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 2bvg_1_B DATA FIRST_RESID 5 DATA SEQUENCE KLATPLSIQG EVIYPDDSGF DAIANIWDGR HLQRPSLIAR CLSAGDVAKS DATA SEQUENCE VRYACDNGLE ISVRSGGHNP NGYATNDGGI VLDLRLMNSI HIDTAGSRAR DATA SEQUENCE IGGGVISGDL VKEAAKFGLA AVTGMHPKVG FCGLALNGGV GFLTPKYGLA DATA SEQUENCE SDNILGATLV TATGDVIYCS DDERPELFWA VRGAGPNFGV VTEVEVQLYE DATA SEQUENCE LPRKMLAGFI TWAPSVSELA GLLTSLLDAL NEMADHIYPS VFVGVDENRA DATA SEQUENCE PSVTVCVGHL GGLDIAERDI ARLRGLGRTV SDSIAVRSYD EVVALNAEVG DATA SEQUENCE SFEDGMSNLW IDREIAMPNA RFAEAIAGNL DKFVSEPASG GSVKLEIEGM DATA SEQUENCE PFGNPKRTPA RHRDAMGVLA LAEWSGAAPG SEKYPELARE LDAALLRAGV DATA SEQUENCE TTSGFGLLNN NSEVTAEMVA EVYKPEVYSR LAAVKREYDP ENRFRHNYNI DATA SEQUENCE DPE 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 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.478 176.600 -0.204 0.000 0.988 5 K CA 0.000 55.928 56.287 -0.598 0.000 0.838 5 K CB 0.000 32.036 32.500 -0.773 0.000 1.064 6 L N 2.397 123.595 121.223 -0.042 0.000 2.483 6 L HA 0.478 4.818 4.340 0.000 0.000 0.276 6 L C 1.720 178.611 176.870 0.035 0.000 1.213 6 L CA 1.092 55.955 54.840 0.038 0.000 0.843 6 L CB 0.734 42.870 42.059 0.128 0.000 1.107 6 L HN 0.464 nan 8.230 nan 0.000 0.487 7 A N 2.889 125.714 122.820 0.008 0.000 2.077 7 A HA -0.276 4.044 4.320 0.000 0.000 0.227 7 A C 1.001 178.602 177.584 0.028 0.000 1.316 7 A CA 2.588 54.629 52.037 0.007 0.000 0.701 7 A CB -1.294 17.705 19.000 -0.003 0.000 0.829 7 A HN 0.825 nan 8.150 nan 0.000 0.512 8 T N -0.211 114.383 114.554 0.067 0.000 3.298 8 T HA 0.419 4.769 4.350 0.000 0.000 0.318 8 T C -2.682 172.135 174.700 0.196 0.000 1.165 8 T CA -0.755 61.403 62.100 0.096 0.000 1.557 8 T CB 1.426 70.344 68.868 0.082 0.000 0.898 8 T HN 0.349 nan 8.240 nan 0.000 0.585 9 P HA -0.043 nan 4.420 nan 0.000 0.272 9 P C -0.093 177.315 177.300 0.181 0.000 1.210 9 P CA -0.652 62.582 63.100 0.224 0.000 0.789 9 P CB 0.804 32.580 31.700 0.125 0.000 0.849 10 L N 1.026 122.222 121.223 -0.044 0.000 2.361 10 L HA 0.257 4.598 4.340 0.000 0.000 0.278 10 L C 0.213 177.030 176.870 -0.089 0.000 1.113 10 L CA 0.348 55.002 54.840 -0.310 0.000 0.849 10 L CB 0.088 41.691 42.059 -0.762 0.000 1.155 10 L HN 0.342 nan 8.230 nan 0.000 0.452 11 S N 6.818 122.497 115.700 -0.034 0.000 2.566 11 S HA 0.703 5.174 4.470 0.000 0.000 0.324 11 S C -0.502 174.090 174.600 -0.013 0.000 1.081 11 S CA -0.760 57.436 58.200 -0.006 0.000 1.105 11 S CB -0.069 63.145 63.200 0.023 0.000 0.981 11 S HN 0.588 nan 8.310 nan 0.000 0.464 12 I N 1.828 122.385 120.570 -0.022 0.000 2.934 12 I HA 0.482 4.652 4.170 0.000 0.000 0.306 12 I C 1.032 177.144 176.117 -0.009 0.000 1.110 12 I CA -0.970 60.320 61.300 -0.017 0.000 1.019 12 I CB 1.688 39.668 38.000 -0.033 0.000 1.227 12 I HN 0.480 nan 8.210 nan 0.000 0.434 13 Q N 1.883 121.681 119.800 -0.004 0.000 2.308 13 Q HA -0.043 4.298 4.340 0.000 0.000 0.209 13 Q C 0.894 176.891 176.000 -0.004 0.000 0.985 13 Q CA 1.807 57.610 55.803 -0.001 0.000 0.881 13 Q CB 0.084 28.822 28.738 0.001 0.000 0.917 13 Q HN 0.968 nan 8.270 nan 0.000 0.443 14 G N -0.263 108.531 108.800 -0.010 0.000 2.641 14 G HA2 0.279 4.239 3.960 0.000 0.000 0.239 14 G HA3 0.279 4.239 3.960 0.000 0.000 0.239 14 G C -0.799 174.091 174.900 -0.017 0.000 1.402 14 G CA -0.525 44.567 45.100 -0.013 0.000 1.046 14 G HN 0.162 nan 8.290 nan 0.000 0.565 15 E N -1.023 119.163 120.200 -0.023 0.000 2.227 15 E HA 0.517 4.867 4.350 0.000 0.000 0.268 15 E C -0.989 175.578 176.600 -0.056 0.000 0.907 15 E CA -0.636 55.750 56.400 -0.024 0.000 0.786 15 E CB 2.660 32.354 29.700 -0.010 0.000 1.191 15 E HN 0.121 nan 8.360 nan 0.000 0.411 16 V N 2.311 122.179 119.914 -0.077 0.000 3.093 16 V HA 0.526 4.646 4.120 0.000 0.000 0.320 16 V C -0.059 175.922 176.094 -0.188 0.000 1.093 16 V CA -0.672 61.519 62.300 -0.181 0.000 1.016 16 V CB 1.495 33.159 31.823 -0.265 0.000 1.096 16 V HN 0.556 nan 8.190 nan 0.000 0.452 17 I N 1.650 122.042 120.570 -0.296 0.000 2.563 17 I HA 0.337 4.508 4.170 0.000 0.000 0.285 17 I C -1.406 174.646 176.117 -0.109 0.000 1.123 17 I CA -0.364 60.869 61.300 -0.112 0.000 1.059 17 I CB 1.565 39.600 38.000 0.059 0.000 1.229 17 I HN 0.481 nan 8.210 nan 0.000 0.442 18 Y N 6.486 126.852 120.300 0.110 0.000 2.300 18 Y HA 0.255 4.805 4.550 0.000 0.000 0.328 18 Y C -1.434 174.214 175.900 -0.421 0.000 1.270 18 Y CA -1.636 56.442 58.100 -0.037 0.000 1.352 18 Y CB 0.089 38.516 38.460 -0.056 0.000 1.286 18 Y HN 0.385 nan 8.280 nan 0.000 0.536 19 P HA -0.237 nan 4.420 nan 0.000 0.217 19 P C 0.753 177.611 177.300 -0.736 0.000 1.158 19 P CA 2.121 64.317 63.100 -1.506 0.000 0.887 19 P CB 0.317 31.595 31.700 -0.704 0.000 0.792 20 D N -1.082 119.131 120.400 -0.311 0.000 2.149 20 D HA -0.061 4.579 4.640 0.000 0.000 0.201 20 D C 0.347 176.609 176.300 -0.063 0.000 0.972 20 D CA 0.832 54.747 54.000 -0.142 0.000 0.835 20 D CB -0.977 39.773 40.800 -0.083 0.000 0.966 20 D HN 0.191 nan 8.370 nan 0.000 0.476 21 D N 0.264 120.654 120.400 -0.017 0.000 2.560 21 D HA -0.114 4.526 4.640 0.000 0.000 0.226 21 D C 1.258 177.604 176.300 0.077 0.000 1.222 21 D CA 0.302 54.338 54.000 0.061 0.000 0.880 21 D CB 0.593 41.470 40.800 0.129 0.000 1.234 21 D HN -0.195 nan 8.370 nan 0.000 0.515 22 S N 0.891 116.636 115.700 0.074 0.000 2.521 22 S HA -0.213 4.257 4.470 0.000 0.000 0.246 22 S C 1.952 176.609 174.600 0.094 0.000 1.059 22 S CA 1.955 60.196 58.200 0.069 0.000 1.302 22 S CB -0.708 62.524 63.200 0.053 0.000 1.216 22 S HN 0.644 nan 8.310 nan 0.000 0.421 23 G N -0.442 108.415 108.800 0.094 0.000 2.848 23 G HA2 0.067 4.027 3.960 0.000 0.000 0.208 23 G HA3 0.067 4.027 3.960 0.000 0.000 0.208 23 G C 0.879 175.855 174.900 0.126 0.000 1.152 23 G CA 0.389 45.542 45.100 0.088 0.000 0.789 23 G HN 0.505 nan 8.290 nan 0.000 0.531 24 F N 2.299 122.249 119.950 -0.001 0.000 2.184 24 F HA -0.384 4.143 4.527 0.000 0.000 0.292 24 F C 2.300 178.095 175.800 -0.008 0.000 1.154 24 F CA 2.537 60.533 58.000 -0.006 0.000 1.288 24 F CB -0.335 38.668 39.000 0.005 0.000 0.915 24 F HN 0.203 nan 8.300 nan 0.000 0.540 25 D N 0.273 120.812 120.400 0.231 0.000 2.303 25 D HA -0.360 4.280 4.640 0.000 0.000 0.190 25 D C 2.245 178.513 176.300 -0.054 0.000 1.011 25 D CA 2.229 56.268 54.000 0.065 0.000 0.860 25 D CB -1.098 39.769 40.800 0.111 0.000 0.961 25 D HN 0.478 nan 8.370 nan 0.000 0.453 26 A N 1.080 123.891 122.820 -0.015 0.000 1.940 26 A HA -0.234 4.086 4.320 0.000 0.000 0.221 26 A C 2.341 179.881 177.584 -0.074 0.000 1.190 26 A CA 1.643 53.661 52.037 -0.032 0.000 0.647 26 A CB -0.604 18.392 19.000 -0.008 0.000 0.821 26 A HN 0.242 nan 8.150 nan 0.000 0.457 27 I N -0.712 119.789 120.570 -0.116 0.000 2.193 27 I HA -0.165 4.005 4.170 0.000 0.000 0.240 27 I C 3.004 178.973 176.117 -0.245 0.000 1.084 27 I CA 1.379 62.582 61.300 -0.163 0.000 1.365 27 I CB -1.637 36.253 38.000 -0.184 0.000 1.064 27 I HN 0.367 nan 8.210 nan 0.000 0.410 28 A N 0.709 123.270 122.820 -0.432 0.000 2.032 28 A HA -0.182 4.138 4.320 0.000 0.000 0.221 28 A C 1.335 178.778 177.584 -0.236 0.000 1.165 28 A CA 0.970 52.722 52.037 -0.475 0.000 0.645 28 A CB -0.901 17.624 19.000 -0.792 0.000 0.807 28 A HN 0.450 nan 8.150 nan 0.000 0.453 29 N N 0.589 119.191 118.700 -0.163 0.000 2.454 29 N HA 0.231 4.971 4.740 0.000 0.000 0.260 29 N C 0.317 175.781 175.510 -0.075 0.000 1.218 29 N CA 0.610 53.602 53.050 -0.097 0.000 0.904 29 N CB 0.400 38.844 38.487 -0.072 0.000 1.065 29 N HN 0.602 nan 8.380 nan 0.000 0.462 30 I N -0.764 119.769 120.570 -0.060 0.000 3.944 30 I HA 0.429 4.599 4.170 0.000 0.000 0.259 30 I C 1.023 177.134 176.117 -0.010 0.000 1.337 30 I CA -0.933 60.348 61.300 -0.031 0.000 1.104 30 I CB 0.559 38.542 38.000 -0.028 0.000 1.465 30 I HN 0.467 nan 8.210 nan 0.000 0.564 31 W N 0.965 122.130 121.300 -0.225 0.000 2.560 31 W HA 0.145 4.805 4.660 0.000 0.000 0.303 31 W C 1.108 177.486 176.519 -0.235 0.000 1.151 31 W CA 1.196 58.364 57.345 -0.295 0.000 1.426 31 W CB -0.039 29.096 29.460 -0.542 0.000 1.135 31 W HN 0.595 nan 8.180 nan 0.000 0.522 32 D N -1.264 119.075 120.400 -0.102 0.000 2.369 32 D HA 0.250 4.890 4.640 0.000 0.000 0.241 32 D C 1.397 177.520 176.300 -0.296 0.000 1.271 32 D CA 1.328 55.129 54.000 -0.331 0.000 0.942 32 D CB 1.292 42.007 40.800 -0.141 0.000 1.129 32 D HN 0.094 nan 8.370 nan 0.000 0.476 33 G N -0.023 108.567 108.800 -0.350 0.000 2.692 33 G HA2 -0.095 3.866 3.960 0.000 0.000 0.209 33 G HA3 -0.095 3.866 3.960 0.000 0.000 0.209 33 G C 1.131 175.908 174.900 -0.205 0.000 1.166 33 G CA -0.090 44.855 45.100 -0.258 0.000 0.844 33 G HN 0.493 nan 8.290 nan 0.000 0.596 34 R N 0.275 120.617 120.500 -0.262 0.000 2.228 34 R HA -0.155 4.185 4.340 0.000 0.000 0.264 34 R C 0.129 176.192 176.300 -0.394 0.000 1.179 34 R CA 1.131 57.052 56.100 -0.298 0.000 0.998 34 R CB -0.747 29.313 30.300 -0.400 0.000 0.885 34 R HN 0.354 nan 8.270 nan 0.000 0.466 35 H N 0.852 119.877 119.070 -0.074 0.000 2.969 35 H HA 0.100 4.656 4.556 0.000 0.000 0.269 35 H C 1.253 176.551 175.328 -0.049 0.000 1.223 35 H CA -0.001 56.012 56.048 -0.059 0.000 1.400 35 H CB 0.621 30.334 29.762 -0.081 0.000 1.500 35 H HN 0.101 nan 8.280 nan 0.000 0.486 36 L N 1.743 122.991 121.223 0.041 0.000 2.145 36 L HA -0.061 4.279 4.340 0.000 0.000 0.201 36 L C 1.431 178.328 176.870 0.046 0.000 1.075 36 L CA 0.181 55.038 54.840 0.028 0.000 0.773 36 L CB -0.312 41.757 42.059 0.016 0.000 0.936 36 L HN 0.490 nan 8.230 nan 0.000 0.451 37 Q N 2.451 122.286 119.800 0.059 0.000 2.375 37 Q HA -0.070 4.270 4.340 0.000 0.000 0.344 37 Q C -0.599 175.429 176.000 0.045 0.000 1.169 37 Q CA 0.925 56.759 55.803 0.053 0.000 1.035 37 Q CB 0.428 29.198 28.738 0.052 0.000 1.222 37 Q HN 0.247 nan 8.270 nan 0.000 0.412 38 R N 1.840 122.377 120.500 0.062 0.000 2.771 38 R HA 0.568 4.908 4.340 0.000 0.000 0.274 38 R C -2.248 174.114 176.300 0.103 0.000 0.987 38 R CA -1.970 54.181 56.100 0.084 0.000 0.908 38 R CB 1.776 32.175 30.300 0.165 0.000 1.213 38 R HN 0.561 nan 8.270 nan 0.000 0.468 39 P HA 0.054 nan 4.420 nan 0.000 0.296 39 P C 0.091 177.513 177.300 0.203 0.000 1.295 39 P CA -0.003 63.168 63.100 0.118 0.000 0.754 39 P CB 0.517 32.265 31.700 0.080 0.000 1.311 40 S N -1.858 113.950 115.700 0.181 0.000 2.952 40 S HA 0.503 4.973 4.470 0.000 0.000 0.251 40 S C 0.118 174.840 174.600 0.204 0.000 1.021 40 S CA -0.446 57.859 58.200 0.175 0.000 1.067 40 S CB -1.096 62.183 63.200 0.131 0.000 1.002 40 S HN 0.599 nan 8.310 nan 0.000 0.574 41 L N -2.220 119.125 121.223 0.204 0.000 3.870 41 L HA 0.518 4.858 4.340 0.000 0.000 0.232 41 L C -2.572 174.304 176.870 0.010 0.000 1.017 41 L CA -1.023 53.846 54.840 0.048 0.000 1.032 41 L CB 0.190 42.199 42.059 -0.083 0.000 1.585 41 L HN 0.093 nan 8.230 nan 0.000 0.417 42 I N 2.779 123.305 120.570 -0.074 0.000 2.478 42 I HA 0.633 4.803 4.170 0.000 0.000 0.287 42 I C 0.334 176.367 176.117 -0.140 0.000 1.042 42 I CA -0.569 60.672 61.300 -0.099 0.000 1.067 42 I CB 2.139 40.056 38.000 -0.138 0.000 1.233 42 I HN 0.822 nan 8.210 nan 0.000 0.431 43 A N 6.633 129.384 122.820 -0.115 0.000 3.016 43 A HA 0.377 4.697 4.320 0.000 0.000 0.303 43 A C 0.366 177.906 177.584 -0.072 0.000 1.507 43 A CA -0.537 51.433 52.037 -0.112 0.000 1.196 43 A CB -0.452 18.483 19.000 -0.108 0.000 1.169 43 A HN 0.718 nan 8.150 nan 0.000 0.544 44 R N 1.167 121.625 120.500 -0.070 0.000 2.842 44 R HA 0.036 4.376 4.340 0.000 0.000 0.260 44 R C -0.187 176.092 176.300 -0.033 0.000 1.495 44 R CA -0.167 55.905 56.100 -0.047 0.000 1.024 44 R CB -0.826 29.447 30.300 -0.044 0.000 1.147 44 R HN 0.685 nan 8.270 nan 0.000 0.553 45 C N 1.825 121.111 119.300 -0.025 0.000 2.727 45 C HA 0.002 4.462 4.460 0.000 0.000 0.401 45 C C 1.917 176.903 174.990 -0.007 0.000 1.294 45 C CA -0.075 58.935 59.018 -0.013 0.000 2.134 45 C CB 0.100 27.839 27.740 -0.001 0.000 2.724 45 C HN 0.817 nan 8.230 nan 0.000 0.677 46 L N 1.577 122.798 121.223 -0.003 0.000 3.086 46 L HA 0.219 4.559 4.340 0.000 0.000 0.274 46 L C 0.560 177.432 176.870 0.005 0.000 1.184 46 L CA 0.424 55.264 54.840 0.000 0.000 1.002 46 L CB 0.072 42.130 42.059 -0.002 0.000 1.383 46 L HN 0.919 nan 8.230 nan 0.000 0.582 47 S N -3.043 112.662 115.700 0.008 0.000 2.686 47 S HA 0.390 4.860 4.470 0.000 0.000 0.273 47 S C 0.606 175.218 174.600 0.019 0.000 1.060 47 S CA -0.211 57.996 58.200 0.012 0.000 0.845 47 S CB 0.713 63.918 63.200 0.009 0.000 1.086 47 S HN -0.008 nan 8.310 nan 0.000 0.461 48 A N 1.824 124.658 122.820 0.024 0.000 1.929 48 A HA -0.047 4.273 4.320 0.000 0.000 0.221 48 A C 2.217 179.823 177.584 0.036 0.000 1.211 48 A CA 3.220 55.277 52.037 0.034 0.000 0.657 48 A CB -2.025 16.996 19.000 0.035 0.000 0.827 48 A HN 1.950 nan 8.150 nan 0.000 0.462 49 G N -0.229 108.588 108.800 0.028 0.000 2.514 49 G HA2 -0.324 3.636 3.960 0.000 0.000 0.217 49 G HA3 -0.324 3.636 3.960 0.000 0.000 0.217 49 G C 1.107 176.024 174.900 0.028 0.000 1.198 49 G CA 1.277 46.394 45.100 0.028 0.000 0.780 49 G HN 0.546 nan 8.290 nan 0.000 0.565 50 D N 0.240 120.651 120.400 0.019 0.000 2.182 50 D HA -0.101 4.539 4.640 0.000 0.000 0.201 50 D C 2.666 178.978 176.300 0.020 0.000 0.986 50 D CA 0.749 54.756 54.000 0.011 0.000 0.847 50 D CB -0.490 40.309 40.800 -0.001 0.000 0.942 50 D HN 0.242 nan 8.370 nan 0.000 0.467 51 V N 1.583 121.518 119.914 0.034 0.000 2.261 51 V HA -0.250 3.871 4.120 0.000 0.000 0.246 51 V C 2.616 178.755 176.094 0.075 0.000 1.047 51 V CA 1.870 64.202 62.300 0.054 0.000 1.015 51 V CB -0.853 31.007 31.823 0.061 0.000 0.642 51 V HN 0.212 nan 8.190 nan 0.000 0.446 52 A N -0.210 122.654 122.820 0.073 0.000 1.859 52 A HA -0.307 4.013 4.320 0.000 0.000 0.217 52 A C 2.250 179.882 177.584 0.080 0.000 1.198 52 A CA 2.378 54.465 52.037 0.083 0.000 0.629 52 A CB -0.617 18.426 19.000 0.072 0.000 0.830 52 A HN 0.543 nan 8.150 nan 0.000 0.446 53 K N -0.066 120.372 120.400 0.064 0.000 2.160 53 K HA -0.133 4.187 4.320 0.000 0.000 0.206 53 K C 2.344 178.993 176.600 0.082 0.000 1.047 53 K CA 1.646 57.974 56.287 0.067 0.000 0.930 53 K CB -0.192 32.332 32.500 0.041 0.000 0.720 53 K HN 0.498 nan 8.250 nan 0.000 0.450 54 S N 0.388 116.123 115.700 0.058 0.000 2.357 54 S HA -0.082 4.388 4.470 0.000 0.000 0.221 54 S C 2.118 176.791 174.600 0.123 0.000 1.031 54 S CA 1.114 59.348 58.200 0.057 0.000 0.982 54 S CB -0.155 63.059 63.200 0.023 0.000 0.853 54 S HN 0.039 nan 8.310 nan 0.000 0.458 55 V N 2.124 122.103 119.914 0.108 0.000 2.332 55 V HA -0.189 3.932 4.120 0.000 0.000 0.248 55 V C 2.487 178.630 176.094 0.082 0.000 1.055 55 V CA 1.927 64.283 62.300 0.093 0.000 1.038 55 V CB -0.703 31.188 31.823 0.113 0.000 0.651 55 V HN 0.255 nan 8.190 nan 0.000 0.450 56 R N -0.488 120.072 120.500 0.099 0.000 2.070 56 R HA -0.191 4.149 4.340 0.000 0.000 0.232 56 R C 2.301 178.667 176.300 0.110 0.000 1.138 56 R CA 1.979 58.130 56.100 0.085 0.000 0.936 56 R CB -0.969 29.383 30.300 0.087 0.000 0.839 56 R HN 0.563 nan 8.270 nan 0.000 0.429 57 Y N 0.466 120.778 120.300 0.020 0.000 2.102 57 Y HA -0.342 4.208 4.550 0.000 0.000 0.280 57 Y C 2.036 177.946 175.900 0.017 0.000 1.178 57 Y CA 2.232 60.347 58.100 0.025 0.000 1.146 57 Y CB -0.657 37.825 38.460 0.036 0.000 0.968 57 Y HN 0.235 nan 8.280 nan 0.000 0.504 58 A N -0.694 122.267 122.820 0.234 0.000 1.892 58 A HA -0.323 3.997 4.320 0.000 0.000 0.218 58 A C 2.517 180.101 177.584 -0.000 0.000 1.188 58 A CA 1.925 54.031 52.037 0.115 0.000 0.631 58 A CB -1.869 17.178 19.000 0.079 0.000 0.822 58 A HN 0.764 nan 8.150 nan 0.000 0.447 59 C N -0.332 118.961 119.300 -0.011 0.000 2.436 59 C HA -0.119 4.341 4.460 0.000 0.000 0.277 59 C C 2.343 177.298 174.990 -0.058 0.000 1.241 59 C CA 1.518 60.513 59.018 -0.039 0.000 1.721 59 C CB -1.403 26.319 27.740 -0.030 0.000 2.043 59 C HN 0.661 nan 8.230 nan 0.000 0.472 60 D N 0.735 121.094 120.400 -0.069 0.000 2.133 60 D HA -0.119 4.521 4.640 0.000 0.000 0.195 60 D C 1.153 177.363 176.300 -0.151 0.000 0.997 60 D CA 1.370 55.309 54.000 -0.102 0.000 0.840 60 D CB -0.612 40.123 40.800 -0.109 0.000 0.947 60 D HN 0.628 nan 8.370 nan 0.000 0.452 61 N N 0.100 118.664 118.700 -0.226 0.000 2.276 61 N HA 0.134 4.874 4.740 0.000 0.000 0.212 61 N C 0.565 176.011 175.510 -0.107 0.000 1.127 61 N CA 0.302 53.225 53.050 -0.212 0.000 0.834 61 N CB 0.860 39.133 38.487 -0.356 0.000 1.014 61 N HN 0.092 nan 8.380 nan 0.000 0.491 62 G N 1.426 110.180 108.800 -0.077 0.000 2.352 62 G HA2 -0.256 3.704 3.960 0.000 0.000 0.283 62 G HA3 -0.256 3.704 3.960 0.000 0.000 0.283 62 G C -0.438 174.448 174.900 -0.022 0.000 0.946 62 G CA 0.117 45.191 45.100 -0.043 0.000 1.317 62 G HN 0.310 nan 8.290 nan 0.000 0.478 63 L N 0.249 121.464 121.223 -0.012 0.000 2.362 63 L HA 0.413 4.753 4.340 0.000 0.000 0.275 63 L C 0.692 177.574 176.870 0.020 0.000 0.998 63 L CA -0.933 53.919 54.840 0.019 0.000 0.820 63 L CB 1.863 43.955 42.059 0.055 0.000 1.270 63 L HN 0.322 nan 8.230 nan 0.000 0.415 64 E N 3.164 123.387 120.200 0.039 0.000 2.415 64 E HA 0.164 4.514 4.350 0.000 0.000 0.263 64 E C -0.679 175.952 176.600 0.053 0.000 0.995 64 E CA 0.170 56.608 56.400 0.064 0.000 0.915 64 E CB 0.870 30.641 29.700 0.119 0.000 0.951 64 E HN 0.337 nan 8.360 nan 0.000 0.449 65 I N 2.274 122.871 120.570 0.046 0.000 2.385 65 I HA 0.186 4.356 4.170 0.000 0.000 0.294 65 I C 0.031 176.228 176.117 0.133 0.000 0.988 65 I CA -0.231 61.098 61.300 0.048 0.000 1.265 65 I CB 1.557 39.522 38.000 -0.060 0.000 1.388 65 I HN 0.310 nan 8.210 nan 0.000 0.480 66 S N 4.273 120.029 115.700 0.094 0.000 2.619 66 S HA 0.454 4.924 4.470 0.000 0.000 0.280 66 S C -0.564 174.081 174.600 0.073 0.000 1.150 66 S CA -0.554 57.694 58.200 0.079 0.000 0.978 66 S CB 2.167 65.335 63.200 -0.054 0.000 1.041 66 S HN 0.256 nan 8.310 nan 0.000 0.485 67 V N 4.038 124.002 119.914 0.083 0.000 2.539 67 V HA 0.676 4.796 4.120 0.000 0.000 0.292 67 V C 0.189 176.291 176.094 0.014 0.000 1.045 67 V CA -0.601 61.727 62.300 0.047 0.000 0.945 67 V CB 1.537 33.375 31.823 0.025 0.000 0.993 67 V HN 0.726 nan 8.190 nan 0.000 0.464 68 R N 2.527 123.027 120.500 0.001 0.000 2.621 68 R HA 0.641 4.981 4.340 0.000 0.000 0.284 68 R C -0.611 175.686 176.300 -0.004 0.000 0.998 68 R CA -0.134 55.961 56.100 -0.008 0.000 0.895 68 R CB 2.404 32.688 30.300 -0.026 0.000 1.195 68 R HN 0.782 nan 8.270 nan 0.000 0.450 69 S N 1.417 117.120 115.700 0.004 0.000 3.799 69 S HA 0.232 4.702 4.470 0.000 0.000 0.170 69 S C 1.178 175.797 174.600 0.031 0.000 0.840 69 S CA 0.465 58.676 58.200 0.018 0.000 1.025 69 S CB -0.117 63.098 63.200 0.025 0.000 1.455 69 S HN 0.718 nan 8.310 nan 0.000 0.804 70 G N 0.203 109.030 108.800 0.045 0.000 2.396 70 G HA2 0.339 4.299 3.960 0.000 0.000 0.214 70 G HA3 0.339 4.299 3.960 0.000 0.000 0.214 70 G C 1.070 176.007 174.900 0.061 0.000 1.166 70 G CA 0.890 46.039 45.100 0.081 0.000 0.793 70 G HN 1.324 nan 8.290 nan 0.000 0.533 71 G N -0.843 107.975 108.800 0.030 0.000 2.143 71 G HA2 -0.283 3.677 3.960 0.000 0.000 0.249 71 G HA3 -0.283 3.677 3.960 0.000 0.000 0.249 71 G C 0.931 175.813 174.900 -0.030 0.000 0.981 71 G CA 0.682 45.781 45.100 -0.001 0.000 0.665 71 G HN 0.561 nan 8.290 nan 0.000 0.528 72 H N 0.054 119.079 119.070 -0.075 0.000 2.547 72 H HA 0.063 4.619 4.556 0.000 0.000 0.272 72 H C 1.410 176.664 175.328 -0.123 0.000 0.989 72 H CA 0.767 56.686 56.048 -0.215 0.000 1.214 72 H CB 0.250 29.763 29.762 -0.415 0.000 1.389 72 H HN 0.394 nan 8.280 nan 0.000 0.577 73 N N 2.357 121.073 118.700 0.026 0.000 2.468 73 N HA -0.026 4.714 4.740 0.000 0.000 0.265 73 N C -2.025 173.436 175.510 -0.081 0.000 1.199 73 N CA -1.000 52.048 53.050 -0.004 0.000 0.928 73 N CB 1.297 39.790 38.487 0.011 0.000 1.059 73 N HN 0.147 nan 8.380 nan 0.000 0.467 74 P HA 0.133 nan 4.420 nan 0.000 0.253 74 P C -0.304 176.903 177.300 -0.155 0.000 1.508 74 P CA 0.184 63.184 63.100 -0.167 0.000 0.883 74 P CB 0.160 31.595 31.700 -0.442 0.000 1.519 75 N N -0.113 118.355 118.700 -0.387 0.000 2.184 75 N HA 0.061 4.801 4.740 0.000 0.000 0.206 75 N C 1.275 176.166 175.510 -1.031 0.000 1.151 75 N CA 0.491 53.123 53.050 -0.696 0.000 0.878 75 N CB 0.392 38.055 38.487 -1.373 0.000 1.014 75 N HN 0.157 nan 8.380 nan 0.000 0.512 76 G N 1.434 109.785 108.800 -0.747 0.000 2.233 76 G HA2 -0.330 3.630 3.960 0.000 0.000 0.270 76 G HA3 -0.330 3.630 3.960 0.000 0.000 0.270 76 G C 0.481 175.165 174.900 -0.360 0.000 1.011 76 G CA 0.477 45.203 45.100 -0.623 0.000 0.762 76 G HN 0.365 nan 8.290 nan 0.000 0.511 77 Y N -0.585 119.618 120.300 -0.163 0.000 2.556 77 Y HA 0.104 4.654 4.550 0.000 0.000 0.290 77 Y C 2.744 178.589 175.900 -0.092 0.000 1.149 77 Y CA 0.791 58.855 58.100 -0.060 0.000 1.329 77 Y CB -0.513 37.924 38.460 -0.038 0.000 0.975 77 Y HN 0.508 nan 8.280 nan 0.000 0.561 78 A N -1.433 121.383 122.820 -0.007 0.000 2.278 78 A HA 0.234 4.554 4.320 0.000 0.000 0.212 78 A C 0.989 178.527 177.584 -0.077 0.000 1.213 78 A CA 0.906 52.925 52.037 -0.030 0.000 0.840 78 A CB -0.141 18.840 19.000 -0.032 0.000 0.866 78 A HN 0.230 nan 8.150 nan 0.000 0.489 79 T N -0.802 113.678 114.554 -0.124 0.000 2.821 79 T HA 0.517 4.867 4.350 0.000 0.000 0.306 79 T C -1.581 172.989 174.700 -0.217 0.000 1.313 79 T CA -0.376 61.644 62.100 -0.134 0.000 1.012 79 T CB 1.116 69.927 68.868 -0.095 0.000 1.298 79 T HN 0.591 nan 8.240 nan 0.000 0.502 80 N N 0.444 119.037 118.700 -0.178 0.000 2.774 80 N HA 0.493 5.234 4.740 0.000 0.000 0.264 80 N C -1.923 173.548 175.510 -0.066 0.000 1.415 80 N CA -0.819 52.098 53.050 -0.221 0.000 0.815 80 N CB 1.048 39.354 38.487 -0.302 0.000 1.514 80 N HN 0.371 nan 8.380 nan 0.000 0.523 81 D N -1.269 119.118 120.400 -0.021 0.000 2.500 81 D HA 0.480 5.120 4.640 0.000 0.000 0.219 81 D C 0.940 177.262 176.300 0.037 0.000 1.137 81 D CA 0.884 54.899 54.000 0.026 0.000 0.946 81 D CB -0.487 40.340 40.800 0.044 0.000 1.022 81 D HN 0.873 nan 8.370 nan 0.000 0.518 82 G N 2.534 111.362 108.800 0.047 0.000 3.211 82 G HA2 -0.210 3.750 3.960 0.000 0.000 0.206 82 G HA3 -0.210 3.750 3.960 0.000 0.000 0.206 82 G C 0.978 175.917 174.900 0.064 0.000 1.418 82 G CA 0.121 45.255 45.100 0.058 0.000 0.958 82 G HN 0.839 nan 8.290 nan 0.000 0.567 83 G N 0.478 109.307 108.800 0.049 0.000 2.378 83 G HA2 0.323 4.283 3.960 0.000 0.000 0.334 83 G HA3 0.323 4.283 3.960 0.000 0.000 0.334 83 G C 0.505 175.444 174.900 0.065 0.000 1.339 83 G CA 0.566 45.699 45.100 0.054 0.000 1.158 83 G HN 1.295 nan 8.290 nan 0.000 0.636 84 I N -1.927 118.681 120.570 0.064 0.000 2.793 84 I HA 0.591 4.761 4.170 0.000 0.000 0.313 84 I C -0.735 175.398 176.117 0.027 0.000 0.998 84 I CA -0.820 60.519 61.300 0.065 0.000 1.140 84 I CB 2.026 40.084 38.000 0.098 0.000 1.327 84 I HN 0.201 nan 8.210 nan 0.000 0.491 85 V N 6.312 126.231 119.914 0.008 0.000 2.623 85 V HA 0.298 4.418 4.120 0.000 0.000 0.304 85 V C -0.830 175.256 176.094 -0.014 0.000 1.054 85 V CA -0.562 61.730 62.300 -0.014 0.000 0.882 85 V CB 1.708 33.500 31.823 -0.052 0.000 1.002 85 V HN 0.394 nan 8.190 nan 0.000 0.424 86 L N 4.499 125.727 121.223 0.009 0.000 2.352 86 L HA 0.389 4.729 4.340 0.000 0.000 0.272 86 L C 0.361 177.228 176.870 -0.005 0.000 1.109 86 L CA 0.094 54.940 54.840 0.010 0.000 0.952 86 L CB 0.372 42.461 42.059 0.050 0.000 1.314 86 L HN 0.559 nan 8.230 nan 0.000 0.427 87 D N 2.851 123.234 120.400 -0.029 0.000 2.342 87 D HA 0.020 4.660 4.640 0.000 0.000 0.260 87 D C 0.784 177.074 176.300 -0.016 0.000 1.278 87 D CA 0.153 54.134 54.000 -0.031 0.000 0.910 87 D CB 0.871 41.638 40.800 -0.054 0.000 1.079 87 D HN 0.412 nan 8.370 nan 0.000 0.496 88 L N 3.922 125.143 121.223 -0.004 0.000 2.611 88 L HA 0.168 4.509 4.340 0.000 0.000 0.229 88 L C 2.333 179.208 176.870 0.008 0.000 1.137 88 L CA -0.272 54.571 54.840 0.005 0.000 0.901 88 L CB -0.031 42.035 42.059 0.012 0.000 1.098 88 L HN 0.234 nan 8.230 nan 0.000 0.456 89 R N 0.578 121.081 120.500 0.004 0.000 2.133 89 R HA -0.165 4.175 4.340 0.000 0.000 0.247 89 R C 1.939 178.246 176.300 0.011 0.000 1.151 89 R CA 1.390 57.496 56.100 0.010 0.000 0.971 89 R CB -0.296 30.007 30.300 0.004 0.000 0.866 89 R HN 0.386 nan 8.270 nan 0.000 0.447 90 L N 0.126 121.352 121.223 0.004 0.000 2.478 90 L HA 0.022 4.362 4.340 0.000 0.000 0.223 90 L C 0.968 177.843 176.870 0.008 0.000 1.140 90 L CA 0.305 55.148 54.840 0.005 0.000 0.842 90 L CB -0.003 42.056 42.059 -0.000 0.000 0.953 90 L HN 0.184 nan 8.230 nan 0.000 0.452 91 M N 1.485 121.092 119.600 0.011 0.000 3.586 91 M HA 0.061 4.541 4.480 0.000 0.000 0.225 91 M C 0.123 176.433 176.300 0.018 0.000 1.428 91 M CA -0.050 55.258 55.300 0.014 0.000 1.613 91 M CB -0.405 32.205 32.600 0.017 0.000 1.063 91 M HN 0.176 nan 8.290 nan 0.000 0.593 92 N N -1.070 117.640 118.700 0.016 0.000 2.380 92 N HA 0.042 4.782 4.740 0.000 0.000 0.255 92 N C 0.010 175.527 175.510 0.012 0.000 1.158 92 N CA -0.344 52.716 53.050 0.016 0.000 0.878 92 N CB 0.369 38.867 38.487 0.019 0.000 1.138 92 N HN 0.166 nan 8.380 nan 0.000 0.509 93 S N 0.650 116.356 115.700 0.011 0.000 2.537 93 S HA 0.248 4.718 4.470 0.000 0.000 0.286 93 S C -0.099 174.506 174.600 0.008 0.000 1.299 93 S CA -0.394 57.812 58.200 0.010 0.000 1.067 93 S CB -0.051 63.153 63.200 0.007 0.000 0.864 93 S HN 0.344 nan 8.310 nan 0.000 0.494 94 I N 4.614 125.192 120.570 0.013 0.000 2.447 94 I HA 0.263 4.433 4.170 0.000 0.000 0.287 94 I C -0.879 175.259 176.117 0.035 0.000 1.023 94 I CA -0.675 60.623 61.300 -0.003 0.000 1.083 94 I CB 1.767 39.756 38.000 -0.018 0.000 1.245 94 I HN 0.719 nan 8.210 nan 0.000 0.434 95 H N 7.747 126.749 119.070 -0.113 0.000 2.887 95 H HA 0.433 4.989 4.556 0.000 0.000 0.300 95 H C -1.058 174.134 175.328 -0.227 0.000 1.038 95 H CA -0.650 55.309 56.048 -0.149 0.000 1.352 95 H CB 0.669 30.364 29.762 -0.112 0.000 1.473 95 H HN 0.286 nan 8.280 nan 0.000 0.503 96 I N 3.746 123.963 120.570 -0.589 0.000 2.471 96 I HA 0.070 4.240 4.170 0.000 0.000 0.286 96 I C 0.698 176.269 176.117 -0.909 0.000 1.079 96 I CA 0.071 60.914 61.300 -0.763 0.000 1.398 96 I CB 0.866 38.254 38.000 -1.020 0.000 1.403 96 I HN 0.712 nan 8.210 nan 0.000 0.530 97 D N 5.595 125.582 120.400 -0.688 0.000 2.772 97 D HA 0.055 4.695 4.640 0.000 0.000 0.273 97 D C 1.428 177.551 176.300 -0.295 0.000 1.233 97 D CA -0.136 53.570 54.000 -0.490 0.000 0.984 97 D CB 0.584 41.155 40.800 -0.381 0.000 1.000 97 D HN 0.686 nan 8.370 nan 0.000 0.514 98 T N -0.430 113.961 114.554 -0.272 0.000 2.653 98 T HA -0.339 4.011 4.350 0.000 0.000 0.267 98 T C 1.873 176.522 174.700 -0.086 0.000 1.037 98 T CA 1.697 63.724 62.100 -0.122 0.000 1.159 98 T CB -0.418 68.450 68.868 -0.000 0.000 0.859 98 T HN 0.262 nan 8.240 nan 0.000 0.449 99 A N 2.395 125.171 122.820 -0.074 0.000 1.849 99 A HA 0.155 4.475 4.320 0.000 0.000 0.216 99 A C 2.801 180.346 177.584 -0.066 0.000 1.225 99 A CA 2.025 54.031 52.037 -0.052 0.000 0.653 99 A CB -1.626 17.352 19.000 -0.037 0.000 0.844 99 A HN 0.751 nan 8.150 nan 0.000 0.453 100 G N -1.861 106.890 108.800 -0.081 0.000 2.776 100 G HA2 0.232 4.192 3.960 0.000 0.000 0.209 100 G HA3 0.232 4.192 3.960 0.000 0.000 0.209 100 G C 0.593 175.424 174.900 -0.115 0.000 1.145 100 G CA 1.342 46.392 45.100 -0.084 0.000 0.791 100 G HN 1.541 nan 8.290 nan 0.000 0.530 101 S N -0.853 114.761 115.700 -0.143 0.000 3.625 101 S HA -0.153 4.317 4.470 0.000 0.000 0.426 101 S C 0.534 174.997 174.600 -0.228 0.000 0.884 101 S CA 1.252 59.341 58.200 -0.185 0.000 1.322 101 S CB -1.111 61.984 63.200 -0.175 0.000 0.905 101 S HN 1.142 nan 8.310 nan 0.000 0.586 102 R N 0.248 120.609 120.500 -0.232 0.000 2.829 102 R HA 0.923 5.263 4.340 0.000 0.000 0.267 102 R C -0.894 175.251 176.300 -0.258 0.000 1.051 102 R CA -0.797 55.169 56.100 -0.223 0.000 0.927 102 R CB 0.552 30.757 30.300 -0.159 0.000 1.292 102 R HN 1.030 nan 8.270 nan 0.000 0.445 103 A N 0.487 123.176 122.820 -0.219 0.000 2.574 103 A HA 0.664 4.984 4.320 0.000 0.000 0.297 103 A C -1.521 175.968 177.584 -0.158 0.000 1.062 103 A CA -0.844 51.043 52.037 -0.251 0.000 0.686 103 A CB 2.085 20.933 19.000 -0.253 0.000 1.285 103 A HN 0.649 nan 8.150 nan 0.000 0.403 104 R N 1.865 122.289 120.500 -0.128 0.000 2.310 104 R HA 0.711 5.051 4.340 0.000 0.000 0.324 104 R C -1.469 174.814 176.300 -0.030 0.000 0.955 104 R CA -0.340 55.745 56.100 -0.025 0.000 0.830 104 R CB 0.568 30.908 30.300 0.066 0.000 1.154 104 R HN 0.691 nan 8.270 nan 0.000 0.458 105 I N 2.420 122.971 120.570 -0.031 0.000 2.603 105 I HA 0.402 4.573 4.170 0.000 0.000 0.300 105 I C 0.578 176.705 176.117 0.016 0.000 1.017 105 I CA -1.082 60.194 61.300 -0.040 0.000 1.098 105 I CB 2.258 40.184 38.000 -0.124 0.000 1.279 105 I HN 0.682 nan 8.210 nan 0.000 0.437 106 G N 2.326 111.136 108.800 0.018 0.000 2.377 106 G HA2 0.397 4.357 3.960 0.000 0.000 0.299 106 G HA3 0.397 4.357 3.960 0.000 0.000 0.299 106 G C 0.987 175.918 174.900 0.052 0.000 1.150 106 G CA -0.069 45.051 45.100 0.034 0.000 0.847 106 G HN 0.911 nan 8.290 nan 0.000 0.501 107 G N 1.722 110.553 108.800 0.053 0.000 2.728 107 G HA2 -0.264 3.696 3.960 0.000 0.000 0.224 107 G HA3 -0.264 3.696 3.960 0.000 0.000 0.224 107 G C 1.637 176.572 174.900 0.057 0.000 1.123 107 G CA 1.613 46.745 45.100 0.053 0.000 0.755 107 G HN 1.105 nan 8.290 nan 0.000 0.622 108 G N -0.629 108.198 108.800 0.045 0.000 2.777 108 G HA2 0.289 4.249 3.960 0.000 0.000 0.211 108 G HA3 0.289 4.249 3.960 0.000 0.000 0.211 108 G C 0.651 175.586 174.900 0.058 0.000 1.149 108 G CA 0.343 45.469 45.100 0.044 0.000 0.785 108 G HN 0.409 nan 8.290 nan 0.000 0.536 109 V N 2.184 122.134 119.914 0.060 0.000 2.843 109 V HA -0.054 4.066 4.120 0.000 0.000 0.305 109 V C 0.445 176.592 176.094 0.089 0.000 1.120 109 V CA 0.164 62.495 62.300 0.052 0.000 1.254 109 V CB 0.639 32.469 31.823 0.012 0.000 0.901 109 V HN 0.092 nan 8.190 nan 0.000 0.503 110 I N 3.600 124.215 120.570 0.074 0.000 2.460 110 I HA 0.277 4.447 4.170 0.000 0.000 0.298 110 I C 1.429 177.605 176.117 0.099 0.000 0.989 110 I CA -0.035 61.324 61.300 0.097 0.000 1.173 110 I CB 1.184 39.236 38.000 0.085 0.000 1.338 110 I HN 0.724 nan 8.210 nan 0.000 0.456 111 S N 4.586 120.371 115.700 0.141 0.000 2.414 111 S HA -0.263 4.207 4.470 0.000 0.000 0.238 111 S C 1.987 176.637 174.600 0.084 0.000 1.055 111 S CA 2.347 60.634 58.200 0.146 0.000 1.174 111 S CB -0.636 62.646 63.200 0.137 0.000 1.087 111 S HN 0.971 nan 8.310 nan 0.000 0.428 112 G N 2.311 111.159 108.800 0.081 0.000 2.732 112 G HA2 -0.386 3.574 3.960 0.000 0.000 0.222 112 G HA3 -0.386 3.574 3.960 0.000 0.000 0.222 112 G C 1.014 175.944 174.900 0.050 0.000 1.203 112 G CA 1.735 46.874 45.100 0.064 0.000 0.780 112 G HN 0.509 nan 8.290 nan 0.000 0.621 113 D N 0.170 120.598 120.400 0.047 0.000 2.133 113 D HA -0.118 4.522 4.640 0.000 0.000 0.195 113 D C 2.390 178.698 176.300 0.014 0.000 0.997 113 D CA 1.085 55.105 54.000 0.033 0.000 0.840 113 D CB -0.515 40.303 40.800 0.030 0.000 0.947 113 D HN 0.280 nan 8.370 nan 0.000 0.452 114 L N 0.843 122.058 121.223 -0.014 0.000 2.046 114 L HA -0.142 4.198 4.340 0.000 0.000 0.208 114 L C 2.210 179.072 176.870 -0.014 0.000 1.077 114 L CA 1.337 56.135 54.840 -0.070 0.000 0.747 114 L CB -0.585 41.355 42.059 -0.198 0.000 0.896 114 L HN -0.120 nan 8.230 nan 0.000 0.432 115 V N -0.152 119.781 119.914 0.032 0.000 2.237 115 V HA -0.331 3.789 4.120 0.000 0.000 0.245 115 V C 2.635 178.776 176.094 0.078 0.000 1.046 115 V CA 2.221 64.571 62.300 0.083 0.000 1.007 115 V CB -0.746 31.123 31.823 0.078 0.000 0.638 115 V HN 0.441 nan 8.190 nan 0.000 0.445 116 K N -0.361 120.072 120.400 0.055 0.000 2.034 116 K HA -0.297 4.023 4.320 0.000 0.000 0.214 116 K C 2.226 178.868 176.600 0.069 0.000 1.051 116 K CA 2.305 58.623 56.287 0.052 0.000 0.931 116 K CB -0.219 32.306 32.500 0.042 0.000 0.715 116 K HN 0.448 nan 8.250 nan 0.000 0.446 117 E N 0.308 120.554 120.200 0.077 0.000 2.001 117 E HA -0.132 4.218 4.350 0.000 0.000 0.195 117 E C 1.731 178.450 176.600 0.199 0.000 1.002 117 E CA 1.712 58.189 56.400 0.129 0.000 0.819 117 E CB -0.406 29.353 29.700 0.098 0.000 0.769 117 E HN 0.291 nan 8.360 nan 0.000 0.454 118 A N 0.675 123.570 122.820 0.125 0.000 2.093 118 A HA -0.202 4.118 4.320 0.000 0.000 0.222 118 A C 2.308 179.996 177.584 0.173 0.000 1.162 118 A CA 2.252 54.366 52.037 0.127 0.000 0.655 118 A CB -1.039 17.973 19.000 0.019 0.000 0.805 118 A HN 0.399 nan 8.150 nan 0.000 0.461 119 A N -0.356 122.549 122.820 0.142 0.000 1.873 119 A HA -0.125 4.196 4.320 0.000 0.000 0.215 119 A C 2.035 179.665 177.584 0.077 0.000 1.186 119 A CA 2.065 54.170 52.037 0.113 0.000 0.616 119 A CB -0.450 18.605 19.000 0.092 0.000 0.823 119 A HN 0.429 nan 8.150 nan 0.000 0.442 120 K N -0.595 119.832 120.400 0.045 0.000 2.052 120 K HA -0.178 4.142 4.320 0.000 0.000 0.215 120 K C 1.104 177.550 176.600 -0.256 0.000 1.053 120 K CA 2.133 58.333 56.287 -0.146 0.000 0.934 120 K CB -0.578 31.751 32.500 -0.285 0.000 0.717 120 K HN 0.538 nan 8.250 nan 0.000 0.450 121 F N -0.191 119.751 119.950 -0.014 0.000 2.769 121 F HA 0.172 4.700 4.527 0.000 0.000 0.304 121 F C 1.254 177.041 175.800 -0.021 0.000 1.158 121 F CA 0.409 58.396 58.000 -0.022 0.000 1.398 121 F CB -0.001 38.975 39.000 -0.040 0.000 1.094 121 F HN 0.202 nan 8.300 nan 0.000 0.553 122 G N 1.116 109.977 108.800 0.102 0.000 2.198 122 G HA2 -0.283 3.677 3.960 0.000 0.000 0.257 122 G HA3 -0.283 3.677 3.960 0.000 0.000 0.257 122 G C -0.226 174.715 174.900 0.068 0.000 1.042 122 G CA 0.015 45.156 45.100 0.068 0.000 0.791 122 G HN 0.356 nan 8.290 nan 0.000 0.502 123 L N -1.050 120.222 121.223 0.081 0.000 2.309 123 L HA 0.941 5.281 4.340 0.000 0.000 0.261 123 L C 0.315 177.203 176.870 0.029 0.000 1.021 123 L CA -0.839 54.017 54.840 0.027 0.000 0.823 123 L CB 2.272 44.320 42.059 -0.018 0.000 1.366 123 L HN 0.404 nan 8.230 nan 0.000 0.423 124 A N 0.670 123.479 122.820 -0.018 0.000 2.393 124 A HA 0.894 5.214 4.320 0.000 0.000 0.306 124 A C -0.949 176.626 177.584 -0.015 0.000 1.050 124 A CA -0.443 51.585 52.037 -0.016 0.000 0.724 124 A CB 1.724 20.603 19.000 -0.202 0.000 1.248 124 A HN 0.726 nan 8.150 nan 0.000 0.424 125 A N 1.097 123.942 122.820 0.041 0.000 2.306 125 A HA 0.672 4.992 4.320 0.000 0.000 0.330 125 A C -0.328 177.333 177.584 0.129 0.000 1.146 125 A CA -0.471 51.590 52.037 0.040 0.000 0.827 125 A CB 0.816 19.795 19.000 -0.035 0.000 1.178 125 A HN 1.248 nan 8.150 nan 0.000 0.490 126 V N 2.592 122.601 119.914 0.160 0.000 2.405 126 V HA 0.483 4.603 4.120 0.000 0.000 0.264 126 V C 0.832 177.067 176.094 0.235 0.000 1.048 126 V CA 0.665 63.066 62.300 0.169 0.000 0.966 126 V CB -0.041 31.863 31.823 0.136 0.000 1.015 126 V HN 1.169 nan 8.190 nan 0.000 0.477 127 T N 2.225 116.906 114.554 0.211 0.000 2.716 127 T HA 0.731 5.082 4.350 0.000 0.000 0.286 127 T C 0.314 175.044 174.700 0.049 0.000 1.052 127 T CA -0.095 62.120 62.100 0.192 0.000 1.024 127 T CB 1.582 70.604 68.868 0.256 0.000 1.349 127 T HN 0.782 nan 8.240 nan 0.000 0.525 128 G N -0.055 108.743 108.800 -0.003 0.000 2.634 128 G HA2 0.435 4.395 3.960 0.000 0.000 0.255 128 G HA3 0.435 4.395 3.960 0.000 0.000 0.255 128 G C 0.781 175.612 174.900 -0.115 0.000 1.205 128 G CA -0.676 44.360 45.100 -0.107 0.000 0.884 128 G HN 0.821 nan 8.290 nan 0.000 0.549 129 M N -0.468 118.978 119.600 -0.257 0.000 2.296 129 M HA -0.013 4.467 4.480 0.000 0.000 0.265 129 M C 1.013 177.238 176.300 -0.126 0.000 1.064 129 M CA 0.770 55.857 55.300 -0.354 0.000 1.109 129 M CB -0.077 32.117 32.600 -0.677 0.000 1.396 129 M HN 0.461 nan 8.290 nan 0.000 0.430 130 H N 1.364 120.330 119.070 -0.174 0.000 2.502 130 H HA 0.167 4.723 4.556 0.000 0.000 0.327 130 H C -1.928 173.330 175.328 -0.116 0.000 1.099 130 H CA -1.717 54.240 56.048 -0.151 0.000 1.323 130 H CB 1.505 31.117 29.762 -0.250 0.000 1.450 130 H HN -0.030 nan 8.280 nan 0.000 0.502 131 P HA 0.046 nan 4.420 nan 0.000 0.255 131 P C 0.631 178.035 177.300 0.172 0.000 1.248 131 P CA 0.255 63.405 63.100 0.084 0.000 0.807 131 P CB 0.724 32.433 31.700 0.015 0.000 1.150 132 K N 0.260 120.849 120.400 0.314 0.000 2.361 132 K HA 0.126 4.447 4.320 0.000 0.000 0.194 132 K C 1.010 177.624 176.600 0.024 0.000 1.032 132 K CA 0.233 56.631 56.287 0.186 0.000 1.048 132 K CB 0.277 32.957 32.500 0.301 0.000 0.842 132 K HN 0.143 nan 8.250 nan 0.000 0.526 133 V N -0.106 119.710 119.914 -0.164 0.000 2.614 133 V HA 0.440 4.560 4.120 0.000 0.000 0.291 133 V C 0.600 176.700 176.094 0.009 0.000 1.049 133 V CA -0.890 61.312 62.300 -0.164 0.000 1.038 133 V CB 0.674 32.329 31.823 -0.281 0.000 0.980 133 V HN 0.167 nan 8.190 nan 0.000 0.481 134 G N 3.049 111.875 108.800 0.042 0.000 2.340 134 G HA2 0.196 4.156 3.960 0.000 0.000 0.245 134 G HA3 0.196 4.156 3.960 0.000 0.000 0.245 134 G C -0.000 174.950 174.900 0.084 0.000 1.294 134 G CA 0.004 45.149 45.100 0.075 0.000 0.896 134 G HN 0.897 nan 8.290 nan 0.000 0.522 135 F N 2.532 122.477 119.950 -0.009 0.000 2.008 135 F HA -0.247 4.280 4.527 0.000 0.000 0.297 135 F C 2.770 178.556 175.800 -0.025 0.000 1.156 135 F CA 2.064 60.055 58.000 -0.015 0.000 1.191 135 F CB -0.702 38.295 39.000 -0.005 0.000 0.955 135 F HN 0.428 nan 8.300 nan 0.000 0.497 136 C N 0.905 120.207 119.300 0.003 0.000 2.391 136 C HA -0.214 4.246 4.460 0.000 0.000 0.276 136 C C 3.062 177.945 174.990 -0.177 0.000 1.217 136 C CA 1.342 60.281 59.018 -0.133 0.000 1.766 136 C CB -2.111 25.629 27.740 0.001 0.000 2.046 136 C HN 0.800 nan 8.230 nan 0.000 0.475 137 G N -0.365 108.371 108.800 -0.107 0.000 2.450 137 G HA2 -0.203 3.757 3.960 0.000 0.000 0.220 137 G HA3 -0.203 3.757 3.960 0.000 0.000 0.220 137 G C 1.551 176.368 174.900 -0.137 0.000 1.130 137 G CA 1.097 46.134 45.100 -0.105 0.000 0.760 137 G HN 0.621 nan 8.290 nan 0.000 0.557 138 L N -0.433 120.683 121.223 -0.180 0.000 2.185 138 L HA 0.428 4.768 4.340 0.000 0.000 0.198 138 L C 3.051 179.755 176.870 -0.277 0.000 1.079 138 L CA 1.319 56.046 54.840 -0.189 0.000 0.780 138 L CB -0.426 41.526 42.059 -0.179 0.000 0.955 138 L HN 0.197 nan 8.230 nan 0.000 0.462 139 A N 1.049 123.566 122.820 -0.504 0.000 1.842 139 A HA -0.265 4.056 4.320 0.000 0.000 0.217 139 A C 2.138 179.518 177.584 -0.340 0.000 1.206 139 A CA 2.343 54.026 52.037 -0.590 0.000 0.630 139 A CB -1.407 16.855 19.000 -1.231 0.000 0.839 139 A HN 0.533 nan 8.150 nan 0.000 0.447 140 L N -0.211 120.834 121.223 -0.296 0.000 2.357 140 L HA -0.209 4.131 4.340 0.000 0.000 0.220 140 L C 1.351 178.134 176.870 -0.144 0.000 1.123 140 L CA 1.114 55.837 54.840 -0.196 0.000 0.782 140 L CB -0.545 41.410 42.059 -0.173 0.000 0.910 140 L HN 0.458 nan 8.230 nan 0.000 0.442 141 N N -0.970 117.653 118.700 -0.129 0.000 2.205 141 N HA 0.150 4.890 4.740 0.000 0.000 0.201 141 N C 1.016 176.523 175.510 -0.005 0.000 1.128 141 N CA 0.912 53.953 53.050 -0.015 0.000 0.867 141 N CB 1.629 40.128 38.487 0.020 0.000 0.996 141 N HN 0.423 nan 8.380 nan 0.000 0.503 142 G N 0.420 109.163 108.800 -0.095 0.000 1.920 142 G HA2 0.096 4.056 3.960 0.000 0.000 0.210 142 G HA3 0.096 4.056 3.960 0.000 0.000 0.210 142 G C -0.133 174.671 174.900 -0.159 0.000 1.302 142 G CA 0.136 45.164 45.100 -0.121 0.000 1.333 142 G HN 0.682 nan 8.290 nan 0.000 0.452 143 G N -1.064 107.651 108.800 -0.142 0.000 3.307 143 G HA2 0.481 4.441 3.960 0.000 0.000 0.686 143 G HA3 0.481 4.441 3.960 0.000 0.000 0.686 143 G C -0.042 174.720 174.900 -0.229 0.000 0.983 143 G CA 0.452 45.448 45.100 -0.173 0.000 0.804 143 G HN 2.180 nan 8.290 nan 0.000 0.531 144 V N 1.390 121.133 119.914 -0.286 0.000 2.769 144 V HA 1.099 5.219 4.120 0.000 0.000 0.312 144 V C 0.795 176.564 176.094 -0.542 0.000 1.058 144 V CA 0.260 62.267 62.300 -0.488 0.000 0.952 144 V CB 1.793 33.244 31.823 -0.620 0.000 1.019 144 V HN 2.507 nan 8.190 nan 0.000 0.445 145 G N 0.813 109.237 108.800 -0.626 0.000 2.548 145 G HA2 0.472 4.432 3.960 0.000 0.000 0.301 145 G HA3 0.472 4.432 3.960 0.000 0.000 0.301 145 G C -0.580 174.099 174.900 -0.369 0.000 1.349 145 G CA -0.501 44.301 45.100 -0.496 0.000 0.792 145 G HN 0.494 nan 8.290 nan 0.000 0.481 146 F N -0.163 119.749 119.950 -0.064 0.000 2.184 146 F HA -0.050 4.477 4.527 0.000 0.000 0.301 146 F C 2.463 178.285 175.800 0.037 0.000 1.076 146 F CA 1.365 59.389 58.000 0.039 0.000 1.295 146 F CB -0.171 38.921 39.000 0.154 0.000 1.026 146 F HN 0.106 nan 8.300 nan 0.000 0.494 147 L N -1.250 120.092 121.223 0.198 0.000 2.592 147 L HA 0.016 4.356 4.340 0.000 0.000 0.227 147 L C 1.895 178.734 176.870 -0.052 0.000 1.127 147 L CA 0.222 55.108 54.840 0.076 0.000 0.884 147 L CB -0.908 41.224 42.059 0.123 0.000 1.065 147 L HN 0.035 nan 8.230 nan 0.000 0.457 148 T N 0.834 115.308 114.554 -0.134 0.000 2.778 148 T HA -0.121 4.230 4.350 0.000 0.000 0.269 148 T C -0.576 173.974 174.700 -0.251 0.000 1.050 148 T CA 1.391 63.330 62.100 -0.270 0.000 1.137 148 T CB -0.751 67.829 68.868 -0.481 0.000 0.860 148 T HN 0.264 nan 8.240 nan 0.000 0.468 149 P HA -0.011 nan 4.420 nan 0.000 0.216 149 P C 1.406 178.555 177.300 -0.251 0.000 1.153 149 P CA 1.172 64.193 63.100 -0.132 0.000 0.848 149 P CB 0.064 31.713 31.700 -0.085 0.000 0.787 150 K N -2.698 117.452 120.400 -0.417 0.000 2.284 150 K HA 0.056 4.376 4.320 0.000 0.000 0.198 150 K C 1.099 177.145 176.600 -0.924 0.000 1.048 150 K CA 0.941 56.785 56.287 -0.737 0.000 0.987 150 K CB 0.126 31.981 32.500 -1.074 0.000 0.800 150 K HN 0.202 nan 8.250 nan 0.000 0.486 151 Y N -0.673 119.469 120.300 -0.262 0.000 2.423 151 Y HA 0.251 4.802 4.550 0.000 0.000 0.257 151 Y C 1.068 176.868 175.900 -0.167 0.000 1.087 151 Y CA 0.108 58.039 58.100 -0.281 0.000 1.258 151 Y CB 1.090 39.277 38.460 -0.455 0.000 1.237 151 Y HN 0.151 nan 8.280 nan 0.000 0.517 152 G N 0.883 109.619 108.800 -0.106 0.000 2.484 152 G HA2 -0.233 3.727 3.960 0.000 0.000 0.225 152 G HA3 -0.233 3.727 3.960 0.000 0.000 0.225 152 G C -0.718 174.059 174.900 -0.205 0.000 1.250 152 G CA -0.573 44.432 45.100 -0.158 0.000 0.926 152 G HN 0.080 nan 8.290 nan 0.000 0.581 153 L N 1.139 122.270 121.223 -0.154 0.000 2.397 153 L HA 0.483 4.824 4.340 0.000 0.000 0.271 153 L C 2.303 179.116 176.870 -0.094 0.000 1.148 153 L CA 0.038 54.762 54.840 -0.194 0.000 0.825 153 L CB 1.072 42.984 42.059 -0.245 0.000 1.117 153 L HN 1.125 nan 8.230 nan 0.000 0.456 154 A N 1.958 124.710 122.820 -0.115 0.000 1.958 154 A HA -0.246 4.074 4.320 0.000 0.000 0.221 154 A C 2.381 179.928 177.584 -0.062 0.000 1.178 154 A CA 2.344 54.343 52.037 -0.063 0.000 0.642 154 A CB -0.729 18.177 19.000 -0.156 0.000 0.816 154 A HN 0.931 nan 8.150 nan 0.000 0.453 155 S N 0.299 115.929 115.700 -0.117 0.000 2.368 155 S HA -0.180 4.290 4.470 0.000 0.000 0.225 155 S C 1.194 175.764 174.600 -0.049 0.000 1.030 155 S CA 1.341 59.474 58.200 -0.112 0.000 0.999 155 S CB -0.666 62.452 63.200 -0.136 0.000 0.844 155 S HN 0.551 nan 8.310 nan 0.000 0.459 156 D N 2.184 122.583 120.400 -0.002 0.000 2.403 156 D HA 0.010 4.650 4.640 0.000 0.000 0.227 156 D C 0.613 176.967 176.300 0.090 0.000 0.995 156 D CA 0.460 54.494 54.000 0.056 0.000 0.928 156 D CB -0.419 40.457 40.800 0.127 0.000 0.887 156 D HN 0.556 nan 8.370 nan 0.000 0.529 157 N N 0.011 118.768 118.700 0.095 0.000 2.170 157 N HA 0.118 4.858 4.740 0.000 0.000 0.222 157 N C 0.329 175.923 175.510 0.141 0.000 1.218 157 N CA -0.176 52.961 53.050 0.144 0.000 0.889 157 N CB 1.666 40.264 38.487 0.186 0.000 1.083 157 N HN 0.182 nan 8.380 nan 0.000 0.520 158 I N 1.708 122.352 120.570 0.124 0.000 2.471 158 I HA 0.038 4.208 4.170 0.000 0.000 0.286 158 I C 1.444 177.727 176.117 0.276 0.000 1.079 158 I CA 0.041 61.439 61.300 0.164 0.000 1.398 158 I CB 1.210 39.263 38.000 0.088 0.000 1.403 158 I HN -0.079 nan 8.210 nan 0.000 0.530 159 L N 5.812 127.177 121.223 0.237 0.000 2.408 159 L HA 0.344 4.684 4.340 0.000 0.000 0.215 159 L C 0.916 177.834 176.870 0.080 0.000 1.081 159 L CA 0.085 55.042 54.840 0.195 0.000 0.840 159 L CB 0.087 42.185 42.059 0.065 0.000 1.002 159 L HN 0.759 nan 8.230 nan 0.000 0.468 160 G N -0.640 108.253 108.800 0.154 0.000 2.576 160 G HA2 0.675 4.635 3.960 0.000 0.000 0.290 160 G HA3 0.675 4.635 3.960 0.000 0.000 0.290 160 G C -2.125 172.829 174.900 0.089 0.000 1.442 160 G CA 0.144 45.238 45.100 -0.010 0.000 0.792 160 G HN 0.028 nan 8.290 nan 0.000 0.491 161 A N -0.389 122.409 122.820 -0.037 0.000 2.574 161 A HA 0.880 5.200 4.320 0.000 0.000 0.297 161 A C -0.635 176.999 177.584 0.083 0.000 1.062 161 A CA -0.515 51.555 52.037 0.054 0.000 0.686 161 A CB 1.754 20.777 19.000 0.037 0.000 1.285 161 A HN 1.117 nan 8.150 nan 0.000 0.403 162 T N 2.044 116.685 114.554 0.146 0.000 2.786 162 T HA 0.624 4.974 4.350 0.000 0.000 0.283 162 T C -0.786 173.963 174.700 0.082 0.000 0.992 162 T CA -0.151 62.051 62.100 0.170 0.000 0.954 162 T CB 0.507 69.478 68.868 0.173 0.000 0.934 162 T HN 0.426 nan 8.240 nan 0.000 0.440 163 L N 2.667 123.929 121.223 0.066 0.000 2.354 163 L HA 0.737 5.077 4.340 0.000 0.000 0.264 163 L C -0.460 176.447 176.870 0.062 0.000 1.008 163 L CA -1.006 53.853 54.840 0.032 0.000 0.819 163 L CB 1.952 44.005 42.059 -0.009 0.000 1.339 163 L HN 0.356 nan 8.230 nan 0.000 0.420 164 V N 0.127 120.075 119.914 0.056 0.000 2.417 164 V HA 0.637 4.757 4.120 0.000 0.000 0.291 164 V C 0.301 176.479 176.094 0.139 0.000 1.024 164 V CA -0.555 61.805 62.300 0.100 0.000 0.861 164 V CB 1.579 33.462 31.823 0.100 0.000 0.985 164 V HN 0.937 nan 8.190 nan 0.000 0.436 165 T N 2.016 116.684 114.554 0.191 0.000 2.897 165 T HA 0.593 4.943 4.350 0.000 0.000 0.278 165 T C 1.447 176.351 174.700 0.340 0.000 0.981 165 T CA 0.078 62.348 62.100 0.284 0.000 0.973 165 T CB 1.721 70.755 68.868 0.278 0.000 1.092 165 T HN 0.781 nan 8.240 nan 0.000 0.543 166 A N 0.745 123.812 122.820 0.411 0.000 2.042 166 A HA -0.102 4.218 4.320 0.000 0.000 0.222 166 A C 2.455 180.104 177.584 0.107 0.000 1.167 166 A CA 2.602 54.751 52.037 0.187 0.000 0.649 166 A CB -1.847 17.202 19.000 0.081 0.000 0.809 166 A HN 1.130 nan 8.150 nan 0.000 0.457 167 T N -4.790 109.840 114.554 0.126 0.000 2.942 167 T HA 0.347 4.697 4.350 0.000 0.000 0.265 167 T C 1.589 176.340 174.700 0.085 0.000 1.062 167 T CA 1.472 63.623 62.100 0.085 0.000 1.139 167 T CB -0.041 68.873 68.868 0.077 0.000 0.883 167 T HN 1.625 nan 8.240 nan 0.000 0.468 168 G N 0.696 109.561 108.800 0.110 0.000 2.336 168 G HA2 -0.126 3.834 3.960 0.000 0.000 0.194 168 G HA3 -0.126 3.834 3.960 0.000 0.000 0.194 168 G C -0.366 174.591 174.900 0.094 0.000 0.999 168 G CA -0.149 45.010 45.100 0.098 0.000 0.669 168 G HN 0.567 nan 8.290 nan 0.000 0.482 169 D N 0.272 120.731 120.400 0.098 0.000 2.423 169 D HA 0.442 5.082 4.640 0.000 0.000 0.238 169 D C 0.291 176.653 176.300 0.103 0.000 1.142 169 D CA 0.380 54.436 54.000 0.093 0.000 0.884 169 D CB 1.688 42.546 40.800 0.096 0.000 1.199 169 D HN 0.146 nan 8.370 nan 0.000 0.438 170 V N 3.741 123.709 119.914 0.090 0.000 2.334 170 V HA 0.367 4.487 4.120 0.000 0.000 0.281 170 V C 0.136 176.293 176.094 0.106 0.000 1.016 170 V CA -0.567 61.788 62.300 0.092 0.000 0.832 170 V CB 0.561 32.428 31.823 0.072 0.000 0.999 170 V HN 0.360 nan 8.190 nan 0.000 0.439 171 I N 2.558 123.203 120.570 0.125 0.000 2.797 171 I HA 0.721 4.891 4.170 0.000 0.000 0.307 171 I C -1.272 174.952 176.117 0.180 0.000 1.033 171 I CA -1.054 60.335 61.300 0.148 0.000 1.071 171 I CB 2.127 40.226 38.000 0.165 0.000 1.255 171 I HN 0.525 nan 8.210 nan 0.000 0.445 172 Y N 4.139 124.460 120.300 0.035 0.000 2.509 172 Y HA 0.747 5.297 4.550 0.000 0.000 0.341 172 Y C -0.723 175.183 175.900 0.009 0.000 1.038 172 Y CA -1.093 57.016 58.100 0.015 0.000 1.089 172 Y CB 1.819 40.280 38.460 0.002 0.000 1.241 172 Y HN 1.069 nan 8.280 nan 0.000 0.468 173 C N 3.206 122.018 119.300 -0.813 0.000 2.891 173 C HA 0.938 5.398 4.460 0.000 0.000 0.342 173 C C -0.717 173.743 174.990 -0.884 0.000 1.126 173 C CA 0.031 58.674 59.018 -0.625 0.000 1.322 173 C CB 0.710 28.315 27.740 -0.224 0.000 1.763 173 C HN 1.190 nan 8.230 nan 0.000 0.491 174 S N 0.771 115.987 115.700 -0.807 0.000 2.873 174 S HA 0.547 5.017 4.470 0.000 0.000 0.303 174 S C 0.165 174.120 174.600 -1.076 0.000 1.222 174 S CA 0.291 57.745 58.200 -1.242 0.000 0.923 174 S CB 0.760 63.511 63.200 -0.747 0.000 1.286 174 S HN 0.953 nan 8.310 nan 0.000 0.571 175 D N 0.017 119.822 120.400 -0.992 0.000 2.378 175 D HA 0.006 4.646 4.640 0.000 0.000 0.227 175 D C 0.022 176.223 176.300 -0.165 0.000 1.012 175 D CA 0.542 54.327 54.000 -0.360 0.000 0.905 175 D CB -0.237 40.464 40.800 -0.164 0.000 0.895 175 D HN 0.453 nan 8.370 nan 0.000 0.532 176 D N 0.543 120.834 120.400 -0.183 0.000 2.725 176 D HA -0.008 4.632 4.640 0.000 0.000 0.269 176 D C 0.423 176.697 176.300 -0.044 0.000 1.018 176 D CA 0.176 54.133 54.000 -0.072 0.000 0.956 176 D CB 0.395 41.175 40.800 -0.033 0.000 1.141 176 D HN 0.263 nan 8.370 nan 0.000 0.478 177 E N 1.130 121.293 120.200 -0.063 0.000 2.227 177 E HA 0.257 4.607 4.350 0.000 0.000 0.282 177 E C -0.606 175.964 176.600 -0.051 0.000 1.015 177 E CA -0.470 55.921 56.400 -0.015 0.000 0.823 177 E CB 0.569 30.318 29.700 0.081 0.000 1.081 177 E HN -0.090 nan 8.360 nan 0.000 0.396 178 R N 3.577 124.086 120.500 0.014 0.000 3.022 178 R HA -0.138 4.202 4.340 0.000 0.000 0.248 178 R C -1.906 174.415 176.300 0.035 0.000 0.874 178 R CA 0.375 56.500 56.100 0.042 0.000 0.626 178 R CB -0.819 29.513 30.300 0.053 0.000 1.255 178 R HN 0.602 nan 8.270 nan 0.000 0.496 179 P HA -0.160 nan 4.420 nan 0.000 0.222 179 P C 0.925 178.324 177.300 0.166 0.000 1.153 179 P CA 1.116 64.288 63.100 0.121 0.000 0.798 179 P CB 0.323 32.070 31.700 0.078 0.000 0.796 180 E N -0.065 120.193 120.200 0.097 0.000 2.208 180 E HA -0.123 4.227 4.350 0.000 0.000 0.193 180 E C 1.893 178.557 176.600 0.106 0.000 0.988 180 E CA 0.468 56.925 56.400 0.095 0.000 0.828 180 E CB -0.939 28.782 29.700 0.035 0.000 0.763 180 E HN 0.041 nan 8.360 nan 0.000 0.478 181 L N -0.294 120.925 121.223 -0.008 0.000 2.007 181 L HA 0.039 4.379 4.340 0.000 0.000 0.205 181 L C 2.028 178.803 176.870 -0.158 0.000 1.073 181 L CA 1.783 56.468 54.840 -0.259 0.000 0.744 181 L CB -1.131 40.676 42.059 -0.420 0.000 0.898 181 L HN 0.272 nan 8.230 nan 0.000 0.435 182 F N -0.617 119.229 119.950 -0.173 0.000 2.176 182 F HA -0.323 4.204 4.527 0.000 0.000 0.301 182 F C 2.103 177.863 175.800 -0.067 0.000 1.071 182 F CA 1.997 59.912 58.000 -0.141 0.000 1.289 182 F CB -0.772 38.160 39.000 -0.112 0.000 1.028 182 F HN 0.448 nan 8.300 nan 0.000 0.494 183 W N 1.138 122.306 121.300 -0.220 0.000 2.329 183 W HA -0.190 4.470 4.660 0.000 0.000 0.324 183 W C 2.436 178.779 176.519 -0.293 0.000 1.222 183 W CA 3.000 60.183 57.345 -0.270 0.000 1.270 183 W CB -1.142 28.238 29.460 -0.134 0.000 1.167 183 W HN 0.037 nan 8.180 nan 0.000 0.467 184 A N -0.104 122.415 122.820 -0.501 0.000 2.015 184 A HA -0.118 4.202 4.320 0.000 0.000 0.219 184 A C 1.981 179.279 177.584 -0.477 0.000 1.163 184 A CA 2.008 53.588 52.037 -0.761 0.000 0.646 184 A CB -1.160 17.507 19.000 -0.554 0.000 0.806 184 A HN 0.251 nan 8.150 nan 0.000 0.448 185 V N 0.230 119.899 119.914 -0.410 0.000 2.568 185 V HA -0.218 3.902 4.120 0.000 0.000 0.253 185 V C 1.635 177.565 176.094 -0.274 0.000 1.072 185 V CA 1.693 63.842 62.300 -0.251 0.000 1.084 185 V CB -0.878 30.814 31.823 -0.217 0.000 0.676 185 V HN 0.493 nan 8.190 nan 0.000 0.469 186 R N 0.354 120.603 120.500 -0.419 0.000 4.609 186 R HA 0.382 4.722 4.340 0.000 0.000 0.235 186 R C 1.054 177.181 176.300 -0.289 0.000 1.836 186 R CA 0.630 56.514 56.100 -0.360 0.000 1.564 186 R CB -0.070 29.958 30.300 -0.452 0.000 1.382 186 R HN 0.538 nan 8.270 nan 0.000 0.776 187 G N -1.108 107.568 108.800 -0.207 0.000 3.859 187 G HA2 -0.052 3.908 3.960 0.000 0.000 0.220 187 G HA3 -0.052 3.908 3.960 0.000 0.000 0.220 187 G C 0.307 175.229 174.900 0.037 0.000 0.892 187 G CA 0.144 45.195 45.100 -0.081 0.000 0.858 187 G HN 0.357 nan 8.290 nan 0.000 0.625 188 A N 0.275 123.061 122.820 -0.057 0.000 2.538 188 A HA 0.648 4.968 4.320 0.000 0.000 0.276 188 A C 1.874 179.421 177.584 -0.061 0.000 0.908 188 A CA 1.264 53.278 52.037 -0.038 0.000 1.042 188 A CB -0.325 18.580 19.000 -0.159 0.000 1.218 188 A HN 1.301 nan 8.150 nan 0.000 0.517 189 G N 2.082 110.853 108.800 -0.048 0.000 2.599 189 G HA2 -0.239 3.722 3.960 0.000 0.000 0.219 189 G HA3 -0.239 3.722 3.960 0.000 0.000 0.219 189 G C -0.203 174.583 174.900 -0.190 0.000 1.193 189 G CA 1.855 46.935 45.100 -0.033 0.000 0.778 189 G HN 0.452 nan 8.290 nan 0.000 0.589 190 P HA -0.156 nan 4.420 nan 0.000 0.219 190 P C 1.596 178.622 177.300 -0.456 0.000 1.149 190 P CA 1.191 64.089 63.100 -0.337 0.000 0.835 190 P CB -0.076 31.436 31.700 -0.314 0.000 0.778 191 N N -1.955 116.388 118.700 -0.594 0.000 2.550 191 N HA -0.030 4.710 4.740 0.000 0.000 0.186 191 N C 0.440 175.313 175.510 -1.062 0.000 1.110 191 N CA 0.865 53.409 53.050 -0.844 0.000 0.912 191 N CB -0.095 37.722 38.487 -1.117 0.000 0.968 191 N HN 0.238 nan 8.380 nan 0.000 0.448 192 F N -0.978 118.829 119.950 -0.238 0.000 2.729 192 F HA 0.424 4.952 4.527 0.000 0.000 0.315 192 F C 1.246 176.882 175.800 -0.274 0.000 1.102 192 F CA -0.286 57.604 58.000 -0.183 0.000 1.204 192 F CB 0.772 39.622 39.000 -0.250 0.000 1.052 192 F HN -0.152 nan 8.300 nan 0.000 0.551 193 G N -0.245 108.189 108.800 -0.610 0.000 2.352 193 G HA2 0.308 4.268 3.960 0.000 0.000 0.283 193 G HA3 0.308 4.268 3.960 0.000 0.000 0.283 193 G C -2.060 172.361 174.900 -0.798 0.000 1.308 193 G CA -0.890 43.751 45.100 -0.766 0.000 0.892 193 G HN -0.196 nan 8.290 nan 0.000 0.504 194 V N 0.604 120.282 119.914 -0.394 0.000 2.347 194 V HA 0.507 4.627 4.120 0.000 0.000 0.280 194 V C 0.393 176.424 176.094 -0.104 0.000 1.021 194 V CA -0.624 61.548 62.300 -0.213 0.000 0.847 194 V CB 1.293 33.092 31.823 -0.041 0.000 0.990 194 V HN 0.702 nan 8.190 nan 0.000 0.444 195 V N 5.355 125.214 119.914 -0.092 0.000 2.427 195 V HA 0.135 4.255 4.120 0.000 0.000 0.268 195 V C 1.493 177.589 176.094 0.002 0.000 1.046 195 V CA 0.667 62.948 62.300 -0.033 0.000 0.970 195 V CB 1.178 32.984 31.823 -0.029 0.000 1.001 195 V HN 1.086 nan 8.190 nan 0.000 0.476 196 T N 0.966 115.535 114.554 0.025 0.000 3.057 196 T HA 0.179 4.530 4.350 0.000 0.000 0.254 196 T C 0.425 175.152 174.700 0.045 0.000 1.094 196 T CA 0.263 62.383 62.100 0.034 0.000 1.088 196 T CB 0.341 69.232 68.868 0.037 0.000 0.934 196 T HN 0.633 nan 8.240 nan 0.000 0.497 197 E N -0.260 119.976 120.200 0.060 0.000 2.354 197 E HA 0.510 4.860 4.350 0.000 0.000 0.283 197 E C -2.267 174.390 176.600 0.095 0.000 0.938 197 E CA -0.715 55.728 56.400 0.071 0.000 0.777 197 E CB 2.873 32.612 29.700 0.066 0.000 1.222 197 E HN 0.078 nan 8.360 nan 0.000 0.423 198 V N 3.134 123.110 119.914 0.102 0.000 2.823 198 V HA 0.523 4.643 4.120 0.000 0.000 0.312 198 V C -1.278 174.883 176.094 0.111 0.000 1.072 198 V CA -0.427 61.951 62.300 0.130 0.000 0.937 198 V CB 2.045 33.979 31.823 0.185 0.000 1.013 198 V HN 0.735 nan 8.190 nan 0.000 0.430 199 E N 3.431 123.705 120.200 0.123 0.000 2.166 199 E HA 0.664 5.014 4.350 0.000 0.000 0.275 199 E C -1.458 175.194 176.600 0.087 0.000 0.941 199 E CA -0.454 55.995 56.400 0.081 0.000 0.784 199 E CB 2.258 32.014 29.700 0.094 0.000 1.115 199 E HN 0.534 nan 8.360 nan 0.000 0.399 200 V N 2.790 122.717 119.914 0.021 0.000 2.914 200 V HA 0.219 4.340 4.120 0.000 0.000 0.314 200 V C -0.338 175.715 176.094 -0.068 0.000 1.084 200 V CA -0.838 61.476 62.300 0.024 0.000 0.963 200 V CB 2.172 34.006 31.823 0.018 0.000 1.025 200 V HN 0.654 nan 8.190 nan 0.000 0.432 201 Q N 1.899 121.653 119.800 -0.077 0.000 2.260 201 Q HA 0.685 5.025 4.340 0.000 0.000 0.242 201 Q C -1.468 174.281 176.000 -0.419 0.000 0.932 201 Q CA -0.323 55.331 55.803 -0.249 0.000 0.891 201 Q CB 1.291 29.883 28.738 -0.244 0.000 1.222 201 Q HN 0.617 nan 8.270 nan 0.000 0.453 202 L N 2.427 123.278 121.223 -0.620 0.000 2.323 202 L HA 0.596 4.936 4.340 0.000 0.000 0.265 202 L C -1.271 175.029 176.870 -0.950 0.000 1.012 202 L CA -1.018 53.469 54.840 -0.589 0.000 0.820 202 L CB 1.484 43.351 42.059 -0.321 0.000 1.334 202 L HN 0.687 nan 8.230 nan 0.000 0.427 203 Y N -1.252 118.886 120.300 -0.269 0.000 2.581 203 Y HA 0.286 4.837 4.550 0.000 0.000 0.345 203 Y C -0.188 175.621 175.900 -0.152 0.000 1.036 203 Y CA -1.166 56.770 58.100 -0.274 0.000 1.042 203 Y CB 1.224 39.342 38.460 -0.570 0.000 1.289 203 Y HN 0.381 nan 8.280 nan 0.000 0.471 204 E N 2.522 122.774 120.200 0.085 0.000 2.614 204 E HA -0.054 4.296 4.350 0.000 0.000 0.245 204 E C -0.416 176.206 176.600 0.037 0.000 1.039 204 E CA 0.090 56.522 56.400 0.054 0.000 0.948 204 E CB 0.356 30.097 29.700 0.069 0.000 0.937 204 E HN 0.549 nan 8.360 nan 0.000 0.498 205 L N 6.070 127.304 121.223 0.017 0.000 2.584 205 L HA 0.046 4.386 4.340 0.000 0.000 0.272 205 L C -2.140 174.740 176.870 0.018 0.000 1.195 205 L CA -0.976 53.865 54.840 0.001 0.000 0.920 205 L CB 0.315 42.406 42.059 0.054 0.000 1.173 205 L HN 0.164 nan 8.230 nan 0.000 0.489 206 P HA 0.106 nan 4.420 nan 0.000 0.265 206 P C -0.394 176.952 177.300 0.076 0.000 1.222 206 P CA 0.265 63.384 63.100 0.033 0.000 0.767 206 P CB 0.657 32.367 31.700 0.017 0.000 0.801 207 R N 2.439 122.971 120.500 0.053 0.000 2.206 207 R HA 0.136 4.476 4.340 0.000 0.000 0.198 207 R C 0.279 176.599 176.300 0.035 0.000 0.986 207 R CA 0.630 56.758 56.100 0.048 0.000 1.029 207 R CB 0.366 30.685 30.300 0.033 0.000 0.966 207 R HN 0.377 nan 8.270 nan 0.000 0.487 208 K N 1.165 121.582 120.400 0.029 0.000 2.646 208 K HA 0.319 4.639 4.320 0.000 0.000 0.210 208 K C -0.985 175.623 176.600 0.013 0.000 1.020 208 K CA -0.053 56.242 56.287 0.014 0.000 1.040 208 K CB 1.673 34.176 32.500 0.005 0.000 1.253 208 K HN -0.072 nan 8.250 nan 0.000 0.532 209 M N 2.419 122.028 119.600 0.015 0.000 2.423 209 M HA 0.403 4.884 4.480 0.000 0.000 0.335 209 M C -0.228 176.067 176.300 -0.008 0.000 1.177 209 M CA -0.865 54.445 55.300 0.017 0.000 1.038 209 M CB 1.450 34.058 32.600 0.013 0.000 1.641 209 M HN 0.229 nan 8.290 nan 0.000 0.455 210 L N 2.584 123.812 121.223 0.008 0.000 2.260 210 L HA 0.653 4.993 4.340 0.000 0.000 0.289 210 L C -0.288 176.571 176.870 -0.018 0.000 1.057 210 L CA -0.415 54.421 54.840 -0.007 0.000 0.811 210 L CB 0.765 42.822 42.059 -0.004 0.000 1.184 210 L HN 0.841 nan 8.230 nan 0.000 0.429 211 A N 3.005 125.781 122.820 -0.072 0.000 2.475 211 A HA 0.968 5.288 4.320 0.000 0.000 0.301 211 A C -0.245 177.249 177.584 -0.150 0.000 1.059 211 A CA 0.112 52.058 52.037 -0.151 0.000 0.710 211 A CB 2.008 20.863 19.000 -0.241 0.000 1.288 211 A HN 0.793 nan 8.150 nan 0.000 0.408 212 G N -0.383 108.274 108.800 -0.238 0.000 2.344 212 G HA2 0.516 4.476 3.960 0.000 0.000 0.282 212 G HA3 0.516 4.476 3.960 0.000 0.000 0.282 212 G C -1.782 172.877 174.900 -0.403 0.000 1.281 212 G CA -0.621 44.347 45.100 -0.219 0.000 0.877 212 G HN 0.799 nan 8.290 nan 0.000 0.494 213 F N -0.244 119.714 119.950 0.015 0.000 2.563 213 F HA 0.827 5.354 4.527 0.000 0.000 0.316 213 F C 0.302 176.066 175.800 -0.059 0.000 1.076 213 F CA -0.734 57.280 58.000 0.022 0.000 0.921 213 F CB 2.440 41.467 39.000 0.046 0.000 1.209 213 F HN 0.310 nan 8.300 nan 0.000 0.462 214 I N 1.459 122.069 120.570 0.066 0.000 2.582 214 I HA 0.481 4.651 4.170 0.000 0.000 0.292 214 I C -0.983 174.893 176.117 -0.401 0.000 1.066 214 I CA -0.423 60.725 61.300 -0.254 0.000 1.053 214 I CB 2.612 40.364 38.000 -0.413 0.000 1.241 214 I HN 0.512 nan 8.210 nan 0.000 0.421 215 T N 4.108 118.357 114.554 -0.509 0.000 2.876 215 T HA 0.505 4.855 4.350 0.000 0.000 0.289 215 T C -1.251 173.180 174.700 -0.449 0.000 1.014 215 T CA -0.597 61.305 62.100 -0.330 0.000 0.986 215 T CB 1.610 70.430 68.868 -0.081 0.000 1.021 215 T HN 0.348 nan 8.240 nan 0.000 0.458 216 W N 0.825 122.174 121.300 0.081 0.000 2.761 216 W HA 0.647 5.307 4.660 0.000 0.000 0.340 216 W C -0.454 176.099 176.519 0.057 0.000 1.072 216 W CA -1.264 56.118 57.345 0.062 0.000 1.215 216 W CB 1.933 31.427 29.460 0.058 0.000 1.420 216 W HN 0.706 nan 8.180 nan 0.000 0.519 217 A N 4.265 127.247 122.820 0.270 0.000 3.165 217 A HA 0.402 4.722 4.320 0.000 0.000 0.331 217 A C -1.933 175.733 177.584 0.137 0.000 1.034 217 A CA -1.067 51.069 52.037 0.166 0.000 0.906 217 A CB -0.387 18.678 19.000 0.109 0.000 1.054 217 A HN 0.238 nan 8.150 nan 0.000 0.484 218 P HA 0.219 nan 4.420 nan 0.000 0.272 218 P C 0.441 177.766 177.300 0.043 0.000 1.240 218 P CA 0.141 63.284 63.100 0.072 0.000 0.791 218 P CB 1.098 32.822 31.700 0.039 0.000 0.978 219 S N -0.086 115.627 115.700 0.022 0.000 2.655 219 S HA 0.122 4.593 4.470 0.000 0.000 0.265 219 S C 1.386 175.980 174.600 -0.010 0.000 1.240 219 S CA -0.487 57.718 58.200 0.008 0.000 0.986 219 S CB 0.119 63.321 63.200 0.004 0.000 0.985 219 S HN 0.192 nan 8.310 nan 0.000 0.562 220 V N 1.862 121.764 119.914 -0.020 0.000 2.358 220 V HA -0.123 3.998 4.120 0.000 0.000 0.246 220 V C 2.946 179.015 176.094 -0.042 0.000 1.047 220 V CA 2.191 64.466 62.300 -0.041 0.000 1.035 220 V CB -1.527 30.269 31.823 -0.046 0.000 0.658 220 V HN 1.042 nan 8.190 nan 0.000 0.452 221 S N -0.194 115.487 115.700 -0.032 0.000 2.507 221 S HA -0.134 4.336 4.470 0.000 0.000 0.235 221 S C 1.590 176.170 174.600 -0.033 0.000 0.988 221 S CA 1.351 59.532 58.200 -0.032 0.000 0.944 221 S CB -0.329 62.857 63.200 -0.024 0.000 0.762 221 S HN 0.760 nan 8.310 nan 0.000 0.526 222 E N 0.182 120.365 120.200 -0.030 0.000 2.307 222 E HA 0.150 4.500 4.350 0.000 0.000 0.195 222 E C 1.692 178.263 176.600 -0.048 0.000 0.975 222 E CA 0.165 56.545 56.400 -0.033 0.000 0.878 222 E CB -0.217 29.472 29.700 -0.018 0.000 0.845 222 E HN 0.331 nan 8.360 nan 0.000 0.488 223 L N 2.067 123.263 121.223 -0.045 0.000 1.952 223 L HA -0.296 4.044 4.340 0.000 0.000 0.231 223 L C 2.361 179.189 176.870 -0.070 0.000 1.088 223 L CA 2.531 57.339 54.840 -0.053 0.000 0.802 223 L CB -1.042 40.980 42.059 -0.061 0.000 0.903 223 L HN 0.112 nan 8.230 nan 0.000 0.439 224 A N -0.821 121.954 122.820 -0.075 0.000 1.971 224 A HA -0.264 4.056 4.320 0.000 0.000 0.222 224 A C 2.274 179.818 177.584 -0.066 0.000 1.182 224 A CA 2.335 54.327 52.037 -0.075 0.000 0.649 224 A CB -1.780 17.176 19.000 -0.073 0.000 0.818 224 A HN 0.700 nan 8.150 nan 0.000 0.458 225 G N -0.359 108.400 108.800 -0.068 0.000 2.552 225 G HA2 -0.143 3.817 3.960 0.000 0.000 0.216 225 G HA3 -0.143 3.817 3.960 0.000 0.000 0.216 225 G C 1.472 176.311 174.900 -0.102 0.000 1.240 225 G CA 1.217 46.274 45.100 -0.072 0.000 0.796 225 G HN 0.572 nan 8.290 nan 0.000 0.568 226 L N 0.161 121.301 121.223 -0.139 0.000 1.956 226 L HA -0.092 4.248 4.340 0.000 0.000 0.216 226 L C 2.657 179.395 176.870 -0.220 0.000 1.073 226 L CA 1.950 56.647 54.840 -0.239 0.000 0.762 226 L CB -0.881 41.000 42.059 -0.298 0.000 0.889 226 L HN 0.194 nan 8.230 nan 0.000 0.433 227 L N -0.620 120.518 121.223 -0.142 0.000 1.997 227 L HA -0.295 4.046 4.340 0.000 0.000 0.216 227 L C 2.480 179.324 176.870 -0.044 0.000 1.074 227 L CA 2.688 57.484 54.840 -0.073 0.000 0.763 227 L CB -1.296 40.751 42.059 -0.020 0.000 0.890 227 L HN 0.468 nan 8.230 nan 0.000 0.434 228 T N -1.187 113.345 114.554 -0.036 0.000 2.684 228 T HA -0.191 4.159 4.350 0.000 0.000 0.267 228 T C 1.983 176.658 174.700 -0.042 0.000 1.036 228 T CA 1.688 63.781 62.100 -0.012 0.000 1.148 228 T CB -0.369 68.489 68.868 -0.016 0.000 0.863 228 T HN 0.417 nan 8.240 nan 0.000 0.436 229 S N 1.340 116.990 115.700 -0.083 0.000 2.353 229 S HA -0.080 4.390 4.470 0.000 0.000 0.222 229 S C 1.942 176.483 174.600 -0.099 0.000 1.035 229 S CA 0.970 59.113 58.200 -0.095 0.000 1.025 229 S CB -0.643 62.476 63.200 -0.135 0.000 0.902 229 S HN 0.286 nan 8.310 nan 0.000 0.440 230 L N 2.266 123.400 121.223 -0.148 0.000 1.971 230 L HA -0.104 4.236 4.340 0.000 0.000 0.215 230 L C 2.062 178.902 176.870 -0.051 0.000 1.072 230 L CA 1.755 56.521 54.840 -0.123 0.000 0.758 230 L CB -0.938 41.018 42.059 -0.171 0.000 0.889 230 L HN 0.305 nan 8.230 nan 0.000 0.433 231 L N -0.739 120.465 121.223 -0.033 0.000 2.012 231 L HA -0.258 4.082 4.340 0.000 0.000 0.210 231 L C 2.399 179.248 176.870 -0.035 0.000 1.073 231 L CA 1.662 56.488 54.840 -0.024 0.000 0.748 231 L CB -1.076 40.986 42.059 0.005 0.000 0.891 231 L HN 0.353 nan 8.230 nan 0.000 0.431 232 D N 0.092 120.473 120.400 -0.031 0.000 2.149 232 D HA -0.169 4.472 4.640 0.000 0.000 0.198 232 D C 2.153 178.436 176.300 -0.029 0.000 0.990 232 D CA 1.579 55.560 54.000 -0.031 0.000 0.839 232 D CB 0.128 40.911 40.800 -0.028 0.000 0.948 232 D HN 0.356 nan 8.370 nan 0.000 0.460 233 A N 0.675 123.478 122.820 -0.028 0.000 1.855 233 A HA -0.089 4.231 4.320 0.000 0.000 0.215 233 A C 2.463 180.039 177.584 -0.014 0.000 1.191 233 A CA 0.755 52.782 52.037 -0.016 0.000 0.613 233 A CB -0.808 18.188 19.000 -0.007 0.000 0.829 233 A HN 0.190 nan 8.150 nan 0.000 0.442 234 L N -0.202 121.010 121.223 -0.019 0.000 2.042 234 L HA -0.257 4.083 4.340 0.000 0.000 0.210 234 L C 2.343 179.188 176.870 -0.041 0.000 1.076 234 L CA 1.700 56.523 54.840 -0.029 0.000 0.749 234 L CB -0.868 41.168 42.059 -0.039 0.000 0.893 234 L HN 0.513 nan 8.230 nan 0.000 0.432 235 N N -0.092 118.580 118.700 -0.047 0.000 2.132 235 N HA -0.242 4.498 4.740 0.000 0.000 0.191 235 N C 1.392 176.883 175.510 -0.031 0.000 1.015 235 N CA 1.294 54.315 53.050 -0.049 0.000 0.864 235 N CB -0.064 38.393 38.487 -0.051 0.000 1.006 235 N HN 0.447 nan 8.380 nan 0.000 0.430 236 E N -0.230 119.956 120.200 -0.023 0.000 2.511 236 E HA 0.002 4.353 4.350 0.000 0.000 0.196 236 E C 0.860 177.454 176.600 -0.010 0.000 1.066 236 E CA 0.413 56.805 56.400 -0.015 0.000 0.871 236 E CB 0.228 29.919 29.700 -0.014 0.000 0.863 236 E HN 0.483 nan 8.360 nan 0.000 0.520 237 M N -1.160 118.432 119.600 -0.013 0.000 2.347 237 M HA 0.290 4.770 4.480 0.000 0.000 0.302 237 M C 1.831 178.143 176.300 0.020 0.000 1.051 237 M CA -0.152 55.140 55.300 -0.014 0.000 0.988 237 M CB 0.739 33.313 32.600 -0.044 0.000 1.475 237 M HN 0.019 nan 8.290 nan 0.000 0.530 238 A N 1.476 124.305 122.820 0.016 0.000 1.940 238 A HA -0.235 4.085 4.320 0.000 0.000 0.221 238 A C 1.642 179.264 177.584 0.063 0.000 1.190 238 A CA 2.251 54.302 52.037 0.024 0.000 0.647 238 A CB -0.672 18.337 19.000 0.015 0.000 0.821 238 A HN 0.497 nan 8.150 nan 0.000 0.457 239 D N -1.577 118.902 120.400 0.131 0.000 2.384 239 D HA -0.091 4.549 4.640 0.000 0.000 0.222 239 D C 0.547 176.811 176.300 -0.060 0.000 0.976 239 D CA 1.321 55.373 54.000 0.087 0.000 0.915 239 D CB -0.176 40.725 40.800 0.168 0.000 0.896 239 D HN 0.763 nan 8.370 nan 0.000 0.523 240 H N -1.341 117.681 119.070 -0.080 0.000 3.398 240 H HA 0.413 4.970 4.556 0.000 0.000 0.260 240 H C -0.067 175.126 175.328 -0.226 0.000 1.189 240 H CA -0.180 55.791 56.048 -0.130 0.000 1.145 240 H CB 1.271 30.976 29.762 -0.096 0.000 1.599 240 H HN -0.041 nan 8.280 nan 0.000 0.615 241 I N 0.454 120.998 120.570 -0.044 0.000 2.627 241 I HA 0.100 4.270 4.170 0.000 0.000 0.288 241 I C -1.516 174.626 176.117 0.042 0.000 1.202 241 I CA -1.036 60.242 61.300 -0.037 0.000 1.050 241 I CB 2.355 40.275 38.000 -0.133 0.000 1.264 241 I HN 0.009 nan 8.210 nan 0.000 0.429 242 Y N 9.210 129.513 120.300 0.005 0.000 2.477 242 Y HA 0.451 5.001 4.550 0.000 0.000 0.349 242 Y C -2.300 173.593 175.900 -0.012 0.000 0.977 242 Y CA -1.637 56.458 58.100 -0.009 0.000 1.214 242 Y CB 1.047 39.483 38.460 -0.040 0.000 1.124 242 Y HN 0.298 nan 8.280 nan 0.000 0.521 243 P HA 0.248 nan 4.420 nan 0.000 0.283 243 P C -1.226 176.002 177.300 -0.120 0.000 1.271 243 P CA -0.692 62.367 63.100 -0.070 0.000 0.841 243 P CB 2.122 33.764 31.700 -0.096 0.000 1.122 244 S N 0.411 116.034 115.700 -0.129 0.000 2.789 244 S HA 0.420 4.890 4.470 0.000 0.000 0.286 244 S C -0.900 173.410 174.600 -0.484 0.000 1.153 244 S CA -0.499 57.527 58.200 -0.290 0.000 1.084 244 S CB 0.141 63.200 63.200 -0.235 0.000 1.036 244 S HN 0.174 nan 8.310 nan 0.000 0.484 245 V N 5.655 125.302 119.914 -0.444 0.000 2.459 245 V HA 0.596 4.716 4.120 0.000 0.000 0.295 245 V C -1.102 174.768 176.094 -0.373 0.000 1.029 245 V CA -0.562 61.550 62.300 -0.313 0.000 0.874 245 V CB 1.268 33.054 31.823 -0.061 0.000 0.985 245 V HN 0.789 nan 8.190 nan 0.000 0.438 246 F N 3.882 123.927 119.950 0.159 0.000 2.375 246 F HA 0.575 5.102 4.527 0.000 0.000 0.361 246 F C 0.046 175.943 175.800 0.162 0.000 1.117 246 F CA -0.854 57.226 58.000 0.133 0.000 1.037 246 F CB 1.600 40.669 39.000 0.114 0.000 1.192 246 F HN 0.129 nan 8.300 nan 0.000 0.452 247 V N 3.120 123.236 119.914 0.336 0.000 2.370 247 V HA 0.925 5.045 4.120 0.000 0.000 0.283 247 V C 0.260 176.604 176.094 0.416 0.000 1.023 247 V CA -0.383 62.132 62.300 0.357 0.000 0.857 247 V CB 1.069 33.116 31.823 0.374 0.000 0.985 247 V HN 0.943 nan 8.190 nan 0.000 0.443 248 G N 3.073 112.129 108.800 0.426 0.000 2.682 248 G HA2 0.757 4.717 3.960 0.000 0.000 0.303 248 G HA3 0.757 4.717 3.960 0.000 0.000 0.303 248 G C -1.312 173.825 174.900 0.396 0.000 1.341 248 G CA -0.073 45.308 45.100 0.468 0.000 0.784 248 G HN 1.119 nan 8.290 nan 0.000 0.497 249 V N -1.157 118.957 119.914 0.334 0.000 2.789 249 V HA 0.764 4.884 4.120 0.000 0.000 0.311 249 V C -0.461 175.719 176.094 0.143 0.000 1.073 249 V CA -0.691 61.727 62.300 0.197 0.000 0.921 249 V CB 1.562 33.488 31.823 0.170 0.000 1.009 249 V HN 1.012 nan 8.190 nan 0.000 0.426 250 D N 1.349 121.808 120.400 0.100 0.000 2.440 250 D HA 0.160 4.800 4.640 0.000 0.000 0.269 250 D C 1.073 177.415 176.300 0.070 0.000 1.249 250 D CA 0.308 54.352 54.000 0.074 0.000 1.055 250 D CB 0.656 41.489 40.800 0.056 0.000 1.104 250 D HN 0.798 nan 8.370 nan 0.000 0.561 251 E N -0.794 119.439 120.200 0.055 0.000 2.070 251 E HA -0.237 4.113 4.350 0.000 0.000 0.197 251 E C 0.682 177.311 176.600 0.049 0.000 1.004 251 E CA 1.277 57.708 56.400 0.052 0.000 0.805 251 E CB -0.117 29.607 29.700 0.040 0.000 0.744 251 E HN 0.397 nan 8.360 nan 0.000 0.451 252 N N 1.169 119.895 118.700 0.042 0.000 2.416 252 N HA -0.010 4.730 4.740 0.000 0.000 0.215 252 N C -0.381 175.151 175.510 0.037 0.000 1.208 252 N CA 0.237 53.308 53.050 0.036 0.000 0.834 252 N CB 0.419 38.924 38.487 0.030 0.000 1.072 252 N HN 0.118 nan 8.380 nan 0.000 0.472 253 R N -0.948 119.579 120.500 0.046 0.000 3.641 253 R HA -0.182 4.158 4.340 0.000 0.000 0.286 253 R C -0.420 175.900 176.300 0.034 0.000 1.153 253 R CA 0.599 56.725 56.100 0.043 0.000 0.775 253 R CB -2.522 27.796 30.300 0.030 0.000 1.215 253 R HN 0.385 nan 8.270 nan 0.000 0.474 254 A N 0.929 123.774 122.820 0.043 0.000 2.271 254 A HA 0.639 4.959 4.320 0.000 0.000 0.317 254 A C -2.121 175.497 177.584 0.056 0.000 1.245 254 A CA -1.622 50.439 52.037 0.040 0.000 0.857 254 A CB 0.983 20.007 19.000 0.041 0.000 1.175 254 A HN -0.145 nan 8.150 nan 0.000 0.512 255 P HA 0.116 nan 4.420 nan 0.000 0.265 255 P C -0.171 177.192 177.300 0.105 0.000 1.187 255 P CA 0.470 63.607 63.100 0.062 0.000 0.766 255 P CB 0.694 32.403 31.700 0.015 0.000 0.820 256 S N 1.374 117.164 115.700 0.149 0.000 2.571 256 S HA 0.617 5.087 4.470 0.000 0.000 0.284 256 S C -1.078 173.662 174.600 0.233 0.000 1.128 256 S CA -0.714 57.592 58.200 0.176 0.000 0.970 256 S CB 0.964 64.250 63.200 0.144 0.000 1.039 256 S HN 0.091 nan 8.310 nan 0.000 0.485 257 V N 2.977 123.066 119.914 0.293 0.000 2.540 257 V HA 0.746 4.866 4.120 0.000 0.000 0.302 257 V C -0.326 176.034 176.094 0.443 0.000 1.035 257 V CA -0.289 62.230 62.300 0.365 0.000 0.873 257 V CB 1.959 33.996 31.823 0.357 0.000 0.992 257 V HN 1.079 nan 8.190 nan 0.000 0.428 258 T N 3.639 118.445 114.554 0.419 0.000 2.912 258 T HA 0.593 4.943 4.350 0.000 0.000 0.299 258 T C -1.144 173.791 174.700 0.393 0.000 1.052 258 T CA -0.419 61.921 62.100 0.400 0.000 0.996 258 T CB 2.065 71.185 68.868 0.420 0.000 1.070 258 T HN 0.488 nan 8.240 nan 0.000 0.465 259 V N 1.954 122.068 119.914 0.333 0.000 2.680 259 V HA 0.695 4.815 4.120 0.000 0.000 0.309 259 V C -0.766 175.443 176.094 0.192 0.000 1.052 259 V CA -0.671 61.754 62.300 0.209 0.000 0.908 259 V CB 1.553 33.521 31.823 0.242 0.000 1.001 259 V HN 1.126 nan 8.190 nan 0.000 0.431 260 C N 6.998 126.338 119.300 0.067 0.000 2.281 260 C HA 0.816 5.276 4.460 0.000 0.000 0.325 260 C C -0.483 174.459 174.990 -0.080 0.000 1.282 260 C CA -0.283 58.662 59.018 -0.121 0.000 1.640 260 C CB 0.063 27.806 27.740 0.005 0.000 2.288 260 C HN 0.757 nan 8.230 nan 0.000 0.507 261 V N 5.585 125.405 119.914 -0.157 0.000 2.448 261 V HA 0.743 4.863 4.120 0.000 0.000 0.295 261 V C 0.648 176.679 176.094 -0.105 0.000 1.025 261 V CA -0.147 62.121 62.300 -0.052 0.000 0.859 261 V CB 1.679 33.490 31.823 -0.020 0.000 0.988 261 V HN 1.064 nan 8.190 nan 0.000 0.431 262 G N 2.241 111.018 108.800 -0.039 0.000 3.114 262 G HA2 0.352 4.312 3.960 0.000 0.000 0.320 262 G HA3 0.352 4.312 3.960 0.000 0.000 0.320 262 G C -0.676 174.218 174.900 -0.011 0.000 1.453 262 G CA -0.340 44.638 45.100 -0.204 0.000 1.084 262 G HN 0.654 nan 8.290 nan 0.000 0.516 263 H N 3.004 122.055 119.070 -0.032 0.000 2.690 263 H HA 0.233 4.789 4.556 0.000 0.000 0.314 263 H C 0.796 176.150 175.328 0.043 0.000 1.069 263 H CA -0.202 55.863 56.048 0.029 0.000 1.436 263 H CB 1.718 31.490 29.762 0.016 0.000 1.462 263 H HN 0.333 nan 8.280 nan 0.000 0.511 264 L N 3.647 125.066 121.223 0.326 0.000 2.513 264 L HA 0.188 4.528 4.340 0.000 0.000 0.222 264 L C 1.631 178.682 176.870 0.301 0.000 1.096 264 L CA 0.242 55.215 54.840 0.221 0.000 0.857 264 L CB 0.164 42.244 42.059 0.035 0.000 1.026 264 L HN 0.550 nan 8.230 nan 0.000 0.469 265 G N -0.331 108.838 108.800 0.616 0.000 2.588 265 G HA2 0.363 4.323 3.960 0.000 0.000 0.278 265 G HA3 0.363 4.323 3.960 0.000 0.000 0.278 265 G C 0.068 175.027 174.900 0.099 0.000 1.307 265 G CA -0.031 45.322 45.100 0.423 0.000 1.016 265 G HN 0.159 nan 8.290 nan 0.000 0.503 266 G N -1.242 107.588 108.800 0.049 0.000 2.403 266 G HA2 0.347 4.307 3.960 0.000 0.000 0.259 266 G HA3 0.347 4.307 3.960 0.000 0.000 0.259 266 G C 1.262 176.111 174.900 -0.084 0.000 1.244 266 G CA -0.600 44.494 45.100 -0.010 0.000 0.849 266 G HN 0.530 nan 8.290 nan 0.000 0.532 267 L N 1.489 122.665 121.223 -0.080 0.000 2.085 267 L HA -0.257 4.083 4.340 0.000 0.000 0.218 267 L C 2.859 179.664 176.870 -0.108 0.000 1.080 267 L CA 2.080 56.856 54.840 -0.106 0.000 0.776 267 L CB -0.516 41.506 42.059 -0.063 0.000 0.891 267 L HN 0.781 nan 8.230 nan 0.000 0.437 268 D N 0.482 120.838 120.400 -0.073 0.000 2.203 268 D HA -0.259 4.381 4.640 0.000 0.000 0.199 268 D C 1.935 178.184 176.300 -0.085 0.000 0.997 268 D CA 1.831 55.794 54.000 -0.062 0.000 0.863 268 D CB -0.238 40.538 40.800 -0.040 0.000 0.928 268 D HN 0.501 nan 8.370 nan 0.000 0.458 269 I N 0.378 120.875 120.570 -0.122 0.000 3.081 269 I HA 0.026 4.196 4.170 0.000 0.000 0.274 269 I C 2.765 178.728 176.117 -0.257 0.000 1.178 269 I CA 0.471 61.681 61.300 -0.150 0.000 1.460 269 I CB -0.046 37.861 38.000 -0.155 0.000 1.137 269 I HN -0.008 nan 8.210 nan 0.000 0.443 270 A N 1.068 123.630 122.820 -0.430 0.000 1.865 270 A HA -0.211 4.110 4.320 0.000 0.000 0.217 270 A C 2.174 179.600 177.584 -0.263 0.000 1.191 270 A CA 1.553 53.182 52.037 -0.681 0.000 0.623 270 A CB -0.507 18.152 19.000 -0.568 0.000 0.826 270 A HN 0.313 nan 8.150 nan 0.000 0.444 271 E N -0.465 119.638 120.200 -0.162 0.000 2.065 271 E HA -0.266 4.084 4.350 0.000 0.000 0.201 271 E C 2.206 178.775 176.600 -0.052 0.000 1.016 271 E CA 1.570 57.921 56.400 -0.081 0.000 0.818 271 E CB -0.450 29.214 29.700 -0.061 0.000 0.749 271 E HN 0.664 nan 8.360 nan 0.000 0.453 272 R N 0.804 121.269 120.500 -0.059 0.000 2.082 272 R HA -0.177 4.164 4.340 0.000 0.000 0.234 272 R C 1.876 178.173 176.300 -0.005 0.000 1.136 272 R CA 2.102 58.184 56.100 -0.030 0.000 0.935 272 R CB -0.176 30.102 30.300 -0.037 0.000 0.842 272 R HN 0.024 nan 8.270 nan 0.000 0.430 273 D N 0.340 120.741 120.400 0.001 0.000 2.116 273 D HA -0.181 4.459 4.640 0.000 0.000 0.193 273 D C 1.851 178.201 176.300 0.084 0.000 0.998 273 D CA 1.223 55.265 54.000 0.070 0.000 0.836 273 D CB -0.115 40.807 40.800 0.204 0.000 0.951 273 D HN 0.200 nan 8.370 nan 0.000 0.449 274 I N 0.882 121.493 120.570 0.068 0.000 2.179 274 I HA -0.226 3.944 4.170 0.000 0.000 0.242 274 I C 2.396 178.552 176.117 0.066 0.000 1.088 274 I CA 0.906 62.250 61.300 0.073 0.000 1.357 274 I CB -1.349 36.675 38.000 0.040 0.000 1.051 274 I HN -0.069 nan 8.210 nan 0.000 0.409 275 A N 0.949 123.794 122.820 0.042 0.000 1.849 275 A HA -0.307 4.013 4.320 0.000 0.000 0.217 275 A C 2.524 180.147 177.584 0.065 0.000 1.202 275 A CA 2.405 54.469 52.037 0.044 0.000 0.629 275 A CB -0.939 18.076 19.000 0.025 0.000 0.834 275 A HN 0.393 nan 8.150 nan 0.000 0.447 276 R N -0.315 120.218 120.500 0.055 0.000 2.134 276 R HA -0.213 4.127 4.340 0.000 0.000 0.248 276 R C 1.987 178.343 176.300 0.092 0.000 1.143 276 R CA 2.196 58.331 56.100 0.059 0.000 0.957 276 R CB -0.585 29.741 30.300 0.042 0.000 0.867 276 R HN 0.551 nan 8.270 nan 0.000 0.441 277 L N -0.268 121.033 121.223 0.130 0.000 2.056 277 L HA -0.104 4.236 4.340 0.000 0.000 0.207 277 L C 2.649 179.714 176.870 0.326 0.000 1.078 277 L CA 1.411 56.384 54.840 0.222 0.000 0.749 277 L CB -0.376 41.832 42.059 0.250 0.000 0.901 277 L HN 0.181 nan 8.230 nan 0.000 0.433 278 R N -0.022 120.611 120.500 0.222 0.000 2.293 278 R HA -0.083 4.258 4.340 0.000 0.000 0.219 278 R C 2.109 178.532 176.300 0.206 0.000 1.091 278 R CA 0.903 57.126 56.100 0.205 0.000 1.004 278 R CB -0.335 30.027 30.300 0.104 0.000 0.865 278 R HN 0.433 nan 8.270 nan 0.000 0.469 279 G N -0.106 108.793 108.800 0.164 0.000 2.719 279 G HA2 -0.056 3.904 3.960 0.000 0.000 0.211 279 G HA3 -0.056 3.904 3.960 0.000 0.000 0.211 279 G C 1.292 176.256 174.900 0.106 0.000 1.140 279 G CA -0.307 44.863 45.100 0.117 0.000 0.790 279 G HN 0.097 nan 8.290 nan 0.000 0.529 280 L N 0.267 121.553 121.223 0.104 0.000 2.151 280 L HA -0.017 4.323 4.340 0.000 0.000 0.215 280 L C 1.495 178.318 176.870 -0.077 0.000 1.084 280 L CA 1.409 56.220 54.840 -0.048 0.000 0.764 280 L CB -0.634 41.286 42.059 -0.231 0.000 0.891 280 L HN 0.417 nan 8.230 nan 0.000 0.435 281 G N -1.896 106.974 108.800 0.116 0.000 2.313 281 G HA2 0.182 4.142 3.960 0.000 0.000 0.296 281 G HA3 0.182 4.142 3.960 0.000 0.000 0.296 281 G C -1.529 173.588 174.900 0.362 0.000 1.356 281 G CA -0.896 44.284 45.100 0.133 0.000 0.833 281 G HN -0.163 nan 8.290 nan 0.000 0.552 282 R N 0.942 121.604 120.500 0.269 0.000 2.446 282 R HA 0.394 4.735 4.340 0.000 0.000 0.314 282 R C 1.211 177.708 176.300 0.327 0.000 1.003 282 R CA 0.507 56.750 56.100 0.240 0.000 1.018 282 R CB -0.448 29.942 30.300 0.149 0.000 0.945 282 R HN 0.969 nan 8.270 nan 0.000 0.419 283 T N -0.171 114.464 114.554 0.134 0.000 2.865 283 T HA 0.428 4.778 4.350 0.000 0.000 0.302 283 T C 0.864 175.515 174.700 -0.081 0.000 1.078 283 T CA -0.250 61.751 62.100 -0.164 0.000 0.942 283 T CB 0.859 69.547 68.868 -0.300 0.000 1.387 283 T HN 0.206 nan 8.240 nan 0.000 0.557 284 V N -0.324 119.502 119.914 -0.147 0.000 4.478 284 V HA 0.313 4.434 4.120 0.000 0.000 0.161 284 V C 0.680 176.725 176.094 -0.082 0.000 1.207 284 V CA 0.312 62.571 62.300 -0.069 0.000 1.271 284 V CB 0.151 31.947 31.823 -0.044 0.000 1.593 284 V HN 1.105 nan 8.190 nan 0.000 0.573 285 S N 1.295 116.933 115.700 -0.103 0.000 2.541 285 S HA 0.659 5.130 4.470 0.000 0.000 0.283 285 S C -1.015 173.519 174.600 -0.110 0.000 1.196 285 S CA -0.292 57.860 58.200 -0.079 0.000 1.062 285 S CB 1.746 64.911 63.200 -0.058 0.000 1.009 285 S HN 0.550 nan 8.310 nan 0.000 0.502 286 D N 0.972 121.333 120.400 -0.064 0.000 2.613 286 D HA 0.230 4.870 4.640 0.000 0.000 0.230 286 D C -0.174 176.123 176.300 -0.005 0.000 1.365 286 D CA -0.455 53.510 54.000 -0.058 0.000 0.976 286 D CB 1.551 42.305 40.800 -0.077 0.000 1.415 286 D HN 0.538 nan 8.370 nan 0.000 0.589 287 S N 3.068 118.790 115.700 0.038 0.000 2.593 287 S HA 0.230 4.700 4.470 0.000 0.000 0.236 287 S C 1.050 175.669 174.600 0.033 0.000 0.991 287 S CA -0.545 57.688 58.200 0.055 0.000 0.963 287 S CB -0.035 63.238 63.200 0.122 0.000 0.865 287 S HN 0.422 nan 8.310 nan 0.000 0.488 288 I N 3.254 123.828 120.570 0.008 0.000 2.845 288 I HA 0.380 4.550 4.170 0.000 0.000 0.296 288 I C 0.740 176.851 176.117 -0.011 0.000 1.216 288 I CA 0.472 61.764 61.300 -0.012 0.000 1.438 288 I CB -0.515 37.479 38.000 -0.010 0.000 1.342 288 I HN 0.529 nan 8.210 nan 0.000 0.577 289 A N 5.793 128.600 122.820 -0.021 0.000 2.586 289 A HA 0.559 4.880 4.320 0.000 0.000 0.291 289 A C -1.080 176.488 177.584 -0.026 0.000 1.062 289 A CA -0.670 51.356 52.037 -0.019 0.000 0.666 289 A CB 0.915 19.909 19.000 -0.011 0.000 1.281 289 A HN 0.282 nan 8.150 nan 0.000 0.421 290 V N 1.403 121.305 119.914 -0.021 0.000 2.370 290 V HA 0.455 4.575 4.120 0.000 0.000 0.257 290 V C 0.374 176.456 176.094 -0.021 0.000 1.064 290 V CA 0.067 62.355 62.300 -0.021 0.000 0.975 290 V CB -0.794 31.020 31.823 -0.016 0.000 1.067 290 V HN 0.764 nan 8.190 nan 0.000 0.485 291 R N 2.756 123.238 120.500 -0.030 0.000 2.892 291 R HA 0.697 5.038 4.340 0.000 0.000 0.265 291 R C 0.081 176.368 176.300 -0.022 0.000 1.025 291 R CA -0.583 55.497 56.100 -0.034 0.000 0.982 291 R CB 2.046 32.310 30.300 -0.060 0.000 1.185 291 R HN 0.736 nan 8.270 nan 0.000 0.484 292 S N -0.123 115.570 115.700 -0.011 0.000 2.652 292 S HA 0.043 4.513 4.470 0.000 0.000 0.270 292 S C 0.851 175.470 174.600 0.032 0.000 1.243 292 S CA -0.632 57.584 58.200 0.026 0.000 0.999 292 S CB 0.625 63.845 63.200 0.033 0.000 0.973 292 S HN 0.731 nan 8.310 nan 0.000 0.544 293 Y N 2.016 122.294 120.300 -0.037 0.000 2.081 293 Y HA -0.248 4.302 4.550 0.000 0.000 0.280 293 Y C 2.211 178.090 175.900 -0.036 0.000 1.163 293 Y CA 2.692 60.764 58.100 -0.048 0.000 1.135 293 Y CB -0.696 37.762 38.460 -0.004 0.000 0.970 293 Y HN 0.883 nan 8.280 nan 0.000 0.498 294 D N -0.517 119.856 120.400 -0.044 0.000 2.178 294 D HA -0.219 4.421 4.640 0.000 0.000 0.201 294 D C 1.557 177.769 176.300 -0.147 0.000 0.980 294 D CA 1.699 55.621 54.000 -0.130 0.000 0.842 294 D CB -0.605 40.206 40.800 0.017 0.000 0.948 294 D HN 0.609 nan 8.370 nan 0.000 0.472 295 E N 0.606 120.745 120.200 -0.101 0.000 2.077 295 E HA -0.104 4.246 4.350 0.000 0.000 0.193 295 E C 2.528 179.051 176.600 -0.128 0.000 0.989 295 E CA 0.724 57.075 56.400 -0.082 0.000 0.800 295 E CB 0.036 29.705 29.700 -0.051 0.000 0.746 295 E HN 0.144 nan 8.360 nan 0.000 0.452 296 V N 1.152 120.935 119.914 -0.218 0.000 2.255 296 V HA -0.276 3.844 4.120 0.000 0.000 0.247 296 V C 2.396 178.357 176.094 -0.222 0.000 1.051 296 V CA 1.620 63.740 62.300 -0.300 0.000 1.018 296 V CB -0.526 30.974 31.823 -0.539 0.000 0.641 296 V HN 0.134 nan 8.190 nan 0.000 0.445 297 V N 0.298 120.047 119.914 -0.275 0.000 2.287 297 V HA -0.277 3.843 4.120 0.000 0.000 0.248 297 V C 2.725 178.771 176.094 -0.080 0.000 1.053 297 V CA 2.087 64.317 62.300 -0.117 0.000 1.027 297 V CB -1.290 30.415 31.823 -0.197 0.000 0.646 297 V HN 0.575 nan 8.190 nan 0.000 0.447 298 A N 0.002 122.773 122.820 -0.082 0.000 2.024 298 A HA -0.227 4.093 4.320 0.000 0.000 0.220 298 A C 2.198 179.771 177.584 -0.019 0.000 1.164 298 A CA 2.242 54.261 52.037 -0.029 0.000 0.643 298 A CB -0.587 18.408 19.000 -0.008 0.000 0.806 298 A HN 0.599 nan 8.150 nan 0.000 0.451 299 L N -0.304 120.905 121.223 -0.024 0.000 2.072 299 L HA -0.082 4.258 4.340 0.000 0.000 0.205 299 L C 1.878 178.743 176.870 -0.007 0.000 1.079 299 L CA 2.489 57.335 54.840 0.010 0.000 0.752 299 L CB -0.596 41.486 42.059 0.037 0.000 0.906 299 L HN 0.330 nan 8.230 nan 0.000 0.436 300 N N 0.107 118.801 118.700 -0.010 0.000 2.272 300 N HA -0.175 4.565 4.740 0.000 0.000 0.185 300 N C 1.776 177.079 175.510 -0.346 0.000 1.014 300 N CA 1.391 54.416 53.050 -0.041 0.000 0.870 300 N CB -0.191 38.293 38.487 -0.005 0.000 0.975 300 N HN 0.605 nan 8.380 nan 0.000 0.433 301 A N 0.347 122.870 122.820 -0.495 0.000 1.898 301 A HA -0.121 4.199 4.320 0.000 0.000 0.216 301 A C 1.821 178.624 177.584 -1.302 0.000 1.181 301 A CA 1.212 52.778 52.037 -0.785 0.000 0.620 301 A CB -0.559 18.257 19.000 -0.307 0.000 0.819 301 A HN 0.442 nan 8.150 nan 0.000 0.442 302 E N -0.401 119.300 120.200 -0.832 0.000 1.927 302 E HA -0.229 4.121 4.350 0.000 0.000 0.221 302 E C 1.835 178.128 176.600 -0.512 0.000 0.965 302 E CA 2.127 58.180 56.400 -0.578 0.000 0.881 302 E CB -0.574 29.079 29.700 -0.079 0.000 0.810 302 E HN 0.639 nan 8.360 nan 0.000 0.569 303 V N -0.619 119.138 119.914 -0.262 0.000 3.383 303 V HA 0.045 4.165 4.120 0.000 0.000 0.272 303 V C 1.275 177.214 176.094 -0.258 0.000 1.181 303 V CA 1.304 63.464 62.300 -0.234 0.000 1.171 303 V CB -1.004 30.648 31.823 -0.286 0.000 0.800 303 V HN 0.369 nan 8.190 nan 0.000 0.515 304 G N 0.324 108.942 108.800 -0.304 0.000 3.353 304 G HA2 0.257 4.218 3.960 0.000 0.000 0.247 304 G HA3 0.257 4.218 3.960 0.000 0.000 0.247 304 G C 0.464 175.310 174.900 -0.091 0.000 1.025 304 G CA 0.403 45.398 45.100 -0.176 0.000 1.863 304 G HN 0.627 nan 8.290 nan 0.000 0.635 305 S N -0.492 115.160 115.700 -0.079 0.000 3.509 305 S HA -0.208 4.262 4.470 0.000 0.000 0.314 305 S C 0.907 175.605 174.600 0.164 0.000 0.844 305 S CA 0.024 58.247 58.200 0.038 0.000 1.361 305 S CB -0.845 62.400 63.200 0.075 0.000 1.359 305 S HN 0.413 nan 8.310 nan 0.000 0.501 306 F N 1.044 121.065 119.950 0.117 0.000 2.604 306 F HA 0.086 4.613 4.527 0.000 0.000 0.298 306 F C 1.569 177.431 175.800 0.104 0.000 1.131 306 F CA 0.639 58.718 58.000 0.132 0.000 1.457 306 F CB -0.101 38.950 39.000 0.085 0.000 1.095 306 F HN 0.533 nan 8.300 nan 0.000 0.574 307 E N 1.250 121.592 120.200 0.238 0.000 2.422 307 E HA 0.112 4.462 4.350 0.000 0.000 0.260 307 E C -0.518 176.114 176.600 0.054 0.000 1.108 307 E CA 0.043 56.507 56.400 0.107 0.000 0.943 307 E CB 0.399 30.124 29.700 0.041 0.000 0.961 307 E HN 0.357 nan 8.360 nan 0.000 0.443 308 D N 0.462 120.845 120.400 -0.029 0.000 2.687 308 D HA 0.616 5.256 4.640 0.000 0.000 0.264 308 D C 0.614 176.794 176.300 -0.200 0.000 1.091 308 D CA -0.437 53.481 54.000 -0.136 0.000 1.123 308 D CB 0.592 41.347 40.800 -0.075 0.000 1.407 308 D HN 0.564 nan 8.370 nan 0.000 0.591 309 G N -1.542 107.094 108.800 -0.273 0.000 2.267 309 G HA2 -0.297 3.663 3.960 0.000 0.000 0.257 309 G HA3 -0.297 3.663 3.960 0.000 0.000 0.257 309 G C 0.410 175.123 174.900 -0.312 0.000 0.998 309 G CA 0.555 45.509 45.100 -0.243 0.000 0.620 309 G HN 0.441 nan 8.290 nan 0.000 0.529 310 M N 0.882 120.246 119.600 -0.393 0.000 2.198 310 M HA 0.366 4.846 4.480 0.000 0.000 0.292 310 M C 0.475 176.401 176.300 -0.623 0.000 1.150 310 M CA 0.914 55.941 55.300 -0.456 0.000 1.168 310 M CB 0.430 32.762 32.600 -0.447 0.000 1.388 310 M HN 0.210 nan 8.290 nan 0.000 0.447 311 S N 1.977 117.217 115.700 -0.767 0.000 2.756 311 S HA 0.432 4.902 4.470 0.000 0.000 0.303 311 S C -0.388 173.417 174.600 -1.323 0.000 1.135 311 S CA -1.011 56.611 58.200 -0.964 0.000 1.066 311 S CB 0.896 63.574 63.200 -0.869 0.000 1.008 311 S HN 0.527 nan 8.310 nan 0.000 0.482 312 N N 1.832 119.975 118.700 -0.929 0.000 2.476 312 N HA 0.619 5.359 4.740 0.000 0.000 0.275 312 N C -1.133 173.976 175.510 -0.668 0.000 1.190 312 N CA -0.673 51.927 53.050 -0.749 0.000 0.977 312 N CB 1.465 39.616 38.487 -0.560 0.000 1.200 312 N HN 0.422 nan 8.380 nan 0.000 0.515 313 L N 0.834 121.846 121.223 -0.352 0.000 2.596 313 L HA 0.460 4.800 4.340 0.000 0.000 0.265 313 L C -2.170 174.827 176.870 0.211 0.000 0.962 313 L CA -0.544 54.268 54.840 -0.047 0.000 0.891 313 L CB 0.880 43.103 42.059 0.273 0.000 1.248 313 L HN 0.480 nan 8.230 nan 0.000 0.410 314 W N 6.165 127.512 121.300 0.079 0.000 2.632 314 W HA 0.700 5.361 4.660 0.000 0.000 0.328 314 W C -0.642 175.924 176.519 0.079 0.000 1.044 314 W CA -1.222 56.170 57.345 0.078 0.000 1.225 314 W CB 1.794 31.296 29.460 0.071 0.000 1.396 314 W HN 0.351 nan 8.180 nan 0.000 0.499 315 I N 2.438 123.194 120.570 0.309 0.000 2.478 315 I HA 0.112 4.282 4.170 0.000 0.000 0.287 315 I C -0.959 175.280 176.117 0.204 0.000 1.042 315 I CA -0.489 60.954 61.300 0.237 0.000 1.067 315 I CB 2.083 40.214 38.000 0.217 0.000 1.233 315 I HN 0.219 nan 8.210 nan 0.000 0.431 316 D N 6.320 126.846 120.400 0.211 0.000 2.391 316 D HA 0.582 5.223 4.640 0.000 0.000 0.245 316 D C -0.659 175.750 176.300 0.181 0.000 1.069 316 D CA -0.235 53.859 54.000 0.157 0.000 0.831 316 D CB 1.314 42.178 40.800 0.106 0.000 1.204 316 D HN 0.391 nan 8.370 nan 0.000 0.503 317 R N 1.901 122.458 120.500 0.095 0.000 2.869 317 R HA 0.575 4.915 4.340 0.000 0.000 0.263 317 R C -0.588 175.702 176.300 -0.017 0.000 1.066 317 R CA -0.951 55.167 56.100 0.029 0.000 0.960 317 R CB 1.688 31.989 30.300 0.002 0.000 1.221 317 R HN 0.399 nan 8.270 nan 0.000 0.474 318 E N 0.673 120.836 120.200 -0.062 0.000 2.277 318 E HA 0.370 4.720 4.350 0.000 0.000 0.266 318 E C -0.387 176.129 176.600 -0.141 0.000 0.901 318 E CA -0.789 55.546 56.400 -0.108 0.000 0.782 318 E CB 2.174 31.805 29.700 -0.116 0.000 1.228 318 E HN 0.289 nan 8.360 nan 0.000 0.424 319 I N 1.273 121.701 120.570 -0.236 0.000 2.872 319 I HA -0.059 4.111 4.170 0.000 0.000 0.291 319 I C 0.785 176.793 176.117 -0.183 0.000 1.216 319 I CA 0.660 61.773 61.300 -0.312 0.000 1.424 319 I CB 0.518 38.189 38.000 -0.548 0.000 1.351 319 I HN 0.668 nan 8.210 nan 0.000 0.592 320 A N 7.052 129.801 122.820 -0.119 0.000 2.603 320 A HA 0.558 4.878 4.320 0.000 0.000 0.277 320 A C 0.210 177.767 177.584 -0.045 0.000 1.158 320 A CA -0.174 51.820 52.037 -0.073 0.000 0.962 320 A CB 0.307 19.278 19.000 -0.048 0.000 1.189 320 A HN 0.737 nan 8.150 nan 0.000 0.552 321 M N -0.991 118.584 119.600 -0.043 0.000 2.813 321 M HA 0.395 4.875 4.480 0.000 0.000 0.270 321 M C -2.844 173.449 176.300 -0.012 0.000 1.267 321 M CA -1.875 53.420 55.300 -0.008 0.000 0.822 321 M CB 1.473 34.096 32.600 0.038 0.000 1.671 321 M HN -0.183 nan 8.290 nan 0.000 0.468 322 P HA 0.097 nan 4.420 nan 0.000 0.268 322 P C -0.257 177.071 177.300 0.047 0.000 1.208 322 P CA 0.021 63.125 63.100 0.006 0.000 0.777 322 P CB 0.412 32.117 31.700 0.008 0.000 0.875 323 N N 1.798 120.517 118.700 0.032 0.000 2.005 323 N HA -0.254 4.487 4.740 0.000 0.000 0.199 323 N C 1.745 177.352 175.510 0.161 0.000 1.054 323 N CA 2.124 55.233 53.050 0.098 0.000 0.864 323 N CB -1.337 37.178 38.487 0.046 0.000 1.063 323 N HN 0.460 nan 8.380 nan 0.000 0.428 324 A N 1.446 124.312 122.820 0.077 0.000 1.881 324 A HA -0.279 4.042 4.320 0.000 0.000 0.219 324 A C 2.307 179.923 177.584 0.052 0.000 1.215 324 A CA 2.597 54.662 52.037 0.047 0.000 0.648 324 A CB -0.890 18.119 19.000 0.015 0.000 0.832 324 A HN 0.374 nan 8.150 nan 0.000 0.455 325 R N -1.144 119.392 120.500 0.059 0.000 2.133 325 R HA -0.198 4.142 4.340 0.000 0.000 0.247 325 R C 1.803 178.153 176.300 0.084 0.000 1.151 325 R CA 2.277 58.409 56.100 0.053 0.000 0.971 325 R CB -0.809 29.523 30.300 0.052 0.000 0.866 325 R HN 0.588 nan 8.270 nan 0.000 0.447 326 F N 0.339 120.279 119.950 -0.017 0.000 2.128 326 F HA 0.072 4.599 4.527 0.000 0.000 0.295 326 F C 2.035 177.831 175.800 -0.007 0.000 1.100 326 F CA 1.342 59.336 58.000 -0.011 0.000 1.260 326 F CB -0.897 38.094 39.000 -0.015 0.000 1.009 326 F HN 0.104 nan 8.300 nan 0.000 0.476 327 A N 0.414 123.194 122.820 -0.067 0.000 1.873 327 A HA -0.300 4.020 4.320 0.000 0.000 0.218 327 A C 2.303 179.757 177.584 -0.217 0.000 1.193 327 A CA 2.112 54.032 52.037 -0.194 0.000 0.629 327 A CB -1.337 17.648 19.000 -0.025 0.000 0.826 327 A HN 0.604 nan 8.150 nan 0.000 0.447 328 E N -0.416 119.710 120.200 -0.123 0.000 2.033 328 E HA -0.222 4.128 4.350 0.000 0.000 0.199 328 E C 2.283 178.798 176.600 -0.142 0.000 1.011 328 E CA 1.311 57.646 56.400 -0.109 0.000 0.815 328 E CB -0.331 29.331 29.700 -0.063 0.000 0.755 328 E HN 0.535 nan 8.360 nan 0.000 0.451 329 A N 1.390 124.123 122.820 -0.145 0.000 1.971 329 A HA -0.244 4.076 4.320 0.000 0.000 0.222 329 A C 2.101 179.574 177.584 -0.185 0.000 1.182 329 A CA 1.784 53.738 52.037 -0.137 0.000 0.649 329 A CB -0.687 18.245 19.000 -0.114 0.000 0.818 329 A HN 0.338 nan 8.150 nan 0.000 0.458 330 I N -0.319 120.068 120.570 -0.304 0.000 2.113 330 I HA -0.265 3.905 4.170 0.000 0.000 0.238 330 I C 3.045 179.023 176.117 -0.231 0.000 1.070 330 I CA 1.491 62.626 61.300 -0.276 0.000 1.332 330 I CB -1.851 35.936 38.000 -0.355 0.000 1.044 330 I HN 0.385 nan 8.210 nan 0.000 0.402 331 A N 1.286 123.982 122.820 -0.208 0.000 1.915 331 A HA -0.248 4.072 4.320 0.000 0.000 0.220 331 A C 2.512 179.993 177.584 -0.171 0.000 1.198 331 A CA 2.581 54.511 52.037 -0.179 0.000 0.647 331 A CB -1.564 17.358 19.000 -0.130 0.000 0.825 331 A HN 0.485 nan 8.150 nan 0.000 0.456 332 G N -0.470 108.248 108.800 -0.136 0.000 2.440 332 G HA2 -0.244 3.716 3.960 0.000 0.000 0.218 332 G HA3 -0.244 3.716 3.960 0.000 0.000 0.218 332 G C 1.152 175.985 174.900 -0.112 0.000 1.154 332 G CA 0.865 45.902 45.100 -0.105 0.000 0.767 332 G HN 0.641 nan 8.290 nan 0.000 0.552 333 N N 0.962 119.588 118.700 -0.124 0.000 2.362 333 N HA 0.116 4.856 4.740 0.000 0.000 0.204 333 N C 1.808 177.204 175.510 -0.189 0.000 1.166 333 N CA -0.086 52.910 53.050 -0.091 0.000 0.831 333 N CB 0.268 38.753 38.487 -0.003 0.000 1.008 333 N HN 0.309 nan 8.380 nan 0.000 0.472 334 L N 0.998 122.009 121.223 -0.352 0.000 2.189 334 L HA -0.202 4.138 4.340 0.000 0.000 0.214 334 L C 2.085 178.828 176.870 -0.211 0.000 1.097 334 L CA 1.234 55.739 54.840 -0.558 0.000 0.764 334 L CB -0.699 41.111 42.059 -0.415 0.000 0.900 334 L HN 0.282 nan 8.230 nan 0.000 0.436 335 D N 0.791 121.137 120.400 -0.089 0.000 2.351 335 D HA -0.212 4.428 4.640 0.000 0.000 0.216 335 D C 1.230 177.573 176.300 0.072 0.000 0.968 335 D CA 0.903 54.901 54.000 -0.003 0.000 0.899 335 D CB -0.090 40.706 40.800 -0.006 0.000 0.907 335 D HN 0.441 nan 8.370 nan 0.000 0.514 336 K N -0.496 119.981 120.400 0.129 0.000 2.372 336 K HA 0.205 4.526 4.320 0.000 0.000 0.200 336 K C 0.333 177.205 176.600 0.454 0.000 1.022 336 K CA -0.206 56.225 56.287 0.241 0.000 1.125 336 K CB 0.530 33.161 32.500 0.217 0.000 0.855 336 K HN 0.167 nan 8.250 nan 0.000 0.524 337 F N 0.066 120.052 119.950 0.060 0.000 2.452 337 F HA 0.545 5.072 4.527 0.000 0.000 0.353 337 F C 0.188 176.041 175.800 0.087 0.000 1.089 337 F CA -1.374 56.673 58.000 0.079 0.000 1.080 337 F CB 1.546 40.587 39.000 0.068 0.000 1.399 337 F HN -0.330 nan 8.300 nan 0.000 0.492 338 V N 0.317 120.414 119.914 0.304 0.000 2.901 338 V HA 0.320 4.440 4.120 0.000 0.000 0.260 338 V C -1.847 174.347 176.094 0.167 0.000 1.836 338 V CA -0.567 61.860 62.300 0.213 0.000 0.909 338 V CB 1.676 33.627 31.823 0.213 0.000 1.378 338 V HN 0.756 nan 8.190 nan 0.000 0.442 339 S N 4.085 119.869 115.700 0.140 0.000 2.609 339 S HA 0.524 4.994 4.470 0.000 0.000 0.250 339 S C -0.899 173.756 174.600 0.091 0.000 1.112 339 S CA 0.142 58.400 58.200 0.096 0.000 1.102 339 S CB 0.896 64.141 63.200 0.074 0.000 1.124 339 S HN 1.080 nan 8.310 nan 0.000 0.460 340 E N 4.784 125.045 120.200 0.102 0.000 3.303 340 E HA 0.307 4.657 4.350 0.000 0.000 0.215 340 E C -2.265 174.376 176.600 0.067 0.000 1.181 340 E CA -1.829 54.630 56.400 0.100 0.000 0.998 340 E CB 0.961 30.752 29.700 0.151 0.000 1.312 340 E HN 0.367 nan 8.360 nan 0.000 0.412 341 P HA -0.219 nan 4.420 nan 0.000 0.226 341 P C 1.117 178.431 177.300 0.024 0.000 1.146 341 P CA 1.158 64.264 63.100 0.011 0.000 0.773 341 P CB 0.383 32.086 31.700 0.004 0.000 0.772 342 A N 0.821 123.666 122.820 0.041 0.000 1.855 342 A HA -0.084 4.236 4.320 0.000 0.000 0.215 342 A C 2.186 179.804 177.584 0.056 0.000 1.191 342 A CA 1.784 53.846 52.037 0.043 0.000 0.613 342 A CB -1.260 17.768 19.000 0.046 0.000 0.829 342 A HN 0.235 nan 8.150 nan 0.000 0.442 343 S N -0.406 115.347 115.700 0.089 0.000 2.710 343 S HA 0.389 4.859 4.470 0.000 0.000 0.224 343 S C 0.991 175.672 174.600 0.134 0.000 0.948 343 S CA 0.388 58.664 58.200 0.127 0.000 0.949 343 S CB -0.467 62.846 63.200 0.187 0.000 0.778 343 S HN 1.574 nan 8.310 nan 0.000 0.498 344 G N 1.228 110.064 108.800 0.061 0.000 2.352 344 G HA2 0.028 3.988 3.960 0.000 0.000 0.283 344 G HA3 0.028 3.988 3.960 0.000 0.000 0.283 344 G C 0.185 175.038 174.900 -0.080 0.000 0.946 344 G CA 0.049 45.152 45.100 0.005 0.000 1.317 344 G HN 0.849 nan 8.290 nan 0.000 0.478 345 G N -1.145 107.536 108.800 -0.197 0.000 2.782 345 G HA2 1.101 5.062 3.960 0.000 0.000 0.304 345 G HA3 1.101 5.062 3.960 0.000 0.000 0.304 345 G C -0.304 174.359 174.900 -0.395 0.000 1.315 345 G CA 0.449 45.129 45.100 -0.699 0.000 0.791 345 G HN 2.493 nan 8.290 nan 0.000 0.519 346 S N -2.566 112.871 115.700 -0.437 0.000 2.925 346 S HA 0.283 4.753 4.470 0.000 0.000 0.262 346 S C -1.685 172.927 174.600 0.020 0.000 0.725 346 S CA -0.479 57.679 58.200 -0.070 0.000 0.871 346 S CB 0.177 63.345 63.200 -0.053 0.000 1.096 346 S HN 1.617 nan 8.310 nan 0.000 0.551 347 V N 2.997 122.961 119.914 0.083 0.000 2.482 347 V HA 0.659 4.779 4.120 0.000 0.000 0.295 347 V C -0.111 175.920 176.094 -0.105 0.000 1.026 347 V CA -0.462 61.875 62.300 0.060 0.000 0.856 347 V CB 1.646 33.544 31.823 0.125 0.000 1.001 347 V HN 0.976 nan 8.190 nan 0.000 0.424 348 K N 3.608 123.915 120.400 -0.156 0.000 2.349 348 K HA 0.840 5.160 4.320 0.000 0.000 0.243 348 K C -1.562 174.824 176.600 -0.356 0.000 1.058 348 K CA -1.106 54.990 56.287 -0.319 0.000 0.871 348 K CB 2.523 34.968 32.500 -0.092 0.000 1.337 348 K HN 0.383 nan 8.250 nan 0.000 0.469 349 L N 0.535 121.572 121.223 -0.309 0.000 2.408 349 L HA 0.407 4.747 4.340 0.000 0.000 0.268 349 L C -1.569 175.346 176.870 0.076 0.000 0.986 349 L CA -0.017 54.758 54.840 -0.107 0.000 0.820 349 L CB 2.118 44.138 42.059 -0.066 0.000 1.303 349 L HN 0.580 nan 8.230 nan 0.000 0.411 350 E N 5.033 125.284 120.200 0.086 0.000 2.224 350 E HA 0.523 4.873 4.350 0.000 0.000 0.265 350 E C -1.377 175.243 176.600 0.032 0.000 0.878 350 E CA -0.463 55.983 56.400 0.076 0.000 0.759 350 E CB 2.152 31.896 29.700 0.073 0.000 1.164 350 E HN 0.514 nan 8.360 nan 0.000 0.414 351 I N 3.456 124.027 120.570 0.002 0.000 2.362 351 I HA 0.289 4.459 4.170 0.000 0.000 0.289 351 I C 0.025 176.073 176.117 -0.116 0.000 0.994 351 I CA -0.377 60.915 61.300 -0.014 0.000 1.158 351 I CB 1.195 39.231 38.000 0.059 0.000 1.315 351 I HN 0.540 nan 8.210 nan 0.000 0.451 352 E N 4.612 124.724 120.200 -0.146 0.000 2.459 352 E HA 0.840 5.190 4.350 0.000 0.000 0.275 352 E C 0.077 176.458 176.600 -0.365 0.000 0.987 352 E CA -0.897 55.368 56.400 -0.226 0.000 0.828 352 E CB 1.876 31.501 29.700 -0.126 0.000 1.428 352 E HN 0.700 nan 8.360 nan 0.000 0.457 353 G N 0.332 108.658 108.800 -0.790 0.000 2.553 353 G HA2 0.141 4.101 3.960 0.000 0.000 0.242 353 G HA3 0.141 4.101 3.960 0.000 0.000 0.242 353 G C -0.189 174.377 174.900 -0.557 0.000 1.277 353 G CA 0.628 45.035 45.100 -1.154 0.000 0.910 353 G HN 1.491 nan 8.290 nan 0.000 0.576 354 M N -2.927 116.497 119.600 -0.292 0.000 3.256 354 M HA 0.517 4.997 4.480 0.000 0.000 0.259 354 M C -3.517 172.742 176.300 -0.068 0.000 0.846 354 M CA -1.216 53.999 55.300 -0.140 0.000 0.822 354 M CB -0.304 32.244 32.600 -0.087 0.000 1.553 354 M HN 0.547 nan 8.290 nan 0.000 0.576 355 P HA 0.706 nan 4.420 nan 0.000 0.277 355 P C -1.294 176.014 177.300 0.013 0.000 1.240 355 P CA 0.197 63.199 63.100 -0.164 0.000 0.798 355 P CB 0.283 31.914 31.700 -0.114 0.000 0.979 356 F N -1.628 118.346 119.950 0.040 0.000 2.693 356 F HA 0.768 5.296 4.527 0.000 0.000 0.309 356 F C -0.154 175.674 175.800 0.046 0.000 1.129 356 F CA -1.272 56.761 58.000 0.055 0.000 0.948 356 F CB 0.539 39.602 39.000 0.106 0.000 1.315 356 F HN 0.388 nan 8.300 nan 0.000 0.447 357 G N -0.025 108.922 108.800 0.245 0.000 2.511 357 G HA2 0.355 4.315 3.960 0.000 0.000 0.316 357 G HA3 0.355 4.315 3.960 0.000 0.000 0.316 357 G C -1.234 173.561 174.900 -0.175 0.000 1.210 357 G CA -0.824 44.295 45.100 0.032 0.000 0.969 357 G HN 0.799 nan 8.290 nan 0.000 0.492 358 N N 0.667 119.141 118.700 -0.375 0.000 2.806 358 N HA 0.220 4.960 4.740 0.000 0.000 0.315 358 N C -1.217 174.182 175.510 -0.185 0.000 1.738 358 N CA -1.780 50.898 53.050 -0.621 0.000 0.993 358 N CB 1.112 39.237 38.487 -0.604 0.000 1.324 358 N HN 0.148 nan 8.380 nan 0.000 0.493 359 P HA -0.156 nan 4.420 nan 0.000 0.218 359 P C 0.349 177.661 177.300 0.020 0.000 1.146 359 P CA 1.210 64.301 63.100 -0.014 0.000 0.820 359 P CB 0.415 32.120 31.700 0.008 0.000 0.778 360 K N -0.734 119.687 120.400 0.034 0.000 2.387 360 K HA 0.122 4.442 4.320 0.000 0.000 0.198 360 K C 0.170 176.834 176.600 0.107 0.000 1.022 360 K CA -0.422 55.912 56.287 0.078 0.000 1.128 360 K CB 0.178 32.736 32.500 0.095 0.000 0.853 360 K HN -0.150 nan 8.250 nan 0.000 0.523 361 R N 1.425 121.976 120.500 0.086 0.000 3.251 361 R HA -0.122 4.218 4.340 0.000 0.000 0.249 361 R C -0.084 176.381 176.300 0.274 0.000 0.949 361 R CA 1.161 57.353 56.100 0.154 0.000 0.645 361 R CB -2.972 27.419 30.300 0.153 0.000 1.065 361 R HN 0.501 nan 8.270 nan 0.000 0.452 362 T N -2.625 112.039 114.554 0.183 0.000 2.874 362 T HA 0.477 4.828 4.350 0.000 0.000 0.281 362 T C -0.781 173.965 174.700 0.076 0.000 0.994 362 T CA -1.444 60.694 62.100 0.063 0.000 1.015 362 T CB 2.152 71.026 68.868 0.010 0.000 1.028 362 T HN -0.016 nan 8.240 nan 0.000 0.523 363 P HA 0.121 nan 4.420 nan 0.000 0.229 363 P C 0.507 177.903 177.300 0.160 0.000 1.160 363 P CA 0.178 63.234 63.100 -0.074 0.000 0.777 363 P CB -0.280 31.060 31.700 -0.601 0.000 0.814 364 A N 1.576 124.449 122.820 0.087 0.000 2.522 364 A HA 0.085 4.405 4.320 0.000 0.000 0.256 364 A C 0.578 178.231 177.584 0.114 0.000 1.086 364 A CA -0.249 51.838 52.037 0.083 0.000 0.763 364 A CB -0.627 18.353 19.000 -0.034 0.000 1.024 364 A HN 0.140 nan 8.150 nan 0.000 0.502 365 R N 2.248 122.778 120.500 0.049 0.000 2.590 365 R HA 0.220 4.560 4.340 0.000 0.000 0.274 365 R C -0.866 175.477 176.300 0.072 0.000 1.061 365 R CA 0.073 56.232 56.100 0.098 0.000 1.081 365 R CB 0.162 30.457 30.300 -0.008 0.000 0.984 365 R HN 0.855 nan 8.270 nan 0.000 0.448 366 H N 2.166 121.268 119.070 0.055 0.000 2.499 366 H HA 0.335 4.892 4.556 0.000 0.000 0.340 366 H C -0.155 174.980 175.328 -0.321 0.000 1.148 366 H CA -0.622 55.450 56.048 0.040 0.000 1.215 366 H CB 1.158 31.010 29.762 0.150 0.000 1.529 366 H HN 0.476 nan 8.280 nan 0.000 0.510 367 R N 1.077 121.176 120.500 -0.669 0.000 2.679 367 R HA -0.022 4.318 4.340 0.000 0.000 0.268 367 R C -0.041 175.971 176.300 -0.480 0.000 1.044 367 R CA 0.241 56.008 56.100 -0.555 0.000 1.105 367 R CB 0.437 30.408 30.300 -0.550 0.000 0.989 367 R HN 0.739 nan 8.270 nan 0.000 0.447 368 D N -0.176 120.061 120.400 -0.272 0.000 2.449 368 D HA 0.230 4.870 4.640 0.000 0.000 0.210 368 D C -0.337 175.855 176.300 -0.180 0.000 1.094 368 D CA 0.406 54.286 54.000 -0.199 0.000 0.846 368 D CB 0.965 41.687 40.800 -0.130 0.000 1.003 368 D HN 0.579 nan 8.370 nan 0.000 0.504 369 A N -0.105 122.598 122.820 -0.195 0.000 2.597 369 A HA 0.428 4.748 4.320 0.000 0.000 0.292 369 A C -0.516 176.952 177.584 -0.194 0.000 1.057 369 A CA -0.719 51.210 52.037 -0.179 0.000 0.674 369 A CB 0.566 19.468 19.000 -0.163 0.000 1.278 369 A HN -0.048 nan 8.150 nan 0.000 0.416 370 M N 0.856 120.332 119.600 -0.207 0.000 2.216 370 M HA 0.183 4.663 4.480 0.000 0.000 0.317 370 M C 1.022 177.205 176.300 -0.196 0.000 1.015 370 M CA 1.422 56.589 55.300 -0.221 0.000 1.045 370 M CB -0.032 32.420 32.600 -0.246 0.000 1.538 370 M HN 0.925 nan 8.290 nan 0.000 0.440 371 G N 0.935 109.641 108.800 -0.156 0.000 2.461 371 G HA2 0.624 4.585 3.960 0.000 0.000 0.329 371 G HA3 0.624 4.585 3.960 0.000 0.000 0.329 371 G C -1.306 173.547 174.900 -0.078 0.000 1.170 371 G CA -0.625 44.416 45.100 -0.098 0.000 0.935 371 G HN 0.568 nan 8.290 nan 0.000 0.492 372 V N 1.368 121.269 119.914 -0.022 0.000 2.443 372 V HA 0.346 4.466 4.120 0.000 0.000 0.293 372 V C -0.704 175.431 176.094 0.069 0.000 1.021 372 V CA -0.622 61.709 62.300 0.050 0.000 0.848 372 V CB 1.300 33.196 31.823 0.120 0.000 0.998 372 V HN 0.547 nan 8.190 nan 0.000 0.424 373 L N 4.135 125.393 121.223 0.058 0.000 2.307 373 L HA 0.819 5.159 4.340 0.000 0.000 0.282 373 L C 0.478 177.392 176.870 0.073 0.000 1.051 373 L CA 0.004 54.875 54.840 0.052 0.000 0.804 373 L CB 1.693 43.741 42.059 -0.018 0.000 1.197 373 L HN 0.771 nan 8.230 nan 0.000 0.431 374 A N 5.141 128.024 122.820 0.106 0.000 2.258 374 A HA 0.727 5.047 4.320 0.000 0.000 0.316 374 A C -0.972 176.696 177.584 0.140 0.000 1.279 374 A CA -0.373 51.724 52.037 0.100 0.000 0.876 374 A CB 0.096 19.173 19.000 0.129 0.000 1.170 374 A HN 0.508 nan 8.150 nan 0.000 0.520 375 L N 1.367 122.649 121.223 0.097 0.000 2.313 375 L HA 0.893 5.233 4.340 0.000 0.000 0.268 375 L C 0.327 177.304 176.870 0.178 0.000 1.010 375 L CA -0.067 54.883 54.840 0.183 0.000 0.814 375 L CB 1.987 44.127 42.059 0.135 0.000 1.304 375 L HN 0.836 nan 8.230 nan 0.000 0.441 376 A N 1.228 124.195 122.820 0.245 0.000 2.509 376 A HA 0.565 4.885 4.320 0.000 0.000 0.282 376 A C -1.076 176.599 177.584 0.151 0.000 1.054 376 A CA -0.456 51.744 52.037 0.272 0.000 0.820 376 A CB 0.920 20.199 19.000 0.465 0.000 1.333 376 A HN 0.644 nan 8.150 nan 0.000 0.409 377 E N 2.711 122.940 120.200 0.048 0.000 2.186 377 E HA 0.576 4.926 4.350 0.000 0.000 0.255 377 E C -0.757 175.735 176.600 -0.180 0.000 0.881 377 E CA -0.489 55.823 56.400 -0.146 0.000 0.752 377 E CB 0.912 30.572 29.700 -0.067 0.000 1.176 377 E HN 0.724 nan 8.360 nan 0.000 0.421 378 W N 2.471 123.629 121.300 -0.237 0.000 3.505 378 W HA 0.662 5.322 4.660 0.000 0.000 0.338 378 W C -1.241 175.163 176.519 -0.192 0.000 1.159 378 W CA -1.180 55.966 57.345 -0.331 0.000 0.981 378 W CB 0.622 29.901 29.460 -0.303 0.000 1.575 378 W HN 0.204 nan 8.180 nan 0.000 0.608 379 S N 0.067 115.978 115.700 0.352 0.000 2.552 379 S HA 0.421 4.891 4.470 0.000 0.000 0.314 379 S C 0.837 175.676 174.600 0.398 0.000 1.099 379 S CA -0.009 58.316 58.200 0.208 0.000 1.070 379 S CB 0.920 64.170 63.200 0.084 0.000 0.998 379 S HN 1.036 nan 8.310 nan 0.000 0.474 380 G N 3.237 112.194 108.800 0.262 0.000 2.450 380 G HA2 -0.034 3.926 3.960 0.000 0.000 0.220 380 G HA3 -0.034 3.926 3.960 0.000 0.000 0.220 380 G C 0.760 175.735 174.900 0.124 0.000 1.130 380 G CA 0.653 45.891 45.100 0.230 0.000 0.760 380 G HN 1.022 nan 8.290 nan 0.000 0.557 381 A N 0.129 123.001 122.820 0.086 0.000 3.091 381 A HA 0.758 5.079 4.320 0.000 0.000 0.264 381 A C 0.467 178.091 177.584 0.067 0.000 1.673 381 A CA 0.565 52.634 52.037 0.054 0.000 1.362 381 A CB -0.743 18.274 19.000 0.028 0.000 1.137 381 A HN 1.009 nan 8.150 nan 0.000 0.617 382 A N 1.707 124.571 122.820 0.075 0.000 2.594 382 A HA 0.864 5.184 4.320 0.000 0.000 0.291 382 A C -3.073 174.528 177.584 0.028 0.000 1.105 382 A CA -1.388 50.693 52.037 0.074 0.000 0.694 382 A CB 1.036 20.126 19.000 0.151 0.000 1.291 382 A HN 0.354 nan 8.150 nan 0.000 0.410 383 P HA 0.344 nan 4.420 nan 0.000 0.287 383 P C 0.715 177.974 177.300 -0.068 0.000 1.294 383 P CA 1.001 64.088 63.100 -0.023 0.000 0.776 383 P CB 0.793 32.484 31.700 -0.015 0.000 0.889 384 G N 3.980 112.728 108.800 -0.087 0.000 2.441 384 G HA2 -0.341 3.619 3.960 0.000 0.000 0.298 384 G HA3 -0.341 3.619 3.960 0.000 0.000 0.298 384 G C 1.018 175.786 174.900 -0.219 0.000 0.949 384 G CA 0.662 45.679 45.100 -0.138 0.000 1.072 384 G HN 0.650 nan 8.290 nan 0.000 0.512 385 S N -0.088 115.499 115.700 -0.188 0.000 2.442 385 S HA -0.127 4.343 4.470 0.000 0.000 0.236 385 S C 1.891 176.218 174.600 -0.455 0.000 1.007 385 S CA 1.251 59.320 58.200 -0.219 0.000 0.965 385 S CB -0.030 63.151 63.200 -0.031 0.000 0.773 385 S HN 0.840 nan 8.310 nan 0.000 0.504 386 E N 3.281 123.224 120.200 -0.428 0.000 2.533 386 E HA -0.214 4.136 4.350 0.000 0.000 0.203 386 E C 1.486 177.842 176.600 -0.407 0.000 1.101 386 E CA 1.005 57.117 56.400 -0.480 0.000 0.894 386 E CB -0.449 29.068 29.700 -0.304 0.000 0.843 386 E HN 0.908 nan 8.360 nan 0.000 0.552 387 K N 0.333 120.451 120.400 -0.471 0.000 2.001 387 K HA -0.200 4.121 4.320 0.000 0.000 0.208 387 K C 1.600 178.002 176.600 -0.329 0.000 1.048 387 K CA 1.239 57.273 56.287 -0.420 0.000 0.932 387 K CB -0.766 31.404 32.500 -0.550 0.000 0.715 387 K HN 0.006 nan 8.250 nan 0.000 0.437 388 Y N 2.373 122.567 120.300 -0.177 0.000 1.993 388 Y HA -0.185 4.365 4.550 0.000 0.000 0.267 388 Y C -0.441 175.429 175.900 -0.050 0.000 1.155 388 Y CA 1.564 59.623 58.100 -0.068 0.000 1.105 388 Y CB -2.226 36.252 38.460 0.030 0.000 0.960 388 Y HN 0.178 nan 8.280 nan 0.000 0.486 389 P HA -0.212 nan 4.420 nan 0.000 0.217 389 P C 1.231 178.558 177.300 0.044 0.000 1.158 389 P CA 2.029 65.168 63.100 0.063 0.000 0.887 389 P CB 0.042 31.649 31.700 -0.155 0.000 0.792 390 E N -0.328 119.848 120.200 -0.041 0.000 2.049 390 E HA -0.179 4.171 4.350 0.000 0.000 0.198 390 E C 2.174 178.791 176.600 0.027 0.000 1.007 390 E CA 0.806 57.194 56.400 -0.019 0.000 0.809 390 E CB -1.244 28.417 29.700 -0.064 0.000 0.749 390 E HN 0.159 nan 8.360 nan 0.000 0.450 391 L N 0.861 122.106 121.223 0.036 0.000 2.013 391 L HA -0.204 4.136 4.340 0.000 0.000 0.212 391 L C 2.247 179.180 176.870 0.104 0.000 1.073 391 L CA 2.156 57.041 54.840 0.076 0.000 0.753 391 L CB -1.042 41.080 42.059 0.104 0.000 0.890 391 L HN 0.099 nan 8.230 nan 0.000 0.432 392 A N -0.532 122.362 122.820 0.123 0.000 1.849 392 A HA -0.286 4.034 4.320 0.000 0.000 0.217 392 A C 2.379 180.033 177.584 0.116 0.000 1.202 392 A CA 2.187 54.301 52.037 0.127 0.000 0.629 392 A CB -0.715 18.390 19.000 0.176 0.000 0.834 392 A HN 0.472 nan 8.150 nan 0.000 0.447 393 R N -0.532 120.035 120.500 0.111 0.000 2.170 393 R HA -0.181 4.159 4.340 0.000 0.000 0.242 393 R C 2.170 178.522 176.300 0.087 0.000 1.145 393 R CA 1.574 57.734 56.100 0.100 0.000 0.984 393 R CB -0.331 30.019 30.300 0.084 0.000 0.869 393 R HN 0.732 nan 8.270 nan 0.000 0.455 394 E N 0.414 120.661 120.200 0.079 0.000 2.028 394 E HA -0.199 4.151 4.350 0.000 0.000 0.191 394 E C 1.932 178.585 176.600 0.089 0.000 0.988 394 E CA 0.981 57.424 56.400 0.073 0.000 0.799 394 E CB -0.092 29.648 29.700 0.066 0.000 0.755 394 E HN 0.080 nan 8.360 nan 0.000 0.447 395 L N 1.880 123.171 121.223 0.113 0.000 2.013 395 L HA -0.243 4.097 4.340 0.000 0.000 0.212 395 L C 1.901 178.843 176.870 0.119 0.000 1.073 395 L CA 2.247 57.171 54.840 0.140 0.000 0.753 395 L CB -0.721 41.436 42.059 0.163 0.000 0.890 395 L HN 0.085 nan 8.230 nan 0.000 0.432 396 D N -0.455 120.012 120.400 0.111 0.000 2.108 396 D HA -0.234 4.406 4.640 0.000 0.000 0.190 396 D C 2.100 178.454 176.300 0.090 0.000 0.995 396 D CA 1.946 56.012 54.000 0.109 0.000 0.834 396 D CB -0.290 40.583 40.800 0.121 0.000 0.967 396 D HN 0.455 nan 8.370 nan 0.000 0.446 397 A N 0.357 123.225 122.820 0.080 0.000 1.978 397 A HA -0.024 4.296 4.320 0.000 0.000 0.220 397 A C 2.344 179.959 177.584 0.052 0.000 1.170 397 A CA 2.566 54.640 52.037 0.061 0.000 0.636 397 A CB -1.043 17.991 19.000 0.055 0.000 0.810 397 A HN 0.376 nan 8.150 nan 0.000 0.448 398 A N -0.043 122.813 122.820 0.060 0.000 1.835 398 A HA -0.058 4.262 4.320 0.000 0.000 0.215 398 A C 2.132 179.744 177.584 0.047 0.000 1.199 398 A CA 1.509 53.575 52.037 0.050 0.000 0.615 398 A CB -0.799 18.235 19.000 0.057 0.000 0.838 398 A HN 0.470 nan 8.150 nan 0.000 0.444 399 L N -0.933 120.329 121.223 0.064 0.000 2.081 399 L HA -0.221 4.119 4.340 0.000 0.000 0.212 399 L C 2.582 179.493 176.870 0.069 0.000 1.080 399 L CA 1.311 56.196 54.840 0.074 0.000 0.754 399 L CB -0.605 41.524 42.059 0.117 0.000 0.893 399 L HN 0.499 nan 8.230 nan 0.000 0.433 400 L N 0.829 122.085 121.223 0.054 0.000 2.005 400 L HA -0.182 4.158 4.340 0.000 0.000 0.207 400 L C 2.786 179.669 176.870 0.021 0.000 1.072 400 L CA 1.893 56.751 54.840 0.029 0.000 0.744 400 L CB -0.578 41.490 42.059 0.015 0.000 0.895 400 L HN 0.257 nan 8.230 nan 0.000 0.433 401 R N 0.255 120.769 120.500 0.023 0.000 2.193 401 R HA 0.011 4.351 4.340 0.000 0.000 0.229 401 R C 1.771 178.080 176.300 0.016 0.000 1.110 401 R CA 1.409 57.519 56.100 0.016 0.000 0.988 401 R CB -1.159 29.151 30.300 0.017 0.000 0.871 401 R HN 0.332 nan 8.270 nan 0.000 0.458 402 A N 0.266 123.099 122.820 0.022 0.000 2.208 402 A HA 0.331 4.651 4.320 0.000 0.000 0.209 402 A C 1.769 179.369 177.584 0.026 0.000 1.161 402 A CA 0.422 52.471 52.037 0.020 0.000 0.782 402 A CB -0.538 18.472 19.000 0.017 0.000 0.816 402 A HN 0.668 nan 8.150 nan 0.000 0.477 403 G N -1.241 107.576 108.800 0.028 0.000 2.148 403 G HA2 -0.314 3.646 3.960 0.000 0.000 0.254 403 G HA3 -0.314 3.646 3.960 0.000 0.000 0.254 403 G C 1.113 176.042 174.900 0.048 0.000 0.981 403 G CA 1.135 46.251 45.100 0.026 0.000 0.670 403 G HN 1.385 nan 8.290 nan 0.000 0.528 404 V N -1.623 118.345 119.914 0.090 0.000 2.379 404 V HA 0.268 4.388 4.120 0.000 0.000 0.243 404 V C 1.689 177.871 176.094 0.146 0.000 1.035 404 V CA 1.945 64.351 62.300 0.176 0.000 1.035 404 V CB -1.042 30.970 31.823 0.315 0.000 0.673 404 V HN 1.099 nan 8.190 nan 0.000 0.457 405 T N 0.922 115.550 114.554 0.123 0.000 2.899 405 T HA 0.497 4.847 4.350 0.000 0.000 0.284 405 T C 0.287 174.979 174.700 -0.012 0.000 1.004 405 T CA 0.304 62.438 62.100 0.056 0.000 1.043 405 T CB 1.070 69.986 68.868 0.080 0.000 1.013 405 T HN 0.733 nan 8.240 nan 0.000 0.518 406 T N -0.343 114.176 114.554 -0.058 0.000 2.899 406 T HA 0.273 4.623 4.350 0.000 0.000 0.295 406 T C 1.653 176.267 174.700 -0.143 0.000 1.033 406 T CA -0.304 61.741 62.100 -0.092 0.000 1.084 406 T CB 0.853 69.656 68.868 -0.107 0.000 0.979 406 T HN 0.793 nan 8.240 nan 0.000 0.532 407 S N 1.537 117.150 115.700 -0.146 0.000 2.382 407 S HA 0.114 4.584 4.470 0.000 0.000 0.228 407 S C 1.304 175.685 174.600 -0.365 0.000 1.027 407 S CA 0.192 58.275 58.200 -0.195 0.000 0.991 407 S CB -0.923 62.200 63.200 -0.127 0.000 0.823 407 S HN 1.149 nan 8.310 nan 0.000 0.469 408 G N 0.210 108.815 108.800 -0.325 0.000 2.528 408 G HA2 0.551 4.511 3.960 0.000 0.000 0.289 408 G HA3 0.551 4.511 3.960 0.000 0.000 0.289 408 G C -0.605 173.974 174.900 -0.534 0.000 1.192 408 G CA -0.955 43.891 45.100 -0.424 0.000 0.921 408 G HN 0.241 nan 8.290 nan 0.000 0.512 409 F N -0.790 119.145 119.950 -0.025 0.000 2.380 409 F HA 0.543 5.070 4.527 0.000 0.000 0.319 409 F C 1.438 177.208 175.800 -0.051 0.000 1.113 409 F CA 0.275 58.256 58.000 -0.031 0.000 1.056 409 F CB 1.270 40.249 39.000 -0.036 0.000 1.289 409 F HN 0.561 nan 8.300 nan 0.000 0.515 410 G N 0.435 109.330 108.800 0.159 0.000 2.568 410 G HA2 0.329 4.290 3.960 0.000 0.000 0.212 410 G HA3 0.329 4.290 3.960 0.000 0.000 0.212 410 G C -0.344 174.565 174.900 0.015 0.000 1.821 410 G CA -0.273 44.856 45.100 0.048 0.000 0.904 410 G HN 0.362 nan 8.290 nan 0.000 0.566 411 L N 0.929 122.154 121.223 0.002 0.000 2.346 411 L HA 0.409 4.749 4.340 0.000 0.000 0.274 411 L C 1.232 178.039 176.870 -0.106 0.000 1.007 411 L CA -0.688 54.120 54.840 -0.053 0.000 0.818 411 L CB 2.428 44.477 42.059 -0.016 0.000 1.284 411 L HN 0.209 nan 8.230 nan 0.000 0.424 412 L N 1.264 122.339 121.223 -0.246 0.000 2.131 412 L HA -0.153 4.187 4.340 0.000 0.000 0.210 412 L C 1.568 178.300 176.870 -0.230 0.000 1.092 412 L CA 1.127 55.685 54.840 -0.471 0.000 0.759 412 L CB -0.379 41.048 42.059 -1.053 0.000 0.903 412 L HN 0.738 nan 8.230 nan 0.000 0.435 413 N N 0.146 118.849 118.700 0.006 0.000 2.520 413 N HA -0.127 4.613 4.740 0.000 0.000 0.185 413 N C 1.209 176.827 175.510 0.180 0.000 1.068 413 N CA 0.663 53.824 53.050 0.185 0.000 0.911 413 N CB -0.144 38.410 38.487 0.113 0.000 0.961 413 N HN 0.232 nan 8.380 nan 0.000 0.446 414 N N -0.405 118.354 118.700 0.098 0.000 2.236 414 N HA 0.116 4.856 4.740 0.000 0.000 0.196 414 N C -0.856 174.801 175.510 0.245 0.000 1.114 414 N CA 0.097 53.208 53.050 0.101 0.000 0.859 414 N CB 0.283 38.776 38.487 0.010 0.000 0.982 414 N HN 0.148 nan 8.380 nan 0.000 0.493 415 N N -0.704 118.119 118.700 0.204 0.000 2.362 415 N HA 0.109 4.849 4.740 0.000 0.000 0.298 415 N C 0.353 175.969 175.510 0.177 0.000 1.048 415 N CA 0.016 53.169 53.050 0.171 0.000 0.858 415 N CB 1.928 40.396 38.487 -0.032 0.000 1.218 415 N HN 0.041 nan 8.380 nan 0.000 0.488 416 S N 0.395 116.178 115.700 0.138 0.000 2.517 416 S HA 0.113 4.583 4.470 0.000 0.000 0.214 416 S C 0.445 175.041 174.600 -0.006 0.000 0.991 416 S CA 0.250 58.443 58.200 -0.011 0.000 0.906 416 S CB 0.160 63.259 63.200 -0.169 0.000 0.789 416 S HN 0.457 nan 8.310 nan 0.000 0.513 417 E N 2.065 122.270 120.200 0.008 0.000 2.989 417 E HA 0.348 4.698 4.350 0.000 0.000 0.224 417 E C -1.166 175.409 176.600 -0.042 0.000 1.175 417 E CA -0.264 56.137 56.400 0.001 0.000 1.300 417 E CB 0.984 30.692 29.700 0.013 0.000 1.422 417 E HN 0.327 nan 8.360 nan 0.000 0.439 418 V N 1.599 121.515 119.914 0.003 0.000 2.439 418 V HA 0.232 4.352 4.120 0.000 0.000 0.271 418 V C 0.713 176.832 176.094 0.041 0.000 1.040 418 V CA -0.378 61.918 62.300 -0.006 0.000 1.002 418 V CB 0.339 32.243 31.823 0.135 0.000 1.000 418 V HN 0.480 nan 8.190 nan 0.000 0.477 419 T N 1.825 116.357 114.554 -0.036 0.000 2.918 419 T HA 0.684 5.034 4.350 0.000 0.000 0.286 419 T C 1.139 175.853 174.700 0.023 0.000 1.026 419 T CA -0.103 62.002 62.100 0.008 0.000 1.031 419 T CB 2.055 70.914 68.868 -0.014 0.000 1.046 419 T HN 0.715 nan 8.240 nan 0.000 0.479 420 A N 0.807 123.659 122.820 0.053 0.000 1.948 420 A HA -0.110 4.210 4.320 0.000 0.000 0.220 420 A C 2.166 179.777 177.584 0.045 0.000 1.177 420 A CA 2.062 54.141 52.037 0.071 0.000 0.636 420 A CB -1.158 17.884 19.000 0.070 0.000 0.815 420 A HN 1.030 nan 8.150 nan 0.000 0.449 421 E N -0.963 119.254 120.200 0.027 0.000 2.160 421 E HA -0.225 4.125 4.350 0.000 0.000 0.195 421 E C 1.943 178.564 176.600 0.035 0.000 0.991 421 E CA 1.373 57.789 56.400 0.026 0.000 0.810 421 E CB -0.162 29.564 29.700 0.043 0.000 0.742 421 E HN 0.746 nan 8.360 nan 0.000 0.466 422 M N -0.162 119.432 119.600 -0.011 0.000 2.073 422 M HA -0.151 4.329 4.480 0.000 0.000 0.259 422 M C 2.173 178.471 176.300 -0.003 0.000 1.079 422 M CA 1.196 56.456 55.300 -0.067 0.000 1.131 422 M CB -0.128 32.272 32.600 -0.334 0.000 1.316 422 M HN 0.030 nan 8.290 nan 0.000 0.415 423 V N 1.649 121.570 119.914 0.013 0.000 2.233 423 V HA -0.423 3.697 4.120 0.000 0.000 0.256 423 V C 2.687 178.916 176.094 0.225 0.000 1.069 423 V CA 2.488 64.871 62.300 0.139 0.000 1.054 423 V CB -1.845 30.156 31.823 0.298 0.000 0.664 423 V HN 0.743 nan 8.190 nan 0.000 0.453 424 A N -0.425 122.470 122.820 0.125 0.000 1.873 424 A HA -0.398 3.922 4.320 0.000 0.000 0.219 424 A C 2.333 179.955 177.584 0.063 0.000 1.269 424 A CA 2.679 54.685 52.037 -0.051 0.000 0.671 424 A CB -0.903 17.968 19.000 -0.216 0.000 0.842 424 A HN 0.676 nan 8.150 nan 0.000 0.460 425 E N -0.190 120.049 120.200 0.063 0.000 2.209 425 E HA -0.140 4.211 4.350 0.000 0.000 0.196 425 E C 1.939 178.598 176.600 0.098 0.000 0.993 425 E CA 1.705 58.157 56.400 0.086 0.000 0.819 425 E CB -0.200 29.571 29.700 0.119 0.000 0.745 425 E HN 0.421 nan 8.360 nan 0.000 0.477 426 V N 0.007 119.971 119.914 0.083 0.000 2.302 426 V HA -0.209 3.912 4.120 0.000 0.000 0.243 426 V C 2.049 178.155 176.094 0.020 0.000 1.036 426 V CA 1.625 63.925 62.300 -0.001 0.000 1.020 426 V CB -0.958 30.770 31.823 -0.159 0.000 0.657 426 V HN 0.215 nan 8.190 nan 0.000 0.453 427 Y N 0.539 120.907 120.300 0.113 0.000 2.421 427 Y HA 0.108 4.658 4.550 0.000 0.000 0.292 427 Y C 1.031 177.023 175.900 0.153 0.000 1.136 427 Y CA 0.129 58.314 58.100 0.142 0.000 1.255 427 Y CB -0.471 38.109 38.460 0.201 0.000 0.991 427 Y HN 0.291 nan 8.280 nan 0.000 0.552 428 K N -2.593 117.973 120.400 0.277 0.000 6.750 428 K HA -0.175 4.145 4.320 0.000 0.000 0.600 428 K C -2.530 174.195 176.600 0.210 0.000 2.563 428 K CA 0.126 56.526 56.287 0.189 0.000 2.004 428 K CB -1.049 31.547 32.500 0.161 0.000 2.501 428 K HN -0.062 nan 8.250 nan 0.000 0.183 429 P HA -0.238 nan 4.420 nan 0.000 0.215 429 P C 0.951 178.350 177.300 0.165 0.000 1.163 429 P CA 1.508 64.680 63.100 0.119 0.000 0.894 429 P CB 0.179 31.914 31.700 0.059 0.000 0.791 430 E N -0.789 119.490 120.200 0.132 0.000 2.114 430 E HA -0.159 4.192 4.350 0.000 0.000 0.199 430 E C 1.884 178.582 176.600 0.163 0.000 1.008 430 E CA 1.083 57.555 56.400 0.119 0.000 0.810 430 E CB -1.103 28.652 29.700 0.091 0.000 0.739 430 E HN -0.025 nan 8.360 nan 0.000 0.456 431 V N -0.468 119.584 119.914 0.231 0.000 2.239 431 V HA -0.227 3.893 4.120 0.000 0.000 0.242 431 V C 1.866 178.148 176.094 0.314 0.000 1.038 431 V CA 1.888 64.382 62.300 0.323 0.000 1.002 431 V CB -0.788 31.252 31.823 0.362 0.000 0.641 431 V HN 0.331 nan 8.190 nan 0.000 0.449 432 Y N 1.578 121.965 120.300 0.145 0.000 2.062 432 Y HA -0.390 4.160 4.550 0.000 0.000 0.273 432 Y C 2.822 178.778 175.900 0.093 0.000 1.206 432 Y CA 2.403 60.551 58.100 0.080 0.000 1.125 432 Y CB -0.449 38.068 38.460 0.095 0.000 0.951 432 Y HN 0.241 nan 8.280 nan 0.000 0.501 433 S N -0.206 115.687 115.700 0.321 0.000 2.359 433 S HA -0.307 4.163 4.470 0.000 0.000 0.223 433 S C 2.022 176.695 174.600 0.122 0.000 1.039 433 S CA 1.674 59.996 58.200 0.203 0.000 1.042 433 S CB -0.516 62.774 63.200 0.150 0.000 0.915 433 S HN 0.471 nan 8.310 nan 0.000 0.439 434 R N 0.728 121.303 120.500 0.125 0.000 2.096 434 R HA -0.034 4.306 4.340 0.000 0.000 0.235 434 R C 2.185 178.604 176.300 0.200 0.000 1.127 434 R CA 1.005 57.153 56.100 0.080 0.000 0.968 434 R CB -0.327 29.937 30.300 -0.061 0.000 0.861 434 R HN 0.370 nan 8.270 nan 0.000 0.440 435 L N -0.128 121.230 121.223 0.226 0.000 1.973 435 L HA -0.121 4.219 4.340 0.000 0.000 0.208 435 L C 2.618 179.531 176.870 0.072 0.000 1.073 435 L CA 1.361 56.284 54.840 0.138 0.000 0.746 435 L CB -0.685 41.288 42.059 -0.144 0.000 0.891 435 L HN 0.290 nan 8.230 nan 0.000 0.433 436 A N -0.109 122.661 122.820 -0.084 0.000 2.093 436 A HA -0.233 4.087 4.320 0.000 0.000 0.222 436 A C 2.414 180.038 177.584 0.066 0.000 1.162 436 A CA 1.816 53.825 52.037 -0.047 0.000 0.655 436 A CB -0.644 18.318 19.000 -0.062 0.000 0.805 436 A HN 0.498 nan 8.150 nan 0.000 0.461 437 A N -0.684 122.185 122.820 0.082 0.000 1.872 437 A HA 0.056 4.376 4.320 0.000 0.000 0.214 437 A C 2.195 179.852 177.584 0.122 0.000 1.187 437 A CA 1.598 53.685 52.037 0.082 0.000 0.614 437 A CB -0.842 18.192 19.000 0.057 0.000 0.826 437 A HN 0.402 nan 8.150 nan 0.000 0.442 438 V N 0.451 120.455 119.914 0.150 0.000 2.343 438 V HA -0.251 3.869 4.120 0.000 0.000 0.247 438 V C 2.553 178.873 176.094 0.377 0.000 1.051 438 V CA 2.428 64.834 62.300 0.176 0.000 1.036 438 V CB -0.702 31.045 31.823 -0.126 0.000 0.654 438 V HN 0.615 nan 8.190 nan 0.000 0.451 439 K N 0.914 121.586 120.400 0.454 0.000 2.020 439 K HA -0.194 4.126 4.320 0.000 0.000 0.212 439 K C 2.228 178.983 176.600 0.260 0.000 1.050 439 K CA 1.730 58.264 56.287 0.412 0.000 0.929 439 K CB -0.434 32.157 32.500 0.153 0.000 0.714 439 K HN 0.322 nan 8.250 nan 0.000 0.443 440 R N 0.104 120.702 120.500 0.164 0.000 2.200 440 R HA -0.123 4.217 4.340 0.000 0.000 0.234 440 R C 2.181 178.528 176.300 0.078 0.000 1.127 440 R CA 1.484 57.644 56.100 0.100 0.000 0.989 440 R CB -0.123 30.216 30.300 0.066 0.000 0.869 440 R HN 0.441 nan 8.270 nan 0.000 0.459 441 E N -0.830 119.431 120.200 0.101 0.000 2.250 441 E HA -0.074 4.276 4.350 0.000 0.000 0.192 441 E C 0.688 177.164 176.600 -0.207 0.000 0.986 441 E CA 0.684 57.035 56.400 -0.081 0.000 0.849 441 E CB 0.362 29.969 29.700 -0.155 0.000 0.797 441 E HN 0.382 nan 8.360 nan 0.000 0.482 442 Y N -1.166 119.215 120.300 0.134 0.000 2.444 442 Y HA 0.175 4.726 4.550 0.000 0.000 0.252 442 Y C 0.328 176.341 175.900 0.187 0.000 1.091 442 Y CA -0.134 58.064 58.100 0.164 0.000 1.276 442 Y CB 1.109 39.691 38.460 0.205 0.000 1.170 442 Y HN -0.107 nan 8.280 nan 0.000 0.517 443 D N -0.049 120.539 120.400 0.313 0.000 3.118 443 D HA 0.142 4.782 4.640 0.000 0.000 0.286 443 D C -2.255 174.122 176.300 0.128 0.000 1.255 443 D CA -1.738 52.395 54.000 0.221 0.000 0.748 443 D CB 0.705 41.665 40.800 0.266 0.000 1.332 443 D HN -0.086 nan 8.370 nan 0.000 0.575 444 P HA -0.108 nan 4.420 nan 0.000 0.220 444 P C 0.786 178.106 177.300 0.034 0.000 1.148 444 P CA 0.838 63.972 63.100 0.058 0.000 0.803 444 P CB 0.557 32.281 31.700 0.040 0.000 0.782 445 E N -0.787 119.428 120.200 0.025 0.000 2.489 445 E HA -0.004 4.346 4.350 0.000 0.000 0.193 445 E C 0.441 177.032 176.600 -0.015 0.000 1.057 445 E CA -0.178 56.222 56.400 -0.000 0.000 0.866 445 E CB -1.099 28.593 29.700 -0.014 0.000 0.916 445 E HN 0.110 nan 8.360 nan 0.000 0.500 446 N N 1.515 120.215 118.700 -0.001 0.000 2.725 446 N HA -0.211 4.529 4.740 0.000 0.000 0.251 446 N C 0.485 175.958 175.510 -0.061 0.000 1.031 446 N CA 0.292 53.331 53.050 -0.018 0.000 0.720 446 N CB -0.464 38.007 38.487 -0.026 0.000 0.930 446 N HN 0.042 nan 8.380 nan 0.000 0.543 447 R N -0.667 119.764 120.500 -0.115 0.000 2.235 447 R HA 0.018 4.358 4.340 0.000 0.000 0.213 447 R C 0.091 176.173 176.300 -0.363 0.000 1.059 447 R CA 0.799 56.741 56.100 -0.264 0.000 0.997 447 R CB -0.083 29.982 30.300 -0.392 0.000 0.884 447 R HN 0.340 nan 8.270 nan 0.000 0.462 448 F N 1.733 121.648 119.950 -0.058 0.000 2.300 448 F HA 0.278 4.806 4.527 0.000 0.000 0.364 448 F C 1.379 177.085 175.800 -0.156 0.000 1.090 448 F CA -0.657 57.291 58.000 -0.086 0.000 1.200 448 F CB 0.589 39.521 39.000 -0.113 0.000 1.493 448 F HN -0.072 nan 8.300 nan 0.000 0.518 449 R N -0.548 119.922 120.500 -0.049 0.000 2.472 449 R HA 0.233 4.573 4.340 0.000 0.000 0.279 449 R C -0.748 175.318 176.300 -0.391 0.000 0.953 449 R CA -0.233 55.739 56.100 -0.212 0.000 1.088 449 R CB -0.290 29.870 30.300 -0.234 0.000 1.197 449 R HN 0.391 nan 8.270 nan 0.000 0.536 450 H N 2.057 121.079 119.070 -0.081 0.000 2.741 450 H HA 0.304 4.860 4.556 0.000 0.000 0.261 450 H C -0.788 174.261 175.328 -0.466 0.000 1.365 450 H CA -0.150 55.832 56.048 -0.110 0.000 1.266 450 H CB 0.376 30.175 29.762 0.063 0.000 1.485 450 H HN 0.529 nan 8.280 nan 0.000 0.529 451 N N -0.746 117.327 118.700 -1.046 0.000 3.439 451 N HA -0.048 4.692 4.740 0.000 0.000 0.285 451 N C -1.771 173.167 175.510 -0.953 0.000 1.386 451 N CA -0.943 51.256 53.050 -1.418 0.000 0.824 451 N CB 0.291 38.385 38.487 -0.655 0.000 1.632 451 N HN -0.046 nan 8.380 nan 0.000 0.421 452 Y N 0.573 120.587 120.300 -0.477 0.000 2.517 452 Y HA 0.274 4.824 4.550 0.000 0.000 0.341 452 Y C 0.972 176.801 175.900 -0.119 0.000 1.247 452 Y CA -1.037 56.978 58.100 -0.142 0.000 1.774 452 Y CB -1.424 37.061 38.460 0.041 0.000 1.641 452 Y HN 0.455 nan 8.280 nan 0.000 0.457 453 N N 3.204 121.883 118.700 -0.035 0.000 2.513 453 N HA 0.081 4.821 4.740 0.000 0.000 0.268 453 N C -0.946 174.549 175.510 -0.025 0.000 1.180 453 N CA -0.030 52.966 53.050 -0.090 0.000 0.948 453 N CB 0.663 39.073 38.487 -0.128 0.000 1.083 453 N HN 0.257 nan 8.380 nan 0.000 0.455 454 I N 2.827 123.305 120.570 -0.155 0.000 2.328 454 I HA 0.090 4.260 4.170 0.000 0.000 0.287 454 I C 0.125 176.146 176.117 -0.160 0.000 1.012 454 I CA -0.776 60.368 61.300 -0.259 0.000 1.195 454 I CB 0.736 38.448 38.000 -0.481 0.000 1.350 454 I HN 0.485 nan 8.210 nan 0.000 0.464 455 D N 9.958 130.352 120.400 -0.010 0.000 2.343 455 D HA 0.159 4.799 4.640 0.000 0.000 0.255 455 D C -1.401 174.917 176.300 0.029 0.000 1.187 455 D CA -1.768 52.255 54.000 0.037 0.000 0.875 455 D CB 1.351 42.220 40.800 0.114 0.000 1.136 455 D HN 0.274 nan 8.370 nan 0.000 0.469 456 P HA -0.145 nan 4.420 nan 0.000 0.234 456 P C -0.471 176.864 177.300 0.057 0.000 1.162 456 P CA 0.482 63.604 63.100 0.036 0.000 0.759 456 P CB -0.070 31.654 31.700 0.041 0.000 0.813 457 E N 0.000 120.244 120.200 0.073 0.000 2.725 457 E HA 0.000 4.350 4.350 0.000 0.000 0.291 457 E CA 0.000 56.448 56.400 0.080 0.000 0.976 457 E CB 0.000 29.759 29.700 0.098 0.000 0.812 457 E HN 0.000 nan 8.360 nan 0.000 0.440