.485 nan 8.290 nan 0.000 0.324 201 A N -0.088 122.799 122.820 0.111 0.000 2.466 201 A HA 0.624 4.945 4.320 0.003 0.000 0.238 201 A C -0.008 177.578 177.584 0.004 0.000 1.074 201 A CA 0.277 52.376 52.037 0.103 0.000 0.774 201 A CB 0.903 20.034 19.000 0.218 0.000 1.015 201 A HN 0.841 nan 8.150 nan 0.000 0.498 202 V N 1.161 121.036 119.914 -0.065 0.000 2.577 202 V HA 0.557 4.679 4.120 0.003 0.000 0.303 202 V C 0.398 176.407 176.094 -0.142 0.000 1.042 202 V CA -0.234 62.024 62.300 -0.071 0.000 0.872 202 V CB 1.526 33.323 31.823 -0.043 0.000 0.998 202 V HN 1.239 nan 8.190 nan 0.000 0.423 203 A N 4.970 127.711 122.820 -0.131 0.000 2.347 203 A HA 0.657 4.979 4.320 0.003 0.000 0.287 203 A C -0.328 177.175 177.584 -0.135 0.000 1.199 203 A CA -0.246 51.691 52.037 -0.166 0.000 0.851 203 A CB 0.432 19.325 19.000 -0.179 0.000 1.118 203 A HN 0.707 nan 8.150 nan 0.000 0.525 204 V N 5.156 124.992 119.914 -0.130 0.000 2.364 204 V HA 0.241 4.363 4.120 0.003 0.000 0.272 204 V C 0.079 176.125 176.094 -0.081 0.000 1.036 204 V CA -0.188 62.058 62.300 -0.089 0.000 0.880 204 V CB 0.818 32.598 31.823 -0.071 0.000 0.991 204 V HN 0.717 nan 8.190 nan 0.000 0.460 205 L N 5.762 126.946 121.223 -0.065 0.000 2.289 205 L HA 0.606 4.948 4.340 0.003 0.000 0.285 205 L C -0.001 176.870 176.870 0.003 0.000 1.049 205 L CA -0.521 54.294 54.840 -0.042 0.000 0.804 205 L CB 1.202 43.227 42.059 -0.057 0.000 1.195 205 L HN 0.558 nan 8.230 nan 0.000 0.428 206 K N 3.047 123.469 120.400 0.035 0.000 2.371 206 K HA 0.452 4.774 4.320 0.003 0.000 0.251 206 K C -1.639 175.057 176.600 0.161 0.000 0.934 206 K CA -0.749 55.586 56.287 0.080 0.000 0.798 206 K CB 2.878 35.411 32.500 0.055 0.000 1.204 206 K HN 0.374 nan 8.250 nan 0.000 0.427 207 Y N 2.415 122.728 120.300 0.021 0.000 2.326 207 Y HA 0.126 4.677 4.550 0.003 0.000 0.329 207 Y C 0.055 175.983 175.900 0.046 0.000 0.973 207 Y CA -0.429 57.686 58.100 0.025 0.000 1.162 207 Y CB 1.066 39.521 38.460 -0.008 0.000 1.147 207 Y HN 0.843 nan 8.280 nan 0.000 0.456 208 N N 4.172 122.742 118.700 -0.217 0.000 2.721 208 N HA -0.210 4.532 4.740 0.003 0.000 0.249 208 N C 0.714 176.241 175.510 0.029 0.000 1.072 208 N CA 1.786 54.779 53.050 -0.094 0.000 0.710 208 N CB -1.152 37.248 38.487 -0.145 0.000 0.993 208 N HN 1.394 nan 8.380 nan 0.000 0.547 209 G N -1.903 106.933 108.800 0.059 0.000 2.184 209 G HA2 -0.311 3.651 3.960 0.003 0.000 0.264 209 G HA3 -0.311 3.651 3.960 0.003 0.000 0.264 209 G C 0.190 175.134 174.900 0.073 0.000 0.975 209 G CA 0.495 45.637 45.100 0.069 0.000 0.642 209 G HN 0.546 nan 8.290 nan 0.000 0.536 210 I N 1.170 121.787 120.570 0.079 0.000 2.412 210 I HA 0.435 4.606 4.170 0.003 0.000 0.296 210 I C 0.895 177.058 176.117 0.077 0.000 0.987 210 I CA -1.156 60.190 61.300 0.076 0.000 1.180 210 I CB 1.560 39.607 38.000 0.077 0.000 1.340 210 I HN -0.005 nan 8.210 nan 0.000 0.455 211 I N 5.324 125.926 120.570 0.054 0.000 2.598 211 I HA -0.008 4.163 4.170 0.003 0.000 0.284 211 I C 1.097 177.234 176.117 0.032 0.000 1.140 211 I CA 0.518 61.840 61.300 0.037 0.000 1.420 211 I CB 0.578 38.590 38.000 0.021 0.000 1.387 211 I HN 0.772 nan 8.210 nan 0.000 0.553 212 T N -0.280 114.289 114.554 0.025 0.000 2.959 212 T HA 0.262 4.614 4.350 0.003 0.000 0.254 212 T C 0.142 174.828 174.700 -0.023 0.000 1.003 212 T CA -0.237 61.866 62.100 0.005 0.000 0.950 212 T CB 0.471 69.342 68.868 0.005 0.000 1.090 212 T HN 0.546 nan 8.240 nan 0.000 0.503 213 D N -0.768 119.616 120.400 -0.027 0.000 2.710 213 D HA 0.485 5.127 4.640 0.003 0.000 0.276 213 D C -1.755 174.515 176.300 -0.051 0.000 1.267 213 D CA -0.149 53.825 54.000 -0.043 0.000 0.772 213 D CB 2.001 42.765 40.800 -0.060 0.000 1.299 213 D HN -0.037 nan 8.370 nan 0.000 0.421 214 T N 0.826 115.347 114.554 -0.055 0.000 2.933 214 T HA 0.691 5.043 4.350 0.003 0.000 0.305 214 T C -0.890 173.769 174.700 -0.069 0.000 1.092 214 T CA -0.378 61.686 62.100 -0.060 0.000 1.008 214 T CB 0.785 69.631 68.868 -0.036 0.000 1.102 214 T HN 0.220 nan 8.240 nan 0.000 0.469 215 I N 3.180 123.696 120.570 -0.090 0.000 2.447 215 I HA 0.465 4.637 4.170 0.003 0.000 0.287 215 I C -0.474 175.647 176.117 0.006 0.000 1.023 215 I CA -1.015 60.244 61.300 -0.069 0.000 1.083 215 I CB 1.998 39.860 38.000 -0.229 0.000 1.245 215 I HN 0.283 nan 8.210 nan 0.000 0.434 216 K N 4.574 125.020 120.400 0.076 0.000 2.130 216 K HA 0.352 4.673 4.320 0.003 0.000 0.268 216 K C 0.016 176.736 176.600 0.199 0.000 0.983 216 K CA -0.250 56.096 56.287 0.097 0.000 0.893 216 K CB 1.579 34.126 32.500 0.077 0.000 1.066 216 K HN 0.499 nan 8.250 nan 0.000 0.450 217 S N 3.938 119.708 115.700 0.117 0.000 2.702 217 S HA -0.058 4.414 4.470 0.003 0.000 0.314 217 S C 0.403 175.078 174.600 0.124 0.000 1.244 217 S CA 0.474 58.699 58.200 0.041 0.000 1.058 217 S CB -0.067 63.114 63.200 -0.032 0.000 0.783 217 S HN 0.719 nan 8.310 nan 0.000 0.503 218 W N 5.509 126.827 121.300 0.030 0.000 3.107 218 W HA 0.484 5.145 4.660 0.003 0.000 0.293 218 W C 1.200 177.719 176.519 -0.000 0.000 1.239 218 W CA -0.537 56.818 57.345 0.016 0.000 1.653 218 W CB 0.221 29.692 29.460 0.018 0.000 1.068 218 W HN 0.470 nan 8.180 nan 0.000 0.615 219 R N 1.135 121.376 120.500 -0.432 0.000 2.476 219 R HA 0.083 4.425 4.340 0.003 0.000 0.276 219 R C 0.051 176.240 176.300 -0.184 0.000 0.941 219 R CA 0.046 55.975 56.100 -0.286 0.000 1.088 219 R CB -0.768 29.287 30.300 -0.408 0.000 1.216 219 R HN 0.150 nan 8.270 nan 0.000 0.533 220 N N 1.795 120.403 118.700 -0.154 0.000 2.735 220 N HA -0.211 4.530 4.740 0.003 0.000 0.248 220 N C -0.608 174.853 175.510 -0.082 0.000 1.083 220 N CA 0.855 53.856 53.050 -0.081 0.000 0.703 220 N CB -1.278 37.184 38.487 -0.042 0.000 1.005 220 N HN 0.234 nan 8.380 nan 0.000 0.550 221 N N 0.641 119.270 118.700 -0.119 0.000 2.722 221 N HA 0.272 5.014 4.740 0.003 0.000 0.242 221 N C -0.379 175.091 175.510 -0.068 0.000 1.398 221 N CA -0.385 52.612 53.050 -0.088 0.000 0.755 221 N CB -0.119 38.309 38.487 -0.099 0.000 1.268 221 N HN 0.277 nan 8.380 nan 0.000 0.522 222 I N 0.729 121.295 120.570 -0.008 0.000 7.474 222 I HA -0.328 3.844 4.170 0.003 0.000 0.126 222 I C -0.058 176.124 176.117 0.108 0.000 1.805 222 I CA 0.003 61.350 61.300 0.079 0.000 2.128 222 I CB -0.799 37.202 38.000 0.002 0.000 3.592 222 I HN 0.346 nan 8.210 nan 0.000 0.196 223 L N 6.649 127.929 121.223 0.095 0.000 2.578 223 L HA 0.255 4.597 4.340 0.003 0.000 0.279 223 L C 0.811 177.772 176.870 0.152 0.000 1.227 223 L CA 0.896 55.743 54.840 0.011 0.000 0.900 223 L CB 0.205 42.247 42.059 -0.029 0.000 1.144 223 L HN 0.552 nan 8.230 nan 0.000 0.496 224 R N 2.637 123.207 120.500 0.117 0.000 2.604 224 R HA 0.610 4.951 4.340 0.003 0.000 0.270 224 R C -0.926 175.461 176.300 0.144 0.000 1.052 224 R CA -0.729 55.479 56.100 0.180 0.000 0.902 224 R CB 1.320 31.761 30.300 0.234 0.000 1.233 224 R HN 0.582 nan 8.270 nan 0.000 0.455 225 T N -0.560 114.069 114.554 0.125 0.000 2.644 225 T HA 0.179 4.531 4.350 0.003 0.000 0.253 225 T C 0.760 175.519 174.700 0.100 0.000 0.910 225 T CA -0.347 61.814 62.100 0.103 0.000 1.066 225 T CB 1.462 70.355 68.868 0.042 0.000 1.484 225 T HN 0.671 nan 8.240 nan 0.000 0.560 226 Q N 0.029 119.860 119.800 0.052 0.000 2.084 226 Q HA -0.046 4.296 4.340 0.003 0.000 0.202 226 Q C -0.012 176.016 176.000 0.046 0.000 0.978 226 Q CA 1.326 57.153 55.803 0.039 0.000 0.844 226 Q CB 0.028 28.757 28.738 -0.014 0.000 0.898 226 Q HN 0.620 nan 8.270 nan 0.000 0.426 227 E N -0.244 119.951 120.200 -0.009 0.000 2.971 227 E HA -0.179 4.173 4.350 0.003 0.000 0.278 227 E C -0.424 176.101 176.600 -0.124 0.000 1.009 227 E CA 1.218 57.650 56.400 0.053 0.000 0.862 227 E CB -2.237 27.673 29.700 0.350 0.000 1.436 227 E HN 0.469 nan 8.360 nan 0.000 0.434 228 S N -1.548 113.842 115.700 -0.517 0.000 2.688 228 S HA 0.497 4.969 4.470 0.003 0.000 0.275 228 S C -0.305 173.861 174.600 -0.723 0.000 1.175 228 S CA -0.751 57.106 58.200 -0.571 0.000 0.818 228 S CB 1.818 65.177 63.200 0.266 0.000 1.157 228 S HN 0.209 nan 8.310 nan 0.000 0.482 229 E N 0.155 120.257 120.200 -0.163 0.000 2.384 229 E HA 0.374 4.726 4.350 0.003 0.000 0.266 229 E C 0.537 177.192 176.600 0.091 0.000 1.012 229 E CA -0.879 55.556 56.400 0.060 0.000 0.901 229 E CB -0.133 29.787 29.700 0.366 0.000 0.967 229 E HN 0.790 nan 8.360 nan 0.000 0.435 230 c N 1.993 120.649 118.600 0.094 0.000 2.705 230 c HA 0.665 5.237 4.570 0.003 0.000 0.348 230 c C 0.659 174.884 174.090 0.226 0.000 1.386 230 c CA -0.464 55.961 56.329 0.159 0.000 2.361 230 c CB -0.306 42.287 42.510 0.139 0.000 2.486 230 c HN 0.831 nan 8.230 nan 0.000 0.728 231 A N -0.358 122.624 122.820 0.271 0.000 2.342 231 A HA 0.689 5.011 4.320 0.003 0.000 0.323 231 A C -0.607 177.183 177.584 0.344 0.000 1.125 231 A CA -0.350 51.854 52.037 0.278 0.000 0.785 231 A CB 0.478 19.605 19.000 0.212 0.000 1.221 231 A HN 1.068 nan 8.150 nan 0.000 0.463 232 c N 1.577 120.340 118.600 0.271 0.000 2.455 232 c HA 0.773 5.345 4.570 0.003 0.000 0.320 232 c C -0.232 173.997 174.090 0.232 0.000 1.226 232 c CA -0.553 55.931 56.329 0.258 0.000 1.569 232 c CB 0.828 43.435 42.510 0.162 0.000 2.200 232 c HN 0.643 nan 8.230 nan 0.000 0.491 233 V N 3.400 123.482 119.914 0.281 0.000 2.612 233 V HA 0.480 4.602 4.120 0.003 0.000 0.301 233 V C 0.046 176.245 176.094 0.175 0.000 1.059 233 V CA -0.342 62.076 62.300 0.197 0.000 0.886 233 V CB 1.651 33.575 31.823 0.167 0.000 1.007 233 V HN 0.975 nan 8.190 nan 0.000 0.426 234 N N 3.661 122.424 118.700 0.105 0.000 2.740 234 N HA -0.184 4.558 4.740 0.003 0.000 0.248 234 N C 0.986 176.532 175.510 0.061 0.000 1.062 234 N CA 1.876 54.970 53.050 0.075 0.000 0.704 234 N CB -1.016 37.517 38.487 0.078 0.000 0.968 234 N HN 1.886 nan 8.380 nan 0.000 0.547 235 G N -2.518 106.311 108.800 0.049 0.000 2.159 235 G HA2 -0.250 3.712 3.960 0.003 0.000 0.256 235 G HA3 -0.250 3.712 3.960 0.003 0.000 0.256 235 G C -0.057 174.833 174.900 -0.018 0.000 0.977 235 G CA 0.524 45.632 45.100 0.014 0.000 0.652 235 G HN 0.832 nan 8.290 nan 0.000 0.531 236 S N -0.701 115.001 115.700 0.004 0.000 2.500 236 S HA 0.694 5.165 4.470 0.003 0.000 0.301 236 S C 0.003 174.489 174.600 -0.191 0.000 1.092 236 S CA -0.350 57.767 58.200 -0.139 0.000 1.030 236 S CB 2.261 65.380 63.200 -0.135 0.000 1.031 236 S HN 0.585 nan 8.310 nan 0.000 0.483 237 c N 2.666 121.043 118.600 -0.373 0.000 2.493 237 c HA 0.780 5.351 4.570 0.003 0.000 0.326 237 c C -0.866 172.966 174.090 -0.430 0.000 1.200 237 c CA -0.826 55.385 56.329 -0.196 0.000 1.739 237 c CB 0.065 42.566 42.510 -0.014 0.000 2.300 237 c HN 0.830 nan 8.230 nan 0.000 0.500 238 F N 0.655 120.701 119.950 0.159 0.000 2.556 238 F HA 0.678 5.206 4.527 0.003 0.000 0.314 238 F C 0.404 176.332 175.800 0.213 0.000 1.106 238 F CA -0.310 57.824 58.000 0.222 0.000 0.911 238 F CB 2.112 41.336 39.000 0.374 0.000 1.190 238 F HN 0.517 nan 8.300 nan 0.000 0.448 239 T N 1.666 116.437 114.554 0.362 0.000 2.841 239 T HA 0.770 5.122 4.350 0.003 0.000 0.296 239 T C -1.816 173.055 174.700 0.284 0.000 1.166 239 T CA -0.518 61.749 62.100 0.277 0.000 1.007 239 T CB 1.674 70.641 68.868 0.165 0.000 1.253 239 T HN 0.313 nan 8.240 nan 0.000 0.511 240 V N 3.567 123.623 119.914 0.237 0.000 2.540 240 V HA 0.641 4.763 4.120 0.003 0.000 0.302 240 V C -0.346 175.908 176.094 0.266 0.000 1.035 240 V CA -0.685 61.742 62.300 0.212 0.000 0.873 240 V CB 1.643 33.547 31.823 0.136 0.000 0.992 240 V HN 0.820 nan 8.190 nan 0.000 0.428 241 M N 2.751 122.583 119.600 0.387 0.000 2.591 241 M HA 0.628 5.110 4.480 0.003 0.000 0.306 241 M C -0.678 175.890 176.300 0.447 0.000 1.190 241 M CA -0.426 55.119 55.300 0.409 0.000 0.889 241 M CB 2.752 35.663 32.600 0.518 0.000 1.728 241 M HN 0.569 nan 8.290 nan 0.000 0.458 242 T N 0.231 114.959 114.554 0.289 0.000 2.893 242 T HA 0.559 4.911 4.350 0.003 0.000 0.291 242 T C -1.473 173.168 174.700 -0.097 0.000 1.028 242 T CA -0.624 61.591 62.100 0.191 0.000 0.995 242 T CB 1.962 70.932 68.868 0.171 0.000 1.051 242 T HN 0.544 nan 8.240 nan 0.000 0.470 243 D N -0.164 120.045 120.400 -0.319 0.000 2.947 243 D HA 0.638 5.280 4.640 0.003 0.000 0.224 243 D C -0.006 176.070 176.300 -0.373 0.000 1.230 243 D CA 0.461 54.136 54.000 -0.541 0.000 0.871 243 D CB 1.877 41.882 40.800 -1.324 0.000 1.671 243 D HN 0.968 nan 8.370 nan 0.000 0.507 244 G N 2.463 111.119 108.800 -0.239 0.000 2.316 244 G HA2 0.016 3.978 3.960 0.003 0.000 0.349 244 G HA3 0.016 3.978 3.960 0.003 0.000 0.349 244 G C -2.908 171.954 174.900 -0.063 0.000 1.274 244 G CA -0.976 44.028 45.100 -0.160 0.000 1.018 244 G HN 0.425 nan 8.290 nan 0.000 0.486 245 P HA 0.233 nan 4.420 nan 0.000 0.267 245 P C 0.947 178.306 177.300 0.098 0.000 1.200 245 P CA 0.693 63.777 63.100 -0.026 0.000 0.772 245 P CB 0.880 32.514 31.700 -0.110 0.000 0.855 246 S N 0.278 116.023 115.700 0.076 0.000 2.575 246 S HA -0.003 4.469 4.470 0.003 0.000 0.215 246 S C 0.711 175.258 174.600 -0.088 0.000 0.966 246 S CA 0.200 58.467 58.200 0.112 0.000 0.911 246 S CB -0.897 62.367 63.200 0.107 0.000 0.780 246 S HN 0.533 nan 8.310 nan 0.000 0.514 247 N N 0.305 118.927 118.700 -0.130 0.000 2.238 247 N HA 0.506 5.248 4.740 0.003 0.000 0.235 247 N C 0.299 175.532 175.510 -0.463 0.000 1.209 247 N CA 0.028 52.976 53.050 -0.171 0.000 0.879 247 N CB 0.882 39.321 38.487 -0.079 0.000 1.136 247 N HN 0.403 nan 8.380 nan 0.000 0.517 248 G N -1.043 107.270 108.800 -0.812 0.000 2.489 248 G HA2 0.204 4.166 3.960 0.003 0.000 0.305 248 G HA3 0.204 4.166 3.960 0.003 0.000 0.305 248 G C -1.726 172.373 174.900 -1.336 0.000 1.311 248 G CA -0.800 43.313 45.100 -1.646 0.000 0.813 248 G HN -0.025 nan 8.290 nan 0.000 0.480 249 Q N 0.230 119.212 119.800 -1.364 0.000 2.269 249 Q HA 0.420 4.762 4.340 0.003 0.000 0.300 249 Q C 0.420 176.294 176.000 -0.212 0.000 1.070 249 Q CA 0.755 56.272 55.803 -0.476 0.000 0.957 249 Q CB 1.014 29.621 28.738 -0.219 0.000 1.131 249 Q HN 0.867 nan 8.270 nan 0.000 0.377 250 A N 2.688 125.452 122.820 -0.094 0.000 2.464 250 A HA 0.667 4.989 4.320 0.003 0.000 0.268 250 A C -0.613 176.520 177.584 -0.751 0.000 1.244 250 A CA -0.474 51.395 52.037 -0.280 0.000 0.871 250 A CB 1.637 20.561 19.000 -0.127 0.000 1.400 250 A HN 0.562 nan 8.150 nan 0.000 0.455 251 S N -1.021 114.304 115.700 -0.625 0.000 2.472 251 S HA 0.706 5.178 4.470 0.003 0.000 0.303 251 S C -1.702 172.670 174.600 -0.381 0.000 1.099 251 S CA -0.350 57.545 58.200 -0.508 0.000 1.077 251 S CB 0.169 63.423 63.200 0.091 0.000 1.031 251 S HN 0.425 nan 8.310 nan 0.000 0.487 252 Y N 2.797 123.185 120.300 0.147 0.000 2.338 252 Y HA 0.542 5.094 4.550 0.003 0.000 0.333 252 Y C 0.189 176.048 175.900 -0.068 0.000 0.968 252 Y CA -1.014 57.123 58.100 0.062 0.000 1.123 252 Y CB 1.459 39.881 38.460 -0.063 0.000 1.165 252 Y HN 0.362 nan 8.280 nan 0.000 0.452 253 K N 4.256 124.701 120.400 0.074 0.000 2.324 253 K HA 0.625 4.947 4.320 0.003 0.000 0.253 253 K C -1.099 175.272 176.600 -0.380 0.000 0.932 253 K CA -0.771 55.306 56.287 -0.349 0.000 0.799 253 K CB 2.632 34.675 32.500 -0.761 0.000 1.154 253 K HN 0.614 nan 8.250 nan 0.000 0.425 254 I N 2.604 122.831 120.570 -0.571 0.000 2.428 254 I HA 0.358 4.530 4.170 0.003 0.000 0.296 254 I C -0.635 175.125 176.117 -0.595 0.000 0.985 254 I CA -0.636 60.370 61.300 -0.491 0.000 1.260 254 I CB 0.605 38.170 38.000 -0.726 0.000 1.389 254 I HN 0.340 nan 8.210 nan 0.000 0.484 255 F N 4.316 124.200 119.950 -0.111 0.000 2.520 255 F HA 0.478 5.007 4.527 0.003 0.000 0.322 255 F C 0.059 175.826 175.800 -0.054 0.000 1.103 255 F CA -0.764 57.185 58.000 -0.085 0.000 0.926 255 F CB 1.774 40.731 39.000 -0.072 0.000 1.154 255 F HN 0.290 nan 8.300 nan 0.000 0.453 256 K N 5.525 125.955 120.400 0.050 0.000 2.274 256 K HA 0.676 4.998 4.320 0.003 0.000 0.262 256 K C -1.131 175.353 176.600 -0.193 0.000 0.961 256 K CA -0.628 55.530 56.287 -0.215 0.000 0.833 256 K CB 0.970 33.392 32.500 -0.131 0.000 1.102 256 K HN 0.774 nan 8.250 nan 0.000 0.436 257 M N 1.910 121.331 119.600 -0.299 0.000 2.530 257 M HA 0.493 4.975 4.480 0.003 0.000 0.307 257 M C -1.296 174.861 176.300 -0.238 0.000 1.161 257 M CA -0.784 54.395 55.300 -0.203 0.000 0.903 257 M CB 2.147 34.666 32.600 -0.135 0.000 1.711 257 M HN 0.449 nan 8.290 nan 0.000 0.451 258 E N 1.390 121.465 120.200 -0.208 0.000 2.224 258 E HA 0.374 4.726 4.350 0.003 0.000 0.265 258 E C -1.137 175.265 176.600 -0.329 0.000 0.878 258 E CA -0.834 55.430 56.400 -0.227 0.000 0.759 258 E CB 2.097 31.695 29.700 -0.170 0.000 1.164 258 E HN 0.698 nan 8.360 nan 0.000 0.414 259 K N 1.385 121.458 120.400 -0.545 0.000 3.077 259 K HA -0.278 4.043 4.320 0.003 0.000 0.264 259 K C 0.644 176.741 176.600 -0.840 0.000 1.008 259 K CA 0.581 56.158 56.287 -1.183 0.000 0.740 259 K CB -1.591 30.444 32.500 -0.775 0.000 1.273 259 K HN 1.119 nan 8.250 nan 0.000 0.477 260 G N 0.333 108.877 108.800 -0.428 0.000 2.168 260 G HA2 -0.385 3.577 3.960 0.003 0.000 0.263 260 G HA3 -0.385 3.577 3.960 0.003 0.000 0.263 260 G C -0.065 174.763 174.900 -0.119 0.000 0.977 260 G CA 0.959 45.984 45.100 -0.124 0.000 0.659 260 G HN 0.433 nan 8.290 nan 0.000 0.533 261 K N 0.517 120.820 120.400 -0.160 0.000 2.323 261 K HA 0.587 4.909 4.320 0.003 0.000 0.259 261 K C 0.411 176.952 176.600 -0.098 0.000 0.947 261 K CA -0.838 55.381 56.287 -0.113 0.000 0.819 261 K CB 1.646 34.079 32.500 -0.112 0.000 1.109 261 K HN 0.001 nan 8.250 nan 0.000 0.429 262 V N 5.501 125.376 119.914 -0.065 0.000 2.493 262 V HA -0.045 4.077 4.120 0.003 0.000 0.292 262 V C 1.186 177.262 176.094 -0.030 0.000 1.016 262 V CA 0.184 62.470 62.300 -0.023 0.000 1.097 262 V CB 0.772 32.617 31.823 0.038 0.000 0.947 262 V HN 0.764 nan 8.190 nan 0.000 0.479 263 V N 1.750 121.639 119.914 -0.041 0.000 3.570 263 V HA 0.470 4.591 4.120 0.003 0.000 0.257 263 V C 0.464 176.539 176.094 -0.031 0.000 1.272 263 V CA 0.417 62.690 62.300 -0.044 0.000 1.079 263 V CB -0.017 31.768 31.823 -0.063 0.000 0.829 263 V HN 0.738 nan 8.190 nan 0.000 0.454 264 K N 0.689 121.073 120.400 -0.026 0.000 2.562 264 K HA 0.625 4.947 4.320 0.003 0.000 0.267 264 K C -1.293 175.263 176.600 -0.073 0.000 0.938 264 K CA 0.326 56.589 56.287 -0.040 0.000 0.840 264 K CB 2.399 34.886 32.500 -0.021 0.000 1.390 264 K HN 0.502 nan 8.250 nan 0.000 0.428 265 S N 0.476 116.075 115.700 -0.168 0.000 2.588 265 S HA 0.767 5.238 4.470 0.003 0.000 0.275 265 S C -1.393 172.985 174.600 -0.369 0.000 1.130 265 S CA -0.702 57.262 58.200 -0.393 0.000 0.855 265 S CB 2.001 64.803 63.200 -0.664 0.000 1.116 265 S HN 0.227 nan 8.310 nan 0.000 0.472 266 V N 1.352 120.991 119.914 -0.458 0.000 2.733 266 V HA 0.508 4.629 4.120 0.003 0.000 0.306 266 V C -0.501 175.344 176.094 -0.415 0.000 1.084 266 V CA -0.646 61.456 62.300 -0.330 0.000 0.905 266 V CB 1.700 33.415 31.823 -0.179 0.000 1.010 266 V HN 1.042 nan 8.190 nan 0.000 0.424 267 E N 3.957 123.959 120.200 -0.330 0.000 2.229 267 E HA 0.460 4.812 4.350 0.003 0.000 0.283 267 E C -0.782 175.677 176.600 -0.236 0.000 1.030 267 E CA -0.575 55.644 56.400 -0.302 0.000 0.836 267 E CB 0.943 30.491 29.700 -0.254 0.000 1.068 267 E HN 0.596 nan 8.360 nan 0.000 0.401 268 L N 3.924 124.962 121.223 -0.308 0.000 2.455 268 L HA 0.060 4.402 4.340 0.003 0.000 0.272 268 L C 0.444 177.263 176.870 -0.086 0.000 1.174 268 L CA -0.046 54.563 54.840 -0.384 0.000 0.869 268 L CB 0.242 42.015 42.059 -0.476 0.000 1.130 268 L HN 0.573 nan 8.230 nan 0.000 0.474 269 D N 3.840 124.267 120.400 0.045 0.000 2.483 269 D HA 0.364 5.005 4.640 0.003 0.000 0.220 269 D C -0.224 176.099 176.300 0.037 0.000 1.173 269 D CA -0.024 54.020 54.000 0.073 0.000 0.964 269 D CB 0.791 41.655 40.800 0.108 0.000 1.046 269 D HN 0.566 nan 8.370 nan 0.000 0.517 270 A N 4.764 127.620 122.820 0.059 0.000 3.317 270 A HA 0.368 4.690 4.320 0.003 0.000 0.307 270 A C -2.593 175.134 177.584 0.239 0.000 1.003 270 A CA -1.070 50.965 52.037 -0.004 0.000 0.882 270 A CB 0.602 19.618 19.000 0.028 0.000 1.136 270 A HN 0.282 nan 8.150 nan 0.000 0.488 271 P HA 0.136 nan 4.420 nan 0.000 0.271 271 P C 0.347 177.924 177.300 0.462 0.000 1.216 271 P CA 0.543 63.830 63.100 0.313 0.000 0.771 271 P CB 0.854 32.676 31.700 0.203 0.000 0.864 272 N N -0.216 118.820 118.700 0.561 0.000 2.936 272 N HA -0.205 4.537 4.740 0.003 0.000 0.236 272 N C -0.873 174.984 175.510 0.579 0.000 0.930 272 N CA 1.275 54.640 53.050 0.524 0.000 0.966 272 N CB -1.752 36.890 38.487 0.259 0.000 1.090 272 N HN 0.365 nan 8.380 nan 0.000 0.592 273 Y N -0.328 120.258 120.300 0.477 0.000 2.403 273 Y HA 0.572 5.123 4.550 0.003 0.000 0.323 273 Y C -0.131 176.074 175.900 0.508 0.000 1.226 273 Y CA -0.485 57.874 58.100 0.431 0.000 1.235 273 Y CB 0.852 39.510 38.460 0.331 0.000 1.248 273 Y HN 0.090 nan 8.280 nan 0.000 0.489 274 Y N 1.586 121.979 120.300 0.155 0.000 2.396 274 Y HA 0.501 5.053 4.550 0.003 0.000 0.332 274 Y C -2.044 173.508 175.900 -0.581 0.000 1.034 274 Y CA -1.198 56.887 58.100 -0.024 0.000 1.057 274 Y CB 0.903 39.545 38.460 0.304 0.000 1.220 274 Y HN 0.550 nan 8.280 nan 0.000 0.440 275 Y N 3.995 123.670 120.300 -1.043 0.000 2.409 275 Y HA 0.593 5.145 4.550 0.003 0.000 0.343 275 Y C -0.312 175.367 175.900 -0.369 0.000 0.973 275 Y CA -0.780 56.964 58.100 -0.593 0.000 1.064 275 Y CB 2.259 40.331 38.460 -0.646 0.000 1.207 275 Y HN 0.634 nan 8.280 nan 0.000 0.452 276 E N 1.062 121.300 120.200 0.062 0.000 2.380 276 E HA 0.255 4.606 4.350 0.003 0.000 0.281 276 E C -1.336 175.337 176.600 0.122 0.000 0.999 276 E CA -0.630 55.849 56.400 0.132 0.000 0.800 276 E CB 1.217 31.085 29.700 0.281 0.000 1.228 276 E HN 0.732 nan 8.360 nan 0.000 0.436 277 E N 0.671 120.944 120.200 0.121 0.000 2.228 277 E HA -0.236 4.115 4.350 0.003 0.000 0.213 277 E C -0.877 175.770 176.600 0.079 0.000 1.282 277 E CA 0.462 56.913 56.400 0.084 0.000 0.707 277 E CB -1.719 27.986 29.700 0.008 0.000 1.150 277 E HN 0.381 nan 8.360 nan 0.000 0.362 278 c N 1.132 119.802 118.600 0.116 0.000 2.648 278 c HA 0.141 4.713 4.570 0.003 0.000 0.419 278 c C 1.200 175.370 174.090 0.134 0.000 1.352 278 c CA -0.231 56.181 56.329 0.139 0.000 1.816 278 c CB 0.429 43.042 42.510 0.171 0.000 2.598 278 c HN 0.337 nan 8.230 nan 0.000 0.598 279 S N 2.335 118.123 115.700 0.147 0.000 2.404 279 S HA 0.344 4.816 4.470 0.003 0.000 0.309 279 S C -0.304 174.410 174.600 0.191 0.000 1.076 279 S CA -0.399 57.900 58.200 0.166 0.000 1.095 279 S CB 0.152 63.448 63.200 0.160 0.000 0.972 279 S HN 0.831 nan 8.310 nan 0.000 0.484 280 c N 4.340 123.055 118.600 0.191 0.000 2.379 280 c HA 0.779 5.351 4.570 0.003 0.000 0.323 280 c C -0.455 173.755 174.090 0.200 0.000 1.262 280 c CA -1.039 55.368 56.329 0.130 0.000 1.581 280 c CB -0.565 42.032 42.510 0.145 0.000 2.221 280 c HN 0.923 nan 8.230 nan 0.000 0.497 281 Y N 1.840 122.196 120.300 0.094 0.000 2.553 281 Y HA 0.827 5.379 4.550 0.003 0.000 0.347 281 Y C -3.080 172.837 175.900 0.029 0.000 1.019 281 Y CA -3.187 54.987 58.100 0.122 0.000 1.032 281 Y CB 0.946 39.546 38.460 0.233 0.000 1.284 281 Y HN 0.428 nan 8.280 nan 0.000 0.466 282 P HA 0.249 nan 4.420 nan 0.000 0.286 282 P C -1.500 175.884 177.300 0.140 0.000 1.261 282 P CA -0.369 62.760 63.100 0.049 0.000 0.821 282 P CB 1.685 33.432 31.700 0.078 0.000 1.013 283 N N 1.359 120.065 118.700 0.010 0.000 2.571 283 N HA 0.368 5.110 4.740 0.003 0.000 0.286 283 N C -0.599 174.883 175.510 -0.046 0.000 1.138 283 N CA -0.445 52.616 53.050 0.019 0.000 0.859 283 N CB 0.635 39.151 38.487 0.048 0.000 1.414 283 N HN 0.492 nan 8.380 nan 0.000 0.529 284 A N 2.718 125.522 122.820 -0.028 0.000 2.560 284 A HA -0.108 4.214 4.320 0.003 0.000 0.299 284 A C 1.317 178.872 177.584 -0.048 0.000 1.484 284 A CA 1.640 53.657 52.037 -0.033 0.000 0.749 284 A CB -2.105 16.873 19.000 -0.037 0.000 1.072 284 A HN 1.764 nan 8.150 nan 0.000 0.426 285 G N -1.717 107.055 108.800 -0.047 0.000 2.179 285 G HA2 -0.235 3.727 3.960 0.003 0.000 0.260 285 G HA3 -0.235 3.727 3.960 0.003 0.000 0.260 285 G C -0.041 174.781 174.900 -0.130 0.000 0.977 285 G CA 1.172 46.238 45.100 -0.057 0.000 0.641 285 G HN 1.896 nan 8.290 nan 0.000 0.533 286 E N -0.019 120.076 120.200 -0.175 0.000 2.212 286 E HA 0.618 4.970 4.350 0.003 0.000 0.268 286 E C -0.786 175.567 176.600 -0.411 0.000 0.902 286 E CA -1.040 55.191 56.400 -0.282 0.000 0.779 286 E CB 1.127 30.700 29.700 -0.213 0.000 1.172 286 E HN 0.142 nan 8.360 nan 0.000 0.409 287 I N 2.376 122.529 120.570 -0.695 0.000 2.359 287 I HA 0.243 4.415 4.170 0.003 0.000 0.294 287 I C -0.024 175.586 176.117 -0.846 0.000 0.987 287 I CA -0.179 60.612 61.300 -0.850 0.000 1.225 287 I CB 1.982 39.242 38.000 -1.234 0.000 1.366 287 I HN 0.333 nan 8.210 nan 0.000 0.466 288 T N 4.819 118.918 114.554 -0.758 0.000 2.812 288 T HA 0.481 4.832 4.350 0.003 0.000 0.282 288 T C -0.887 173.560 174.700 -0.423 0.000 0.990 288 T CA -0.365 61.387 62.100 -0.581 0.000 0.960 288 T CB 0.785 69.231 68.868 -0.704 0.000 0.948 288 T HN 0.533 nan 8.240 nan 0.000 0.438 289 c N 3.175 121.763 118.600 -0.020 0.000 2.417 289 c HA 0.794 5.366 4.570 0.003 0.000 0.324 289 c C 0.044 174.306 174.090 0.287 0.000 1.240 289 c CA -0.823 55.590 56.329 0.139 0.000 1.632 289 c CB 0.818 43.456 42.510 0.215 0.000 2.241 289 c HN 0.671 nan 8.230 nan 0.000 0.499 290 V N 2.420 122.490 119.914 0.259 0.000 2.448 290 V HA 0.581 4.703 4.120 0.003 0.000 0.295 290 V C 0.035 176.224 176.094 0.157 0.000 1.025 290 V CA -0.144 62.307 62.300 0.253 0.000 0.859 290 V CB 1.132 33.102 31.823 0.245 0.000 0.988 290 V HN 1.154 nan 8.190 nan 0.000 0.431 291 c N 3.403 122.062 118.600 0.098 0.000 3.205 291 c HA 0.720 5.292 4.570 0.003 0.000 0.372 291 c C 0.071 174.147 174.090 -0.025 0.000 1.892 291 c CA -1.033 55.331 56.329 0.060 0.000 1.516 291 c CB 1.871 44.466 42.510 0.141 0.000 2.371 291 c HN 0.907 nan 8.230 nan 0.000 0.468 292 R N 1.257 121.755 120.500 -0.004 0.000 2.343 292 R HA 0.347 4.689 4.340 0.003 0.000 0.320 292 R C -1.519 174.833 176.300 0.086 0.000 0.956 292 R CA -0.045 56.056 56.100 0.002 0.000 0.836 292 R CB 0.774 31.070 30.300 -0.007 0.000 1.151 292 R HN 0.820 nan 8.270 nan 0.000 0.450 293 D N 3.431 123.857 120.400 0.043 0.000 2.411 293 D HA 0.042 4.684 4.640 0.003 0.000 0.225 293 D C 0.094 176.370 176.300 -0.041 0.000 1.156 293 D CA -0.091 53.983 54.000 0.123 0.000 0.874 293 D CB 0.958 41.846 40.800 0.147 0.000 1.034 293 D HN 0.606 nan 8.370 nan 0.000 0.502 294 N N 3.083 121.612 118.700 -0.284 0.000 2.463 294 N HA -0.026 4.716 4.740 0.003 0.000 0.181 294 N C 1.000 176.339 175.510 -0.285 0.000 1.078 294 N CA 0.247 53.115 53.050 -0.303 0.000 0.902 294 N CB 0.097 38.416 38.487 -0.279 0.000 0.970 294 N HN 0.508 nan 8.380 nan 0.000 0.451 295 W N 1.003 121.888 121.300 -0.692 0.000 2.519 295 W HA 0.044 4.706 4.660 0.003 0.000 0.313 295 W C 0.278 176.661 176.519 -0.226 0.000 1.156 295 W CA 1.808 58.844 57.345 -0.515 0.000 1.394 295 W CB -0.565 28.494 29.460 -0.667 0.000 1.154 295 W HN 0.333 nan 8.180 nan 0.000 0.498 296 H N -1.898 117.025 119.070 -0.245 0.000 3.411 296 H HA 0.495 5.053 4.556 0.003 0.000 0.232 296 H C -0.425 174.692 175.328 -0.352 0.000 1.322 296 H CA -0.950 54.855 56.048 -0.404 0.000 1.077 296 H CB -0.472 28.836 29.762 -0.755 0.000 2.741 296 H HN 0.067 nan 8.280 nan 0.000 0.596 297 G N -0.019 108.776 108.800 -0.008 0.000 2.683 297 G HA2 0.424 4.386 3.960 0.003 0.000 0.299 297 G HA3 0.424 4.386 3.960 0.003 0.000 0.299 297 G C 0.478 175.341 174.900 -0.062 0.000 1.432 297 G CA -0.325 44.737 45.100 -0.063 0.000 0.978 297 G HN 0.331 nan 8.290 nan 0.000 0.513 298 S N 1.345 116.955 115.700 -0.150 0.000 2.503 298 S HA 0.033 4.505 4.470 0.003 0.000 0.217 298 S C 0.898 175.467 174.600 -0.051 0.000 0.999 298 S CA -0.025 58.078 58.200 -0.162 0.000 0.914 298 S CB -0.171 62.800 63.200 -0.382 0.000 0.782 298 S HN 0.641 nan 8.310 nan 0.000 0.520 299 N N 1.589 120.302 118.700 0.022 0.000 2.476 299 N HA 0.323 5.065 4.740 0.003 0.000 0.276 299 N C -0.814 174.771 175.510 0.125 0.000 1.204 299 N CA -0.831 52.305 53.050 0.143 0.000 0.974 299 N CB 0.447 39.058 38.487 0.206 0.000 1.204 299 N HN 0.131 nan 8.380 nan 0.000 0.543 300 R N -0.031 120.498 120.500 0.047 0.000 2.368 300 R HA 0.421 4.762 4.340 0.003 0.000 0.302 300 R C -2.142 173.980 176.300 -0.298 0.000 1.002 300 R CA -1.534 54.519 56.100 -0.080 0.000 0.929 300 R CB 1.232 31.496 30.300 -0.060 0.000 1.073 300 R HN 0.554 nan 8.270 nan 0.000 0.464 301 P HA 0.131 nan 4.420 nan 0.000 0.276 301 P C -0.841 176.273 177.300 -0.310 0.000 1.244 301 P CA -0.257 62.106 63.100 -1.227 0.000 0.801 301 P CB 0.754 31.396 31.700 -1.763 0.000 1.006 302 W N 0.667 121.899 121.300 -0.113 0.000 2.950 302 W HA 0.606 5.268 4.660 0.003 0.000 0.340 302 W C -2.187 174.548 176.519 0.361 0.000 1.139 302 W CA -1.305 56.153 57.345 0.187 0.000 1.188 302 W CB 0.910 30.477 29.460 0.178 0.000 1.426 302 W HN -0.001 nan 8.180 nan 0.000 0.531 303 V N 1.718 121.994 119.914 0.605 0.000 2.656 303 V HA 0.610 4.732 4.120 0.003 0.000 0.307 303 V C -0.324 176.110 176.094 0.567 0.000 1.051 303 V CA -0.774 61.782 62.300 0.427 0.000 0.893 303 V CB 1.356 33.226 31.823 0.079 0.000 0.999 303 V HN 0.593 nan 8.190 nan 0.000 0.426 304 S N 3.536 119.595 115.700 0.598 0.000 2.548 304 S HA 0.956 5.427 4.470 0.003 0.000 0.286 304 S C -0.927 173.857 174.600 0.306 0.000 1.098 304 S CA -0.553 57.796 58.200 0.248 0.000 0.930 304 S CB 1.719 65.000 63.200 0.136 0.000 1.070 304 S HN 0.777 nan 8.310 nan 0.000 0.480 305 F N -0.589 119.371 119.950 0.017 0.000 2.645 305 F HA 0.630 5.159 4.527 0.003 0.000 0.310 305 F C -0.278 175.455 175.800 -0.112 0.000 1.102 305 F CA -1.304 56.694 58.000 -0.004 0.000 0.952 305 F CB 0.479 39.489 39.000 0.016 0.000 1.326 305 F HN 0.274 nan 8.300 nan 0.000 0.456 309 N N 0.707 119.504 118.700 0.162 0.000 2.230 309 N HA 0.114 4.856 4.740 0.003 0.000 0.202 309 N C 0.002 175.586 175.510 0.122 0.000 1.119 309 N CA 0.365 53.493 53.050 0.129 0.000 0.851 309 N CB 0.714 39.245 38.487 0.073 0.000 0.990 309 N HN 0.071 nan 8.380 nan 0.000 0.497 310 L N 0.530 121.856 121.223 0.173 0.000 4.759 310 L HA -0.226 4.116 4.340 0.003 0.000 0.419 310 L C -0.318 176.633 176.870 0.135 0.000 1.093 310 L CA 0.817 55.722 54.840 0.108 0.000 1.037 310 L CB -2.067 39.999 42.059 0.012 0.000 2.095 310 L HN 0.183 nan 8.230 nan 0.000 0.739 311 E N 0.079 120.350 120.200 0.118 0.000 2.299 311 E HA 0.389 4.741 4.350 0.003 0.000 0.272 311 E C -0.115 176.563 176.600 0.129 0.000 1.043 311 E CA -0.007 56.419 56.400 0.044 0.000 0.895 311 E CB 0.418 30.119 29.700 0.001 0.000 1.011 311 E HN 0.375 nan 8.360 nan 0.000 0.432 312 Y N 0.410 120.748 120.300 0.063 0.000 2.598 312 Y HA 0.579 5.131 4.550 0.003 0.000 0.340 312 Y C -0.551 175.413 175.900 0.106 0.000 1.038 312 Y CA -1.287 56.885 58.100 0.120 0.000 1.100 312 Y CB 1.143 39.636 38.460 0.055 0.000 1.281 312 Y HN 0.285 nan 8.280 nan 0.000 0.488 313 Q N 2.387 122.429 119.800 0.404 0.000 2.423 313 Q HA 0.741 5.083 4.340 0.003 0.000 0.278 313 Q C -1.265 174.926 176.000 0.319 0.000 1.097 313 Q CA -1.097 54.911 55.803 0.342 0.000 0.809 313 Q CB 3.444 32.426 28.738 0.407 0.000 1.391 313 Q HN 0.814 nan 8.270 nan 0.000 0.428 314 I N -2.600 117.965 120.570 -0.009 0.000 2.828 314 I HA 1.010 5.182 4.170 0.003 0.000 0.302 314 I C -0.216 175.436 176.117 -0.775 0.000 1.101 314 I CA -0.802 60.253 61.300 -0.409 0.000 1.031 314 I CB 2.429 40.315 38.000 -0.190 0.000 1.231 314 I HN 0.677 nan 8.210 nan 0.000 0.427 315 G N 2.093 110.160 108.800 -1.221 0.000 2.428 315 G HA2 0.513 4.475 3.960 0.003 0.000 0.304 315 G HA3 0.513 4.475 3.960 0.003 0.000 0.304 315 G C -2.502 171.889 174.900 -0.848 0.000 1.303 315 G CA -0.613 44.031 45.100 -0.761 0.000 0.825 315 G HN 0.553 nan 8.290 nan 0.000 0.484 316 Y N -0.461 119.564 120.300 -0.459 0.000 2.485 316 Y HA 0.596 5.148 4.550 0.003 0.000 0.345 316 Y C 0.867 176.728 175.900 -0.064 0.000 0.998 316 Y CA -0.774 57.159 58.100 -0.278 0.000 1.059 316 Y CB 1.899 40.175 38.460 -0.307 0.000 1.234 316 Y HN 0.429 nan 8.280 nan 0.000 0.461 317 I N 2.606 123.189 120.570 0.022 0.000 2.662 317 I HA -0.158 4.014 4.170 0.003 0.000 0.285 317 I C 0.470 176.533 176.117 -0.090 0.000 1.161 317 I CA 0.318 61.480 61.300 -0.231 0.000 1.415 317 I CB 0.321 38.174 38.000 -0.245 0.000 1.385 317 I HN 0.806 nan 8.210 nan 0.000 0.552 318 c N 3.563 122.091 118.600 -0.119 0.000 2.481 318 c HA -0.046 4.526 4.570 0.003 0.000 0.275 318 c C 1.759 175.801 174.090 -0.081 0.000 1.419 318 c CA -0.023 56.273 56.329 -0.056 0.000 1.773 318 c CB -1.010 41.480 42.510 -0.034 0.000 1.862 318 c HN 0.860 nan 8.230 nan 0.000 0.530 319 S N 0.957 116.586 115.700 -0.118 0.000 2.558 319 S HA 0.266 4.738 4.470 0.003 0.000 0.288 319 S C 1.324 175.733 174.600 -0.320 0.000 1.318 319 S CA 0.476 58.569 58.200 -0.179 0.000 1.056 319 S CB 0.669 63.764 63.200 -0.175 0.000 0.853 319 S HN 0.608 nan 8.310 nan 0.000 0.505 320 G N 2.977 111.526 108.800 -0.419 0.000 2.920 320 G HA2 0.119 4.081 3.960 0.003 0.000 0.208 320 G HA3 0.119 4.081 3.960 0.003 0.000 0.208 320 G C 0.149 174.428 174.900 -1.036 0.000 1.159 320 G CA -0.084 44.511 45.100 -0.841 0.000 0.784 320 G HN 0.648 nan 8.290 nan 0.000 0.535 321 V N 2.512 122.079 119.914 -0.579 0.000 2.223 321 V HA 0.258 4.379 4.120 0.003 0.000 0.249 321 V C -0.164 175.717 176.094 -0.356 0.000 1.233 321 V CA -0.862 61.196 62.300 -0.403 0.000 1.131 321 V CB -1.096 30.567 31.823 -0.266 0.000 1.298 321 V HN 0.191 nan 8.190 nan 0.000 0.498 322 F N 1.850 121.746 119.950 -0.091 0.000 2.529 322 F HA 0.341 4.869 4.527 0.003 0.000 0.365 322 F C 1.631 177.360 175.800 -0.118 0.000 1.102 322 F CA 0.366 58.310 58.000 -0.093 0.000 1.271 322 F CB 0.788 39.743 39.000 -0.075 0.000 1.120 322 F HN 0.450 nan 8.300 nan 0.000 0.579 323 G N 0.958 109.798 108.800 0.067 0.000 2.719 323 G HA2 -0.059 3.903 3.960 0.003 0.000 0.211 323 G HA3 -0.059 3.903 3.960 0.003 0.000 0.211 323 G C 0.162 175.029 174.900 -0.054 0.000 1.140 323 G CA 0.034 45.099 45.100 -0.058 0.000 0.790 323 G HN 0.524 nan 8.290 nan 0.000 0.529 324 D N 0.002 120.400 120.400 -0.004 0.000 2.451 324 D HA 0.231 4.872 4.640 0.003 0.000 0.259 324 D C -0.598 175.704 176.300 0.004 0.000 1.201 324 D CA -0.563 53.429 54.000 -0.014 0.000 1.028 324 D CB 0.746 41.536 40.800 -0.017 0.000 1.095 324 D HN 0.048 nan 8.370 nan 0.000 0.539 325 N N 0.532 119.243 118.700 0.017 0.000 2.500 325 N HA 0.261 5.003 4.740 0.003 0.000 0.291 325 N C -2.928 172.633 175.510 0.086 0.000 1.092 325 N CA -1.307 51.779 53.050 0.059 0.000 0.890 325 N CB 2.470 41.015 38.487 0.097 0.000 1.466 325 N HN 0.141 nan 8.380 nan 0.000 0.507 326 P HA 0.354 nan 4.420 nan 0.000 0.279 326 P C -0.957 176.353 177.300 0.016 0.000 1.282 326 P CA -0.120 63.027 63.100 0.078 0.000 0.788 326 P CB 1.303 33.057 31.700 0.090 0.000 1.139 327 R N -2.621 117.874 120.500 -0.009 0.000 2.741 327 R HA 0.597 4.939 4.340 0.003 0.000 0.276 327 R C -3.100 173.154 176.300 -0.075 0.000 1.028 327 R CA -1.909 54.147 56.100 -0.072 0.000 0.865 327 R CB 0.167 30.461 30.300 -0.010 0.000 1.268 327 R HN 0.141 nan 8.270 nan 0.000 0.475 328 P HA 0.171 nan 4.420 nan 0.000 0.279 328 P C -0.874 176.477 177.300 0.085 0.000 1.282 328 P CA -0.600 62.453 63.100 -0.079 0.000 0.788 328 P CB 0.356 31.941 31.700 -0.192 0.000 1.139 329 N N 0.364 119.122 118.700 0.097 0.000 2.416 329 N HA 0.014 4.755 4.740 0.003 0.000 0.246 329 N C -0.185 175.480 175.510 0.258 0.000 1.260 329 N CA 0.383 53.514 53.050 0.135 0.000 0.897 329 N CB -0.552 37.983 38.487 0.080 0.000 1.110 329 N HN 0.331 nan 8.380 nan 0.000 0.439 330 D N -0.094 120.402 120.400 0.161 0.000 2.525 330 D HA 0.289 4.930 4.640 0.003 0.000 0.235 330 D C 0.921 177.245 176.300 0.040 0.000 1.137 330 D CA 0.650 54.662 54.000 0.021 0.000 0.868 330 D CB 0.605 41.374 40.800 -0.052 0.000 1.180 330 D HN 0.584 nan 8.370 nan 0.000 0.465 331 G N 0.653 109.419 108.800 -0.056 0.000 2.791 331 G HA2 0.243 4.204 3.960 0.003 0.000 0.158 331 G HA3 0.243 4.204 3.960 0.003 0.000 0.158 331 G C -0.955 173.914 174.900 -0.053 0.000 1.193 331 G CA -0.505 44.613 45.100 0.031 0.000 1.032 331 G HN 0.340 nan 8.290 nan 0.000 0.557 332 T N 1.533 116.122 114.554 0.058 0.000 2.729 332 T HA 0.537 4.889 4.350 0.003 0.000 0.296 332 T C 0.990 175.751 174.700 0.101 0.000 0.928 332 T CA 0.459 62.573 62.100 0.023 0.000 1.045 332 T CB 0.718 69.598 68.868 0.021 0.000 0.902 332 T HN 0.853 nan 8.240 nan 0.000 0.500 340 P HA 0.322 nan 4.420 nan 0.000 0.271 340 P C -0.056 176.822 177.300 -0.704 0.000 1.220 340 P CA -0.024 62.311 63.100 -1.276 0.000 0.768 340 P CB 1.361 32.385 31.700 -1.127 0.000 0.848 341 V N 4.005 123.631 119.914 -0.479 0.000 2.372 341 V HA 0.056 4.178 4.120 0.003 0.000 0.261 341 V C 1.459 177.319 176.094 -0.391 0.000 1.055 341 V CA -0.001 62.066 62.300 -0.388 0.000 0.930 341 V CB -0.151 31.441 31.823 -0.385 0.000 1.031 341 V HN 0.714 nan 8.190 nan 0.000 0.479 345 G N 0.276 109.019 108.800 -0.094 0.000 4.142 345 G HA2 0.437 4.399 3.960 0.003 0.000 0.200 345 G HA3 0.437 4.399 3.960 0.003 0.000 0.200 345 G C 0.351 175.242 174.900 -0.016 0.000 0.811 345 G CA 0.373 45.424 45.100 -0.083 0.000 0.855 345 G HN 1.224 nan 8.290 nan 0.000 0.455 346 A N 0.129 122.961 122.820 0.020 0.000 2.425 346 A HA 0.642 4.964 4.320 0.003 0.000 0.242 346 A C 0.406 178.081 177.584 0.153 0.000 1.077 346 A CA 0.615 52.696 52.037 0.073 0.000 0.781 346 A CB 0.352 19.397 19.000 0.076 0.000 1.020 346 A HN 1.637 nan 8.150 nan 0.000 0.494 347 Y N -0.420 119.869 120.300 -0.019 0.000 2.659 347 Y HA -0.005 4.547 4.550 0.003 0.000 0.461 347 Y C 0.611 176.517 175.900 0.011 0.000 1.541 347 Y CA 1.720 59.822 58.100 0.002 0.000 1.827 347 Y CB -0.976 37.496 38.460 0.021 0.000 1.831 347 Y HN 2.228 nan 8.280 nan 0.000 0.429 348 G N -1.200 107.334 108.800 -0.443 0.000 2.323 348 G HA2 0.560 4.521 3.960 0.003 0.000 0.291 348 G HA3 0.560 4.521 3.960 0.003 0.000 0.291 348 G C -2.068 172.613 174.900 -0.366 0.000 1.278 348 G CA -0.118 44.818 45.100 -0.275 0.000 0.860 348 G HN 1.517 nan 8.290 nan 0.000 0.504 349 V N -0.169 119.648 119.914 -0.162 0.000 3.048 349 V HA 0.686 4.808 4.120 0.003 0.000 0.303 349 V C -0.385 175.589 176.094 -0.200 0.000 1.214 349 V CA -0.845 61.411 62.300 -0.073 0.000 0.984 349 V CB 1.933 33.813 31.823 0.096 0.000 1.054 349 V HN 1.052 nan 8.190 nan 0.000 0.430 350 K N 3.321 123.365 120.400 -0.594 0.000 2.451 350 K HA 0.566 4.888 4.320 0.003 0.000 0.280 350 K C 0.065 176.541 176.600 -0.208 0.000 1.020 350 K CA 0.959 56.904 56.287 -0.571 0.000 1.008 350 K CB 0.629 32.485 32.500 -1.074 0.000 0.917 350 K HN 1.016 nan 8.250 nan 0.000 0.478 351 G N 2.574 111.326 108.800 -0.080 0.000 2.782 351 G HA2 0.658 4.620 3.960 0.003 0.000 0.304 351 G HA3 0.658 4.620 3.960 0.003 0.000 0.304 351 G C -1.602 173.357 174.900 0.099 0.000 1.315 351 G CA -0.856 44.263 45.100 0.033 0.000 0.791 351 G HN 0.636 nan 8.290 nan 0.000 0.519 352 F N -1.897 117.980 119.950 -0.121 0.000 2.711 352 F HA 0.897 5.426 4.527 0.003 0.000 0.313 352 F C -0.633 175.083 175.800 -0.140 0.000 1.141 352 F CA -1.438 56.470 58.000 -0.154 0.000 0.941 352 F CB 1.620 40.447 39.000 -0.288 0.000 1.349 352 F HN 0.585 nan 8.300 nan 0.000 0.464 353 S N 0.158 115.777 115.700 -0.136 0.000 2.547 353 S HA 0.661 5.133 4.470 0.003 0.000 0.270 353 S C -1.888 172.749 174.600 0.062 0.000 1.150 353 S CA -0.676 57.467 58.200 -0.095 0.000 0.850 353 S CB 1.518 64.772 63.200 0.089 0.000 1.118 353 S HN 0.558 nan 8.310 nan 0.000 0.461 354 F N 2.127 122.327 119.950 0.418 0.000 2.426 354 F HA 0.464 4.993 4.527 0.003 0.000 0.348 354 F C 0.428 176.402 175.800 0.289 0.000 1.124 354 F CA -0.699 57.461 58.000 0.266 0.000 1.008 354 F CB 1.265 40.420 39.000 0.260 0.000 1.139 354 F HN 0.352 nan 8.300 nan 0.000 0.452 355 K N 4.021 124.520 120.400 0.165 0.000 2.297 355 K HA 0.242 4.564 4.320 0.003 0.000 0.286 355 K C -1.739 174.753 176.600 -0.180 0.000 1.053 355 K CA -0.163 55.968 56.287 -0.260 0.000 0.940 355 K CB 0.433 32.222 32.500 -1.184 0.000 1.019 355 K HN 0.661 nan 8.250 nan 0.000 0.475 356 Y N 4.080 124.437 120.300 0.095 0.000 2.646 356 Y HA 0.240 4.792 4.550 0.003 0.000 0.334 356 Y C 0.843 176.804 175.900 0.102 0.000 1.004 356 Y CA 0.428 58.619 58.100 0.152 0.000 1.301 356 Y CB 1.520 40.176 38.460 0.328 0.000 1.093 356 Y HN 1.090 nan 8.280 nan 0.000 0.530 357 G N 2.528 111.366 108.800 0.063 0.000 2.591 357 G HA2 -0.404 3.558 3.960 0.003 0.000 0.298 357 G HA3 -0.404 3.558 3.960 0.003 0.000 0.298 357 G C 0.773 175.645 174.900 -0.047 0.000 1.195 357 G CA 0.621 45.732 45.100 0.017 0.000 0.989 357 G HN 0.546 nan 8.290 nan 0.000 0.551 358 N N 2.536 121.259 118.700 0.038 0.000 2.322 358 N HA 0.314 5.055 4.740 0.003 0.000 0.194 358 N C 0.903 176.477 175.510 0.106 0.000 1.126 358 N CA 1.055 54.152 53.050 0.079 0.000 0.845 358 N CB 0.355 38.895 38.487 0.088 0.000 0.976 358 N HN 0.844 nan 8.380 nan 0.000 0.475 359 G N -0.503 108.352 108.800 0.092 0.000 2.488 359 G HA2 0.551 4.512 3.960 0.003 0.000 0.318 359 G HA3 0.551 4.512 3.960 0.003 0.000 0.318 359 G C -0.955 174.022 174.900 0.129 0.000 1.188 359 G CA -0.320 44.740 45.100 -0.067 0.000 0.944 359 G HN 0.018 nan 8.290 nan 0.000 0.495 360 V N -0.041 119.852 119.914 -0.035 0.000 2.888 360 V HA 0.604 4.726 4.120 0.003 0.000 0.309 360 V C -1.748 174.560 176.094 0.358 0.000 1.114 360 V CA -1.143 61.352 62.300 0.325 0.000 0.940 360 V CB 1.998 34.028 31.823 0.344 0.000 1.021 360 V HN 0.766 nan 8.190 nan 0.000 0.426 361 W N 6.365 128.050 121.300 0.642 0.000 2.332 361 W HA 0.652 5.314 4.660 0.002 0.000 0.306 361 W C -0.082 176.549 176.519 0.186 0.000 1.149 361 W CA -0.317 57.359 57.345 0.553 0.000 1.271 361 W CB 1.310 31.241 29.460 0.786 0.000 1.243 361 W HN 0.399 nan 8.180 nan 0.000 0.459 362 I N 4.242 124.938 120.570 0.211 0.000 2.339 362 I HA 0.401 4.572 4.170 0.003 0.000 0.290 362 I C 0.862 176.745 176.117 -0.391 0.000 0.994 362 I CA -0.550 60.657 61.300 -0.155 0.000 1.191 362 I CB 1.030 38.918 38.000 -0.187 0.000 1.343 362 I HN 0.432 nan 8.210 nan 0.000 0.458 363 G N 6.367 114.656 108.800 -0.850 0.000 2.332 363 G HA2 0.724 4.686 3.960 0.003 0.000 0.310 363 G HA3 0.724 4.686 3.960 0.003 0.000 0.310 363 G C -0.637 173.712 174.900 -0.918 0.000 1.123 363 G CA -0.498 44.011 45.100 -0.985 0.000 0.873 363 G HN 0.763 nan 8.290 nan 0.000 0.460 364 R N 0.205 119.966 120.500 -1.231 0.000 2.710 364 R HA 0.646 4.988 4.340 0.003 0.000 0.270 364 R C -0.049 175.731 176.300 -0.866 0.000 1.021 364 R CA -0.804 54.815 56.100 -0.801 0.000 0.889 364 R CB 0.450 30.492 30.300 -0.429 0.000 1.243 364 R HN 0.561 nan 8.270 nan 0.000 0.464 365 T N -0.772 113.612 114.554 -0.283 0.000 2.855 365 T HA 0.113 4.465 4.350 0.003 0.000 0.322 365 T C 0.666 175.302 174.700 -0.107 0.000 1.088 365 T CA -0.268 61.805 62.100 -0.044 0.000 1.104 365 T CB 0.820 69.750 68.868 0.104 0.000 0.996 365 T HN 0.723 nan 8.240 nan 0.000 0.549 366 K N 0.358 120.743 120.400 -0.026 0.000 2.211 366 K HA 0.108 4.430 4.320 0.003 0.000 0.201 366 K C 1.408 178.003 176.600 -0.009 0.000 1.052 366 K CA 0.239 56.506 56.287 -0.034 0.000 0.973 366 K CB 0.097 32.592 32.500 -0.008 0.000 0.766 366 K HN 0.601 nan 8.250 nan 0.000 0.466 367 S N 0.172 115.883 115.700 0.019 0.000 2.580 367 S HA 0.043 4.515 4.470 0.003 0.000 0.274 367 S C 0.867 175.491 174.600 0.040 0.000 1.329 367 S CA -0.379 57.839 58.200 0.030 0.000 1.036 367 S CB 1.228 64.456 63.200 0.048 0.000 0.919 367 S HN 0.089 nan 8.310 nan 0.000 0.515 368 T N 4.165 118.742 114.554 0.038 0.000 3.081 368 T HA 0.115 4.467 4.350 0.003 0.000 0.255 368 T C 1.331 176.063 174.700 0.054 0.000 1.113 368 T CA 0.436 62.561 62.100 0.041 0.000 1.082 368 T CB -0.151 68.737 68.868 0.035 0.000 0.939 368 T HN 0.592 nan 8.240 nan 0.000 0.506 369 N N 0.743 119.485 118.700 0.070 0.000 2.606 369 N HA 0.096 4.838 4.740 0.003 0.000 0.208 369 N C 0.818 176.408 175.510 0.133 0.000 1.046 369 N CA 0.336 53.437 53.050 0.086 0.000 0.891 369 N CB 0.579 39.109 38.487 0.071 0.000 1.344 369 N HN 0.383 nan 8.380 nan 0.000 0.437 370 S N -0.060 115.734 115.700 0.157 0.000 2.715 370 S HA 0.503 4.975 4.470 0.003 0.000 0.307 370 S C -0.185 174.574 174.600 0.264 0.000 1.119 370 S CA -0.803 57.540 58.200 0.239 0.000 0.937 370 S CB 2.080 65.470 63.200 0.317 0.000 1.150 370 S HN -0.002 nan 8.310 nan 0.000 0.521 371 R N 1.277 121.986 120.500 0.348 0.000 3.710 371 R HA 0.409 4.751 4.340 0.003 0.000 0.201 371 R C -0.709 175.846 176.300 0.424 0.000 1.641 371 R CA 0.003 56.316 56.100 0.354 0.000 1.390 371 R CB -0.111 30.391 30.300 0.338 0.000 1.341 371 R HN 0.490 nan 8.270 nan 0.000 0.728 372 S N 0.606 116.472 115.700 0.278 0.000 2.557 372 S HA 0.700 5.171 4.470 0.003 0.000 0.291 372 S C -0.027 174.645 174.600 0.121 0.000 1.116 372 S CA -0.383 57.901 58.200 0.140 0.000 0.992 372 S CB 2.100 65.269 63.200 -0.052 0.000 1.028 372 S HN 0.805 nan 8.310 nan 0.000 0.484 373 G N 1.647 110.524 108.800 0.129 0.000 2.846 373 G HA2 -0.010 3.952 3.960 0.003 0.000 0.660 373 G HA3 -0.010 3.952 3.960 0.003 0.000 0.660 373 G C -1.167 173.909 174.900 0.293 0.000 1.464 373 G CA -0.480 44.712 45.100 0.153 0.000 0.891 373 G HN 0.821 nan 8.290 nan 0.000 0.552 374 F N 0.646 120.649 119.950 0.088 0.000 2.650 374 F HA 0.621 5.149 4.527 0.003 0.000 0.310 374 F C -0.454 175.375 175.800 0.049 0.000 1.112 374 F CA 0.011 58.059 58.000 0.080 0.000 0.986 374 F CB 1.859 40.948 39.000 0.149 0.000 1.285 374 F HN 1.022 nan 8.300 nan 0.000 0.440 375 E N 5.041 125.003 120.200 -0.397 0.000 2.366 375 E HA 0.504 4.855 4.350 0.003 0.000 0.278 375 E C -1.884 174.497 176.600 -0.364 0.000 0.923 375 E CA -1.192 55.086 56.400 -0.205 0.000 0.761 375 E CB 2.348 31.953 29.700 -0.158 0.000 1.231 375 E HN 0.371 nan 8.360 nan 0.000 0.443 376 M N 2.590 122.122 119.600 -0.112 0.000 2.238 376 M HA 0.484 4.966 4.480 0.003 0.000 0.350 376 M C -0.697 175.718 176.300 0.192 0.000 1.138 376 M CA -0.661 54.620 55.300 -0.031 0.000 1.040 376 M CB 0.693 33.272 32.600 -0.035 0.000 1.639 376 M HN 0.622 nan 8.290 nan 0.000 0.451 377 I N 2.430 123.077 120.570 0.128 0.000 2.436 377 I HA 0.315 4.487 4.170 0.003 0.000 0.289 377 I C -0.871 175.215 176.117 -0.053 0.000 1.010 377 I CA -0.518 60.739 61.300 -0.073 0.000 1.098 377 I CB 1.987 39.691 38.000 -0.494 0.000 1.266 377 I HN 0.700 nan 8.210 nan 0.000 0.434 378 W N 7.697 128.655 121.300 -0.570 0.000 2.332 378 W HA 0.279 4.941 4.660 0.003 0.000 0.306 378 W C -1.089 175.206 176.519 -0.373 0.000 1.149 378 W CA -0.228 56.547 57.345 -0.950 0.000 1.271 378 W CB 1.102 29.709 29.460 -1.421 0.000 1.243 378 W HN 0.459 nan 8.180 nan 0.000 0.459 379 D N 9.057 128.908 120.400 -0.916 0.000 2.454 379 D HA 0.217 4.859 4.640 0.003 0.000 0.247 379 D C -1.533 174.061 176.300 -1.177 0.000 1.129 379 D CA -2.458 51.073 54.000 -0.782 0.000 0.877 379 D CB 1.854 42.437 40.800 -0.362 0.000 1.082 379 D HN 0.154 nan 8.370 nan 0.000 0.537 380 P HA -0.010 nan 4.420 nan 0.000 0.237 380 P C 0.093 177.141 177.300 -0.421 0.000 1.178 380 P CA 0.603 63.072 63.100 -1.051 0.000 0.766 380 P CB -0.118 31.280 31.700 -0.502 0.000 0.876 381 N N -2.359 116.150 118.700 -0.320 0.000 2.240 381 N HA 0.144 4.886 4.740 0.003 0.000 0.240 381 N C 1.530 176.985 175.510 -0.092 0.000 1.277 381 N CA -0.277 52.690 53.050 -0.139 0.000 0.873 381 N CB -0.263 38.168 38.487 -0.094 0.000 1.222 381 N HN -0.185 nan 8.380 nan 0.000 0.507 382 G N -0.160 108.554 108.800 -0.145 0.000 2.534 382 G HA2 -0.199 3.763 3.960 0.003 0.000 0.217 382 G HA3 -0.199 3.763 3.960 0.003 0.000 0.217 382 G C 0.756 175.669 174.900 0.022 0.000 1.128 382 G CA -0.159 44.887 45.100 -0.091 0.000 0.784 382 G HN 0.489 nan 8.290 nan 0.000 0.542 383 W N 2.006 123.252 121.300 -0.090 0.000 2.388 383 W HA -0.116 4.546 4.660 0.003 0.000 0.294 383 W C 1.995 178.517 176.519 0.006 0.000 1.212 383 W CA 2.038 59.353 57.345 -0.051 0.000 1.271 383 W CB 0.090 29.498 29.460 -0.087 0.000 1.126 383 W HN 0.314 nan 8.180 nan 0.000 0.535 384 T N -3.318 111.327 114.554 0.151 0.000 2.959 384 T HA 0.160 4.511 4.350 0.003 0.000 0.254 384 T C 0.355 175.081 174.700 0.044 0.000 1.003 384 T CA -0.123 62.042 62.100 0.109 0.000 0.950 384 T CB 0.544 69.508 68.868 0.160 0.000 1.090 384 T HN -0.228 nan 8.240 nan 0.000 0.503 385 E N 0.989 121.194 120.200 0.010 0.000 2.222 385 E HA 0.430 4.782 4.350 0.003 0.000 0.267 385 E C -0.096 176.474 176.600 -0.051 0.000 0.963 385 E CA -0.347 56.040 56.400 -0.020 0.000 0.837 385 E CB 1.979 31.660 29.700 -0.032 0.000 1.183 385 E HN -0.017 nan 8.360 nan 0.000 0.403 386 T N 0.589 115.111 114.554 -0.053 0.000 3.040 386 T HA 0.009 4.360 4.350 0.003 0.000 0.250 386 T C 0.016 174.659 174.700 -0.096 0.000 1.058 386 T CA -0.011 62.049 62.100 -0.066 0.000 0.988 386 T CB -0.022 68.823 68.868 -0.039 0.000 0.993 386 T HN 0.522 nan 8.240 nan 0.000 0.519 387 D N 0.590 120.934 120.400 -0.094 0.000 2.361 387 D HA 0.126 4.768 4.640 0.003 0.000 0.239 387 D C 1.048 177.264 176.300 -0.141 0.000 1.200 387 D CA -0.198 53.740 54.000 -0.104 0.000 0.915 387 D CB 0.662 41.408 40.800 -0.089 0.000 1.170 387 D HN 0.057 nan 8.370 nan 0.000 0.444 388 S N -1.056 114.565 115.700 -0.132 0.000 2.557 388 S HA 0.120 4.592 4.470 0.003 0.000 0.223 388 S C 0.415 174.985 174.600 -0.049 0.000 0.969 388 S CA -0.414 57.710 58.200 -0.128 0.000 0.927 388 S CB -0.738 62.383 63.200 -0.130 0.000 0.806 388 S HN 0.576 nan 8.310 nan 0.000 0.489 389 S N 1.765 117.407 115.700 -0.096 0.000 2.565 389 S HA 0.697 5.169 4.470 0.003 0.000 0.274 389 S C -0.353 174.184 174.600 -0.104 0.000 1.309 389 S CA -0.855 57.244 58.200 -0.167 0.000 1.043 389 S CB 0.058 63.150 63.200 -0.179 0.000 0.939 389 S HN 0.563 nan 8.310 nan 0.000 0.504 390 F N -0.638 119.213 119.950 -0.164 0.000 2.650 390 F HA 0.793 5.322 4.527 0.003 0.000 0.320 390 F C 0.665 176.373 175.800 -0.154 0.000 1.091 390 F CA -1.204 56.670 58.000 -0.210 0.000 0.962 390 F CB 1.006 39.883 39.000 -0.205 0.000 1.363 390 F HN 0.420 nan 8.300 nan 0.000 0.482 391 S N -0.153 115.592 115.700 0.074 0.000 2.452 391 S HA 0.400 4.872 4.470 0.003 0.000 0.225 391 S C 0.217 174.950 174.600 0.222 0.000 1.057 391 S CA 0.465 58.709 58.200 0.072 0.000 0.949 391 S CB 0.452 63.717 63.200 0.108 0.000 0.836 391 S HN 0.405 nan 8.310 nan 0.000 0.518 395 Q N 3.718 123.690 119.800 0.287 0.000 2.333 395 Q HA 0.233 4.575 4.340 0.003 0.000 0.268 395 Q C -1.115 175.027 176.000 0.236 0.000 1.007 395 Q CA -0.759 55.225 55.803 0.302 0.000 0.810 395 Q CB 1.281 30.265 28.738 0.410 0.000 1.264 395 Q HN 0.493 nan 8.270 nan 0.000 0.452 396 D N 4.041 124.582 120.400 0.235 0.000 2.389 396 D HA 0.115 4.757 4.640 0.003 0.000 0.247 396 D C 0.377 176.867 176.300 0.318 0.000 1.128 396 D CA 0.300 54.433 54.000 0.221 0.000 0.884 396 D CB 1.382 42.297 40.800 0.191 0.000 1.194 396 D HN 0.555 nan 8.370 nan 0.000 0.441 397 I N 0.921 121.684 120.570 0.323 0.000 3.873 397 I HA 0.009 4.181 4.170 0.003 0.000 0.284 397 I C -0.013 176.397 176.117 0.489 0.000 1.186 397 I CA 0.433 62.001 61.300 0.447 0.000 1.362 397 I CB 0.757 38.958 38.000 0.335 0.000 1.432 397 I HN 0.123 nan 8.210 nan 0.000 0.454 398 V N 1.236 121.366 119.914 0.360 0.000 2.686 398 V HA 0.715 4.837 4.120 0.003 0.000 0.306 398 V C -0.135 176.045 176.094 0.142 0.000 1.065 398 V CA -1.374 61.078 62.300 0.254 0.000 0.894 398 V CB 1.509 33.510 31.823 0.298 0.000 1.004 398 V HN 0.166 nan 8.190 nan 0.000 0.424 399 A N 3.563 126.410 122.820 0.045 0.000 2.483 399 A HA 0.395 4.717 4.320 0.003 0.000 0.238 399 A C 1.225 178.802 177.584 -0.013 0.000 1.070 399 A CA 0.218 52.255 52.037 -0.000 0.000 0.770 399 A CB -0.109 18.858 19.000 -0.055 0.000 1.008 399 A HN 1.062 nan 8.150 nan 0.000 0.497 400 I N 0.928 121.482 120.570 -0.026 0.000 2.423 400 I HA -0.201 3.971 4.170 0.003 0.000 0.254 400 I C 1.961 177.992 176.117 -0.143 0.000 1.151 400 I CA 2.097 63.362 61.300 -0.058 0.000 1.421 400 I CB -1.368 36.603 38.000 -0.048 0.000 1.079 400 I HN 0.619 nan 8.210 nan 0.000 0.431 401 T N -2.556 111.912 114.554 -0.143 0.000 3.160 401 T HA 0.114 4.466 4.350 0.003 0.000 0.257 401 T C 0.395 174.914 174.700 -0.301 0.000 1.147 401 T CA 0.009 61.984 62.100 -0.208 0.000 1.064 401 T CB -0.659 68.128 68.868 -0.135 0.000 0.949 401 T HN 0.354 nan 8.240 nan 0.000 0.526 402 D N -0.002 120.238 120.400 -0.266 0.000 2.575 402 D HA 0.275 4.917 4.640 0.003 0.000 0.236 402 D C -0.916 175.263 176.300 -0.201 0.000 1.075 402 D CA -0.685 53.169 54.000 -0.244 0.000 0.860 402 D CB 1.485 42.251 40.800 -0.056 0.000 1.475 402 D HN 0.344 nan 8.370 nan 0.000 0.474 403 W N 1.407 122.755 121.300 0.080 0.000 2.190 403 W HA 0.182 4.844 4.660 0.004 0.000 0.330 403 W C 1.433 178.032 176.519 0.134 0.000 1.299 403 W CA -0.216 57.186 57.345 0.094 0.000 1.215 403 W CB 0.804 30.303 29.460 0.065 0.000 1.147 403 W HN 0.312 nan 8.180 nan 0.000 0.563 404 S N 1.788 117.752 115.700 0.440 0.000 4.302 404 S HA 0.968 5.440 4.470 0.003 0.000 0.218 404 S C 0.332 175.141 174.600 0.348 0.000 1.068 404 S CA -0.058 58.360 58.200 0.363 0.000 1.744 404 S CB 1.192 64.625 63.200 0.388 0.000 0.931 404 S HN 0.957 nan 8.310 nan 0.000 0.734 405 G N -0.472 108.545 108.800 0.362 0.000 2.491 405 G HA2 0.270 4.232 3.960 0.003 0.000 0.183 405 G HA3 0.270 4.232 3.960 0.003 0.000 0.183 405 G C -1.644 173.551 174.900 0.491 0.000 1.221 405 G CA -0.689 44.632 45.100 0.368 0.000 0.996 405 G HN 0.545 nan 8.290 nan 0.000 0.474 406 Y N 1.688 122.166 120.300 0.296 0.000 2.511 406 Y HA 0.515 5.067 4.550 0.003 0.000 0.347 406 Y C 1.288 177.346 175.900 0.263 0.000 1.257 406 Y CA -0.220 58.078 58.100 0.329 0.000 1.469 406 Y CB 1.044 39.789 38.460 0.474 0.000 1.353 406 Y HN 0.891 nan 8.280 nan 0.000 0.617 407 S N -0.094 115.665 115.700 0.099 0.000 2.579 407 S HA 0.938 5.410 4.470 0.003 0.000 0.272 407 S C -0.582 173.523 174.600 -0.825 0.000 1.141 407 S CA -0.398 57.536 58.200 -0.443 0.000 0.843 407 S CB 2.151 65.356 63.200 0.008 0.000 1.122 407 S HN 1.032 nan 8.310 nan 0.000 0.468 408 G N 0.494 108.316 108.800 -1.631 0.000 2.698 408 G HA2 0.600 4.562 3.960 0.003 0.000 0.293 408 G HA3 0.600 4.562 3.960 0.003 0.000 0.293 408 G C -0.807 173.487 174.900 -1.010 0.000 1.437 408 G CA -0.361 44.128 45.100 -1.018 0.000 0.852 408 G HN 1.372 nan 8.290 nan 0.000 0.499 409 S N -0.614 114.814 115.700 -0.453 0.000 2.584 409 S HA 0.820 5.292 4.470 0.003 0.000 0.273 409 S C -0.370 174.438 174.600 0.347 0.000 1.311 409 S CA -0.447 57.616 58.200 -0.228 0.000 1.034 409 S CB 0.879 63.972 63.200 -0.180 0.000 0.939 409 S HN 1.530 nan 8.310 nan 0.000 0.513 410 F N -0.195 119.924 119.950 0.280 0.000 2.629 410 F HA 0.908 5.436 4.527 0.003 0.000 0.316 410 F C -0.839 175.135 175.800 0.291 0.000 1.081 410 F CA -1.276 56.933 58.000 0.348 0.000 0.954 410 F CB 0.577 39.829 39.000 0.420 0.000 1.337 410 F HN 0.478 nan 8.300 nan 0.000 0.474 411 V N 0.726 120.840 119.914 0.333 0.000 4.665 411 V HA 0.596 4.718 4.120 0.003 0.000 0.293 411 V C 0.253 176.453 176.094 0.176 0.000 1.444 411 V CA 0.064 62.446 62.300 0.137 0.000 0.868 411 V CB 1.396 33.340 31.823 0.201 0.000 1.311 411 V HN 1.268 nan 8.190 nan 0.000 0.455 412 L N -0.827 120.435 121.223 0.065 0.000 2.156 412 L HA -0.224 4.118 4.340 0.003 0.000 0.480 412 L C 1.523 178.413 176.870 0.032 0.000 0.709 412 L CA 3.096 57.963 54.840 0.046 0.000 3.262 412 L CB -1.717 40.372 42.059 0.051 0.000 0.626 412 L HN 0.910 nan 8.230 nan 0.000 0.780 413 T N -2.353 112.217 114.554 0.026 0.000 3.054 413 T HA 0.475 4.827 4.350 0.003 0.000 0.259 413 T C 1.860 176.565 174.700 0.008 0.000 1.092 413 T CA 1.265 63.373 62.100 0.013 0.000 1.121 413 T CB 0.164 69.030 68.868 -0.003 0.000 0.912 413 T HN 2.029 nan 8.240 nan 0.000 0.489 414 G N 0.996 109.803 108.800 0.011 0.000 2.179 414 G HA2 -0.187 3.775 3.960 0.003 0.000 0.260 414 G HA3 -0.187 3.775 3.960 0.003 0.000 0.260 414 G C -0.096 174.803 174.900 -0.001 0.000 0.977 414 G CA 0.222 45.327 45.100 0.007 0.000 0.641 414 G HN 0.533 nan 8.290 nan 0.000 0.533 415 L N 1.254 122.473 121.223 -0.007 0.000 2.479 415 L HA 0.451 4.793 4.340 0.003 0.000 0.248 415 L C 1.514 178.376 176.870 -0.012 0.000 1.205 415 L CA 0.388 55.218 54.840 -0.017 0.000 0.817 415 L CB 0.646 42.687 42.059 -0.031 0.000 1.162 415 L HN 0.315 nan 8.230 nan 0.000 0.486 416 D N -1.514 118.876 120.400 -0.017 0.000 2.340 416 D HA 0.072 4.714 4.640 0.003 0.000 0.217 416 D C 0.035 176.326 176.300 -0.014 0.000 1.081 416 D CA -0.159 53.834 54.000 -0.012 0.000 0.842 416 D CB -0.228 40.565 40.800 -0.012 0.000 0.934 416 D HN 0.436 nan 8.370 nan 0.000 0.511 417 c N -1.349 117.239 118.600 -0.021 0.000 3.236 417 c HA 0.719 5.291 4.570 0.003 0.000 0.312 417 c C -0.063 174.010 174.090 -0.029 0.000 1.374 417 c CA -1.454 54.860 56.329 -0.025 0.000 1.455 417 c CB 0.512 43.001 42.510 -0.036 0.000 1.834 417 c HN 0.103 nan 8.230 nan 0.000 0.460 418 I N 2.222 122.774 120.570 -0.030 0.000 2.352 418 I HA 0.326 4.498 4.170 0.003 0.000 0.290 418 I C 0.733 176.798 176.117 -0.087 0.000 1.036 418 I CA 0.139 61.420 61.300 -0.031 0.000 1.336 418 I CB 0.545 38.547 38.000 0.002 0.000 1.407 418 I HN 0.726 nan 8.210 nan 0.000 0.497 419 R N 9.524 129.960 120.500 -0.106 0.000 2.234 419 R HA 0.367 4.709 4.340 0.003 0.000 0.324 419 R C -2.519 173.622 176.300 -0.264 0.000 1.054 419 R CA -1.383 54.606 56.100 -0.185 0.000 0.912 419 R CB 0.861 31.057 30.300 -0.174 0.000 1.030 419 R HN 0.260 nan 8.270 nan 0.000 0.455 420 P HA 0.204 nan 4.420 nan 0.000 0.285 420 P C -0.864 176.209 177.300 -0.378 0.000 1.259 420 P CA -0.431 62.289 63.100 -0.633 0.000 0.794 420 P CB 1.210 32.157 31.700 -1.254 0.000 0.940 421 c N 3.211 121.588 118.600 -0.372 0.000 3.154 421 c HA 0.842 5.413 4.570 0.003 0.000 0.312 421 c C -0.422 173.509 174.090 -0.265 0.000 1.349 421 c CA -0.389 55.661 56.329 -0.465 0.000 1.518 421 c CB 1.306 42.940 42.510 -1.461 0.000 1.934 421 c HN 0.714 nan 8.230 nan 0.000 0.462 422 F N -0.138 119.634 119.950 -0.296 0.000 2.645 422 F HA 0.869 5.397 4.527 0.003 0.000 0.310 422 F C -1.257 174.652 175.800 0.180 0.000 1.102 422 F CA -1.117 56.685 58.000 -0.330 0.000 0.952 422 F CB 0.932 39.352 39.000 -0.966 0.000 1.326 422 F HN 0.832 nan 8.300 nan 0.000 0.456 423 W N 1.597 123.066 121.300 0.283 0.000 2.799 423 W HA 0.861 5.522 4.660 0.003 0.000 0.349 423 W C -2.212 174.433 176.519 0.211 0.000 1.100 423 W CA -1.589 55.886 57.345 0.217 0.000 1.174 423 W CB 0.987 30.578 29.460 0.218 0.000 1.427 423 W HN 0.532 nan 8.180 nan 0.000 0.547 424 V N 1.337 121.526 119.914 0.459 0.000 2.588 424 V HA 0.214 4.336 4.120 0.003 0.000 0.304 424 V C -0.195 176.182 176.094 0.472 0.000 1.042 424 V CA -0.875 61.578 62.300 0.256 0.000 0.877 424 V CB 1.654 33.407 31.823 -0.117 0.000 0.996 424 V HN 0.636 nan 8.190 nan 0.000 0.425 425 E N 4.318 124.850 120.200 0.552 0.000 2.259 425 E HA 0.456 4.808 4.350 0.003 0.000 0.281 425 E C -1.327 175.447 176.600 0.289 0.000 1.027 425 E CA -0.541 56.103 56.400 0.407 0.000 0.838 425 E CB 1.070 31.050 29.700 0.466 0.000 1.066 425 E HN 0.642 nan 8.360 nan 0.000 0.401 426 L N 6.923 128.282 121.223 0.225 0.000 2.335 426 L HA 0.394 4.736 4.340 0.003 0.000 0.268 426 L C -0.181 176.797 176.870 0.180 0.000 1.037 426 L CA -0.555 54.419 54.840 0.223 0.000 0.895 426 L CB 0.556 42.743 42.059 0.214 0.000 1.266 426 L HN 0.517 nan 8.230 nan 0.000 0.439 427 I N 3.813 124.481 120.570 0.164 0.000 2.471 427 I HA 0.250 4.422 4.170 0.003 0.000 0.286 427 I C 0.220 176.322 176.117 -0.025 0.000 1.079 427 I CA -0.167 61.167 61.300 0.057 0.000 1.398 427 I CB 0.380 38.382 38.000 0.004 0.000 1.403 427 I HN 0.484 nan 8.210 nan 0.000 0.530 428 R N 4.368 124.830 120.500 -0.064 0.000 2.740 428 R HA 0.789 5.131 4.340 0.003 0.000 0.282 428 R C 0.210 176.238 176.300 -0.454 0.000 0.969 428 R CA -0.447 55.526 56.100 -0.212 0.000 0.918 428 R CB 1.588 31.868 30.300 -0.033 0.000 1.175 428 R HN 0.909 nan 8.270 nan 0.000 0.464 429 G N 1.870 110.252 108.800 -0.696 0.000 2.464 429 G HA2 -0.208 3.753 3.960 0.003 0.000 0.216 429 G HA3 -0.208 3.753 3.960 0.003 0.000 0.216 429 G C -0.974 173.563 174.900 -0.604 0.000 1.186 429 G CA -0.800 43.758 45.100 -0.903 0.000 1.010 429 G HN 0.397 nan 8.290 nan 0.000 0.585 430 R N 1.636 121.845 120.500 -0.485 0.000 2.641 430 R HA 0.372 4.713 4.340 0.003 0.000 0.269 430 R C -1.272 174.863 176.300 -0.275 0.000 1.074 430 R CA -1.218 54.687 56.100 -0.325 0.000 1.133 430 R CB 0.299 30.463 30.300 -0.227 0.000 1.029 430 R HN 0.443 nan 8.270 nan 0.000 0.488 431 P HA 0.047 nan 4.420 nan 0.000 0.240 431 P C 0.326 177.483 177.300 -0.239 0.000 1.190 431 P CA 0.550 63.530 63.100 -0.200 0.000 0.781 431 P CB 0.489 32.107 31.700 -0.136 0.000 0.931 432 K N 0.191 120.369 120.400 -0.370 0.000 2.305 432 K HA 0.109 4.431 4.320 0.003 0.000 0.199 432 K C 0.968 177.379 176.600 -0.314 0.000 1.047 432 K CA 0.712 56.754 56.287 -0.409 0.000 0.976 432 K CB 0.410 32.349 32.500 -0.935 0.000 0.765 432 K HN 0.402 nan 8.250 nan 0.000 0.474 436 T N -0.826 113.551 114.554 -0.295 0.000 2.864 436 T HA 0.744 5.096 4.350 0.003 0.000 0.289 436 T C 1.087 175.630 174.700 -0.261 0.000 1.082 436 T CA -0.717 61.162 62.100 -0.368 0.000 1.009 436 T CB 0.959 69.227 68.868 -1.000 0.000 1.234 436 T HN 0.907 nan 8.240 nan 0.000 0.526 437 I N -2.318 118.194 120.570 -0.096 0.000 3.728 437 I HA 0.422 4.593 4.170 0.003 0.000 0.307 437 I C 0.290 176.451 176.117 0.074 0.000 1.276 437 I CA -0.767 60.551 61.300 0.030 0.000 1.285 437 I CB 0.002 38.082 38.000 0.133 0.000 1.038 437 I HN 0.606 nan 8.210 nan 0.000 0.445 438 W N 0.695 121.958 121.300 -0.060 0.000 2.929 438 W HA 0.728 5.389 4.660 0.003 0.000 0.345 438 W C -1.332 175.131 176.519 -0.094 0.000 1.151 438 W CA -1.082 56.226 57.345 -0.062 0.000 1.111 438 W CB 0.557 29.984 29.460 -0.055 0.000 1.449 438 W HN -0.332 nan 8.180 nan 0.000 0.572 439 T N 1.708 116.381 114.554 0.198 0.000 2.921 439 T HA 0.487 4.839 4.350 0.003 0.000 0.297 439 T C -1.089 173.775 174.700 0.273 0.000 1.013 439 T CA -0.271 61.870 62.100 0.067 0.000 0.990 439 T CB 2.077 70.923 68.868 -0.036 0.000 1.023 439 T HN 0.509 nan 8.240 nan 0.000 0.447 440 S N 0.747 116.617 115.700 0.284 0.000 2.638 440 S HA 0.878 5.350 4.470 0.003 0.000 0.274 440 S C -0.940 173.739 174.600 0.131 0.000 1.157 440 S CA -0.574 57.754 58.200 0.213 0.000 0.826 440 S CB 1.738 65.074 63.200 0.226 0.000 1.139 440 S HN 1.041 nan 8.310 nan 0.000 0.474 441 G N 1.110 109.959 108.800 0.081 0.000 2.571 441 G HA2 0.595 4.557 3.960 0.003 0.000 0.304 441 G HA3 0.595 4.557 3.960 0.003 0.000 0.304 441 G C -0.535 174.394 174.900 0.048 0.000 1.314 441 G CA -0.325 44.818 45.100 0.073 0.000 0.975 441 G HN 0.946 nan 8.290 nan 0.000 0.485 442 S N -0.254 115.491 115.700 0.076 0.000 2.738 442 S HA 0.861 5.332 4.470 0.003 0.000 0.284 442 S C 0.244 174.888 174.600 0.073 0.000 1.146 442 S CA -0.055 58.176 58.200 0.052 0.000 0.997 442 S CB 1.639 64.889 63.200 0.084 0.000 1.081 442 S HN 1.620 nan 8.310 nan 0.000 0.553 443 S N -0.129 115.601 115.700 0.050 0.000 2.549 443 S HA 0.774 5.245 4.470 0.003 0.000 0.280 443 S C -0.510 174.140 174.600 0.082 0.000 1.109 443 S CA -1.019 57.237 58.200 0.092 0.000 0.905 443 S CB 0.786 64.006 63.200 0.034 0.000 1.081 443 S HN 1.192 nan 8.310 nan 0.000 0.477 444 I N -0.738 119.915 120.570 0.138 0.000 3.002 444 I HA 0.946 5.118 4.170 0.003 0.000 0.310 444 I C -0.556 175.603 176.117 0.070 0.000 1.087 444 I CA -0.931 60.396 61.300 0.045 0.000 1.017 444 I CB 2.180 40.249 38.000 0.116 0.000 1.226 444 I HN 0.927 nan 8.210 nan 0.000 0.443 445 S N 1.774 117.362 115.700 -0.185 0.000 2.596 445 S HA 0.822 5.294 4.470 0.003 0.000 0.270 445 S C -1.457 172.824 174.600 -0.533 0.000 1.155 445 S CA -0.595 57.564 58.200 -0.068 0.000 0.827 445 S CB 1.877 65.258 63.200 0.302 0.000 1.130 445 S HN 0.620 nan 8.310 nan 0.000 0.467 446 F N -0.349 119.386 119.950 -0.357 0.000 2.619 446 F HA 0.667 5.196 4.527 0.003 0.000 0.308 446 F C -0.379 175.280 175.800 -0.235 0.000 1.097 446 F CA -0.750 57.035 58.000 -0.357 0.000 0.953 446 F CB 1.925 40.511 39.000 -0.688 0.000 1.287 446 F HN 0.862 nan 8.300 nan 0.000 0.446 447 c N 1.265 119.914 118.600 0.083 0.000 2.456 447 c HA 0.777 5.348 4.570 0.003 0.000 0.325 447 c C 0.621 174.714 174.090 0.005 0.000 1.217 447 c CA -0.970 55.336 56.329 -0.038 0.000 1.687 447 c CB 1.362 43.679 42.510 -0.322 0.000 2.270 447 c HN 1.028 nan 8.230 nan 0.000 0.499 448 G N 1.649 110.300 108.800 -0.249 0.000 2.378 448 G HA2 0.487 4.449 3.960 0.003 0.000 0.255 448 G HA3 0.487 4.449 3.960 0.003 0.000 0.255 448 G C -0.726 173.848 174.900 -0.543 0.000 1.270 448 G CA 0.190 44.757 45.100 -0.888 0.000 0.876 448 G HN 0.654 nan 8.290 nan 0.000 0.521 449 V N 2.392 121.984 119.914 -0.536 0.000 2.925 449 V HA 0.284 4.405 4.120 0.003 0.000 0.311 449 V C -0.135 175.774 176.094 -0.307 0.000 1.104 449 V CA -0.931 61.179 62.300 -0.317 0.000 0.954 449 V CB 2.382 34.089 31.823 -0.193 0.000 1.022 449 V HN 0.717 nan 8.190 nan 0.000 0.427 450 N N 1.983 120.552 118.700 -0.219 0.000 2.378 450 N HA 0.222 4.964 4.740 0.003 0.000 0.243 450 N C -0.059 175.376 175.510 -0.125 0.000 1.137 450 N CA 0.174 53.113 53.050 -0.185 0.000 0.862 450 N CB 0.217 38.608 38.487 -0.161 0.000 1.116 450 N HN 0.834 nan 8.380 nan 0.000 0.499 451 S N -2.204 113.429 115.700 -0.111 0.000 2.851 451 S HA 0.487 4.959 4.470 0.003 0.000 0.313 451 S C -0.867 173.704 174.600 -0.048 0.000 1.163 451 S CA -0.984 57.176 58.200 -0.066 0.000 0.850 451 S CB 1.140 64.311 63.200 -0.049 0.000 1.245 451 S HN -0.068 nan 8.310 nan 0.000 0.558 452 D N 1.939 122.329 120.400 -0.016 0.000 2.414 452 D HA 0.531 5.173 4.640 0.003 0.000 0.242 452 D C 0.406 176.727 176.300 0.036 0.000 1.129 452 D CA 0.553 54.560 54.000 0.011 0.000 0.885 452 D CB 1.019 41.831 40.800 0.019 0.000 1.198 452 D HN 0.767 nan 8.370 nan 0.000 0.437 453 T N -2.443 112.154 114.554 0.071 0.000 2.778 453 T HA 0.700 5.052 4.350 0.003 0.000 0.293 453 T C -0.809 173.993 174.700 0.170 0.000 1.144 453 T CA -0.915 61.263 62.100 0.130 0.000 1.010 453 T CB 1.558 70.512 68.868 0.143 0.000 1.325 453 T HN 0.196 nan 8.240 nan 0.000 0.515 454 V N -0.363 119.704 119.914 0.256 0.000 2.932 454 V HA 0.763 4.885 4.120 0.003 0.000 0.307 454 V C 0.172 176.501 176.094 0.391 0.000 1.147 454 V CA -0.104 62.349 62.300 0.256 0.000 0.951 454 V CB 1.881 33.800 31.823 0.160 0.000 1.031 454 V HN 1.464 nan 8.190 nan 0.000 0.426 455 G N 3.250 112.243 108.800 0.321 0.000 2.444 455 G HA2 0.552 4.513 3.960 0.003 0.000 0.268 455 G HA3 0.552 4.513 3.960 0.003 0.000 0.268 455 G C -1.348 173.762 174.900 0.351 0.000 1.203 455 G CA 0.052 45.374 45.100 0.370 0.000 0.835 455 G HN 0.857 nan 8.290 nan 0.000 0.543 456 W N -0.161 121.148 121.300 0.016 0.000 2.822 456 W HA 0.614 5.275 4.660 0.003 0.000 0.438 456 W C -0.924 175.438 176.519 -0.262 0.000 1.022 456 W CA -0.971 56.175 57.345 -0.331 0.000 1.242 456 W CB 1.189 30.106 29.460 -0.905 0.000 1.445 456 W HN 0.631 nan 8.180 nan 0.000 0.621 457 S N 1.639 116.927 115.700 -0.686 0.000 2.605 457 S HA 0.553 5.025 4.470 0.003 0.000 0.308 457 S C -1.453 172.736 174.600 -0.684 0.000 1.113 457 S CA -0.442 57.486 58.200 -0.454 0.000 1.049 457 S CB 0.281 63.257 63.200 -0.373 0.000 1.001 457 S HN 0.307 nan 8.310 nan 0.000 0.480 458 W N 6.955 128.249 121.300 -0.009 0.000 2.286 458 W HA 0.291 4.954 4.660 0.004 0.000 0.296 458 W C -2.561 173.987 176.519 0.049 0.000 0.911 458 W CA -1.702 55.648 57.345 0.009 0.000 1.761 458 W CB 0.791 30.361 29.460 0.183 0.000 1.820 458 W HN 0.533 nan 8.180 nan 0.000 0.403 459 P HA 0.088 nan 4.420 nan 0.000 0.282 459 P C 0.627 178.017 177.300 0.150 0.000 1.287 459 P CA 0.034 63.216 63.100 0.137 0.000 0.792 459 P CB 1.697 33.427 31.700 0.050 0.000 1.163 460 D N -0.536 119.961 120.400 0.162 0.000 2.097 460 D HA -0.095 4.546 4.640 0.003 0.000 0.195 460 D C 1.441 177.823 176.300 0.137 0.000 0.989 460 D CA 2.534 56.630 54.000 0.159 0.000 0.827 460 D CB -0.771 40.139 40.800 0.183 0.000 0.966 460 D HN 0.678 nan 8.370 nan 0.000 0.456 461 G N -0.686 108.189 108.800 0.126 0.000 2.184 461 G HA2 -0.229 3.733 3.960 0.003 0.000 0.264 461 G HA3 -0.229 3.733 3.960 0.003 0.000 0.264 461 G C 0.399 175.382 174.900 0.138 0.000 0.975 461 G CA 0.590 45.755 45.100 0.107 0.000 0.642 461 G HN 0.756 nan 8.290 nan 0.000 0.536 462 A N 0.244 123.172 122.820 0.181 0.000 2.371 462 A HA 0.630 4.952 4.320 0.003 0.000 0.257 462 A C 0.514 178.247 177.584 0.249 0.000 1.089 462 A CA 0.456 52.644 52.037 0.252 0.000 0.794 462 A CB 0.273 19.466 19.000 0.322 0.000 1.029 462 A HN 1.059 nan 8.150 nan 0.000 0.488 463 E N 2.536 122.916 120.200 0.300 0.000 2.092 463 E HA 0.562 4.913 4.350 0.003 0.000 0.271 463 E C -1.146 175.663 176.600 0.349 0.000 0.919 463 E CA -0.515 56.037 56.400 0.253 0.000 0.760 463 E CB 0.815 30.619 29.700 0.174 0.000 1.106 463 E HN 0.501 nan 8.360 nan 0.000 0.408 464 L N 3.725 125.094 121.223 0.242 0.000 2.352 464 L HA 0.537 4.879 4.340 0.003 0.000 0.269 464 L C -1.601 175.367 176.870 0.164 0.000 1.034 464 L CA -2.134 52.830 54.840 0.206 0.000 0.806 464 L CB 0.722 42.795 42.059 0.024 0.000 1.244 464 L HN 0.607 nan 8.230 nan 0.000 0.447 465 P HA 0.370 nan 4.420 nan 0.000 0.279 465 P C -0.899 176.682 177.300 0.469 0.000 1.276 465 P CA -0.460 62.774 63.100 0.223 0.000 0.801 465 P CB 0.685 32.465 31.700 0.134 0.000 1.127 466 F N -0.703 119.412 119.950 0.275 0.000 2.380 466 F HA 0.174 4.703 4.527 0.003 0.000 0.319 466 F C 2.166 178.043 175.800 0.128 0.000 1.113 466 F CA -0.921 57.198 58.000 0.199 0.000 1.056 466 F CB -0.499 38.623 39.000 0.202 0.000 1.289 466 F HN 0.249 nan 8.300 nan 0.000 0.515 467 T N 1.218 115.884 114.554 0.187 0.000 2.721 467 T HA -0.077 4.274 4.350 0.003 0.000 0.268 467 T C 0.612 175.389 174.700 0.129 0.000 1.038 467 T CA 1.760 63.916 62.100 0.094 0.000 1.145 467 T CB -0.403 68.467 68.868 0.003 0.000 0.858 467 T HN 0.414 nan 8.240 nan 0.000 0.459 468 I N 0.000 120.682 120.570 0.187 0.000 2.984 468 I HA 0.000 4.172 4.170 0.003 0.000 0.288 468 I CA 0.000 61.417 61.300 0.195 0.000 1.566 468 I CB 0.000 38.094 38.000 0.157 0.000 1.214 468 I HN 0.000 nan 8.210 nan 0.000 0.494