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 2ool_1_A DATA FIRST_RESID 26 DATA SEQUENCE TECDREPIHI PGAIQPHGYL FVVSETDLRI ASVSANVEDL LRQPPASLLN DATA SEQUENCE VPIAHYLTAA SAARLTHALH GXXXXAINPI RLDVVTPDGE RAFNGILHRH DATA SEQUENCE DSIVILELEP RDESRYTNEF FRSVRVAIRR LQTAADLPTA CWIAASEVRR DATA SEQUENCE ITGFDRIKVY QFAADWSGQV IAEDRDSGIP SLLDFHFPSS DIPAQSRALY DATA SEQUENCE TINPVRIIPD IGYRPSPLVP DINPRLGGPI DLSFSVLRSV SPTHLEYMVN DATA SEQUENCE MGMHAAMSIS IVRDNRLWGM ISCHNLTPRF VSYEVRQACE LIAQVLTWQI DATA SEQUENCE GVLEEAEI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 26 T HA 0.000 nan 4.350 nan 0.000 0.228 26 T C 0.000 174.704 174.700 0.007 0.000 1.109 26 T CA 0.000 62.110 62.100 0.016 0.000 1.349 26 T CB 0.000 68.879 68.868 0.019 0.000 0.612 27 E N 0.125 120.329 120.200 0.007 0.000 2.533 27 E HA 0.023 4.373 4.350 0.000 0.000 0.201 27 E C 1.729 178.327 176.600 -0.002 0.000 1.097 27 E CA 0.270 56.671 56.400 0.002 0.000 0.887 27 E CB -0.474 29.229 29.700 0.005 0.000 0.855 27 E HN 0.669 nan 8.360 nan 0.000 0.540 28 C N 0.885 120.184 119.300 -0.002 0.000 2.398 28 C HA -0.176 4.284 4.460 0.000 0.000 0.276 28 C C 1.772 176.744 174.990 -0.031 0.000 1.222 28 C CA 1.075 60.087 59.018 -0.010 0.000 1.746 28 C CB -0.552 27.184 27.740 -0.007 0.000 2.039 28 C HN 0.534 nan 8.230 nan 0.000 0.470 29 D N -0.318 120.058 120.400 -0.039 0.000 2.355 29 D HA -0.038 4.603 4.640 0.000 0.000 0.218 29 D C 1.973 178.240 176.300 -0.054 0.000 1.004 29 D CA 0.536 54.497 54.000 -0.065 0.000 0.880 29 D CB -0.333 40.422 40.800 -0.075 0.000 0.911 29 D HN 0.613 nan 8.370 nan 0.000 0.528 30 R N 0.831 121.313 120.500 -0.031 0.000 2.280 30 R HA 0.075 4.415 4.340 0.000 0.000 0.195 30 R C 0.946 177.243 176.300 -0.005 0.000 0.935 30 R CA -0.124 55.965 56.100 -0.018 0.000 1.033 30 R CB 0.375 30.669 30.300 -0.010 0.000 0.964 30 R HN 0.170 nan 8.270 nan 0.000 0.489 31 E N 3.749 123.945 120.200 -0.007 0.000 2.417 31 E HA 0.004 4.354 4.350 0.000 0.000 0.261 31 E C -1.964 174.649 176.600 0.022 0.000 1.000 31 E CA -1.713 54.689 56.400 0.003 0.000 0.919 31 E CB 0.694 30.395 29.700 0.001 0.000 0.955 31 E HN -0.049 nan 8.360 nan 0.000 0.455 32 P HA 0.042 nan 4.420 nan 0.000 0.237 32 P C 0.737 178.053 177.300 0.026 0.000 1.788 32 P CA 0.104 63.248 63.100 0.075 0.000 1.061 32 P CB -0.603 31.096 31.700 -0.002 0.000 1.967 33 I N -0.503 120.124 120.570 0.094 0.000 2.657 33 I HA -0.221 3.949 4.170 0.000 0.000 0.261 33 I C 1.868 178.026 176.117 0.067 0.000 1.212 33 I CA 1.114 62.448 61.300 0.056 0.000 1.453 33 I CB -1.053 36.962 38.000 0.025 0.000 1.092 33 I HN 0.177 nan 8.210 nan 0.000 0.452 34 H N 2.969 122.024 119.070 -0.024 0.000 2.535 34 H HA 0.178 4.734 4.556 0.000 0.000 0.273 34 H C 1.176 176.518 175.328 0.023 0.000 0.983 34 H CA 0.518 56.559 56.048 -0.012 0.000 1.238 34 H CB -0.407 29.342 29.762 -0.021 0.000 1.412 34 H HN 0.645 nan 8.280 nan 0.000 0.562 35 I N -0.114 120.190 120.570 -0.443 0.000 2.934 35 I HA 0.325 4.495 4.170 0.000 0.000 0.312 35 I C -2.115 173.914 176.117 -0.147 0.000 1.342 35 I CA -1.969 59.161 61.300 -0.284 0.000 0.946 35 I CB 1.489 39.264 38.000 -0.375 0.000 2.034 35 I HN -0.198 nan 8.210 nan 0.000 0.604 36 P HA 0.099 nan 4.420 nan 0.000 0.236 36 P C 1.170 178.463 177.300 -0.012 0.000 1.177 36 P CA 1.076 64.161 63.100 -0.025 0.000 0.773 36 P CB 0.415 32.126 31.700 0.019 0.000 0.878 37 G N 0.002 108.793 108.800 -0.016 0.000 2.153 37 G HA2 -0.050 3.911 3.960 0.000 0.000 0.252 37 G HA3 -0.050 3.911 3.960 0.000 0.000 0.252 37 G C 0.253 175.153 174.900 0.000 0.000 0.994 37 G CA 0.086 45.179 45.100 -0.010 0.000 0.698 37 G HN 0.842 nan 8.290 nan 0.000 0.521 38 A N -1.136 121.693 122.820 0.014 0.000 2.610 38 A HA 0.910 5.230 4.320 0.000 0.000 0.291 38 A C -0.439 177.164 177.584 0.032 0.000 1.086 38 A CA -0.237 51.815 52.037 0.025 0.000 0.677 38 A CB 1.184 20.215 19.000 0.051 0.000 1.278 38 A HN 1.789 nan 8.150 nan 0.000 0.414 39 I N -2.136 118.443 120.570 0.014 0.000 3.002 39 I HA 0.636 4.807 4.170 0.000 0.000 0.310 39 I C -0.395 175.689 176.117 -0.055 0.000 1.087 39 I CA -0.959 60.322 61.300 -0.030 0.000 1.017 39 I CB 1.911 39.856 38.000 -0.091 0.000 1.226 39 I HN 0.648 nan 8.210 nan 0.000 0.443 40 Q N 3.366 123.036 119.800 -0.217 0.000 2.297 40 Q HA 0.245 4.585 4.340 0.000 0.000 0.267 40 Q C -1.840 173.990 176.000 -0.282 0.000 1.006 40 Q CA -1.513 54.046 55.803 -0.407 0.000 0.896 40 Q CB 0.812 29.282 28.738 -0.447 0.000 1.186 40 Q HN 0.482 nan 8.270 nan 0.000 0.392 41 P HA -0.115 nan 4.420 nan 0.000 0.249 41 P C 0.364 177.487 177.300 -0.296 0.000 1.241 41 P CA 0.756 63.725 63.100 -0.218 0.000 0.781 41 P CB 0.018 31.679 31.700 -0.065 0.000 1.088 42 H N -1.269 117.656 119.070 -0.242 0.000 2.559 42 H HA 0.239 4.795 4.556 0.000 0.000 0.273 42 H C 0.529 175.650 175.328 -0.345 0.000 1.000 42 H CA 0.627 56.516 56.048 -0.264 0.000 1.195 42 H CB -0.295 29.320 29.762 -0.244 0.000 1.368 42 H HN 0.046 nan 8.280 nan 0.000 0.592 43 G N -0.562 107.738 108.800 -0.834 0.000 2.798 43 G HA2 0.501 4.461 3.960 0.000 0.000 0.286 43 G HA3 0.501 4.461 3.960 0.000 0.000 0.286 43 G C -1.943 172.480 174.900 -0.796 0.000 1.389 43 G CA -0.909 43.793 45.100 -0.663 0.000 0.894 43 G HN 0.192 nan 8.290 nan 0.000 0.488 44 Y N -1.226 118.927 120.300 -0.245 0.000 2.499 44 Y HA 0.689 5.240 4.550 0.000 0.000 0.347 44 Y C -0.222 175.540 175.900 -0.231 0.000 0.987 44 Y CA -0.817 57.123 58.100 -0.267 0.000 1.044 44 Y CB 2.700 40.991 38.460 -0.283 0.000 1.245 44 Y HN 0.503 nan 8.280 nan 0.000 0.461 45 L N 3.094 124.192 121.223 -0.209 0.000 2.386 45 L HA 0.732 5.072 4.340 0.000 0.000 0.271 45 L C -1.991 174.633 176.870 -0.410 0.000 0.993 45 L CA -0.518 54.229 54.840 -0.156 0.000 0.819 45 L CB 1.276 43.277 42.059 -0.097 0.000 1.294 45 L HN 0.594 nan 8.230 nan 0.000 0.414 46 F N 3.684 123.610 119.950 -0.041 0.000 2.540 46 F HA 0.529 5.056 4.527 0.000 0.000 0.317 46 F C -0.263 175.512 175.800 -0.041 0.000 1.104 46 F CA -0.907 57.067 58.000 -0.044 0.000 0.913 46 F CB 2.141 41.108 39.000 -0.055 0.000 1.170 46 F HN 0.010 nan 8.300 nan 0.000 0.450 47 V N 4.201 124.189 119.914 0.124 0.000 2.432 47 V HA 0.604 4.724 4.120 0.000 0.000 0.275 47 V C -0.302 175.845 176.094 0.087 0.000 1.043 47 V CA -0.670 61.672 62.300 0.070 0.000 0.925 47 V CB 1.286 33.127 31.823 0.031 0.000 0.985 47 V HN 0.602 nan 8.190 nan 0.000 0.466 48 V N 2.042 121.988 119.914 0.053 0.000 2.914 48 V HA 0.841 4.961 4.120 0.000 0.000 0.314 48 V C 0.039 176.145 176.094 0.021 0.000 1.084 48 V CA -0.665 61.657 62.300 0.038 0.000 0.963 48 V CB 1.988 33.820 31.823 0.015 0.000 1.025 48 V HN 0.877 nan 8.190 nan 0.000 0.432 49 S N 1.036 116.748 115.700 0.021 0.000 2.592 49 S HA 0.353 4.823 4.470 0.000 0.000 0.271 49 S C 0.541 175.161 174.600 0.033 0.000 1.326 49 S CA 0.181 58.392 58.200 0.018 0.000 1.024 49 S CB 1.252 64.460 63.200 0.014 0.000 0.921 49 S HN 0.929 nan 8.310 nan 0.000 0.527 50 E N 0.424 120.641 120.200 0.029 0.000 2.435 50 E HA -0.028 4.322 4.350 0.000 0.000 0.195 50 E C 1.674 178.317 176.600 0.073 0.000 1.029 50 E CA 0.580 57.014 56.400 0.056 0.000 0.865 50 E CB 0.054 29.756 29.700 0.004 0.000 0.833 50 E HN 0.831 nan 8.360 nan 0.000 0.510 51 T N 0.816 115.388 114.554 0.030 0.000 2.634 51 T HA -0.121 4.230 4.350 0.000 0.000 0.243 51 T C 0.890 175.651 174.700 0.102 0.000 1.121 51 T CA 1.618 63.724 62.100 0.011 0.000 1.315 51 T CB -0.124 68.739 68.868 -0.007 0.000 0.944 51 T HN 0.155 nan 8.240 nan 0.000 0.402 52 D N 0.558 120.992 120.400 0.056 0.000 2.368 52 D HA 0.267 4.907 4.640 0.000 0.000 0.218 52 D C 0.777 177.078 176.300 0.001 0.000 1.112 52 D CA -0.167 53.855 54.000 0.035 0.000 0.834 52 D CB -0.673 40.128 40.800 0.003 0.000 0.953 52 D HN 0.558 nan 8.370 nan 0.000 0.505 53 L N -0.209 121.027 121.223 0.021 0.000 3.608 53 L HA -0.273 4.067 4.340 0.000 0.000 0.422 53 L C -0.132 176.723 176.870 -0.026 0.000 1.260 53 L CA 0.272 55.107 54.840 -0.008 0.000 0.889 53 L CB -1.210 40.823 42.059 -0.044 0.000 1.821 53 L HN 0.225 nan 8.230 nan 0.000 0.884 54 R N 0.052 120.548 120.500 -0.008 0.000 2.490 54 R HA 0.534 4.874 4.340 0.000 0.000 0.278 54 R C 0.294 176.614 176.300 0.033 0.000 1.069 54 R CA -0.720 55.381 56.100 0.002 0.000 1.080 54 R CB 1.053 31.356 30.300 0.006 0.000 1.030 54 R HN 0.155 nan 8.270 nan 0.000 0.491 55 I N 1.787 122.396 120.570 0.066 0.000 2.496 55 I HA 0.023 4.193 4.170 0.000 0.000 0.285 55 I C 0.962 177.125 176.117 0.077 0.000 1.080 55 I CA 0.470 61.835 61.300 0.108 0.000 1.404 55 I CB 1.509 39.616 38.000 0.178 0.000 1.403 55 I HN 0.785 nan 8.210 nan 0.000 0.539 56 A N 4.166 127.026 122.820 0.067 0.000 2.259 56 A HA 0.326 4.646 4.320 0.000 0.000 0.213 56 A C 0.669 178.270 177.584 0.028 0.000 1.209 56 A CA 0.208 52.269 52.037 0.040 0.000 0.910 56 A CB 0.435 19.451 19.000 0.028 0.000 0.946 56 A HN 0.611 nan 8.150 nan 0.000 0.497 57 S N -1.013 114.705 115.700 0.030 0.000 2.552 57 S HA 0.580 5.050 4.470 0.000 0.000 0.272 57 S C -1.588 172.982 174.600 -0.052 0.000 1.150 57 S CA 0.109 58.305 58.200 -0.008 0.000 0.849 57 S CB 1.388 64.580 63.200 -0.013 0.000 1.113 57 S HN 1.138 nan 8.310 nan 0.000 0.458 58 V N 1.031 120.872 119.914 -0.122 0.000 3.049 58 V HA 0.814 4.934 4.120 0.000 0.000 0.309 58 V C 0.110 176.070 176.094 -0.224 0.000 1.148 58 V CA -0.789 61.338 62.300 -0.288 0.000 0.990 58 V CB 1.237 32.839 31.823 -0.368 0.000 1.039 58 V HN 1.155 nan 8.190 nan 0.000 0.430 59 S N 1.765 117.300 115.700 -0.274 0.000 2.562 59 S HA 0.500 4.970 4.470 0.000 0.000 0.281 59 S C 1.338 175.858 174.600 -0.133 0.000 1.333 59 S CA 0.108 58.205 58.200 -0.171 0.000 1.052 59 S CB 1.326 64.425 63.200 -0.168 0.000 0.884 59 S HN 1.905 nan 8.310 nan 0.000 0.506 60 A N 3.000 125.774 122.820 -0.078 0.000 1.972 60 A HA -0.175 4.145 4.320 0.000 0.000 0.219 60 A C 2.148 179.719 177.584 -0.022 0.000 1.169 60 A CA 1.527 53.535 52.037 -0.049 0.000 0.635 60 A CB -1.042 17.941 19.000 -0.029 0.000 0.810 60 A HN 1.006 nan 8.150 nan 0.000 0.446 61 N N 0.662 119.360 118.700 -0.003 0.000 2.443 61 N HA -0.102 4.638 4.740 0.000 0.000 0.184 61 N C 1.206 176.832 175.510 0.193 0.000 1.037 61 N CA 1.511 54.602 53.050 0.068 0.000 0.896 61 N CB -1.021 37.466 38.487 -0.000 0.000 0.959 61 N HN 0.225 nan 8.380 nan 0.000 0.442 62 V N 1.142 121.117 119.914 0.102 0.000 2.688 62 V HA -0.239 3.881 4.120 0.000 0.000 0.256 62 V C 2.573 178.622 176.094 -0.074 0.000 1.084 62 V CA 2.008 64.275 62.300 -0.055 0.000 1.103 62 V CB -0.881 30.802 31.823 -0.234 0.000 0.688 62 V HN 0.463 nan 8.190 nan 0.000 0.480 63 E N 0.368 120.551 120.200 -0.029 0.000 2.118 63 E HA -0.267 4.083 4.350 0.000 0.000 0.195 63 E C 1.686 178.285 176.600 -0.001 0.000 0.992 63 E CA 1.767 58.154 56.400 -0.022 0.000 0.804 63 E CB -0.094 29.602 29.700 -0.008 0.000 0.741 63 E HN 0.666 nan 8.360 nan 0.000 0.458 64 D N 0.215 120.639 120.400 0.039 0.000 2.277 64 D HA -0.109 4.531 4.640 0.000 0.000 0.208 64 D C 1.913 178.233 176.300 0.033 0.000 0.962 64 D CA 0.362 54.396 54.000 0.056 0.000 0.865 64 D CB -0.012 40.849 40.800 0.103 0.000 0.939 64 D HN 0.231 nan 8.370 nan 0.000 0.510 65 L N 0.386 121.586 121.223 -0.037 0.000 2.007 65 L HA -0.006 4.334 4.340 0.000 0.000 0.205 65 L C 1.951 178.769 176.870 -0.087 0.000 1.073 65 L CA 1.550 56.302 54.840 -0.147 0.000 0.744 65 L CB -0.427 41.309 42.059 -0.538 0.000 0.898 65 L HN -0.078 nan 8.230 nan 0.000 0.435 66 L N -1.157 120.002 121.223 -0.106 0.000 2.554 66 L HA 0.198 4.538 4.340 0.000 0.000 0.225 66 L C 0.360 177.218 176.870 -0.021 0.000 1.104 66 L CA -0.169 54.628 54.840 -0.071 0.000 0.866 66 L CB 0.059 42.012 42.059 -0.176 0.000 1.047 66 L HN 0.210 nan 8.230 nan 0.000 0.468 67 R N 0.768 121.257 120.500 -0.019 0.000 3.532 67 R HA -0.139 4.201 4.340 0.000 0.000 0.284 67 R C -0.516 175.787 176.300 0.005 0.000 1.140 67 R CA 0.505 56.606 56.100 0.001 0.000 0.768 67 R CB -2.328 27.980 30.300 0.014 0.000 1.252 67 R HN 0.493 nan 8.270 nan 0.000 0.454 68 Q N -0.561 119.234 119.800 -0.009 0.000 2.416 68 Q HA 0.477 4.818 4.340 0.000 0.000 0.281 68 Q C -2.632 173.361 176.000 -0.011 0.000 1.067 68 Q CA -2.095 53.708 55.803 -0.000 0.000 0.809 68 Q CB 2.792 31.538 28.738 0.013 0.000 1.418 68 Q HN -0.162 nan 8.270 nan 0.000 0.411 69 P HA 0.012 nan 4.420 nan 0.000 0.267 69 P C -2.139 175.152 177.300 -0.015 0.000 1.205 69 P CA -0.891 62.206 63.100 -0.005 0.000 0.765 69 P CB 0.345 32.047 31.700 0.003 0.000 0.828 70 P HA -0.270 nan 4.420 nan 0.000 0.216 70 P C 1.320 178.607 177.300 -0.022 0.000 1.157 70 P CA 2.081 65.156 63.100 -0.041 0.000 0.880 70 P CB -0.347 31.324 31.700 -0.048 0.000 0.791 71 A N 0.063 122.877 122.820 -0.010 0.000 1.986 71 A HA -0.227 4.094 4.320 0.000 0.000 0.220 71 A C 2.279 179.873 177.584 0.016 0.000 1.171 71 A CA 2.423 54.461 52.037 0.002 0.000 0.640 71 A CB -1.661 17.341 19.000 0.004 0.000 0.811 71 A HN 0.382 nan 8.150 nan 0.000 0.451 72 S N -0.572 115.140 115.700 0.021 0.000 2.522 72 S HA 0.101 4.571 4.470 0.000 0.000 0.227 72 S C 1.420 176.061 174.600 0.068 0.000 0.986 72 S CA 0.906 59.131 58.200 0.041 0.000 0.929 72 S CB -0.464 62.761 63.200 0.041 0.000 0.769 72 S HN 0.456 nan 8.310 nan 0.000 0.529 73 L N 0.751 122.010 121.223 0.060 0.000 2.599 73 L HA 0.317 4.657 4.340 0.000 0.000 0.230 73 L C 0.295 177.228 176.870 0.104 0.000 1.141 73 L CA -0.021 54.881 54.840 0.103 0.000 0.877 73 L CB -0.343 41.746 42.059 0.050 0.000 1.009 73 L HN 0.258 nan 8.230 nan 0.000 0.447 74 L N 1.000 122.264 121.223 0.068 0.000 2.410 74 L HA 0.037 4.377 4.340 0.000 0.000 0.273 74 L C 1.007 177.915 176.870 0.063 0.000 1.144 74 L CA 0.349 55.223 54.840 0.057 0.000 0.863 74 L CB 0.108 42.188 42.059 0.035 0.000 1.140 74 L HN 0.354 nan 8.230 nan 0.000 0.463 75 N N 0.878 119.615 118.700 0.061 0.000 2.925 75 N HA -0.165 4.575 4.740 0.000 0.000 0.244 75 N C -0.347 175.199 175.510 0.059 0.000 1.000 75 N CA -0.068 53.013 53.050 0.051 0.000 0.895 75 N CB -0.202 38.308 38.487 0.038 0.000 1.119 75 N HN 0.298 nan 8.380 nan 0.000 0.569 76 V N 1.765 121.736 119.914 0.096 0.000 2.546 76 V HA 0.308 4.428 4.120 0.000 0.000 0.284 76 V C -1.890 174.223 176.094 0.032 0.000 1.050 76 V CA -0.838 61.529 62.300 0.112 0.000 0.981 76 V CB 1.270 33.238 31.823 0.241 0.000 0.990 76 V HN 0.018 nan 8.190 nan 0.000 0.474 77 P HA 0.135 nan 4.420 nan 0.000 0.264 77 P C 0.907 178.084 177.300 -0.206 0.000 1.193 77 P CA 0.197 63.143 63.100 -0.258 0.000 0.763 77 P CB 0.571 31.958 31.700 -0.521 0.000 0.810 78 I N 3.167 123.676 120.570 -0.102 0.000 2.493 78 I HA -0.249 3.921 4.170 0.000 0.000 0.254 78 I C 1.776 177.849 176.117 -0.073 0.000 1.160 78 I CA 1.231 62.510 61.300 -0.036 0.000 1.445 78 I CB -0.074 37.830 38.000 -0.160 0.000 1.086 78 I HN 0.342 nan 8.210 nan 0.000 0.433 79 A N -0.307 122.409 122.820 -0.174 0.000 2.131 79 A HA -0.266 4.055 4.320 0.000 0.000 0.220 79 A C 1.854 179.365 177.584 -0.121 0.000 1.158 79 A CA 1.557 53.505 52.037 -0.148 0.000 0.665 79 A CB -1.199 17.707 19.000 -0.156 0.000 0.795 79 A HN 0.649 nan 8.150 nan 0.000 0.460 80 H N -2.919 115.991 119.070 -0.266 0.000 2.489 80 H HA -0.120 4.437 4.556 0.000 0.000 0.293 80 H C 0.659 175.645 175.328 -0.571 0.000 1.066 80 H CA 1.389 57.154 56.048 -0.472 0.000 1.305 80 H CB -0.046 29.313 29.762 -0.672 0.000 1.386 80 H HN 0.734 nan 8.280 nan 0.000 0.551 81 Y N -0.109 120.217 120.300 0.044 0.000 2.584 81 Y HA 0.286 4.836 4.550 0.000 0.000 0.254 81 Y C 0.006 175.884 175.900 -0.037 0.000 1.177 81 Y CA -0.346 57.753 58.100 -0.003 0.000 1.216 81 Y CB 0.595 39.038 38.460 -0.028 0.000 1.172 81 Y HN -0.027 nan 8.280 nan 0.000 0.529 82 L N -0.015 121.238 121.223 0.050 0.000 2.313 82 L HA 0.518 4.858 4.340 0.000 0.000 0.268 82 L C 0.544 177.419 176.870 0.008 0.000 1.010 82 L CA -1.252 53.598 54.840 0.017 0.000 0.814 82 L CB 1.744 43.786 42.059 -0.027 0.000 1.304 82 L HN 0.044 nan 8.230 nan 0.000 0.441 83 T N -1.925 112.635 114.554 0.010 0.000 2.813 83 T HA 0.299 4.649 4.350 0.000 0.000 0.297 83 T C 1.140 175.834 174.700 -0.010 0.000 1.036 83 T CA -0.020 62.081 62.100 0.001 0.000 1.044 83 T CB 1.424 70.294 68.868 0.004 0.000 0.993 83 T HN 0.671 nan 8.240 nan 0.000 0.535 84 A N 1.766 124.579 122.820 -0.013 0.000 1.865 84 A HA 0.093 4.413 4.320 0.000 0.000 0.217 84 A C 2.730 180.302 177.584 -0.020 0.000 1.191 84 A CA 2.172 54.198 52.037 -0.018 0.000 0.623 84 A CB -1.667 17.323 19.000 -0.016 0.000 0.826 84 A HN 1.358 nan 8.150 nan 0.000 0.444 85 A N -0.816 121.993 122.820 -0.017 0.000 1.948 85 A HA -0.130 4.191 4.320 0.000 0.000 0.220 85 A C 2.452 180.026 177.584 -0.017 0.000 1.177 85 A CA 2.357 54.384 52.037 -0.018 0.000 0.636 85 A CB -0.829 18.162 19.000 -0.014 0.000 0.815 85 A HN 0.480 nan 8.150 nan 0.000 0.449 86 S N -0.610 115.082 115.700 -0.013 0.000 2.377 86 S HA 0.110 4.580 4.470 0.000 0.000 0.223 86 S C 2.365 176.946 174.600 -0.031 0.000 1.030 86 S CA 0.904 59.096 58.200 -0.012 0.000 0.970 86 S CB -0.484 62.715 63.200 -0.001 0.000 0.830 86 S HN 0.819 nan 8.310 nan 0.000 0.473 87 A N 2.071 124.867 122.820 -0.040 0.000 1.884 87 A HA -0.131 4.189 4.320 0.000 0.000 0.219 87 A C 2.375 179.922 177.584 -0.061 0.000 1.197 87 A CA 2.133 54.134 52.037 -0.060 0.000 0.637 87 A CB -1.355 17.610 19.000 -0.057 0.000 0.827 87 A HN 0.542 nan 8.150 nan 0.000 0.450 88 A N -0.884 121.910 122.820 -0.043 0.000 1.883 88 A HA -0.199 4.121 4.320 0.000 0.000 0.217 88 A C 2.264 179.838 177.584 -0.016 0.000 1.186 88 A CA 2.020 54.036 52.037 -0.036 0.000 0.624 88 A CB -0.480 18.501 19.000 -0.033 0.000 0.822 88 A HN 0.550 nan 8.150 nan 0.000 0.444 89 R N -1.167 119.326 120.500 -0.011 0.000 2.075 89 R HA -0.087 4.253 4.340 0.000 0.000 0.232 89 R C 2.067 178.378 176.300 0.018 0.000 1.126 89 R CA 1.420 57.532 56.100 0.019 0.000 0.963 89 R CB -0.401 29.905 30.300 0.009 0.000 0.858 89 R HN 0.473 nan 8.270 nan 0.000 0.435 90 L N 0.259 121.465 121.223 -0.028 0.000 1.994 90 L HA -0.160 4.180 4.340 0.000 0.000 0.208 90 L C 1.875 178.686 176.870 -0.099 0.000 1.071 90 L CA 2.131 56.936 54.840 -0.059 0.000 0.745 90 L CB -0.927 41.081 42.059 -0.084 0.000 0.892 90 L HN 0.157 nan 8.230 nan 0.000 0.431 91 T N -1.090 113.376 114.554 -0.147 0.000 2.635 91 T HA -0.286 4.064 4.350 0.000 0.000 0.267 91 T C 1.873 176.454 174.700 -0.199 0.000 1.040 91 T CA 1.750 63.667 62.100 -0.304 0.000 1.156 91 T CB -0.611 68.078 68.868 -0.299 0.000 0.863 91 T HN 0.547 nan 8.240 nan 0.000 0.430 92 H N 0.997 119.989 119.070 -0.131 0.000 2.387 92 H HA -0.086 4.470 4.556 0.000 0.000 0.299 92 H C 2.372 177.682 175.328 -0.031 0.000 1.099 92 H CA 1.555 57.568 56.048 -0.059 0.000 1.315 92 H CB -0.185 29.556 29.762 -0.035 0.000 1.380 92 H HN 0.375 nan 8.280 nan 0.000 0.513 93 A N 0.620 123.399 122.820 -0.068 0.000 1.902 93 A HA -0.116 4.204 4.320 0.000 0.000 0.217 93 A C 2.535 180.064 177.584 -0.092 0.000 1.181 93 A CA 1.248 53.232 52.037 -0.089 0.000 0.623 93 A CB -0.601 18.385 19.000 -0.022 0.000 0.818 93 A HN 0.318 nan 8.150 nan 0.000 0.443 94 L N -0.921 120.268 121.223 -0.058 0.000 1.971 94 L HA -0.060 4.280 4.340 0.000 0.000 0.208 94 L C 1.610 178.537 176.870 0.094 0.000 1.083 94 L CA 1.508 56.366 54.840 0.030 0.000 0.753 94 L CB -0.877 41.237 42.059 0.091 0.000 0.893 94 L HN 0.512 nan 8.230 nan 0.000 0.436 95 H N -0.270 118.755 119.070 -0.076 0.000 3.383 95 H HA 0.326 4.882 4.556 0.000 0.000 0.283 95 H C 0.340 175.610 175.328 -0.097 0.000 1.218 95 H CA 0.012 56.021 56.048 -0.065 0.000 1.223 95 H CB -0.657 29.085 29.762 -0.033 0.000 1.352 95 H HN 0.371 nan 8.280 nan 0.000 0.654 102 I N -1.109 119.491 120.570 0.050 0.000 2.252 102 I HA -0.001 4.169 4.170 0.000 0.000 0.245 102 I C 0.082 176.226 176.117 0.044 0.000 1.102 102 I CA 1.273 62.600 61.300 0.045 0.000 1.385 102 I CB -0.792 37.222 38.000 0.024 0.000 1.064 102 I HN 0.146 nan 8.210 nan 0.000 0.414 103 N N 3.654 122.384 118.700 0.050 0.000 2.530 103 N HA 0.313 5.053 4.740 0.000 0.000 0.273 103 N C -2.358 173.192 175.510 0.066 0.000 1.173 103 N CA -1.365 51.679 53.050 -0.011 0.000 0.967 103 N CB 0.409 38.869 38.487 -0.045 0.000 1.109 103 N HN 0.305 nan 8.380 nan 0.000 0.453 104 P HA 0.326 nan 4.420 nan 0.000 0.282 104 P C -0.528 176.760 177.300 -0.020 0.000 1.249 104 P CA -0.488 62.530 63.100 -0.136 0.000 0.806 104 P CB 0.941 32.569 31.700 -0.120 0.000 0.984 105 I N -1.087 119.471 120.570 -0.020 0.000 2.493 105 I HA 0.566 4.737 4.170 0.000 0.000 0.298 105 I C 0.263 176.396 176.117 0.028 0.000 0.998 105 I CA -1.429 59.880 61.300 0.014 0.000 1.137 105 I CB 2.149 40.158 38.000 0.016 0.000 1.310 105 I HN 0.187 nan 8.210 nan 0.000 0.445 106 R N 6.100 126.623 120.500 0.038 0.000 2.347 106 R HA 0.506 4.846 4.340 0.000 0.000 0.304 106 R C -1.619 174.712 176.300 0.052 0.000 1.072 106 R CA -0.220 55.910 56.100 0.051 0.000 0.980 106 R CB 0.500 30.822 30.300 0.037 0.000 0.986 106 R HN 0.780 nan 8.270 nan 0.000 0.448 107 L N 4.179 125.455 121.223 0.089 0.000 2.385 107 L HA 0.363 4.703 4.340 0.000 0.000 0.273 107 L C -0.939 176.020 176.870 0.148 0.000 0.990 107 L CA -0.984 53.910 54.840 0.091 0.000 0.821 107 L CB 2.379 44.480 42.059 0.071 0.000 1.279 107 L HN 0.526 nan 8.230 nan 0.000 0.412 108 D N 2.717 123.175 120.400 0.097 0.000 2.303 108 D HA 0.365 5.005 4.640 0.000 0.000 0.236 108 D C -0.479 175.887 176.300 0.109 0.000 1.068 108 D CA -0.175 53.882 54.000 0.094 0.000 0.830 108 D CB 2.686 43.508 40.800 0.036 0.000 1.109 108 D HN -0.004 nan 8.370 nan 0.000 0.496 109 V N 2.462 122.482 119.914 0.177 0.000 2.439 109 V HA 0.215 4.335 4.120 0.000 0.000 0.282 109 V C 0.410 176.573 176.094 0.115 0.000 1.039 109 V CA -0.810 61.582 62.300 0.153 0.000 0.913 109 V CB 1.845 33.802 31.823 0.223 0.000 0.983 109 V HN 0.253 nan 8.190 nan 0.000 0.460 110 V N 5.135 125.111 119.914 0.103 0.000 2.368 110 V HA 0.402 4.522 4.120 0.000 0.000 0.266 110 V C 0.620 176.776 176.094 0.104 0.000 1.045 110 V CA -0.102 62.247 62.300 0.082 0.000 0.899 110 V CB 0.990 32.849 31.823 0.058 0.000 1.006 110 V HN 1.075 nan 8.190 nan 0.000 0.470 111 T N 2.799 117.397 114.554 0.074 0.000 2.950 111 T HA 0.537 4.887 4.350 0.000 0.000 0.288 111 T C -1.935 172.794 174.700 0.049 0.000 1.035 111 T CA -2.141 59.998 62.100 0.065 0.000 1.028 111 T CB 2.221 71.116 68.868 0.045 0.000 1.109 111 T HN 0.342 nan 8.240 nan 0.000 0.514 112 P HA 0.091 nan 4.420 nan 0.000 0.223 112 P C 0.221 177.535 177.300 0.023 0.000 1.151 112 P CA 0.743 63.862 63.100 0.032 0.000 0.787 112 P CB 0.057 31.775 31.700 0.030 0.000 0.788 113 D N -0.196 120.217 120.400 0.022 0.000 2.722 113 D HA 0.357 4.997 4.640 0.000 0.000 0.239 113 D C 1.078 177.386 176.300 0.013 0.000 1.249 113 D CA 0.233 54.243 54.000 0.016 0.000 0.830 113 D CB 0.074 40.884 40.800 0.018 0.000 1.025 113 D HN 0.096 nan 8.370 nan 0.000 0.486 114 G N 1.314 110.122 108.800 0.014 0.000 2.655 114 G HA2 -0.194 3.766 3.960 0.000 0.000 0.680 114 G HA3 -0.194 3.766 3.960 0.000 0.000 0.680 114 G C -0.795 174.112 174.900 0.012 0.000 1.302 114 G CA -0.966 44.139 45.100 0.008 0.000 0.872 114 G HN 0.225 nan 8.290 nan 0.000 0.540 115 E N 0.266 120.467 120.200 0.003 0.000 2.200 115 E HA 0.504 4.854 4.350 0.000 0.000 0.283 115 E C 0.160 176.744 176.600 -0.026 0.000 1.015 115 E CA -0.714 55.689 56.400 0.004 0.000 0.819 115 E CB 0.423 30.123 29.700 0.001 0.000 1.081 115 E HN 0.429 nan 8.360 nan 0.000 0.397 116 R N 2.422 122.906 120.500 -0.027 0.000 2.445 116 R HA 0.510 4.850 4.340 0.000 0.000 0.308 116 R C -0.919 175.229 176.300 -0.253 0.000 0.961 116 R CA -0.745 55.258 56.100 -0.163 0.000 0.862 116 R CB 1.929 32.140 30.300 -0.148 0.000 1.144 116 R HN 0.526 nan 8.270 nan 0.000 0.447 117 A N 3.570 126.149 122.820 -0.403 0.000 2.305 117 A HA 0.798 5.119 4.320 0.000 0.000 0.322 117 A C -1.019 176.244 177.584 -0.536 0.000 1.187 117 A CA -0.336 51.525 52.037 -0.293 0.000 0.825 117 A CB 0.496 19.408 19.000 -0.147 0.000 1.164 117 A HN 0.567 nan 8.150 nan 0.000 0.498 118 F N -0.007 119.961 119.950 0.031 0.000 2.643 118 F HA 0.375 4.902 4.527 0.000 0.000 0.314 118 F C 0.276 176.100 175.800 0.040 0.000 1.096 118 F CA -0.626 57.403 58.000 0.048 0.000 0.953 118 F CB 2.147 41.184 39.000 0.063 0.000 1.345 118 F HN 0.612 nan 8.300 nan 0.000 0.468 119 N N -0.019 118.849 118.700 0.281 0.000 2.419 119 N HA 0.469 5.209 4.740 0.000 0.000 0.264 119 N C -0.371 175.208 175.510 0.115 0.000 1.031 119 N CA -0.382 52.761 53.050 0.156 0.000 0.951 119 N CB 1.119 39.696 38.487 0.150 0.000 1.101 119 N HN 0.796 nan 8.380 nan 0.000 0.488 120 G N 3.028 111.857 108.800 0.048 0.000 2.322 120 G HA2 0.442 4.402 3.960 0.000 0.000 0.309 120 G HA3 0.442 4.402 3.960 0.000 0.000 0.309 120 G C -0.284 174.573 174.900 -0.073 0.000 1.121 120 G CA -0.389 44.712 45.100 0.002 0.000 0.886 120 G HN 0.485 nan 8.290 nan 0.000 0.447 121 I N 3.519 124.048 120.570 -0.068 0.000 2.382 121 I HA 0.288 4.458 4.170 0.000 0.000 0.285 121 I C -0.876 175.250 176.117 0.016 0.000 1.007 121 I CA -0.865 60.365 61.300 -0.116 0.000 1.142 121 I CB 1.301 39.221 38.000 -0.133 0.000 1.289 121 I HN 0.173 nan 8.210 nan 0.000 0.453 122 L N 8.105 129.344 121.223 0.026 0.000 2.317 122 L HA 0.597 4.937 4.340 0.000 0.000 0.281 122 L C -0.197 176.765 176.870 0.152 0.000 1.024 122 L CA 0.049 54.921 54.840 0.054 0.000 0.810 122 L CB 0.837 42.906 42.059 0.016 0.000 1.240 122 L HN 0.653 nan 8.230 nan 0.000 0.427 123 H N 3.360 122.457 119.070 0.045 0.000 3.042 123 H HA 0.535 5.091 4.556 0.000 0.000 0.346 123 H C -1.364 173.999 175.328 0.058 0.000 1.294 123 H CA -1.085 54.991 56.048 0.047 0.000 1.141 123 H CB 1.464 31.265 29.762 0.066 0.000 1.872 123 H HN 0.541 nan 8.280 nan 0.000 0.541 124 R N 1.640 122.226 120.500 0.144 0.000 2.437 124 R HA 0.345 4.686 4.340 0.000 0.000 0.310 124 R C -1.467 174.973 176.300 0.233 0.000 0.955 124 R CA -0.678 55.475 56.100 0.089 0.000 0.851 124 R CB 1.200 31.532 30.300 0.054 0.000 1.161 124 R HN 0.758 nan 8.270 nan 0.000 0.446 125 H N 1.355 120.481 119.070 0.092 0.000 3.123 125 H HA 0.120 4.676 4.556 0.000 0.000 0.346 125 H C -1.251 174.135 175.328 0.097 0.000 1.138 125 H CA -0.591 55.537 56.048 0.134 0.000 1.273 125 H CB 1.034 30.986 29.762 0.317 0.000 1.926 125 H HN 0.608 nan 8.280 nan 0.000 0.524 126 D N 3.267 123.499 120.400 -0.279 0.000 2.723 126 D HA -0.183 4.458 4.640 0.000 0.000 0.236 126 D C 0.029 176.283 176.300 -0.078 0.000 1.138 126 D CA 1.684 55.563 54.000 -0.202 0.000 0.676 126 D CB -1.615 39.047 40.800 -0.230 0.000 1.069 126 D HN 0.751 nan 8.370 nan 0.000 0.430 127 S N -3.210 112.463 115.700 -0.045 0.000 3.261 127 S HA -0.283 4.187 4.470 0.000 0.000 0.287 127 S C 0.647 175.237 174.600 -0.017 0.000 1.281 127 S CA 1.280 59.465 58.200 -0.025 0.000 1.053 127 S CB -2.325 60.859 63.200 -0.026 0.000 1.251 127 S HN 0.873 nan 8.310 nan 0.000 0.659 128 I N -3.940 116.622 120.570 -0.013 0.000 3.145 128 I HA 0.925 5.095 4.170 0.000 0.000 0.313 128 I C -0.529 175.572 176.117 -0.027 0.000 1.122 128 I CA -1.636 59.656 61.300 -0.013 0.000 0.987 128 I CB 2.136 40.130 38.000 -0.010 0.000 1.236 128 I HN -0.115 nan 8.210 nan 0.000 0.453 129 V N 3.498 123.388 119.914 -0.039 0.000 2.487 129 V HA 0.516 4.636 4.120 0.000 0.000 0.298 129 V C -0.228 175.806 176.094 -0.100 0.000 1.028 129 V CA -0.365 61.891 62.300 -0.074 0.000 0.860 129 V CB 1.629 33.435 31.823 -0.029 0.000 0.991 129 V HN 0.494 nan 8.190 nan 0.000 0.427 130 I N 5.464 125.898 120.570 -0.225 0.000 2.406 130 I HA 0.441 4.611 4.170 0.000 0.000 0.290 130 I C -0.885 175.178 176.117 -0.089 0.000 0.999 130 I CA -0.682 60.511 61.300 -0.177 0.000 1.124 130 I CB 1.882 39.691 38.000 -0.317 0.000 1.289 130 I HN 0.423 nan 8.210 nan 0.000 0.441 131 L N 7.409 128.652 121.223 0.034 0.000 2.307 131 L HA 0.524 4.864 4.340 0.000 0.000 0.284 131 L C -0.712 176.239 176.870 0.135 0.000 1.023 131 L CA 0.148 55.029 54.840 0.068 0.000 0.810 131 L CB 1.300 43.382 42.059 0.037 0.000 1.231 131 L HN 0.520 nan 8.230 nan 0.000 0.423 132 E N 5.337 125.596 120.200 0.097 0.000 2.222 132 E HA 0.499 4.849 4.350 0.000 0.000 0.267 132 E C -1.385 175.246 176.600 0.052 0.000 0.884 132 E CA -0.675 55.778 56.400 0.088 0.000 0.764 132 E CB 2.292 32.043 29.700 0.085 0.000 1.169 132 E HN 0.541 nan 8.360 nan 0.000 0.413 133 L N 2.852 124.089 121.223 0.023 0.000 2.294 133 L HA 0.418 4.758 4.340 0.000 0.000 0.283 133 L C -0.015 176.879 176.870 0.041 0.000 1.015 133 L CA -0.329 54.483 54.840 -0.047 0.000 0.831 133 L CB 1.038 42.856 42.059 -0.402 0.000 1.217 133 L HN 0.467 nan 8.230 nan 0.000 0.420 134 E N 3.958 124.266 120.200 0.181 0.000 2.249 134 E HA 0.468 4.818 4.350 0.000 0.000 0.263 134 E C -2.427 174.359 176.600 0.311 0.000 0.950 134 E CA -2.067 54.456 56.400 0.206 0.000 0.827 134 E CB 1.962 31.855 29.700 0.321 0.000 1.220 134 E HN 0.276 nan 8.360 nan 0.000 0.411 135 P HA 0.039 nan 4.420 nan 0.000 0.269 135 P C -0.641 176.793 177.300 0.223 0.000 1.215 135 P CA 0.179 63.338 63.100 0.099 0.000 0.780 135 P CB 0.556 32.194 31.700 -0.104 0.000 0.898 136 R N 0.887 121.470 120.500 0.138 0.000 2.637 136 R HA 0.201 4.542 4.340 0.000 0.000 0.269 136 R C 0.060 176.448 176.300 0.147 0.000 1.089 136 R CA -0.537 55.645 56.100 0.136 0.000 1.177 136 R CB 0.103 30.434 30.300 0.053 0.000 1.091 136 R HN 0.498 nan 8.270 nan 0.000 0.540 137 D N 0.474 120.938 120.400 0.107 0.000 2.458 137 D HA -0.057 4.583 4.640 0.000 0.000 0.243 137 D C -0.002 176.298 176.300 -0.001 0.000 1.146 137 D CA 0.552 54.579 54.000 0.045 0.000 0.877 137 D CB 0.678 41.474 40.800 -0.007 0.000 1.176 137 D HN 0.394 nan 8.370 nan 0.000 0.461 138 E N 1.574 121.765 120.200 -0.015 0.000 2.558 138 E HA 0.067 4.417 4.350 0.000 0.000 0.205 138 E C -0.482 176.062 176.600 -0.093 0.000 1.006 138 E CA -0.249 56.129 56.400 -0.038 0.000 0.961 138 E CB 0.687 30.387 29.700 0.001 0.000 1.044 138 E HN 0.266 nan 8.360 nan 0.000 0.465 139 S N 0.393 116.009 115.700 -0.140 0.000 2.545 139 S HA 0.164 4.635 4.470 0.000 0.000 0.275 139 S C 0.869 175.300 174.600 -0.282 0.000 1.299 139 S CA -0.432 57.656 58.200 -0.187 0.000 1.048 139 S CB 0.542 63.618 63.200 -0.207 0.000 0.938 139 S HN 0.233 nan 8.310 nan 0.000 0.496 140 R N 2.840 123.048 120.500 -0.486 0.000 2.356 140 R HA 0.122 4.462 4.340 0.000 0.000 0.234 140 R C -0.664 175.064 176.300 -0.952 0.000 0.929 140 R CA 0.362 56.011 56.100 -0.751 0.000 1.084 140 R CB 0.047 29.785 30.300 -0.935 0.000 1.105 140 R HN 0.612 nan 8.270 nan 0.000 0.515 141 Y N -1.089 119.162 120.300 -0.082 0.000 2.720 141 Y HA 0.219 4.769 4.550 0.000 0.000 0.264 141 Y C 1.023 176.866 175.900 -0.095 0.000 0.989 141 Y CA -0.929 57.133 58.100 -0.064 0.000 1.100 141 Y CB 0.426 38.873 38.460 -0.023 0.000 1.196 141 Y HN -0.119 nan 8.280 nan 0.000 0.631 142 T N -1.055 113.428 114.554 -0.118 0.000 2.857 142 T HA -0.130 4.220 4.350 0.000 0.000 0.266 142 T C 1.876 176.332 174.700 -0.407 0.000 1.048 142 T CA 1.461 63.369 62.100 -0.320 0.000 1.139 142 T CB 0.083 68.689 68.868 -0.437 0.000 0.874 142 T HN 0.369 nan 8.240 nan 0.000 0.455 143 N N 1.457 120.033 118.700 -0.206 0.000 2.084 143 N HA -0.093 4.647 4.740 0.000 0.000 0.190 143 N C 1.913 177.448 175.510 0.041 0.000 1.030 143 N CA 1.140 54.147 53.050 -0.072 0.000 0.849 143 N CB -0.249 38.251 38.487 0.022 0.000 1.012 143 N HN 0.585 nan 8.380 nan 0.000 0.423 144 E N 0.056 120.299 120.200 0.071 0.000 2.085 144 E HA -0.191 4.159 4.350 0.000 0.000 0.194 144 E C 1.754 178.425 176.600 0.119 0.000 0.994 144 E CA 0.729 57.182 56.400 0.088 0.000 0.801 144 E CB -0.299 29.451 29.700 0.083 0.000 0.743 144 E HN 0.293 nan 8.360 nan 0.000 0.453 145 F N 1.193 121.118 119.950 -0.042 0.000 2.069 145 F HA -0.259 4.268 4.527 0.000 0.000 0.298 145 F C 1.952 177.812 175.800 0.099 0.000 1.113 145 F CA 1.444 59.431 58.000 -0.022 0.000 1.214 145 F CB -0.222 38.712 39.000 -0.110 0.000 0.978 145 F HN -0.092 nan 8.300 nan 0.000 0.474 146 F N 0.897 120.902 119.950 0.092 0.000 2.126 146 F HA -0.144 4.384 4.527 0.000 0.000 0.299 146 F C 2.719 178.465 175.800 -0.091 0.000 1.096 146 F CA 1.628 59.603 58.000 -0.041 0.000 1.255 146 F CB -1.543 37.495 39.000 0.063 0.000 0.997 146 F HN 0.018 nan 8.300 nan 0.000 0.479 147 R N 0.738 121.333 120.500 0.158 0.000 2.083 147 R HA -0.180 4.160 4.340 0.000 0.000 0.237 147 R C 2.500 178.798 176.300 -0.003 0.000 1.137 147 R CA 2.033 58.173 56.100 0.066 0.000 0.951 147 R CB -0.375 29.962 30.300 0.061 0.000 0.851 147 R HN 0.378 nan 8.270 nan 0.000 0.434 148 S N -0.209 115.468 115.700 -0.038 0.000 2.368 148 S HA -0.097 4.373 4.470 0.000 0.000 0.225 148 S C 2.099 176.620 174.600 -0.133 0.000 1.030 148 S CA 1.372 59.523 58.200 -0.082 0.000 0.999 148 S CB -0.639 62.510 63.200 -0.085 0.000 0.844 148 S HN 0.177 nan 8.310 nan 0.000 0.459 149 V N 2.756 122.539 119.914 -0.218 0.000 2.332 149 V HA -0.191 3.929 4.120 0.000 0.000 0.248 149 V C 2.965 178.984 176.094 -0.126 0.000 1.055 149 V CA 2.283 64.451 62.300 -0.220 0.000 1.038 149 V CB -0.961 30.673 31.823 -0.315 0.000 0.651 149 V HN 0.564 nan 8.190 nan 0.000 0.450 150 R N 0.322 120.770 120.500 -0.087 0.000 2.073 150 R HA -0.157 4.183 4.340 0.000 0.000 0.234 150 R C 2.396 178.668 176.300 -0.046 0.000 1.134 150 R CA 2.162 58.226 56.100 -0.060 0.000 0.952 150 R CB -0.408 29.872 30.300 -0.035 0.000 0.850 150 R HN 0.512 nan 8.270 nan 0.000 0.433 151 V N -0.706 119.185 119.914 -0.038 0.000 2.453 151 V HA -0.009 4.111 4.120 0.000 0.000 0.247 151 V C 2.221 178.297 176.094 -0.029 0.000 1.048 151 V CA 1.699 63.985 62.300 -0.024 0.000 1.049 151 V CB -0.700 31.116 31.823 -0.012 0.000 0.672 151 V HN 0.390 nan 8.190 nan 0.000 0.457 152 A N 0.846 123.636 122.820 -0.050 0.000 1.883 152 A HA -0.129 4.191 4.320 0.000 0.000 0.217 152 A C 2.231 179.788 177.584 -0.044 0.000 1.186 152 A CA 2.378 54.381 52.037 -0.057 0.000 0.624 152 A CB -0.780 18.164 19.000 -0.093 0.000 0.822 152 A HN 0.611 nan 8.150 nan 0.000 0.444 153 I N -1.085 119.453 120.570 -0.053 0.000 2.163 153 I HA -0.281 3.889 4.170 0.000 0.000 0.243 153 I C 2.768 178.873 176.117 -0.021 0.000 1.085 153 I CA 1.791 63.066 61.300 -0.043 0.000 1.347 153 I CB -0.337 37.628 38.000 -0.058 0.000 1.044 153 I HN 0.389 nan 8.210 nan 0.000 0.408 154 R N 0.993 121.480 120.500 -0.020 0.000 2.096 154 R HA -0.175 4.165 4.340 0.000 0.000 0.235 154 R C 2.428 178.734 176.300 0.010 0.000 1.127 154 R CA 1.503 57.600 56.100 -0.006 0.000 0.968 154 R CB -0.071 30.224 30.300 -0.008 0.000 0.861 154 R HN 0.292 nan 8.270 nan 0.000 0.440 155 R N -0.169 120.338 120.500 0.011 0.000 2.073 155 R HA -0.074 4.266 4.340 0.000 0.000 0.229 155 R C 2.240 178.562 176.300 0.036 0.000 1.120 155 R CA 0.827 56.944 56.100 0.028 0.000 0.967 155 R CB -0.293 30.028 30.300 0.036 0.000 0.862 155 R HN 0.121 nan 8.270 nan 0.000 0.436 156 L N 1.472 122.710 121.223 0.024 0.000 2.079 156 L HA -0.210 4.130 4.340 0.000 0.000 0.210 156 L C 2.005 178.901 176.870 0.044 0.000 1.081 156 L CA 1.797 56.654 54.840 0.030 0.000 0.752 156 L CB -0.538 41.528 42.059 0.012 0.000 0.896 156 L HN 0.224 nan 8.230 nan 0.000 0.433 157 Q N -1.569 118.259 119.800 0.048 0.000 2.369 157 Q HA -0.063 4.277 4.340 0.000 0.000 0.206 157 Q C 1.179 177.215 176.000 0.060 0.000 0.963 157 Q CA 1.460 57.306 55.803 0.072 0.000 0.894 157 Q CB -0.026 28.750 28.738 0.064 0.000 0.965 157 Q HN 0.658 nan 8.270 nan 0.000 0.475 158 T N -3.114 111.466 114.554 0.043 0.000 3.174 158 T HA 0.496 4.846 4.350 0.000 0.000 0.269 158 T C 0.429 175.149 174.700 0.034 0.000 1.017 158 T CA -0.191 61.931 62.100 0.036 0.000 0.899 158 T CB 0.428 69.314 68.868 0.030 0.000 1.077 158 T HN 0.120 nan 8.240 nan 0.000 0.552 159 A N 0.864 123.707 122.820 0.038 0.000 2.520 159 A HA 0.707 5.027 4.320 0.000 0.000 0.245 159 A C 1.576 179.175 177.584 0.024 0.000 1.072 159 A CA 0.068 52.129 52.037 0.040 0.000 0.761 159 A CB -0.045 18.984 19.000 0.048 0.000 1.004 159 A HN 0.653 nan 8.150 nan 0.000 0.499 160 A N 2.201 125.035 122.820 0.022 0.000 2.095 160 A HA 0.364 4.684 4.320 0.000 0.000 0.212 160 A C 0.562 178.151 177.584 0.008 0.000 1.162 160 A CA 1.192 53.236 52.037 0.011 0.000 0.753 160 A CB -0.196 18.810 19.000 0.009 0.000 0.840 160 A HN 0.950 nan 8.150 nan 0.000 0.468 161 D N -3.440 116.971 120.400 0.017 0.000 2.559 161 D HA 0.392 5.032 4.640 0.000 0.000 0.250 161 D C 0.382 176.703 176.300 0.035 0.000 1.135 161 D CA -0.717 53.295 54.000 0.020 0.000 0.955 161 D CB 0.524 41.336 40.800 0.019 0.000 1.442 161 D HN -0.139 nan 8.370 nan 0.000 0.471 162 L N 0.318 121.568 121.223 0.045 0.000 2.044 162 L HA 0.183 4.523 4.340 0.000 0.000 0.205 162 L C -1.081 175.848 176.870 0.099 0.000 1.075 162 L CA 1.571 56.452 54.840 0.068 0.000 0.747 162 L CB -1.297 40.823 42.059 0.101 0.000 0.903 162 L HN 0.436 nan 8.230 nan 0.000 0.435 163 P HA -0.114 nan 4.420 nan 0.000 0.218 163 P C 1.460 178.851 177.300 0.151 0.000 1.148 163 P CA 1.710 64.882 63.100 0.120 0.000 0.822 163 P CB -0.209 31.540 31.700 0.081 0.000 0.784 164 T N -0.739 113.884 114.554 0.115 0.000 2.777 164 T HA -0.085 4.265 4.350 0.000 0.000 0.266 164 T C 1.932 176.746 174.700 0.190 0.000 1.040 164 T CA 1.535 63.724 62.100 0.148 0.000 1.141 164 T CB -0.887 68.031 68.868 0.083 0.000 0.868 164 T HN 0.054 nan 8.240 nan 0.000 0.444 165 A N 0.749 123.640 122.820 0.119 0.000 1.877 165 A HA -0.115 4.205 4.320 0.000 0.000 0.216 165 A C 2.696 180.333 177.584 0.089 0.000 1.186 165 A CA 1.471 53.558 52.037 0.083 0.000 0.620 165 A CB -1.329 17.689 19.000 0.030 0.000 0.822 165 A HN 0.622 nan 8.150 nan 0.000 0.443 166 C N -2.945 116.424 119.300 0.115 0.000 2.425 166 C HA -0.128 4.332 4.460 0.000 0.000 0.277 166 C C 2.353 177.417 174.990 0.123 0.000 1.280 166 C CA 0.648 59.736 59.018 0.116 0.000 1.744 166 C CB -1.610 26.226 27.740 0.161 0.000 1.989 166 C HN 0.865 nan 8.230 nan 0.000 0.491 167 W N 1.288 122.604 121.300 0.026 0.000 2.418 167 W HA 0.003 4.663 4.660 0.000 0.000 0.292 167 W C 2.030 178.555 176.519 0.010 0.000 1.213 167 W CA 1.058 58.415 57.345 0.020 0.000 1.283 167 W CB -0.288 29.185 29.460 0.022 0.000 1.119 167 W HN 0.237 nan 8.180 nan 0.000 0.542 168 I N 0.927 121.546 120.570 0.082 0.000 2.163 168 I HA -0.350 3.821 4.170 0.000 0.000 0.243 168 I C 2.670 178.643 176.117 -0.240 0.000 1.085 168 I CA 1.727 62.954 61.300 -0.121 0.000 1.347 168 I CB -1.081 36.954 38.000 0.059 0.000 1.044 168 I HN 0.087 nan 8.210 nan 0.000 0.408 169 A N 0.613 123.350 122.820 -0.138 0.000 1.883 169 A HA -0.200 4.120 4.320 0.000 0.000 0.217 169 A C 2.532 179.997 177.584 -0.199 0.000 1.186 169 A CA 2.085 54.041 52.037 -0.135 0.000 0.624 169 A CB -1.001 17.956 19.000 -0.072 0.000 0.822 169 A HN 0.440 nan 8.150 nan 0.000 0.444 170 A N 0.195 122.871 122.820 -0.240 0.000 1.898 170 A HA -0.078 4.242 4.320 0.000 0.000 0.216 170 A C 2.539 179.922 177.584 -0.335 0.000 1.181 170 A CA 2.416 54.306 52.037 -0.245 0.000 0.620 170 A CB -1.019 17.864 19.000 -0.195 0.000 0.819 170 A HN 0.999 nan 8.150 nan 0.000 0.442 171 S N -0.005 115.338 115.700 -0.596 0.000 2.368 171 S HA -0.204 4.266 4.470 0.000 0.000 0.224 171 S C 1.828 176.225 174.600 -0.337 0.000 1.029 171 S CA 1.585 59.437 58.200 -0.579 0.000 0.988 171 S CB -0.397 62.142 63.200 -1.101 0.000 0.838 171 S HN 0.586 nan 8.310 nan 0.000 0.462 172 E N 1.479 121.496 120.200 -0.305 0.000 2.072 172 E HA -0.060 4.290 4.350 0.000 0.000 0.191 172 E C 1.853 178.365 176.600 -0.147 0.000 0.985 172 E CA 1.263 57.548 56.400 -0.192 0.000 0.801 172 E CB -0.659 28.937 29.700 -0.173 0.000 0.750 172 E HN 0.346 nan 8.360 nan 0.000 0.452 173 V N 0.789 120.610 119.914 -0.155 0.000 2.392 173 V HA -0.246 3.874 4.120 0.000 0.000 0.249 173 V C 2.603 178.638 176.094 -0.099 0.000 1.059 173 V CA 2.193 64.417 62.300 -0.126 0.000 1.051 173 V CB -0.541 31.198 31.823 -0.139 0.000 0.658 173 V HN 0.289 nan 8.190 nan 0.000 0.455 174 R N -0.230 120.210 120.500 -0.101 0.000 2.075 174 R HA -0.146 4.195 4.340 0.000 0.000 0.232 174 R C 2.532 178.824 176.300 -0.014 0.000 1.126 174 R CA 1.485 57.559 56.100 -0.043 0.000 0.963 174 R CB -0.251 30.021 30.300 -0.047 0.000 0.858 174 R HN 0.372 nan 8.270 nan 0.000 0.435 175 R N 0.709 121.185 120.500 -0.041 0.000 2.119 175 R HA -0.165 4.175 4.340 0.000 0.000 0.246 175 R C 2.168 178.491 176.300 0.038 0.000 1.146 175 R CA 2.294 58.387 56.100 -0.012 0.000 0.962 175 R CB -0.288 29.988 30.300 -0.041 0.000 0.863 175 R HN 0.501 nan 8.270 nan 0.000 0.442 176 I N -3.051 117.547 120.570 0.046 0.000 3.941 176 I HA 0.127 4.297 4.170 0.000 0.000 0.321 176 I C 1.445 177.625 176.117 0.106 0.000 1.284 176 I CA 0.729 62.116 61.300 0.145 0.000 1.226 176 I CB 0.321 38.460 38.000 0.231 0.000 1.045 176 I HN 0.038 nan 8.210 nan 0.000 0.420 177 T N -2.674 111.904 114.554 0.040 0.000 3.040 177 T HA 0.328 4.679 4.350 0.000 0.000 0.252 177 T C 1.762 176.561 174.700 0.166 0.000 1.064 177 T CA 0.686 62.797 62.100 0.017 0.000 1.110 177 T CB 0.085 68.843 68.868 -0.183 0.000 0.921 177 T HN 0.587 nan 8.240 nan 0.000 0.480 178 G N 1.178 110.067 108.800 0.149 0.000 2.168 178 G HA2 -0.231 3.729 3.960 0.000 0.000 0.263 178 G HA3 -0.231 3.729 3.960 0.000 0.000 0.263 178 G C -0.095 174.947 174.900 0.236 0.000 0.977 178 G CA 0.059 45.258 45.100 0.164 0.000 0.659 178 G HN 0.511 nan 8.290 nan 0.000 0.533 179 F N 1.225 121.172 119.950 -0.005 0.000 2.459 179 F HA 0.347 4.874 4.527 0.000 0.000 0.346 179 F C 1.646 177.449 175.800 0.005 0.000 1.128 179 F CA -0.626 57.376 58.000 0.003 0.000 1.268 179 F CB 0.645 39.643 39.000 -0.003 0.000 1.161 179 F HN -0.039 nan 8.300 nan 0.000 0.583 180 D N 0.809 121.265 120.400 0.094 0.000 2.182 180 D HA -0.158 4.482 4.640 0.000 0.000 0.201 180 D C 0.784 177.131 176.300 0.079 0.000 0.986 180 D CA 1.513 55.548 54.000 0.059 0.000 0.847 180 D CB 0.154 40.962 40.800 0.013 0.000 0.942 180 D HN 0.345 nan 8.370 nan 0.000 0.467 181 R N 0.073 120.640 120.500 0.110 0.000 2.508 181 R HA 0.248 4.588 4.340 0.000 0.000 0.283 181 R C -1.817 174.498 176.300 0.025 0.000 1.120 181 R CA -0.463 55.674 56.100 0.061 0.000 0.958 181 R CB 0.996 31.328 30.300 0.054 0.000 1.215 181 R HN -0.222 nan 8.270 nan 0.000 0.427 182 I N 3.856 124.418 120.570 -0.014 0.000 2.406 182 I HA 0.438 4.608 4.170 0.000 0.000 0.290 182 I C -0.379 175.699 176.117 -0.065 0.000 0.999 182 I CA -0.801 60.461 61.300 -0.064 0.000 1.124 182 I CB 1.618 39.571 38.000 -0.078 0.000 1.289 182 I HN 0.549 nan 8.210 nan 0.000 0.441 183 K N 4.444 124.787 120.400 -0.094 0.000 2.316 183 K HA 0.692 5.012 4.320 0.000 0.000 0.251 183 K C -1.077 175.518 176.600 -0.009 0.000 0.934 183 K CA -0.717 55.543 56.287 -0.045 0.000 0.802 183 K CB 3.002 35.450 32.500 -0.087 0.000 1.171 183 K HN 0.261 nan 8.250 nan 0.000 0.426 184 V N 3.211 123.158 119.914 0.055 0.000 2.370 184 V HA 0.254 4.374 4.120 0.000 0.000 0.283 184 V C -1.121 175.047 176.094 0.124 0.000 1.023 184 V CA -0.734 61.626 62.300 0.100 0.000 0.857 184 V CB 0.558 32.460 31.823 0.133 0.000 0.985 184 V HN 0.655 nan 8.190 nan 0.000 0.443 185 Y N 4.422 124.677 120.300 -0.075 0.000 2.328 185 Y HA 0.535 5.085 4.550 0.000 0.000 0.336 185 Y C 0.031 175.732 175.900 -0.331 0.000 0.960 185 Y CA -0.299 57.679 58.100 -0.202 0.000 1.134 185 Y CB 1.423 39.709 38.460 -0.290 0.000 1.166 185 Y HN 0.656 nan 8.280 nan 0.000 0.464 186 Q N 5.733 125.087 119.800 -0.743 0.000 2.312 186 Q HA 0.392 4.732 4.340 0.000 0.000 0.263 186 Q C -1.709 173.704 176.000 -0.978 0.000 0.995 186 Q CA -0.809 54.443 55.803 -0.919 0.000 0.853 186 Q CB 1.235 29.442 28.738 -0.884 0.000 1.300 186 Q HN 0.759 nan 8.270 nan 0.000 0.448 187 F N 1.717 121.290 119.950 -0.628 0.000 2.410 187 F HA 0.441 4.968 4.527 0.000 0.000 0.348 187 F C 0.816 176.308 175.800 -0.513 0.000 1.106 187 F CA -0.465 57.266 58.000 -0.449 0.000 1.163 187 F CB 1.176 40.045 39.000 -0.218 0.000 1.129 187 F HN 0.633 nan 8.300 nan 0.000 0.516 188 A N 2.377 125.073 122.820 -0.206 0.000 2.280 188 A HA 0.550 4.870 4.320 0.000 0.000 0.268 188 A C 1.299 178.646 177.584 -0.395 0.000 1.111 188 A CA 0.092 51.991 52.037 -0.231 0.000 0.814 188 A CB 0.007 18.954 19.000 -0.088 0.000 1.093 188 A HN 0.963 nan 8.150 nan 0.000 0.498 189 A N 0.028 122.643 122.820 -0.342 0.000 1.978 189 A HA -0.143 4.177 4.320 0.000 0.000 0.220 189 A C 1.299 178.602 177.584 -0.468 0.000 1.170 189 A CA 2.142 53.933 52.037 -0.410 0.000 0.636 189 A CB -0.661 18.208 19.000 -0.218 0.000 0.810 189 A HN 0.892 nan 8.150 nan 0.000 0.448 190 D N -4.162 116.077 120.400 -0.269 0.000 2.325 190 D HA 0.063 4.703 4.640 0.000 0.000 0.225 190 D C 0.298 176.612 176.300 0.024 0.000 1.096 190 D CA -0.176 53.764 54.000 -0.099 0.000 0.844 190 D CB -0.836 39.972 40.800 0.013 0.000 0.925 190 D HN 0.606 nan 8.370 nan 0.000 0.513 191 W N 0.308 121.633 121.300 0.043 0.000 2.323 191 W HA -0.311 4.349 4.660 0.000 0.000 0.261 191 W C 0.688 177.338 176.519 0.217 0.000 1.029 191 W CA 0.570 57.948 57.345 0.056 0.000 0.499 191 W CB -2.483 26.924 29.460 -0.088 0.000 2.045 191 W HN 0.191 nan 8.180 nan 0.000 1.374 192 S N 0.608 116.471 115.700 0.272 0.000 2.617 192 S HA 0.785 5.255 4.470 0.000 0.000 0.259 192 S C 0.542 175.195 174.600 0.088 0.000 1.301 192 S CA 0.056 58.377 58.200 0.202 0.000 0.984 192 S CB 1.820 65.131 63.200 0.184 0.000 0.954 192 S HN 0.726 nan 8.310 nan 0.000 0.572 193 G N -0.972 107.693 108.800 -0.224 0.000 2.684 193 G HA2 0.554 4.514 3.960 0.000 0.000 0.290 193 G HA3 0.554 4.514 3.960 0.000 0.000 0.290 193 G C -2.031 172.515 174.900 -0.591 0.000 1.425 193 G CA -0.768 43.921 45.100 -0.686 0.000 0.822 193 G HN 0.822 nan 8.290 nan 0.000 0.482 194 Q N -0.244 119.196 119.800 -0.600 0.000 2.359 194 Q HA 0.535 4.875 4.340 0.000 0.000 0.274 194 Q C -1.094 174.855 176.000 -0.086 0.000 1.074 194 Q CA -0.713 55.030 55.803 -0.099 0.000 0.810 194 Q CB 2.849 31.603 28.738 0.027 0.000 1.342 194 Q HN 0.404 nan 8.270 nan 0.000 0.427 195 V N 6.144 126.205 119.914 0.245 0.000 2.421 195 V HA 0.016 4.136 4.120 0.000 0.000 0.271 195 V C 1.125 177.306 176.094 0.144 0.000 1.031 195 V CA 0.582 63.017 62.300 0.225 0.000 1.032 195 V CB -0.169 31.822 31.823 0.281 0.000 1.009 195 V HN 0.735 nan 8.190 nan 0.000 0.477 196 I N 2.197 122.821 120.570 0.091 0.000 3.783 196 I HA 0.673 4.843 4.170 0.000 0.000 0.310 196 I C 0.769 176.964 176.117 0.130 0.000 1.274 196 I CA 0.309 61.665 61.300 0.093 0.000 1.294 196 I CB 0.283 38.320 38.000 0.062 0.000 1.051 196 I HN 0.526 nan 8.210 nan 0.000 0.435 197 A N 0.880 123.787 122.820 0.145 0.000 2.609 197 A HA 0.802 5.122 4.320 0.000 0.000 0.291 197 A C -1.233 176.447 177.584 0.160 0.000 1.096 197 A CA -0.435 51.712 52.037 0.183 0.000 0.684 197 A CB 1.817 20.946 19.000 0.214 0.000 1.282 197 A HN 0.287 nan 8.150 nan 0.000 0.412 198 E N 0.168 120.493 120.200 0.208 0.000 2.388 198 E HA 0.451 4.802 4.350 0.000 0.000 0.289 198 E C -2.392 174.325 176.600 0.196 0.000 0.944 198 E CA -0.373 56.114 56.400 0.146 0.000 0.792 198 E CB 1.959 31.733 29.700 0.124 0.000 1.239 198 E HN 0.603 nan 8.360 nan 0.000 0.412 199 D N 2.275 122.716 120.400 0.069 0.000 2.787 199 D HA 0.432 5.073 4.640 0.000 0.000 0.246 199 D C -1.335 174.995 176.300 0.050 0.000 1.150 199 D CA -0.399 53.647 54.000 0.077 0.000 0.864 199 D CB 0.926 41.656 40.800 -0.116 0.000 1.481 199 D HN 0.454 nan 8.370 nan 0.000 0.509 200 R N 1.747 122.295 120.500 0.080 0.000 2.774 200 R HA 0.619 4.960 4.340 0.000 0.000 0.272 200 R C -0.986 175.351 176.300 0.062 0.000 1.000 200 R CA -0.975 55.161 56.100 0.060 0.000 0.906 200 R CB 1.175 31.508 30.300 0.054 0.000 1.227 200 R HN 0.180 nan 8.270 nan 0.000 0.468 201 D N 0.806 121.236 120.400 0.049 0.000 2.358 201 D HA 0.110 4.750 4.640 0.000 0.000 0.244 201 D C -0.299 176.024 176.300 0.038 0.000 1.163 201 D CA -0.095 53.930 54.000 0.042 0.000 0.945 201 D CB 1.271 42.091 40.800 0.034 0.000 1.152 201 D HN 0.584 nan 8.370 nan 0.000 0.451 202 S N -0.149 115.571 115.700 0.033 0.000 2.560 202 S HA 0.437 4.907 4.470 0.000 0.000 0.284 202 S C 1.285 175.898 174.600 0.021 0.000 1.327 202 S CA 0.075 58.292 58.200 0.028 0.000 1.055 202 S CB 0.973 64.187 63.200 0.024 0.000 0.868 202 S HN 0.928 nan 8.310 nan 0.000 0.506 203 G N 1.703 110.515 108.800 0.020 0.000 2.420 203 G HA2 -0.242 3.718 3.960 0.000 0.000 0.221 203 G HA3 -0.242 3.718 3.960 0.000 0.000 0.221 203 G C 0.100 175.009 174.900 0.015 0.000 1.117 203 G CA -0.089 45.020 45.100 0.015 0.000 0.657 203 G HN 0.741 nan 8.290 nan 0.000 0.512 204 I N 4.054 124.634 120.570 0.018 0.000 2.683 204 I HA 0.249 4.419 4.170 0.000 0.000 0.286 204 I C -1.562 174.565 176.117 0.017 0.000 1.175 204 I CA -2.324 58.987 61.300 0.018 0.000 1.429 204 I CB -0.214 37.802 38.000 0.025 0.000 1.371 204 I HN 0.062 nan 8.210 nan 0.000 0.569 205 P HA 0.111 nan 4.420 nan 0.000 0.271 205 P C -0.253 177.034 177.300 -0.021 0.000 1.218 205 P CA -0.346 62.752 63.100 -0.003 0.000 0.780 205 P CB 0.694 32.388 31.700 -0.010 0.000 0.901 206 S N 1.314 116.992 115.700 -0.036 0.000 2.525 206 S HA 0.368 4.838 4.470 0.000 0.000 0.278 206 S C 0.542 175.000 174.600 -0.237 0.000 1.234 206 S CA -0.662 57.503 58.200 -0.058 0.000 1.058 206 S CB -0.269 62.938 63.200 0.011 0.000 0.983 206 S HN 0.325 nan 8.310 nan 0.000 0.495 207 L N 4.245 125.311 121.223 -0.262 0.000 2.910 207 L HA 0.382 4.722 4.340 0.000 0.000 0.252 207 L C -0.019 176.800 176.870 -0.086 0.000 1.195 207 L CA -0.416 54.081 54.840 -0.571 0.000 1.003 207 L CB 0.240 42.139 42.059 -0.266 0.000 1.328 207 L HN 0.482 nan 8.230 nan 0.000 0.540 208 L N 1.064 122.338 121.223 0.084 0.000 2.514 208 L HA 0.005 4.345 4.340 0.000 0.000 0.280 208 L C 0.715 177.818 176.870 0.387 0.000 1.223 208 L CA 1.133 56.104 54.840 0.218 0.000 0.864 208 L CB -0.060 42.097 42.059 0.165 0.000 1.118 208 L HN 0.257 nan 8.230 nan 0.000 0.494 209 D N 1.599 122.181 120.400 0.304 0.000 2.978 209 D HA -0.310 4.330 4.640 0.000 0.000 0.205 209 D C 0.071 176.562 176.300 0.320 0.000 1.093 209 D CA 1.335 55.488 54.000 0.255 0.000 1.006 209 D CB -1.612 39.289 40.800 0.169 0.000 1.116 209 D HN 0.438 nan 8.370 nan 0.000 0.419 210 F N 0.256 120.312 119.950 0.177 0.000 2.450 210 F HA 0.191 4.718 4.527 0.000 0.000 0.339 210 F C 1.559 177.501 175.800 0.237 0.000 1.146 210 F CA 0.179 58.279 58.000 0.167 0.000 1.267 210 F CB 0.671 39.806 39.000 0.225 0.000 1.178 210 F HN -0.081 nan 8.300 nan 0.000 0.585 211 H N 2.763 121.868 119.070 0.059 0.000 2.572 211 H HA 0.430 4.986 4.556 0.000 0.000 0.359 211 H C -1.652 173.609 175.328 -0.112 0.000 1.134 211 H CA -0.725 55.370 56.048 0.079 0.000 1.187 211 H CB 1.503 31.253 29.762 -0.019 0.000 1.597 211 H HN 0.448 nan 8.280 nan 0.000 0.524 212 F N 4.223 124.040 119.950 -0.222 0.000 2.565 212 F HA 0.326 4.853 4.527 0.000 0.000 0.313 212 F C -2.045 173.729 175.800 -0.043 0.000 1.091 212 F CA -2.038 55.989 58.000 0.044 0.000 0.915 212 F CB 2.084 41.211 39.000 0.212 0.000 1.208 212 F HN 0.393 nan 8.300 nan 0.000 0.453 213 P HA 0.052 nan 4.420 nan 0.000 0.271 213 P C 0.473 177.920 177.300 0.244 0.000 1.218 213 P CA 0.007 63.237 63.100 0.217 0.000 0.780 213 P CB 1.145 32.962 31.700 0.195 0.000 0.901 214 S N 1.370 117.210 115.700 0.234 0.000 2.402 214 S HA -0.198 4.272 4.470 0.000 0.000 0.233 214 S C 1.827 176.536 174.600 0.181 0.000 1.030 214 S CA 1.730 60.086 58.200 0.260 0.000 1.003 214 S CB -1.662 61.686 63.200 0.246 0.000 0.813 214 S HN 0.607 nan 8.310 nan 0.000 0.477 215 S N 1.536 117.318 115.700 0.135 0.000 2.507 215 S HA -0.078 4.392 4.470 0.000 0.000 0.235 215 S C 1.082 175.713 174.600 0.052 0.000 0.988 215 S CA 0.953 59.200 58.200 0.078 0.000 0.944 215 S CB -0.567 62.680 63.200 0.078 0.000 0.762 215 S HN 0.446 nan 8.310 nan 0.000 0.526 216 D N 1.628 122.076 120.400 0.080 0.000 2.219 216 D HA 0.134 4.774 4.640 0.000 0.000 0.205 216 D C 0.427 176.659 176.300 -0.114 0.000 0.970 216 D CA 0.836 54.810 54.000 -0.042 0.000 0.851 216 D CB -0.057 40.753 40.800 0.017 0.000 0.943 216 D HN 0.528 nan 8.370 nan 0.000 0.488 217 I N 1.679 122.258 120.570 0.014 0.000 2.698 217 I HA 0.205 4.375 4.170 0.000 0.000 0.276 217 I C -2.419 173.670 176.117 -0.046 0.000 1.166 217 I CA -1.835 59.469 61.300 0.006 0.000 1.101 217 I CB 1.852 39.970 38.000 0.196 0.000 1.305 217 I HN -0.268 nan 8.210 nan 0.000 0.526 218 P HA 0.089 nan 4.420 nan 0.000 0.274 218 P C 0.854 178.018 177.300 -0.227 0.000 1.260 218 P CA -0.083 62.940 63.100 -0.128 0.000 0.793 218 P CB 1.299 32.938 31.700 -0.101 0.000 1.048 219 A N 0.759 123.439 122.820 -0.233 0.000 1.933 219 A HA -0.217 4.103 4.320 0.000 0.000 0.218 219 A C 2.146 179.540 177.584 -0.318 0.000 1.175 219 A CA 1.844 53.691 52.037 -0.317 0.000 0.628 219 A CB -1.331 17.515 19.000 -0.256 0.000 0.814 219 A HN 0.689 nan 8.150 nan 0.000 0.444 220 Q N 0.093 119.740 119.800 -0.255 0.000 2.172 220 Q HA -0.069 4.271 4.340 0.000 0.000 0.200 220 Q C 1.862 177.646 176.000 -0.360 0.000 0.964 220 Q CA 2.007 57.656 55.803 -0.256 0.000 0.855 220 Q CB -0.902 27.734 28.738 -0.171 0.000 0.918 220 Q HN 0.469 nan 8.270 nan 0.000 0.444 221 S N 1.378 116.821 115.700 -0.428 0.000 2.356 221 S HA -0.044 4.426 4.470 0.000 0.000 0.223 221 S C 2.029 176.039 174.600 -0.984 0.000 1.032 221 S CA 1.199 58.939 58.200 -0.767 0.000 1.005 221 S CB -0.199 62.638 63.200 -0.605 0.000 0.867 221 S HN 0.415 nan 8.310 nan 0.000 0.449 222 R N 1.170 121.318 120.500 -0.586 0.000 2.081 222 R HA -0.019 4.321 4.340 0.000 0.000 0.235 222 R C 2.656 178.732 176.300 -0.372 0.000 1.131 222 R CA 1.205 57.037 56.100 -0.446 0.000 0.960 222 R CB -0.599 29.361 30.300 -0.567 0.000 0.856 222 R HN 0.419 nan 8.270 nan 0.000 0.436 223 A N 1.417 124.011 122.820 -0.378 0.000 1.873 223 A HA -0.208 4.112 4.320 0.000 0.000 0.218 223 A C 2.096 179.541 177.584 -0.232 0.000 1.193 223 A CA 1.351 53.224 52.037 -0.272 0.000 0.629 223 A CB -0.623 18.227 19.000 -0.251 0.000 0.826 223 A HN 0.249 nan 8.150 nan 0.000 0.447 224 L N -1.344 119.689 121.223 -0.315 0.000 2.012 224 L HA -0.159 4.181 4.340 0.000 0.000 0.210 224 L C 2.233 179.051 176.870 -0.086 0.000 1.073 224 L CA 1.928 56.610 54.840 -0.264 0.000 0.748 224 L CB -0.890 40.977 42.059 -0.320 0.000 0.891 224 L HN 0.492 nan 8.230 nan 0.000 0.431 225 Y N -0.566 119.659 120.300 -0.124 0.000 2.574 225 Y HA -0.074 4.477 4.550 0.000 0.000 0.294 225 Y C 2.551 178.429 175.900 -0.035 0.000 1.142 225 Y CA 0.984 59.040 58.100 -0.073 0.000 1.314 225 Y CB -1.854 36.584 38.460 -0.036 0.000 0.991 225 Y HN 0.229 nan 8.280 nan 0.000 0.555 226 T N 0.513 115.114 114.554 0.079 0.000 2.942 226 T HA -0.025 4.325 4.350 0.000 0.000 0.265 226 T C 1.870 176.610 174.700 0.068 0.000 1.062 226 T CA 1.477 63.616 62.100 0.065 0.000 1.139 226 T CB -0.252 68.621 68.868 0.007 0.000 0.883 226 T HN 0.559 nan 8.240 nan 0.000 0.468 227 I N -1.940 118.654 120.570 0.041 0.000 3.708 227 I HA 0.359 4.529 4.170 0.000 0.000 0.302 227 I C 0.454 176.649 176.117 0.130 0.000 1.255 227 I CA 0.035 61.391 61.300 0.094 0.000 1.362 227 I CB 0.190 38.259 38.000 0.116 0.000 1.100 227 I HN -0.072 nan 8.210 nan 0.000 0.434 228 N N 2.957 121.663 118.700 0.009 0.000 2.696 228 N HA 0.329 5.069 4.740 0.000 0.000 0.246 228 N C -2.111 173.416 175.510 0.030 0.000 1.057 228 N CA -2.319 50.728 53.050 -0.004 0.000 0.867 228 N CB 1.341 39.674 38.487 -0.256 0.000 1.141 228 N HN 0.013 nan 8.380 nan 0.000 0.517 229 P HA 0.070 nan 4.420 nan 0.000 0.249 229 P C -0.462 176.807 177.300 -0.052 0.000 1.229 229 P CA 0.303 63.411 63.100 0.013 0.000 0.788 229 P CB 0.582 32.300 31.700 0.031 0.000 1.072 230 V N 1.490 121.363 119.914 -0.070 0.000 2.709 230 V HA 0.528 4.648 4.120 0.000 0.000 0.308 230 V C 0.020 176.048 176.094 -0.111 0.000 1.062 230 V CA -0.817 61.417 62.300 -0.110 0.000 0.901 230 V CB 2.687 34.441 31.823 -0.114 0.000 1.003 230 V HN 0.133 nan 8.190 nan 0.000 0.425 231 R N 4.142 124.558 120.500 -0.140 0.000 2.668 231 R HA 0.826 5.166 4.340 0.000 0.000 0.272 231 R C -1.977 174.280 176.300 -0.071 0.000 1.019 231 R CA -0.747 55.297 56.100 -0.094 0.000 0.894 231 R CB 2.798 33.012 30.300 -0.143 0.000 1.228 231 R HN 0.701 nan 8.270 nan 0.000 0.460 232 I N 2.347 122.913 120.570 -0.005 0.000 2.686 232 I HA 0.482 4.652 4.170 0.000 0.000 0.295 232 I C -1.413 174.743 176.117 0.065 0.000 1.114 232 I CA -1.351 59.959 61.300 0.017 0.000 1.038 232 I CB 2.223 40.211 38.000 -0.019 0.000 1.238 232 I HN 0.728 nan 8.210 nan 0.000 0.420 233 I N 8.661 129.282 120.570 0.085 0.000 2.595 233 I HA 0.337 4.507 4.170 0.000 0.000 0.275 233 I C -1.993 174.171 176.117 0.078 0.000 1.092 233 I CA -1.406 59.938 61.300 0.074 0.000 1.145 233 I CB 1.250 39.327 38.000 0.127 0.000 1.276 233 I HN 0.395 nan 8.210 nan 0.000 0.497 234 P HA -0.082 nan 4.420 nan 0.000 0.220 234 P C 0.095 177.420 177.300 0.043 0.000 1.148 234 P CA 1.304 64.428 63.100 0.041 0.000 0.803 234 P CB 0.246 31.911 31.700 -0.058 0.000 0.782 235 D N -0.693 119.739 120.400 0.052 0.000 2.479 235 D HA 0.102 4.742 4.640 0.000 0.000 0.246 235 D C 0.939 177.361 176.300 0.202 0.000 1.336 235 D CA -0.553 53.515 54.000 0.114 0.000 0.967 235 D CB 0.789 41.658 40.800 0.116 0.000 1.275 235 D HN -0.047 nan 8.370 nan 0.000 0.577 236 I N 0.596 121.247 120.570 0.135 0.000 3.001 236 I HA 0.218 4.388 4.170 0.000 0.000 0.268 236 I C 1.278 177.438 176.117 0.071 0.000 1.267 236 I CA 0.551 61.909 61.300 0.097 0.000 1.472 236 I CB 0.199 38.126 38.000 -0.122 0.000 1.089 236 I HN 0.324 nan 8.210 nan 0.000 0.468 237 G N 0.732 109.595 108.800 0.105 0.000 3.189 237 G HA2 0.058 4.019 3.960 0.000 0.000 0.225 237 G HA3 0.058 4.019 3.960 0.000 0.000 0.225 237 G C 0.472 175.383 174.900 0.017 0.000 1.159 237 G CA -0.323 44.798 45.100 0.035 0.000 0.763 237 G HN 0.626 nan 8.290 nan 0.000 0.549 238 Y N 0.060 120.376 120.300 0.027 0.000 2.757 238 Y HA 0.313 4.863 4.550 0.000 0.000 0.344 238 Y C 0.592 176.503 175.900 0.019 0.000 1.263 238 Y CA -1.446 56.672 58.100 0.030 0.000 1.493 238 Y CB 0.554 39.045 38.460 0.051 0.000 1.342 238 Y HN 0.002 nan 8.280 nan 0.000 0.627 239 R N 4.749 125.289 120.500 0.068 0.000 2.207 239 R HA 0.423 4.763 4.340 0.000 0.000 0.334 239 R C -2.754 173.632 176.300 0.143 0.000 1.013 239 R CA -2.092 54.001 56.100 -0.013 0.000 0.858 239 R CB 0.488 30.798 30.300 0.017 0.000 1.094 239 R HN 0.523 nan 8.270 nan 0.000 0.457 240 P HA -0.061 nan 4.420 nan 0.000 0.266 240 P C -1.099 176.268 177.300 0.113 0.000 1.195 240 P CA 0.153 63.395 63.100 0.237 0.000 0.768 240 P CB 1.028 32.808 31.700 0.134 0.000 0.838 241 S N 3.613 119.364 115.700 0.085 0.000 2.498 241 S HA 0.476 4.946 4.470 0.000 0.000 0.324 241 S C -2.519 172.081 174.600 -0.000 0.000 1.071 241 S CA -2.074 56.137 58.200 0.018 0.000 1.113 241 S CB 0.222 63.409 63.200 -0.022 0.000 0.976 241 S HN 0.187 nan 8.310 nan 0.000 0.462 242 P HA 0.191 nan 4.420 nan 0.000 0.272 242 P C -0.558 176.723 177.300 -0.031 0.000 1.230 242 P CA -0.473 62.620 63.100 -0.011 0.000 0.788 242 P CB 0.580 32.275 31.700 -0.009 0.000 0.949 243 L N 1.424 122.628 121.223 -0.031 0.000 2.371 243 L HA 0.315 4.655 4.340 0.000 0.000 0.272 243 L C 0.163 177.010 176.870 -0.038 0.000 1.124 243 L CA -0.672 54.142 54.840 -0.044 0.000 0.816 243 L CB 0.874 42.913 42.059 -0.033 0.000 1.129 243 L HN 0.111 nan 8.230 nan 0.000 0.448 244 V N 3.918 123.803 119.914 -0.049 0.000 2.380 244 V HA 0.331 4.451 4.120 0.000 0.000 0.286 244 V C -2.130 173.946 176.094 -0.030 0.000 1.015 244 V CA -1.339 60.940 62.300 -0.036 0.000 0.834 244 V CB 1.468 33.267 31.823 -0.040 0.000 1.009 244 V HN 0.616 nan 8.190 nan 0.000 0.428 245 P HA 0.300 nan 4.420 nan 0.000 0.280 245 P C -0.746 176.546 177.300 -0.014 0.000 1.272 245 P CA -0.393 62.699 63.100 -0.013 0.000 0.819 245 P CB 1.332 33.028 31.700 -0.007 0.000 1.122 246 D N 0.775 121.168 120.400 -0.012 0.000 2.741 246 D HA 0.337 4.977 4.640 0.000 0.000 0.233 246 D C -0.685 175.611 176.300 -0.006 0.000 1.160 246 D CA -0.051 53.943 54.000 -0.010 0.000 1.003 246 D CB -1.366 39.427 40.800 -0.013 0.000 1.064 246 D HN 0.206 nan 8.370 nan 0.000 0.503 247 I N 1.360 121.928 120.570 -0.003 0.000 2.571 247 I HA 0.172 4.342 4.170 0.000 0.000 0.289 247 I C -0.200 175.919 176.117 0.003 0.000 1.115 247 I CA -1.113 60.187 61.300 -0.000 0.000 1.045 247 I CB 1.914 39.914 38.000 -0.000 0.000 1.238 247 I HN -0.005 nan 8.210 nan 0.000 0.424 248 N N 8.375 127.078 118.700 0.004 0.000 2.442 248 N HA 0.195 4.935 4.740 0.000 0.000 0.265 248 N C -1.728 173.783 175.510 0.002 0.000 1.138 248 N CA -1.653 51.400 53.050 0.004 0.000 0.956 248 N CB 1.526 40.015 38.487 0.003 0.000 1.067 248 N HN 0.348 nan 8.380 nan 0.000 0.474 249 P HA -0.030 nan 4.420 nan 0.000 0.225 249 P C 0.848 178.148 177.300 -0.000 0.000 1.156 249 P CA 0.743 63.844 63.100 0.003 0.000 0.787 249 P CB 0.636 32.340 31.700 0.006 0.000 0.802 250 R N -0.346 120.152 120.500 -0.003 0.000 2.090 250 R HA 0.218 4.558 4.340 0.000 0.000 0.219 250 R C 2.332 178.628 176.300 -0.007 0.000 1.100 250 R CA 0.833 56.929 56.100 -0.007 0.000 0.991 250 R CB -0.994 29.299 30.300 -0.010 0.000 0.893 250 R HN 0.311 nan 8.270 nan 0.000 0.443 251 L N -0.983 120.235 121.223 -0.009 0.000 2.609 251 L HA 0.304 4.644 4.340 0.000 0.000 0.230 251 L C 0.787 177.654 176.870 -0.004 0.000 1.087 251 L CA 0.292 55.126 54.840 -0.009 0.000 0.874 251 L CB 0.079 42.130 42.059 -0.014 0.000 1.114 251 L HN 0.285 nan 8.230 nan 0.000 0.488 252 G N -0.127 108.671 108.800 -0.002 0.000 2.756 252 G HA2 0.243 4.203 3.960 0.000 0.000 0.678 252 G HA3 0.243 4.203 3.960 0.000 0.000 0.678 252 G C 0.110 175.011 174.900 0.001 0.000 1.349 252 G CA -0.463 44.637 45.100 -0.000 0.000 0.847 252 G HN 0.741 nan 8.290 nan 0.000 0.548 253 G N -0.682 108.119 108.800 0.001 0.000 2.829 253 G HA2 0.312 4.272 3.960 0.000 0.000 0.628 253 G HA3 0.312 4.272 3.960 0.000 0.000 0.628 253 G C -1.808 173.093 174.900 0.001 0.000 1.412 253 G CA 0.468 45.569 45.100 0.002 0.000 0.864 253 G HN 1.461 nan 8.290 nan 0.000 0.544 254 P HA 0.403 nan 4.420 nan 0.000 0.272 254 P C 0.261 177.564 177.300 0.006 0.000 1.240 254 P CA -0.252 62.843 63.100 -0.009 0.000 0.791 254 P CB 0.481 32.162 31.700 -0.032 0.000 0.978 255 I N 1.383 121.961 120.570 0.012 0.000 2.396 255 I HA 0.061 4.231 4.170 0.000 0.000 0.289 255 I C 1.017 177.175 176.117 0.069 0.000 1.056 255 I CA -0.114 61.210 61.300 0.041 0.000 1.365 255 I CB 0.054 38.077 38.000 0.038 0.000 1.407 255 I HN 0.225 nan 8.210 nan 0.000 0.509 256 D N 7.686 128.162 120.400 0.128 0.000 2.342 256 D HA 0.088 4.728 4.640 0.000 0.000 0.260 256 D C 0.480 176.954 176.300 0.289 0.000 1.278 256 D CA 0.161 54.297 54.000 0.226 0.000 0.910 256 D CB 0.853 41.835 40.800 0.303 0.000 1.079 256 D HN 0.440 nan 8.370 nan 0.000 0.496 257 L N 2.984 124.326 121.223 0.199 0.000 2.653 257 L HA 0.034 4.374 4.340 0.000 0.000 0.232 257 L C 2.146 179.088 176.870 0.120 0.000 1.169 257 L CA -0.256 54.694 54.840 0.184 0.000 0.951 257 L CB -0.094 42.032 42.059 0.112 0.000 1.181 257 L HN 0.253 nan 8.230 nan 0.000 0.460 258 S N 0.668 116.425 115.700 0.094 0.000 2.381 258 S HA -0.202 4.268 4.470 0.000 0.000 0.230 258 S C 1.253 175.545 174.600 -0.513 0.000 1.052 258 S CA 1.902 59.967 58.200 -0.225 0.000 1.068 258 S CB -0.263 62.712 63.200 -0.374 0.000 0.918 258 S HN 0.416 nan 8.310 nan 0.000 0.448 259 F N 1.351 121.188 119.950 -0.188 0.000 2.645 259 F HA 0.321 4.849 4.527 0.000 0.000 0.300 259 F C 1.062 176.625 175.800 -0.396 0.000 1.115 259 F CA -0.375 57.384 58.000 -0.402 0.000 1.355 259 F CB 0.065 38.647 39.000 -0.697 0.000 1.026 259 F HN 0.011 nan 8.300 nan 0.000 0.536 260 S N 0.407 116.138 115.700 0.050 0.000 2.499 260 S HA 0.296 4.766 4.470 0.000 0.000 0.279 260 S C 1.274 175.943 174.600 0.115 0.000 1.219 260 S CA -0.559 57.754 58.200 0.188 0.000 1.062 260 S CB 1.435 64.782 63.200 0.244 0.000 0.978 260 S HN 0.163 nan 8.310 nan 0.000 0.489 261 V N 3.680 123.684 119.914 0.149 0.000 2.809 261 V HA 0.077 4.197 4.120 0.000 0.000 0.256 261 V C 1.366 177.536 176.094 0.127 0.000 1.080 261 V CA 1.233 63.625 62.300 0.154 0.000 1.102 261 V CB -1.071 30.897 31.823 0.242 0.000 0.705 261 V HN 0.842 nan 8.190 nan 0.000 0.475 262 L N -0.305 120.963 121.223 0.075 0.000 2.640 262 L HA 0.329 4.669 4.340 0.000 0.000 0.230 262 L C 1.402 178.264 176.870 -0.012 0.000 1.123 262 L CA -0.294 54.543 54.840 -0.005 0.000 0.900 262 L CB -0.164 41.827 42.059 -0.114 0.000 1.146 262 L HN 0.215 nan 8.230 nan 0.000 0.484 263 R N 1.394 121.915 120.500 0.034 0.000 2.500 263 R HA -0.061 4.279 4.340 0.000 0.000 0.281 263 R C 0.379 176.702 176.300 0.039 0.000 0.953 263 R CA 0.188 56.314 56.100 0.043 0.000 1.108 263 R CB 0.473 30.808 30.300 0.059 0.000 0.901 263 R HN 0.024 nan 8.270 nan 0.000 0.410 264 S N 2.995 118.734 115.700 0.065 0.000 2.564 264 S HA 0.243 4.713 4.470 0.000 0.000 0.278 264 S C 0.049 174.755 174.600 0.178 0.000 1.333 264 S CA -0.534 57.760 58.200 0.157 0.000 1.048 264 S CB 0.671 64.006 63.200 0.225 0.000 0.900 264 S HN 0.447 nan 8.310 nan 0.000 0.505 265 V N 2.607 122.678 119.914 0.262 0.000 2.975 265 V HA 0.702 4.822 4.120 0.000 0.000 0.318 265 V C 0.476 176.687 176.094 0.194 0.000 1.077 265 V CA -0.977 61.452 62.300 0.215 0.000 1.000 265 V CB 1.251 33.225 31.823 0.252 0.000 1.066 265 V HN 0.872 nan 8.190 nan 0.000 0.452 266 S N 2.338 118.130 115.700 0.154 0.000 2.544 266 S HA 0.182 4.652 4.470 0.000 0.000 0.290 266 S C -1.215 173.456 174.600 0.120 0.000 1.276 266 S CA -0.129 58.140 58.200 0.114 0.000 1.075 266 S CB 0.496 63.754 63.200 0.097 0.000 0.849 266 S HN 0.789 nan 8.310 nan 0.000 0.494 267 P HA -0.086 nan 4.420 nan 0.000 0.216 267 P C 1.434 178.759 177.300 0.041 0.000 1.150 267 P CA 1.378 64.491 63.100 0.021 0.000 0.843 267 P CB -0.129 31.570 31.700 -0.002 0.000 0.787 268 T N -2.070 112.523 114.554 0.066 0.000 2.746 268 T HA -0.210 4.140 4.350 0.000 0.000 0.267 268 T C 1.719 176.504 174.700 0.142 0.000 1.039 268 T CA 1.685 63.836 62.100 0.085 0.000 1.142 268 T CB -0.984 67.928 68.868 0.073 0.000 0.866 268 T HN 0.254 nan 8.240 nan 0.000 0.444 269 H N 1.253 120.349 119.070 0.043 0.000 2.357 269 H HA 0.128 4.684 4.556 0.000 0.000 0.301 269 H C 1.999 177.389 175.328 0.104 0.000 1.082 269 H CA 1.137 57.218 56.048 0.054 0.000 1.342 269 H CB -0.668 29.112 29.762 0.031 0.000 1.389 269 H HN 0.258 nan 8.280 nan 0.000 0.511 270 L N 0.145 121.349 121.223 -0.030 0.000 2.079 270 L HA -0.179 4.162 4.340 0.000 0.000 0.210 270 L C 2.598 179.393 176.870 -0.125 0.000 1.081 270 L CA 1.997 56.760 54.840 -0.129 0.000 0.752 270 L CB -0.476 41.544 42.059 -0.065 0.000 0.896 270 L HN 0.459 nan 8.230 nan 0.000 0.433 271 E N -0.395 119.780 120.200 -0.041 0.000 2.106 271 E HA -0.275 4.075 4.350 0.000 0.000 0.192 271 E C 2.222 178.818 176.600 -0.006 0.000 0.984 271 E CA 0.937 57.320 56.400 -0.029 0.000 0.806 271 E CB -0.213 29.491 29.700 0.007 0.000 0.750 271 E HN 0.459 nan 8.360 nan 0.000 0.458 272 Y N 0.666 120.917 120.300 -0.082 0.000 2.114 272 Y HA -0.279 4.271 4.550 0.000 0.000 0.282 272 Y C 2.077 177.892 175.900 -0.140 0.000 1.165 272 Y CA 2.063 60.129 58.100 -0.058 0.000 1.148 272 Y CB -0.007 38.469 38.460 0.026 0.000 0.972 272 Y HN 0.119 nan 8.280 nan 0.000 0.504 273 M N -0.218 119.304 119.600 -0.131 0.000 2.200 273 M HA -0.117 4.363 4.480 0.000 0.000 0.265 273 M C 2.344 178.443 176.300 -0.335 0.000 1.066 273 M CA 1.543 56.670 55.300 -0.289 0.000 1.127 273 M CB -1.584 30.804 32.600 -0.353 0.000 1.379 273 M HN 0.409 nan 8.290 nan 0.000 0.420 274 V N -0.108 119.630 119.914 -0.294 0.000 2.332 274 V HA -0.255 3.865 4.120 0.000 0.000 0.248 274 V C 1.961 177.949 176.094 -0.177 0.000 1.055 274 V CA 2.095 64.232 62.300 -0.272 0.000 1.038 274 V CB -1.390 30.328 31.823 -0.175 0.000 0.651 274 V HN 0.329 nan 8.190 nan 0.000 0.450 275 N N 0.045 118.638 118.700 -0.177 0.000 2.309 275 N HA -0.061 4.680 4.740 0.000 0.000 0.182 275 N C 1.692 177.088 175.510 -0.190 0.000 1.018 275 N CA 1.950 54.906 53.050 -0.156 0.000 0.876 275 N CB -0.516 37.879 38.487 -0.153 0.000 0.972 275 N HN 0.579 nan 8.380 nan 0.000 0.434 276 M N 0.005 119.434 119.600 -0.285 0.000 2.296 276 M HA 0.027 4.507 4.480 0.000 0.000 0.265 276 M C 0.771 176.985 176.300 -0.143 0.000 1.064 276 M CA 1.170 56.320 55.300 -0.250 0.000 1.109 276 M CB -0.103 32.289 32.600 -0.348 0.000 1.396 276 M HN 0.276 nan 8.290 nan 0.000 0.430 277 G N 0.421 109.150 108.800 -0.118 0.000 2.160 277 G HA2 -0.201 3.759 3.960 0.000 0.000 0.244 277 G HA3 -0.201 3.759 3.960 0.000 0.000 0.244 277 G C -0.115 174.801 174.900 0.028 0.000 1.022 277 G CA 0.290 45.386 45.100 -0.007 0.000 0.741 277 G HN 0.392 nan 8.290 nan 0.000 0.508 278 M N -0.276 119.273 119.600 -0.085 0.000 2.190 278 M HA 0.440 4.920 4.480 0.000 0.000 0.312 278 M C 0.322 176.564 176.300 -0.098 0.000 0.990 278 M CA -0.650 54.607 55.300 -0.072 0.000 0.927 278 M CB 1.508 33.956 32.600 -0.253 0.000 1.571 278 M HN 0.170 nan 8.290 nan 0.000 0.427 279 H N 0.721 119.712 119.070 -0.131 0.000 2.551 279 H HA 0.565 5.121 4.556 0.000 0.000 0.271 279 H C 0.256 175.541 175.328 -0.072 0.000 0.984 279 H CA 0.118 56.109 56.048 -0.094 0.000 1.164 279 H CB 0.622 30.340 29.762 -0.073 0.000 1.437 279 H HN 0.684 nan 8.280 nan 0.000 0.550 280 A N 0.415 123.230 122.820 -0.009 0.000 2.414 280 A HA 0.856 5.177 4.320 0.000 0.000 0.306 280 A C -0.914 176.759 177.584 0.148 0.000 1.054 280 A CA -0.242 51.806 52.037 0.018 0.000 0.724 280 A CB 1.162 20.053 19.000 -0.181 0.000 1.267 280 A HN 0.249 nan 8.150 nan 0.000 0.418 281 A N 1.771 124.762 122.820 0.284 0.000 2.486 281 A HA 0.833 5.153 4.320 0.000 0.000 0.300 281 A C -0.817 176.936 177.584 0.282 0.000 1.048 281 A CA -0.298 51.959 52.037 0.367 0.000 0.696 281 A CB 1.389 20.538 19.000 0.248 0.000 1.278 281 A HN 1.576 nan 8.150 nan 0.000 0.405 282 M N 2.263 121.961 119.600 0.164 0.000 2.371 282 M HA 0.626 5.106 4.480 0.000 0.000 0.287 282 M C -1.129 175.101 176.300 -0.116 0.000 1.149 282 M CA -0.130 55.129 55.300 -0.068 0.000 0.929 282 M CB 2.164 34.575 32.600 -0.316 0.000 1.683 282 M HN 1.090 nan 8.290 nan 0.000 0.470 283 S N 3.795 119.408 115.700 -0.145 0.000 2.569 283 S HA 0.873 5.343 4.470 0.000 0.000 0.280 283 S C -1.152 173.340 174.600 -0.181 0.000 1.111 283 S CA -0.782 57.317 58.200 -0.169 0.000 0.887 283 S CB 1.885 64.976 63.200 -0.182 0.000 1.095 283 S HN 0.615 nan 8.310 nan 0.000 0.476 284 I N 1.553 122.042 120.570 -0.136 0.000 2.499 284 I HA 0.412 4.582 4.170 0.000 0.000 0.288 284 I C 0.052 176.149 176.117 -0.033 0.000 1.048 284 I CA -0.279 60.963 61.300 -0.097 0.000 1.062 284 I CB 2.221 40.169 38.000 -0.087 0.000 1.238 284 I HN 0.676 nan 8.210 nan 0.000 0.426 285 S N 5.808 121.507 115.700 -0.003 0.000 2.576 285 S HA 0.518 4.988 4.470 0.000 0.000 0.276 285 S C -0.049 174.626 174.600 0.126 0.000 1.339 285 S CA -0.187 58.071 58.200 0.098 0.000 1.039 285 S CB 0.343 63.613 63.200 0.116 0.000 0.902 285 S HN 0.336 nan 8.310 nan 0.000 0.516 286 I N 2.646 123.348 120.570 0.219 0.000 2.362 286 I HA 0.373 4.543 4.170 0.000 0.000 0.289 286 I C -0.919 175.358 176.117 0.267 0.000 0.994 286 I CA -0.603 60.822 61.300 0.209 0.000 1.158 286 I CB 1.523 39.680 38.000 0.261 0.000 1.315 286 I HN 0.213 nan 8.210 nan 0.000 0.451 287 V N 7.143 127.159 119.914 0.169 0.000 2.407 287 V HA 0.498 4.618 4.120 0.000 0.000 0.291 287 V C -0.121 176.051 176.094 0.129 0.000 1.018 287 V CA -0.617 61.790 62.300 0.178 0.000 0.842 287 V CB 1.693 33.597 31.823 0.135 0.000 0.996 287 V HN 0.651 nan 8.190 nan 0.000 0.426 288 R N 3.282 123.880 120.500 0.165 0.000 2.480 288 R HA 0.413 4.754 4.340 0.000 0.000 0.306 288 R C -0.880 175.494 176.300 0.124 0.000 0.958 288 R CA -0.666 55.498 56.100 0.107 0.000 0.861 288 R CB 1.663 32.008 30.300 0.075 0.000 1.171 288 R HN 0.811 nan 8.270 nan 0.000 0.445 289 D N 1.992 122.446 120.400 0.090 0.000 2.699 289 D HA -0.198 4.442 4.640 0.000 0.000 0.239 289 D C -0.524 175.831 176.300 0.092 0.000 1.136 289 D CA 1.052 55.102 54.000 0.083 0.000 0.668 289 D CB -1.274 39.574 40.800 0.080 0.000 1.060 289 D HN 0.925 nan 8.370 nan 0.000 0.429 290 N N -1.296 117.459 118.700 0.092 0.000 2.725 290 N HA -0.285 4.455 4.740 0.000 0.000 0.249 290 N C 0.083 175.655 175.510 0.103 0.000 1.103 290 N CA 1.365 54.467 53.050 0.087 0.000 0.707 290 N CB -0.383 38.144 38.487 0.066 0.000 1.043 290 N HN 0.529 nan 8.380 nan 0.000 0.553 291 R N 0.373 120.960 120.500 0.145 0.000 2.673 291 R HA 0.448 4.788 4.340 0.000 0.000 0.281 291 R C -1.280 175.179 176.300 0.264 0.000 0.991 291 R CA -0.909 55.309 56.100 0.197 0.000 0.896 291 R CB 0.940 31.372 30.300 0.220 0.000 1.201 291 R HN 0.029 nan 8.270 nan 0.000 0.457 292 L N 4.627 126.026 121.223 0.294 0.000 2.456 292 L HA 0.096 4.436 4.340 0.000 0.000 0.277 292 L C 0.318 177.521 176.870 0.556 0.000 1.124 292 L CA 0.571 55.638 54.840 0.378 0.000 0.880 292 L CB 0.493 42.697 42.059 0.240 0.000 1.192 292 L HN 0.787 nan 8.230 nan 0.000 0.463 293 W N 5.546 127.039 121.300 0.322 0.000 2.576 293 W HA 0.389 5.050 4.660 0.000 0.000 0.275 293 W C 0.829 177.552 176.519 0.341 0.000 1.241 293 W CA 0.900 58.407 57.345 0.269 0.000 1.328 293 W CB 0.410 29.955 29.460 0.141 0.000 1.092 293 W HN 0.605 nan 8.180 nan 0.000 0.586 294 G N -0.431 108.767 108.800 0.662 0.000 2.340 294 G HA2 0.408 4.368 3.960 0.000 0.000 0.299 294 G HA3 0.408 4.368 3.960 0.000 0.000 0.299 294 G C -1.594 173.528 174.900 0.370 0.000 1.291 294 G CA -0.909 44.382 45.100 0.318 0.000 0.841 294 G HN -0.139 nan 8.290 nan 0.000 0.500 295 M N 0.369 120.094 119.600 0.209 0.000 2.484 295 M HA 0.446 4.926 4.480 0.000 0.000 0.289 295 M C -0.938 175.412 176.300 0.083 0.000 1.206 295 M CA -0.531 54.857 55.300 0.146 0.000 0.892 295 M CB 2.238 34.889 32.600 0.085 0.000 1.712 295 M HN 0.406 nan 8.290 nan 0.000 0.462 296 I N 1.547 122.132 120.570 0.026 0.000 2.301 296 I HA 0.218 4.388 4.170 0.000 0.000 0.292 296 I C 0.306 176.365 176.117 -0.095 0.000 1.046 296 I CA -0.152 61.130 61.300 -0.031 0.000 1.282 296 I CB 1.196 39.167 38.000 -0.049 0.000 1.409 296 I HN 0.596 nan 8.210 nan 0.000 0.484 297 S N 6.270 121.888 115.700 -0.136 0.000 2.449 297 S HA 0.495 4.965 4.470 0.000 0.000 0.310 297 S C -0.691 173.753 174.600 -0.259 0.000 1.096 297 S CA -0.476 57.596 58.200 -0.213 0.000 1.095 297 S CB 0.575 63.589 63.200 -0.310 0.000 1.007 297 S HN 0.685 nan 8.310 nan 0.000 0.474 298 C N 5.307 124.503 119.300 -0.172 0.000 2.319 298 C HA 0.591 5.051 4.460 0.000 0.000 0.323 298 C C -0.154 175.029 174.990 0.323 0.000 1.277 298 C CA -0.783 58.209 59.018 -0.043 0.000 1.517 298 C CB -0.635 26.963 27.740 -0.237 0.000 2.206 298 C HN 0.946 nan 8.230 nan 0.000 0.486 299 H N 1.346 120.596 119.070 0.299 0.000 2.622 299 H HA 0.481 5.037 4.556 0.000 0.000 0.363 299 H C -0.531 174.847 175.328 0.083 0.000 1.151 299 H CA -0.558 55.619 56.048 0.215 0.000 1.184 299 H CB 1.771 31.575 29.762 0.071 0.000 1.643 299 H HN 0.604 nan 8.280 nan 0.000 0.531 300 N N 1.102 119.764 118.700 -0.063 0.000 2.229 300 N HA 0.100 4.840 4.740 0.000 0.000 0.298 300 N C 0.139 175.562 175.510 -0.145 0.000 1.114 300 N CA -0.576 52.292 53.050 -0.302 0.000 0.776 300 N CB 2.017 39.974 38.487 -0.883 0.000 1.501 300 N HN 0.434 nan 8.380 nan 0.000 0.474 301 L N 1.468 122.628 121.223 -0.105 0.000 2.046 301 L HA 0.090 4.430 4.340 0.000 0.000 0.208 301 L C 0.601 177.427 176.870 -0.074 0.000 1.077 301 L CA 1.598 56.403 54.840 -0.058 0.000 0.747 301 L CB -0.449 41.572 42.059 -0.062 0.000 0.896 301 L HN 0.798 nan 8.230 nan 0.000 0.432 302 T N -3.252 111.230 114.554 -0.121 0.000 2.940 302 T HA 0.555 4.905 4.350 0.000 0.000 0.288 302 T C -2.671 171.968 174.700 -0.101 0.000 1.033 302 T CA -2.335 59.694 62.100 -0.119 0.000 1.033 302 T CB 1.227 70.026 68.868 -0.114 0.000 1.079 302 T HN -0.191 nan 8.240 nan 0.000 0.496 303 P HA 0.232 nan 4.420 nan 0.000 0.263 303 P C -0.504 176.766 177.300 -0.050 0.000 1.175 303 P CA 0.088 63.176 63.100 -0.020 0.000 0.761 303 P CB 0.275 31.985 31.700 0.017 0.000 0.794 304 R N 2.841 123.322 120.500 -0.032 0.000 2.579 304 R HA 0.439 4.779 4.340 0.000 0.000 0.260 304 R C -1.925 174.503 176.300 0.214 0.000 1.103 304 R CA -0.683 55.432 56.100 0.025 0.000 0.942 304 R CB 0.831 31.031 30.300 -0.165 0.000 1.251 304 R HN 0.350 nan 8.270 nan 0.000 0.450 305 F N 4.256 124.250 119.950 0.074 0.000 2.425 305 F HA 0.657 5.185 4.527 0.000 0.000 0.331 305 F C -0.990 174.888 175.800 0.130 0.000 1.085 305 F CA -0.572 57.470 58.000 0.070 0.000 1.028 305 F CB 1.625 40.635 39.000 0.016 0.000 1.177 305 F HN 0.152 nan 8.300 nan 0.000 0.487 306 V N 4.768 124.213 119.914 -0.782 0.000 2.531 306 V HA 0.287 4.407 4.120 0.000 0.000 0.301 306 V C -0.297 175.195 176.094 -1.002 0.000 1.034 306 V CA -0.850 61.085 62.300 -0.608 0.000 0.865 306 V CB 1.471 33.058 31.823 -0.393 0.000 0.995 306 V HN 0.896 nan 8.190 nan 0.000 0.424 307 S N 3.875 119.281 115.700 -0.490 0.000 2.589 307 S HA 0.125 4.595 4.470 0.000 0.000 0.265 307 S C 0.971 175.525 174.600 -0.076 0.000 1.342 307 S CA 0.152 58.242 58.200 -0.182 0.000 1.005 307 S CB 0.388 63.613 63.200 0.041 0.000 0.909 307 S HN 0.685 nan 8.310 nan 0.000 0.555 308 Y N 1.627 121.928 120.300 0.002 0.000 2.165 308 Y HA -0.138 4.412 4.550 0.000 0.000 0.286 308 Y C 2.227 178.133 175.900 0.010 0.000 1.155 308 Y CA 2.427 60.541 58.100 0.024 0.000 1.164 308 Y CB -0.476 38.041 38.460 0.095 0.000 0.978 308 Y HN 0.848 nan 8.280 nan 0.000 0.513 309 E N -0.856 119.433 120.200 0.149 0.000 2.106 309 E HA -0.147 4.203 4.350 0.000 0.000 0.192 309 E C 2.252 178.875 176.600 0.038 0.000 0.984 309 E CA 1.413 57.870 56.400 0.096 0.000 0.806 309 E CB -0.381 29.374 29.700 0.092 0.000 0.750 309 E HN 0.307 nan 8.360 nan 0.000 0.458 310 V N 1.099 120.991 119.914 -0.037 0.000 2.407 310 V HA -0.246 3.874 4.120 0.000 0.000 0.248 310 V C 2.100 178.178 176.094 -0.027 0.000 1.055 310 V CA 1.764 64.071 62.300 0.011 0.000 1.049 310 V CB -0.422 31.357 31.823 -0.073 0.000 0.662 310 V HN 0.217 nan 8.190 nan 0.000 0.455 311 R N -0.221 120.189 120.500 -0.150 0.000 2.092 311 R HA -0.164 4.176 4.340 0.000 0.000 0.231 311 R C 2.348 178.529 176.300 -0.198 0.000 1.119 311 R CA 1.412 57.383 56.100 -0.214 0.000 0.970 311 R CB -0.348 29.776 30.300 -0.294 0.000 0.864 311 R HN 0.597 nan 8.270 nan 0.000 0.440 312 Q N 0.197 119.870 119.800 -0.211 0.000 2.170 312 Q HA -0.093 4.247 4.340 0.000 0.000 0.203 312 Q C 2.142 178.121 176.000 -0.035 0.000 0.976 312 Q CA 1.410 57.130 55.803 -0.139 0.000 0.858 312 Q CB -0.070 28.614 28.738 -0.089 0.000 0.907 312 Q HN 0.363 nan 8.270 nan 0.000 0.433 313 A N 0.348 123.193 122.820 0.042 0.000 1.873 313 A HA -0.171 4.149 4.320 0.000 0.000 0.215 313 A C 2.327 179.891 177.584 -0.032 0.000 1.186 313 A CA 1.171 53.241 52.037 0.055 0.000 0.616 313 A CB -0.925 18.209 19.000 0.222 0.000 0.823 313 A HN 0.502 nan 8.150 nan 0.000 0.442 314 C N -0.505 118.767 119.300 -0.046 0.000 2.403 314 C HA -0.137 4.323 4.460 0.000 0.000 0.277 314 C C 2.637 177.577 174.990 -0.084 0.000 1.248 314 C CA 1.347 60.314 59.018 -0.086 0.000 1.762 314 C CB -1.305 26.362 27.740 -0.122 0.000 2.014 314 C HN 0.775 nan 8.230 nan 0.000 0.486 315 E N 0.383 120.534 120.200 -0.082 0.000 2.072 315 E HA -0.189 4.161 4.350 0.000 0.000 0.190 315 E C 2.076 178.645 176.600 -0.053 0.000 0.982 315 E CA 0.799 57.158 56.400 -0.069 0.000 0.803 315 E CB -0.179 29.475 29.700 -0.077 0.000 0.755 315 E HN 0.483 nan 8.360 nan 0.000 0.453 316 L N 1.367 122.558 121.223 -0.054 0.000 1.990 316 L HA -0.203 4.137 4.340 0.000 0.000 0.213 316 L C 2.151 178.987 176.870 -0.057 0.000 1.072 316 L CA 1.695 56.503 54.840 -0.053 0.000 0.755 316 L CB -0.534 41.490 42.059 -0.057 0.000 0.889 316 L HN 0.242 nan 8.230 nan 0.000 0.432 317 I N -0.487 120.042 120.570 -0.068 0.000 2.208 317 I HA -0.352 3.818 4.170 0.000 0.000 0.245 317 I C 2.565 178.649 176.117 -0.054 0.000 1.097 317 I CA 1.372 62.630 61.300 -0.070 0.000 1.363 317 I CB -0.589 37.357 38.000 -0.089 0.000 1.051 317 I HN 0.412 nan 8.210 nan 0.000 0.413 318 A N -0.041 122.749 122.820 -0.050 0.000 1.902 318 A HA -0.259 4.061 4.320 0.000 0.000 0.217 318 A C 2.243 179.812 177.584 -0.025 0.000 1.181 318 A CA 1.578 53.593 52.037 -0.036 0.000 0.623 318 A CB -0.610 18.372 19.000 -0.030 0.000 0.818 318 A HN 0.474 nan 8.150 nan 0.000 0.443 319 Q N -0.525 119.263 119.800 -0.019 0.000 2.124 319 Q HA -0.100 4.240 4.340 0.000 0.000 0.202 319 Q C 2.103 178.115 176.000 0.020 0.000 0.977 319 Q CA 1.580 57.383 55.803 -0.001 0.000 0.850 319 Q CB -0.310 28.422 28.738 -0.011 0.000 0.901 319 Q HN 0.504 nan 8.270 nan 0.000 0.429 320 V N 0.869 120.784 119.914 0.002 0.000 2.358 320 V HA -0.229 3.891 4.120 0.000 0.000 0.246 320 V C 2.123 178.256 176.094 0.065 0.000 1.047 320 V CA 1.230 63.551 62.300 0.035 0.000 1.035 320 V CB -0.505 31.315 31.823 -0.006 0.000 0.658 320 V HN 0.308 nan 8.190 nan 0.000 0.452 321 L N 0.409 121.632 121.223 -0.000 0.000 2.012 321 L HA -0.188 4.152 4.340 0.000 0.000 0.210 321 L C 2.496 179.309 176.870 -0.095 0.000 1.073 321 L CA 2.649 57.462 54.840 -0.045 0.000 0.748 321 L CB -1.199 40.820 42.059 -0.066 0.000 0.891 321 L HN 0.374 nan 8.230 nan 0.000 0.431 322 T N -0.734 113.770 114.554 -0.084 0.000 2.665 322 T HA -0.305 4.046 4.350 0.000 0.000 0.268 322 T C 1.516 176.176 174.700 -0.066 0.000 1.035 322 T CA 1.885 63.907 62.100 -0.130 0.000 1.151 322 T CB -0.765 68.076 68.868 -0.044 0.000 0.862 322 T HN 0.640 nan 8.240 nan 0.000 0.438 323 W N 1.659 122.882 121.300 -0.128 0.000 2.338 323 W HA -0.212 4.448 4.660 0.000 0.000 0.304 323 W C 2.203 178.659 176.519 -0.106 0.000 1.212 323 W CA 1.590 58.875 57.345 -0.100 0.000 1.264 323 W CB -0.305 29.112 29.460 -0.072 0.000 1.142 323 W HN 0.260 nan 8.180 nan 0.000 0.512 324 Q N 0.690 120.453 119.800 -0.060 0.000 2.172 324 Q HA -0.119 4.221 4.340 0.000 0.000 0.200 324 Q C 2.143 178.003 176.000 -0.235 0.000 0.964 324 Q CA 1.884 57.595 55.803 -0.153 0.000 0.855 324 Q CB -0.706 28.022 28.738 -0.016 0.000 0.918 324 Q HN 0.398 nan 8.270 nan 0.000 0.444 325 I N -0.396 120.009 120.570 -0.275 0.000 2.151 325 I HA -0.309 3.862 4.170 0.000 0.000 0.243 325 I C 2.101 178.039 176.117 -0.298 0.000 1.080 325 I CA 1.469 62.566 61.300 -0.338 0.000 1.339 325 I CB -0.682 36.932 38.000 -0.644 0.000 1.039 325 I HN 0.407 nan 8.210 nan 0.000 0.409 326 G N 0.183 108.766 108.800 -0.361 0.000 2.421 326 G HA2 -0.199 3.761 3.960 0.000 0.000 0.216 326 G HA3 -0.199 3.761 3.960 0.000 0.000 0.216 326 G C 1.686 176.359 174.900 -0.379 0.000 1.171 326 G CA 1.024 45.908 45.100 -0.360 0.000 0.775 326 G HN 0.270 nan 8.290 nan 0.000 0.543 327 V N 0.970 120.579 119.914 -0.508 0.000 2.332 327 V HA -0.172 3.948 4.120 0.000 0.000 0.248 327 V C 2.904 178.872 176.094 -0.210 0.000 1.055 327 V CA 1.580 63.647 62.300 -0.389 0.000 1.038 327 V CB -0.482 31.117 31.823 -0.372 0.000 0.651 327 V HN 0.335 nan 8.190 nan 0.000 0.450 328 L N -0.650 120.469 121.223 -0.174 0.000 2.044 328 L HA -0.156 4.184 4.340 0.000 0.000 0.205 328 L C 2.580 179.404 176.870 -0.076 0.000 1.075 328 L CA 1.583 56.364 54.840 -0.097 0.000 0.747 328 L CB -0.558 41.460 42.059 -0.070 0.000 0.903 328 L HN 0.320 nan 8.230 nan 0.000 0.435 329 E N 0.121 120.271 120.200 -0.084 0.000 2.033 329 E HA -0.314 4.036 4.350 0.000 0.000 0.199 329 E C 2.055 178.620 176.600 -0.059 0.000 1.011 329 E CA 1.801 58.171 56.400 -0.050 0.000 0.815 329 E CB 0.015 29.691 29.700 -0.040 0.000 0.755 329 E HN 0.279 nan 8.360 nan 0.000 0.451 330 E N 0.122 120.266 120.200 -0.094 0.000 2.118 330 E HA -0.199 4.151 4.350 0.000 0.000 0.195 330 E C 1.752 178.315 176.600 -0.061 0.000 0.992 330 E CA 1.323 57.674 56.400 -0.081 0.000 0.804 330 E CB -0.220 29.413 29.700 -0.112 0.000 0.741 330 E HN 0.306 nan 8.360 nan 0.000 0.458 331 A N 0.313 123.094 122.820 -0.064 0.000 1.978 331 A HA -0.238 4.082 4.320 0.000 0.000 0.220 331 A C 1.973 179.539 177.584 -0.029 0.000 1.170 331 A CA 1.806 53.817 52.037 -0.044 0.000 0.636 331 A CB -0.500 18.474 19.000 -0.043 0.000 0.810 331 A HN 0.341 nan 8.150 nan 0.000 0.448 332 E N -0.171 120.013 120.200 -0.027 0.000 2.072 332 E HA 0.010 4.360 4.350 0.000 0.000 0.190 332 E C 1.287 177.877 176.600 -0.016 0.000 0.982 332 E CA 0.804 57.194 56.400 -0.017 0.000 0.803 332 E CB -0.282 29.411 29.700 -0.011 0.000 0.755 332 E HN 0.873 nan 8.360 nan 0.000 0.453 333 I N 0.000 120.559 120.570 -0.019 0.000 2.984 333 I HA 0.000 4.170 4.170 0.000 0.000 0.288 333 I CA 0.000 61.290 61.300 -0.016 0.000 1.566 333 I CB 0.000 37.990 38.000 -0.016 0.000 1.214 333 I HN 0.000 nan 8.210 nan 0.000 0.494