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 3f98_1_C DATA FIRST_RESID 49 DATA SEQUENCE ASFGQTKIPR GNGPYSVGCT DLMFDHTNKG TFLRLYYPSQ DNDRLDTLWI DATA SEQUENCE PNKEYFWGLS KFLGTHWLMG NILRLLFGSM TTPANWNSPL RPGEKYPLVV DATA SEQUENCE FSHGLGAFRT LYSAIGIDLA SHGFIVAAVE HRDRSASATY YFKDQSAAEI DATA SEQUENCE GDKSWLYLRT LKQEEETHIR NEQVRQRAKE CSQALSLILD IDHGKPVKNA DATA SEQUENCE LDLKFDMEQL KDSIDREKIA VIGHSFGGAT VIQTLSEDQR FRCGIALDAW DATA SEQUENCE MFPLGDEVYS RIPQPLFFIN SEYFQYPANI IKMKKCYSPD KERKMITIRG DATA SEQUENCE SVHQNFADFT FATGKIIGHM LKLKGDIDSN VAIDLSNKAS LAFLQKHLGL DATA SEQUENCE HKDFDQWDCL IEGDDENLIP GTNINTT 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 49 A HA 0.000 nan 4.320 nan 0.000 0.244 49 A C 0.000 177.687 177.584 0.172 0.000 1.274 49 A CA 0.000 52.104 52.037 0.112 0.000 0.836 49 A CB 0.000 19.042 19.000 0.070 0.000 0.831 50 S N 0.511 116.256 115.700 0.075 0.000 2.592 50 S HA 0.682 5.152 4.470 0.000 0.000 0.271 50 S C -0.498 174.154 174.600 0.086 0.000 1.326 50 S CA 0.493 58.669 58.200 -0.040 0.000 1.024 50 S CB 0.226 63.371 63.200 -0.092 0.000 0.921 50 S HN 0.973 nan 8.310 nan 0.000 0.527 51 F N -1.626 118.305 119.950 -0.032 0.000 2.668 51 F HA 0.726 5.253 4.527 0.000 0.000 0.309 51 F C 0.111 175.883 175.800 -0.046 0.000 1.117 51 F CA -1.473 56.508 58.000 -0.032 0.000 0.951 51 F CB 0.386 39.372 39.000 -0.024 0.000 1.323 51 F HN 0.611 nan 8.300 nan 0.000 0.451 52 G N 0.737 109.618 108.800 0.134 0.000 2.432 52 G HA2 0.436 4.396 3.960 0.000 0.000 0.239 52 G HA3 0.436 4.396 3.960 0.000 0.000 0.239 52 G C -0.539 174.395 174.900 0.058 0.000 1.291 52 G CA -0.137 44.977 45.100 0.022 0.000 0.863 52 G HN 0.871 nan 8.290 nan 0.000 0.560 53 Q N -0.226 119.543 119.800 -0.051 0.000 2.477 53 Q HA 0.100 4.440 4.340 0.000 0.000 0.197 53 Q C 0.934 176.900 176.000 -0.058 0.000 0.706 53 Q CA 0.496 56.283 55.803 -0.027 0.000 0.900 53 Q CB 0.759 29.446 28.738 -0.084 0.000 1.285 53 Q HN 0.695 nan 8.270 nan 0.000 0.504 54 T N -1.474 113.009 114.554 -0.119 0.000 2.950 54 T HA 0.414 4.764 4.350 0.000 0.000 0.288 54 T C 0.467 175.058 174.700 -0.181 0.000 1.035 54 T CA -0.806 61.209 62.100 -0.141 0.000 1.028 54 T CB 2.134 70.897 68.868 -0.175 0.000 1.109 54 T HN -0.052 nan 8.240 nan 0.000 0.514 55 K N 0.005 120.294 120.400 -0.184 0.000 2.057 55 K HA 0.087 4.407 4.320 0.000 0.000 0.207 55 K C 0.570 176.970 176.600 -0.332 0.000 1.049 55 K CA 0.989 57.163 56.287 -0.187 0.000 0.931 55 K CB -0.324 32.089 32.500 -0.145 0.000 0.714 55 K HN 0.559 nan 8.250 nan 0.000 0.440 56 I N 3.754 124.053 120.570 -0.452 0.000 2.471 56 I HA 0.034 4.204 4.170 0.000 0.000 0.286 56 I C -2.086 173.650 176.117 -0.635 0.000 1.079 56 I CA -2.237 58.654 61.300 -0.683 0.000 1.398 56 I CB 0.638 38.285 38.000 -0.589 0.000 1.403 56 I HN -0.023 nan 8.210 nan 0.000 0.530 57 P HA 0.111 nan 4.420 nan 0.000 0.271 57 P C -0.656 176.409 177.300 -0.392 0.000 1.216 57 P CA -0.264 62.511 63.100 -0.543 0.000 0.776 57 P CB 0.553 31.911 31.700 -0.569 0.000 0.881 58 R N 1.096 121.416 120.500 -0.300 0.000 2.738 58 R HA 0.280 4.621 4.340 0.000 0.000 0.268 58 R C 1.176 177.341 176.300 -0.226 0.000 1.062 58 R CA -0.041 55.910 56.100 -0.248 0.000 1.158 58 R CB -0.014 30.144 30.300 -0.236 0.000 1.046 58 R HN 0.570 nan 8.270 nan 0.000 0.493 59 G N 0.480 109.162 108.800 -0.196 0.000 2.491 59 G HA2 -0.090 3.870 3.960 0.000 0.000 0.238 59 G HA3 -0.090 3.870 3.960 0.000 0.000 0.238 59 G C 0.184 174.981 174.900 -0.171 0.000 1.277 59 G CA -0.390 44.609 45.100 -0.168 0.000 0.851 59 G HN 0.710 nan 8.290 nan 0.000 0.573 60 N N 0.351 118.970 118.700 -0.134 0.000 2.412 60 N HA 0.100 4.840 4.740 0.000 0.000 0.184 60 N C 1.436 176.785 175.510 -0.268 0.000 1.101 60 N CA 0.113 53.096 53.050 -0.111 0.000 0.881 60 N CB 0.415 38.918 38.487 0.028 0.000 0.969 60 N HN 0.572 nan 8.380 nan 0.000 0.459 61 G N 1.111 109.505 108.800 -0.676 0.000 2.588 61 G HA2 0.149 4.110 3.960 0.000 0.000 0.281 61 G HA3 0.149 4.110 3.960 0.000 0.000 0.281 61 G C -1.495 173.139 174.900 -0.442 0.000 1.236 61 G CA -0.852 43.690 45.100 -0.931 0.000 0.969 61 G HN -0.050 nan 8.290 nan 0.000 0.504 62 P HA 0.023 nan 4.420 nan 0.000 0.233 62 P C -0.557 176.555 177.300 -0.313 0.000 1.167 62 P CA 0.641 63.499 63.100 -0.403 0.000 0.770 62 P CB 0.167 31.569 31.700 -0.497 0.000 0.837 63 Y N 0.093 120.368 120.300 -0.042 0.000 2.334 63 Y HA 0.330 4.880 4.550 0.000 0.000 0.328 63 Y C 1.377 177.247 175.900 -0.050 0.000 1.130 63 Y CA -1.364 56.724 58.100 -0.020 0.000 1.163 63 Y CB 0.434 38.895 38.460 0.002 0.000 1.207 63 Y HN -0.241 nan 8.280 nan 0.000 0.471 64 S N 1.104 116.891 115.700 0.145 0.000 2.584 64 S HA 0.430 4.900 4.470 0.000 0.000 0.270 64 S C -0.458 174.158 174.600 0.026 0.000 1.346 64 S CA -0.631 57.598 58.200 0.049 0.000 1.018 64 S CB 0.597 63.822 63.200 0.041 0.000 0.899 64 S HN 0.367 nan 8.310 nan 0.000 0.542 65 V N 1.374 121.264 119.914 -0.041 0.000 2.540 65 V HA 0.676 4.796 4.120 0.000 0.000 0.302 65 V C 0.669 176.629 176.094 -0.223 0.000 1.035 65 V CA -0.616 61.610 62.300 -0.122 0.000 0.873 65 V CB 1.667 33.434 31.823 -0.093 0.000 0.992 65 V HN 0.967 nan 8.190 nan 0.000 0.428 66 G N 1.491 109.945 108.800 -0.576 0.000 2.491 66 G HA2 0.604 4.565 3.960 0.000 0.000 0.327 66 G HA3 0.604 4.565 3.960 0.000 0.000 0.327 66 G C -1.061 173.239 174.900 -1.000 0.000 1.189 66 G CA -0.499 44.133 45.100 -0.779 0.000 0.956 66 G HN 0.912 nan 8.290 nan 0.000 0.491 67 C N -0.356 118.655 119.300 -0.481 0.000 2.985 67 C HA 0.871 5.332 4.460 0.000 0.000 0.332 67 C C -0.176 174.649 174.990 -0.274 0.000 1.164 67 C CA -0.095 58.771 59.018 -0.254 0.000 1.347 67 C CB 0.934 28.695 27.740 0.035 0.000 1.764 67 C HN 1.041 nan 8.230 nan 0.000 0.489 68 T N 2.534 116.877 114.554 -0.351 0.000 2.787 68 T HA 0.580 4.930 4.350 0.000 0.000 0.297 68 T C -2.044 172.501 174.700 -0.259 0.000 1.221 68 T CA -0.209 61.499 62.100 -0.653 0.000 1.006 68 T CB 1.785 70.204 68.868 -0.748 0.000 1.328 68 T HN 0.775 nan 8.240 nan 0.000 0.509 69 D N 1.321 121.661 120.400 -0.100 0.000 2.342 69 D HA 0.627 5.268 4.640 0.000 0.000 0.243 69 D C -1.163 175.221 176.300 0.139 0.000 1.019 69 D CA -0.277 53.805 54.000 0.136 0.000 0.864 69 D CB 2.205 43.247 40.800 0.404 0.000 1.315 69 D HN 0.361 nan 8.370 nan 0.000 0.468 70 L N 1.690 123.034 121.223 0.202 0.000 2.438 70 L HA 0.561 4.901 4.340 0.000 0.000 0.270 70 L C -1.594 175.460 176.870 0.306 0.000 0.972 70 L CA -0.405 54.553 54.840 0.197 0.000 0.831 70 L CB 1.745 43.872 42.059 0.112 0.000 1.273 70 L HN 0.382 nan 8.230 nan 0.000 0.405 71 M N 6.064 125.802 119.600 0.230 0.000 2.142 71 M HA 0.560 5.040 4.480 0.000 0.000 0.299 71 M C -2.207 174.236 176.300 0.238 0.000 0.960 71 M CA -0.522 54.870 55.300 0.153 0.000 0.920 71 M CB 1.246 33.769 32.600 -0.127 0.000 1.541 71 M HN 0.709 nan 8.290 nan 0.000 0.429 72 F N 5.087 125.061 119.950 0.041 0.000 2.623 72 F HA 0.339 4.866 4.527 0.000 0.000 0.323 72 F C -0.712 175.092 175.800 0.007 0.000 1.158 72 F CA -0.692 57.325 58.000 0.028 0.000 1.030 72 F CB 1.083 40.101 39.000 0.029 0.000 1.280 72 F HN 0.735 nan 8.300 nan 0.000 0.474 73 D N 3.328 123.286 120.400 -0.737 0.000 2.325 73 D HA 0.000 4.640 4.640 0.000 0.000 0.262 73 D C 1.315 177.454 176.300 -0.269 0.000 1.263 73 D CA 0.480 54.019 54.000 -0.769 0.000 1.020 73 D CB -0.040 40.282 40.800 -0.796 0.000 1.117 73 D HN 0.700 nan 8.370 nan 0.000 0.545 74 H N -2.565 116.438 119.070 -0.111 0.000 2.547 74 H HA 0.061 4.617 4.556 0.000 0.000 0.266 74 H C 0.326 175.737 175.328 0.139 0.000 0.988 74 H CA 0.571 56.673 56.048 0.090 0.000 1.147 74 H CB -0.851 28.969 29.762 0.097 0.000 1.365 74 H HN 0.442 nan 8.280 nan 0.000 0.589 75 T N 0.111 114.406 114.554 -0.433 0.000 2.824 75 T HA 0.019 4.369 4.350 0.000 0.000 0.277 75 T C 1.407 175.973 174.700 -0.223 0.000 0.975 75 T CA -0.328 61.608 62.100 -0.274 0.000 0.966 75 T CB 1.141 69.771 68.868 -0.396 0.000 1.054 75 T HN 0.340 nan 8.240 nan 0.000 0.533 76 N N 0.387 118.819 118.700 -0.445 0.000 2.585 76 N HA -0.092 4.648 4.740 0.000 0.000 0.188 76 N C 0.838 176.140 175.510 -0.346 0.000 1.102 76 N CA 0.625 53.256 53.050 -0.699 0.000 0.920 76 N CB -0.239 37.560 38.487 -1.146 0.000 0.963 76 N HN 0.517 nan 8.380 nan 0.000 0.447 77 K N -0.235 120.011 120.400 -0.257 0.000 2.374 77 K HA 0.251 4.571 4.320 0.000 0.000 0.202 77 K C 0.938 177.449 176.600 -0.148 0.000 1.040 77 K CA 0.007 56.191 56.287 -0.172 0.000 1.085 77 K CB 0.790 33.200 32.500 -0.150 0.000 0.873 77 K HN 0.240 nan 8.250 nan 0.000 0.539 78 G N 0.657 109.350 108.800 -0.179 0.000 2.621 78 G HA2 0.143 4.103 3.960 0.000 0.000 0.271 78 G HA3 0.143 4.103 3.960 0.000 0.000 0.271 78 G C -0.481 174.388 174.900 -0.053 0.000 1.236 78 G CA -0.131 44.875 45.100 -0.156 0.000 0.958 78 G HN -0.039 nan 8.290 nan 0.000 0.512 79 T N 0.533 115.093 114.554 0.009 0.000 2.806 79 T HA 0.435 4.785 4.350 0.000 0.000 0.290 79 T C -1.310 173.498 174.700 0.179 0.000 0.966 79 T CA 0.106 62.261 62.100 0.092 0.000 1.060 79 T CB 0.795 69.733 68.868 0.116 0.000 0.927 79 T HN 0.261 nan 8.240 nan 0.000 0.485 80 F N 5.840 125.773 119.950 -0.029 0.000 2.507 80 F HA 0.707 5.234 4.527 0.000 0.000 0.328 80 F C -1.476 174.310 175.800 -0.023 0.000 1.136 80 F CA -2.163 55.813 58.000 -0.041 0.000 0.930 80 F CB 0.776 39.707 39.000 -0.115 0.000 1.166 80 F HN 0.438 nan 8.300 nan 0.000 0.436 81 L N 3.429 124.721 121.223 0.116 0.000 2.465 81 L HA 0.706 5.047 4.340 0.000 0.000 0.257 81 L C -1.358 175.441 176.870 -0.118 0.000 0.988 81 L CA -1.090 53.702 54.840 -0.080 0.000 0.827 81 L CB 2.048 44.115 42.059 0.013 0.000 1.397 81 L HN 0.627 nan 8.230 nan 0.000 0.410 82 R N 1.817 122.213 120.500 -0.174 0.000 2.393 82 R HA 0.732 5.073 4.340 0.000 0.000 0.310 82 R C -1.594 174.528 176.300 -0.296 0.000 0.968 82 R CA -0.609 55.358 56.100 -0.222 0.000 0.867 82 R CB 1.217 31.358 30.300 -0.265 0.000 1.124 82 R HN 0.871 nan 8.270 nan 0.000 0.450 83 L N 5.506 126.541 121.223 -0.314 0.000 2.307 83 L HA 0.454 4.794 4.340 0.000 0.000 0.284 83 L C -1.298 175.366 176.870 -0.344 0.000 1.023 83 L CA -0.829 53.888 54.840 -0.205 0.000 0.810 83 L CB 1.116 43.107 42.059 -0.113 0.000 1.231 83 L HN 0.750 nan 8.230 nan 0.000 0.423 84 Y N 3.809 124.140 120.300 0.051 0.000 2.409 84 Y HA 0.563 5.113 4.550 0.000 0.000 0.339 84 Y C -0.435 175.468 175.900 0.005 0.000 1.033 84 Y CA -0.718 57.333 58.100 -0.082 0.000 1.094 84 Y CB 1.600 40.010 38.460 -0.083 0.000 1.210 84 Y HN 0.427 nan 8.280 nan 0.000 0.456 85 Y N -0.381 119.962 120.300 0.070 0.000 2.624 85 Y HA 0.688 5.238 4.550 0.000 0.000 0.334 85 Y C -3.489 172.369 175.900 -0.071 0.000 1.155 85 Y CA -3.773 54.306 58.100 -0.035 0.000 1.046 85 Y CB 0.897 39.317 38.460 -0.067 0.000 1.316 85 Y HN 0.250 nan 8.280 nan 0.000 0.457 86 P HA 0.228 nan 4.420 nan 0.000 0.271 86 P C -0.556 176.774 177.300 0.051 0.000 1.220 86 P CA 0.166 63.188 63.100 -0.130 0.000 0.768 86 P CB 1.107 32.495 31.700 -0.519 0.000 0.848 87 S N 1.753 117.485 115.700 0.053 0.000 2.671 87 S HA 0.398 4.868 4.470 0.000 0.000 0.299 87 S C 0.767 175.424 174.600 0.095 0.000 1.116 87 S CA -0.376 57.907 58.200 0.139 0.000 0.912 87 S CB 2.037 65.316 63.200 0.132 0.000 1.130 87 S HN 0.294 nan 8.310 nan 0.000 0.501 88 Q N 0.250 120.114 119.800 0.107 0.000 2.134 88 Q HA 0.167 4.507 4.340 0.000 0.000 0.195 88 Q C -0.604 175.445 176.000 0.081 0.000 0.958 88 Q CA 0.956 56.811 55.803 0.086 0.000 0.840 88 Q CB -0.035 28.748 28.738 0.076 0.000 0.918 88 Q HN 0.793 nan 8.270 nan 0.000 0.467 89 D N 0.427 120.876 120.400 0.082 0.000 2.414 89 D HA -0.017 4.623 4.640 0.000 0.000 0.242 89 D C 0.166 176.503 176.300 0.062 0.000 1.129 89 D CA 0.218 54.261 54.000 0.072 0.000 0.885 89 D CB 0.844 41.691 40.800 0.078 0.000 1.198 89 D HN 0.149 nan 8.370 nan 0.000 0.437 90 N N 0.916 119.647 118.700 0.053 0.000 2.210 90 N HA -0.065 4.676 4.740 0.000 0.000 0.203 90 N C 0.559 176.089 175.510 0.034 0.000 1.175 90 N CA 0.004 53.076 53.050 0.037 0.000 0.894 90 N CB 0.473 38.980 38.487 0.033 0.000 1.041 90 N HN 0.174 nan 8.380 nan 0.000 0.506 91 D N 0.929 121.358 120.400 0.048 0.000 2.127 91 D HA -0.168 4.472 4.640 0.000 0.000 0.190 91 D C 1.672 178.000 176.300 0.046 0.000 1.000 91 D CA 1.414 55.444 54.000 0.051 0.000 0.839 91 D CB 0.126 40.961 40.800 0.057 0.000 0.955 91 D HN 0.366 nan 8.370 nan 0.000 0.446 92 R N -0.324 120.209 120.500 0.054 0.000 2.128 92 R HA 0.220 4.560 4.340 0.000 0.000 0.211 92 R C 0.805 177.137 176.300 0.053 0.000 1.067 92 R CA -0.085 56.053 56.100 0.064 0.000 1.010 92 R CB 0.185 30.540 30.300 0.091 0.000 0.922 92 R HN 0.113 nan 8.270 nan 0.000 0.457 93 L N 3.185 124.434 121.223 0.042 0.000 3.762 93 L HA -0.202 4.138 4.340 0.000 0.000 0.460 93 L C -0.631 176.260 176.870 0.035 0.000 1.255 93 L CA 0.504 55.357 54.840 0.021 0.000 0.783 93 L CB -1.410 40.642 42.059 -0.012 0.000 1.600 93 L HN 0.454 nan 8.230 nan 0.000 0.862 94 D N -2.823 117.621 120.400 0.073 0.000 2.563 94 D HA 0.096 4.736 4.640 0.000 0.000 0.237 94 D C 0.437 176.759 176.300 0.038 0.000 1.282 94 D CA -0.203 53.834 54.000 0.063 0.000 0.816 94 D CB 0.309 41.161 40.800 0.088 0.000 1.066 94 D HN 0.135 nan 8.370 nan 0.000 0.501 95 T N 1.659 116.254 114.554 0.069 0.000 2.814 95 T HA 0.238 4.589 4.350 0.000 0.000 0.297 95 T C 0.043 174.706 174.700 -0.062 0.000 0.956 95 T CA -0.451 61.653 62.100 0.006 0.000 1.123 95 T CB 0.861 69.846 68.868 0.195 0.000 0.902 95 T HN 0.104 nan 8.240 nan 0.000 0.528 96 L N 4.225 125.317 121.223 -0.218 0.000 2.367 96 L HA 0.277 4.617 4.340 0.000 0.000 0.275 96 L C 0.608 177.505 176.870 0.046 0.000 1.129 96 L CA -0.290 54.503 54.840 -0.078 0.000 0.839 96 L CB 0.591 42.560 42.059 -0.150 0.000 1.133 96 L HN 0.816 nan 8.230 nan 0.000 0.453 97 W N 6.028 127.291 121.300 -0.063 0.000 2.408 97 W HA 0.122 4.782 4.660 0.000 0.000 0.311 97 W C 0.316 176.804 176.519 -0.052 0.000 1.190 97 W CA 0.617 57.924 57.345 -0.064 0.000 1.321 97 W CB 0.057 29.470 29.460 -0.078 0.000 1.143 97 W HN 0.320 nan 8.180 nan 0.000 0.501 98 I N 2.777 123.289 120.570 -0.098 0.000 2.464 98 I HA 0.165 4.335 4.170 0.000 0.000 0.277 98 I C -1.551 174.528 176.117 -0.063 0.000 1.040 98 I CA -1.628 59.488 61.300 -0.306 0.000 1.153 98 I CB 1.985 39.618 38.000 -0.611 0.000 1.274 98 I HN -0.196 nan 8.210 nan 0.000 0.469 99 P HA 0.115 nan 4.420 nan 0.000 0.257 99 P C -0.495 176.883 177.300 0.129 0.000 1.281 99 P CA 0.356 63.491 63.100 0.059 0.000 0.826 99 P CB 0.356 32.085 31.700 0.048 0.000 1.237 100 N N 0.392 119.190 118.700 0.164 0.000 2.308 100 N HA 0.068 4.808 4.740 0.000 0.000 0.283 100 N C 0.921 176.324 175.510 -0.178 0.000 1.105 100 N CA -0.497 52.556 53.050 0.005 0.000 0.840 100 N CB 2.390 40.884 38.487 0.012 0.000 1.633 100 N HN -0.069 nan 8.380 nan 0.000 0.476 101 K N 0.735 120.944 120.400 -0.318 0.000 2.152 101 K HA -0.137 4.184 4.320 0.000 0.000 0.206 101 K C 0.558 176.550 176.600 -1.013 0.000 1.048 101 K CA 1.584 57.606 56.287 -0.441 0.000 0.933 101 K CB 0.060 32.229 32.500 -0.552 0.000 0.721 101 K HN 0.358 nan 8.250 nan 0.000 0.447 102 E N 0.575 119.912 120.200 -1.438 0.000 2.204 102 E HA -0.140 4.211 4.350 0.000 0.000 0.195 102 E C 1.575 177.650 176.600 -0.876 0.000 0.990 102 E CA 1.174 56.619 56.400 -1.590 0.000 0.821 102 E CB -0.319 27.763 29.700 -2.697 0.000 0.750 102 E HN 0.424 nan 8.360 nan 0.000 0.477 103 Y N -0.888 118.979 120.300 -0.722 0.000 2.224 103 Y HA -0.160 4.390 4.550 0.000 0.000 0.289 103 Y C 1.691 177.375 175.900 -0.360 0.000 1.146 103 Y CA 0.893 58.598 58.100 -0.659 0.000 1.182 103 Y CB -0.399 37.373 38.460 -1.146 0.000 0.983 103 Y HN 0.074 nan 8.280 nan 0.000 0.524 104 F N -2.291 117.665 119.950 0.009 0.000 2.206 104 F HA -0.186 4.341 4.527 0.001 0.000 0.298 104 F C 1.782 177.736 175.800 0.256 0.000 1.090 104 F CA 0.610 58.700 58.000 0.151 0.000 1.323 104 F CB -0.996 38.082 39.000 0.129 0.000 1.028 104 F HN 0.053 nan 8.300 nan 0.000 0.492 105 W N 0.678 122.059 121.300 0.135 0.000 2.335 105 W HA -0.051 4.609 4.660 0.000 0.000 0.311 105 W C 2.628 179.165 176.519 0.031 0.000 1.213 105 W CA 1.067 58.425 57.345 0.021 0.000 1.274 105 W CB -1.814 27.593 29.460 -0.088 0.000 1.148 105 W HN 0.065 nan 8.180 nan 0.000 0.498 106 G N 0.398 109.412 108.800 0.357 0.000 2.418 106 G HA2 -0.220 3.740 3.960 0.000 0.000 0.217 106 G HA3 -0.220 3.740 3.960 0.000 0.000 0.217 106 G C 1.691 176.801 174.900 0.350 0.000 1.158 106 G CA 1.055 46.391 45.100 0.392 0.000 0.771 106 G HN 0.212 nan 8.290 nan 0.000 0.545 107 L N 0.474 121.900 121.223 0.339 0.000 2.056 107 L HA -0.068 4.273 4.340 0.000 0.000 0.207 107 L C 3.114 180.160 176.870 0.292 0.000 1.078 107 L CA 1.245 56.295 54.840 0.350 0.000 0.749 107 L CB -0.401 41.840 42.059 0.302 0.000 0.901 107 L HN 0.343 nan 8.230 nan 0.000 0.433 108 S N -0.096 115.749 115.700 0.242 0.000 2.368 108 S HA -0.211 4.259 4.470 0.000 0.000 0.225 108 S C 2.011 176.683 174.600 0.120 0.000 1.030 108 S CA 1.448 59.740 58.200 0.152 0.000 0.999 108 S CB -0.016 63.255 63.200 0.118 0.000 0.844 108 S HN 0.319 nan 8.310 nan 0.000 0.459 109 K N -0.153 120.331 120.400 0.141 0.000 2.032 109 K HA -0.104 4.216 4.320 0.000 0.000 0.209 109 K C 1.864 178.571 176.600 0.178 0.000 1.048 109 K CA 1.664 58.021 56.287 0.117 0.000 0.927 109 K CB -0.470 32.081 32.500 0.085 0.000 0.712 109 K HN 0.467 nan 8.250 nan 0.000 0.441 110 F N 1.942 121.949 119.950 0.095 0.000 2.126 110 F HA -0.153 4.374 4.527 0.000 0.000 0.299 110 F C 1.632 177.461 175.800 0.048 0.000 1.096 110 F CA 1.357 59.410 58.000 0.087 0.000 1.255 110 F CB -0.256 38.813 39.000 0.116 0.000 0.997 110 F HN -0.095 nan 8.300 nan 0.000 0.479 111 L N -0.151 120.987 121.223 -0.141 0.000 2.376 111 L HA 0.097 4.437 4.340 0.000 0.000 0.219 111 L C 1.981 178.755 176.870 -0.160 0.000 1.133 111 L CA 0.824 55.509 54.840 -0.258 0.000 0.816 111 L CB -1.085 40.913 42.059 -0.103 0.000 0.933 111 L HN 0.453 nan 8.230 nan 0.000 0.449 112 G N 0.347 109.104 108.800 -0.072 0.000 2.148 112 G HA2 -0.310 3.650 3.960 0.000 0.000 0.254 112 G HA3 -0.310 3.650 3.960 0.000 0.000 0.254 112 G C 0.468 175.364 174.900 -0.007 0.000 0.981 112 G CA 0.505 45.583 45.100 -0.037 0.000 0.670 112 G HN 0.422 nan 8.290 nan 0.000 0.528 113 T N -2.156 112.401 114.554 0.005 0.000 2.788 113 T HA 0.476 4.826 4.350 0.000 0.000 0.287 113 T C 0.540 175.287 174.700 0.079 0.000 1.007 113 T CA -0.076 62.049 62.100 0.041 0.000 1.005 113 T CB 1.304 70.194 68.868 0.036 0.000 1.012 113 T HN 0.427 nan 8.240 nan 0.000 0.530 114 H N 0.401 119.484 119.070 0.021 0.000 2.897 114 H HA -0.065 4.491 4.556 0.000 0.000 0.347 114 H C 1.021 176.390 175.328 0.068 0.000 1.068 114 H CA 0.244 56.330 56.048 0.062 0.000 1.426 114 H CB 0.314 30.110 29.762 0.057 0.000 1.410 114 H HN 0.979 nan 8.280 nan 0.000 0.597 115 W N 5.548 126.452 121.300 -0.660 0.000 2.274 115 W HA -0.302 4.358 4.660 0.000 0.000 0.314 115 W C 1.275 177.646 176.519 -0.247 0.000 1.254 115 W CA 1.753 58.814 57.345 -0.475 0.000 1.265 115 W CB -0.730 28.387 29.460 -0.572 0.000 1.141 115 W HN 0.657 nan 8.180 nan 0.000 0.505 116 L N 0.476 121.233 121.223 -0.778 0.000 2.261 116 L HA -0.243 4.097 4.340 0.000 0.000 0.216 116 L C 2.602 179.240 176.870 -0.385 0.000 1.114 116 L CA 1.558 55.890 54.840 -0.846 0.000 0.777 116 L CB -0.678 41.132 42.059 -0.416 0.000 0.910 116 L HN 0.190 nan 8.230 nan 0.000 0.440 117 M N -0.180 119.317 119.600 -0.170 0.000 2.213 117 M HA -0.095 4.385 4.480 0.000 0.000 0.263 117 M C 2.028 178.318 176.300 -0.017 0.000 1.062 117 M CA 1.871 57.139 55.300 -0.054 0.000 1.105 117 M CB -0.880 31.731 32.600 0.018 0.000 1.385 117 M HN 0.135 nan 8.290 nan 0.000 0.417 118 G N 0.212 108.992 108.800 -0.033 0.000 2.446 118 G HA2 -0.263 3.697 3.960 0.000 0.000 0.217 118 G HA3 -0.263 3.697 3.960 0.000 0.000 0.217 118 G C 1.462 176.429 174.900 0.112 0.000 1.168 118 G CA 1.120 46.310 45.100 0.150 0.000 0.771 118 G HN 0.574 nan 8.290 nan 0.000 0.551 119 N N 0.572 119.220 118.700 -0.087 0.000 2.120 119 N HA -0.070 4.670 4.740 0.000 0.000 0.188 119 N C 2.278 177.709 175.510 -0.130 0.000 1.024 119 N CA 1.124 54.109 53.050 -0.108 0.000 0.852 119 N CB -0.116 38.227 38.487 -0.241 0.000 1.003 119 N HN 0.334 nan 8.380 nan 0.000 0.424 120 I N 1.522 122.016 120.570 -0.126 0.000 2.202 120 I HA -0.230 3.940 4.170 0.000 0.000 0.242 120 I C 2.290 178.342 176.117 -0.108 0.000 1.091 120 I CA 0.854 62.087 61.300 -0.112 0.000 1.368 120 I CB -0.284 37.669 38.000 -0.079 0.000 1.058 120 I HN 0.045 nan 8.210 nan 0.000 0.410 121 L N 0.273 121.496 121.223 -0.001 0.000 2.042 121 L HA -0.252 4.088 4.340 0.000 0.000 0.210 121 L C 2.794 179.477 176.870 -0.312 0.000 1.076 121 L CA 1.445 56.370 54.840 0.142 0.000 0.749 121 L CB -0.628 41.706 42.059 0.459 0.000 0.893 121 L HN 0.248 nan 8.230 nan 0.000 0.432 122 R N 0.499 120.613 120.500 -0.645 0.000 2.081 122 R HA -0.149 4.191 4.340 0.000 0.000 0.235 122 R C 2.330 178.304 176.300 -0.543 0.000 1.131 122 R CA 1.254 56.677 56.100 -1.127 0.000 0.960 122 R CB -0.160 29.775 30.300 -0.608 0.000 0.856 122 R HN 0.313 nan 8.270 nan 0.000 0.436 123 L N 0.483 121.512 121.223 -0.324 0.000 2.093 123 L HA -0.171 4.170 4.340 0.000 0.000 0.208 123 L C 2.356 179.071 176.870 -0.258 0.000 1.085 123 L CA 1.045 55.749 54.840 -0.227 0.000 0.755 123 L CB -0.301 41.657 42.059 -0.167 0.000 0.904 123 L HN 0.235 nan 8.230 nan 0.000 0.435 124 L N -1.672 119.326 121.223 -0.375 0.000 2.109 124 L HA -0.125 4.215 4.340 0.000 0.000 0.207 124 L C 1.579 178.081 176.870 -0.614 0.000 1.086 124 L CA 1.239 55.704 54.840 -0.625 0.000 0.760 124 L CB -0.113 41.319 42.059 -1.046 0.000 0.910 124 L HN 0.193 nan 8.230 nan 0.000 0.437 125 F N -1.852 118.119 119.950 0.035 0.000 2.746 125 F HA 0.296 4.823 4.527 0.001 0.000 0.320 125 F C 2.051 178.011 175.800 0.267 0.000 1.097 125 F CA -0.046 58.099 58.000 0.242 0.000 1.195 125 F CB -0.640 38.688 39.000 0.548 0.000 1.056 125 F HN -0.151 nan 8.300 nan 0.000 0.562 126 G N 0.159 109.030 108.800 0.119 0.000 2.448 126 G HA2 -0.213 3.747 3.960 0.000 0.000 0.219 126 G HA3 -0.213 3.747 3.960 0.000 0.000 0.219 126 G C 1.583 176.600 174.900 0.195 0.000 1.127 126 G CA 1.354 46.546 45.100 0.152 0.000 0.766 126 G HN 0.410 nan 8.290 nan 0.000 0.552 127 S N -1.162 114.626 115.700 0.147 0.000 2.540 127 S HA 0.363 4.833 4.470 0.000 0.000 0.218 127 S C 0.953 175.635 174.600 0.138 0.000 0.977 127 S CA -0.409 57.857 58.200 0.110 0.000 0.918 127 S CB -0.019 63.213 63.200 0.053 0.000 0.806 127 S HN 0.230 nan 8.310 nan 0.000 0.496 128 M N 3.753 123.493 119.600 0.232 0.000 2.248 128 M HA 0.155 4.636 4.480 0.000 0.000 0.345 128 M C 0.151 176.556 176.300 0.176 0.000 1.243 128 M CA 0.500 55.925 55.300 0.208 0.000 1.090 128 M CB 0.599 33.404 32.600 0.342 0.000 1.683 128 M HN 0.485 nan 8.290 nan 0.000 0.450 129 T N 0.460 115.045 114.554 0.052 0.000 2.940 129 T HA 0.664 5.014 4.350 0.000 0.000 0.288 129 T C -0.374 174.287 174.700 -0.065 0.000 1.045 129 T CA -0.935 61.183 62.100 0.029 0.000 1.018 129 T CB 1.888 70.759 68.868 0.005 0.000 1.151 129 T HN 0.653 nan 8.240 nan 0.000 0.529 130 T N 1.468 116.001 114.554 -0.035 0.000 2.893 130 T HA 0.572 4.922 4.350 0.000 0.000 0.291 130 T C -2.719 171.946 174.700 -0.059 0.000 1.028 130 T CA -2.286 59.752 62.100 -0.103 0.000 0.995 130 T CB 1.612 70.456 68.868 -0.040 0.000 1.051 130 T HN 0.492 nan 8.240 nan 0.000 0.470 131 P HA 0.419 nan 4.420 nan 0.000 0.226 131 P C -1.126 176.140 177.300 -0.056 0.000 1.783 131 P CA -0.172 62.872 63.100 -0.094 0.000 0.980 131 P CB -0.436 31.172 31.700 -0.154 0.000 1.967 132 A N 2.268 125.094 122.820 0.009 0.000 2.498 132 A HA 0.590 4.910 4.320 0.000 0.000 0.298 132 A C -0.462 177.167 177.584 0.075 0.000 1.075 132 A CA -0.769 51.287 52.037 0.032 0.000 0.714 132 A CB 1.121 20.185 19.000 0.105 0.000 1.299 132 A HN 0.122 nan 8.150 nan 0.000 0.407 133 N N 2.141 120.868 118.700 0.045 0.000 2.420 133 N HA 0.087 4.827 4.740 0.000 0.000 0.249 133 N C -0.622 174.994 175.510 0.176 0.000 1.033 133 N CA -0.094 53.020 53.050 0.106 0.000 0.944 133 N CB 0.856 39.384 38.487 0.069 0.000 1.113 133 N HN 0.775 nan 8.380 nan 0.000 0.502 134 W N 3.427 124.750 121.300 0.038 0.000 2.397 134 W HA -0.047 4.613 4.660 0.000 0.000 0.327 134 W C 0.044 176.637 176.519 0.122 0.000 1.421 134 W CA 0.390 57.772 57.345 0.062 0.000 1.288 134 W CB -0.181 29.318 29.460 0.066 0.000 1.312 134 W HN 0.738 nan 8.180 nan 0.000 0.559 135 N N 2.300 120.794 118.700 -0.343 0.000 2.708 135 N HA -0.265 4.475 4.740 0.000 0.000 0.251 135 N C 0.035 175.663 175.510 0.196 0.000 1.123 135 N CA 0.805 53.774 53.050 -0.135 0.000 0.739 135 N CB -1.121 37.209 38.487 -0.262 0.000 1.113 135 N HN 0.394 nan 8.380 nan 0.000 0.561 136 S N -0.092 115.752 115.700 0.239 0.000 2.579 136 S HA 0.394 4.864 4.470 0.000 0.000 0.275 136 S C -2.235 172.613 174.600 0.413 0.000 1.345 136 S CA -1.119 57.237 58.200 0.261 0.000 1.031 136 S CB 1.091 64.404 63.200 0.189 0.000 0.892 136 S HN -0.067 nan 8.310 nan 0.000 0.529 137 P HA 0.173 nan 4.420 nan 0.000 0.269 137 P C -0.285 177.189 177.300 0.291 0.000 1.209 137 P CA -0.648 62.555 63.100 0.172 0.000 0.776 137 P CB 0.224 31.957 31.700 0.054 0.000 0.876 138 L N 2.890 124.225 121.223 0.188 0.000 2.499 138 L HA 0.069 4.409 4.340 0.000 0.000 0.273 138 L C 0.778 177.748 176.870 0.166 0.000 1.195 138 L CA 0.149 55.103 54.840 0.189 0.000 0.882 138 L CB -0.314 41.784 42.059 0.066 0.000 1.133 138 L HN 0.317 nan 8.230 nan 0.000 0.483 139 R N 6.351 126.962 120.500 0.186 0.000 2.458 139 R HA 0.189 4.529 4.340 0.000 0.000 0.303 139 R C -2.218 174.180 176.300 0.162 0.000 1.013 139 R CA -1.196 54.981 56.100 0.128 0.000 1.026 139 R CB 0.208 30.532 30.300 0.040 0.000 0.948 139 R HN 0.522 nan 8.270 nan 0.000 0.417 140 P HA 0.210 nan 4.420 nan 0.000 0.268 140 P C -0.498 176.804 177.300 0.002 0.000 1.205 140 P CA -0.009 63.109 63.100 0.030 0.000 0.771 140 P CB 1.392 33.097 31.700 0.008 0.000 0.858 141 G N 1.255 109.999 108.800 -0.094 0.000 2.321 141 G HA2 0.297 4.257 3.960 0.000 0.000 0.296 141 G HA3 0.297 4.257 3.960 0.000 0.000 0.296 141 G C -1.333 173.387 174.900 -0.300 0.000 1.287 141 G CA -0.812 44.190 45.100 -0.163 0.000 0.846 141 G HN 0.576 nan 8.290 nan 0.000 0.508 142 E N 0.485 120.513 120.200 -0.287 0.000 2.422 142 E HA 0.326 4.676 4.350 0.000 0.000 0.260 142 E C -0.218 176.080 176.600 -0.503 0.000 1.108 142 E CA -0.197 56.036 56.400 -0.279 0.000 0.943 142 E CB 0.746 30.355 29.700 -0.152 0.000 0.961 142 E HN 0.424 nan 8.360 nan 0.000 0.443 143 K N 1.295 121.505 120.400 -0.317 0.000 2.524 143 K HA -0.033 4.288 4.320 0.000 0.000 0.279 143 K C -0.898 175.540 176.600 -0.271 0.000 0.993 143 K CA 0.489 56.606 56.287 -0.283 0.000 1.030 143 K CB 0.101 32.533 32.500 -0.114 0.000 0.891 143 K HN 0.345 nan 8.250 nan 0.000 0.488 144 Y N 3.062 123.360 120.300 -0.003 0.000 2.342 144 Y HA 0.224 4.774 4.550 0.000 0.000 0.334 144 Y C -1.846 174.050 175.900 -0.008 0.000 1.067 144 Y CA -2.953 55.139 58.100 -0.015 0.000 1.128 144 Y CB 0.598 39.073 38.460 0.026 0.000 1.200 144 Y HN 0.511 nan 8.280 nan 0.000 0.464 145 P HA 0.122 nan 4.420 nan 0.000 0.272 145 P C -1.059 176.407 177.300 0.277 0.000 1.230 145 P CA -0.187 62.964 63.100 0.085 0.000 0.788 145 P CB 1.397 33.008 31.700 -0.148 0.000 0.949 146 L N 2.642 124.070 121.223 0.342 0.000 2.385 146 L HA 0.479 4.819 4.340 0.000 0.000 0.273 146 L C -1.179 175.922 176.870 0.385 0.000 0.990 146 L CA -0.743 54.304 54.840 0.346 0.000 0.821 146 L CB 2.070 44.260 42.059 0.219 0.000 1.279 146 L HN 0.055 nan 8.230 nan 0.000 0.412 147 V N 5.496 125.627 119.914 0.362 0.000 2.459 147 V HA 0.542 4.662 4.120 0.000 0.000 0.295 147 V C -0.453 175.808 176.094 0.278 0.000 1.029 147 V CA -0.682 61.789 62.300 0.286 0.000 0.874 147 V CB 2.020 33.941 31.823 0.163 0.000 0.985 147 V HN 0.547 nan 8.190 nan 0.000 0.438 148 V N 5.501 125.590 119.914 0.293 0.000 2.394 148 V HA 0.435 4.555 4.120 0.000 0.000 0.282 148 V C -0.571 175.609 176.094 0.142 0.000 1.031 148 V CA -0.431 62.011 62.300 0.236 0.000 0.881 148 V CB 1.365 33.366 31.823 0.296 0.000 0.982 148 V HN 0.698 nan 8.190 nan 0.000 0.451 149 F N 3.915 123.868 119.950 0.004 0.000 2.444 149 F HA 0.614 5.141 4.527 0.000 0.000 0.342 149 F C 0.310 176.051 175.800 -0.098 0.000 1.121 149 F CA -0.076 57.888 58.000 -0.060 0.000 0.997 149 F CB 1.877 40.856 39.000 -0.034 0.000 1.130 149 F HN 0.442 nan 8.300 nan 0.000 0.454 150 S N 4.837 120.142 115.700 -0.660 0.000 2.437 150 S HA 0.373 4.843 4.470 0.000 0.000 0.305 150 S C -0.698 173.603 174.600 -0.499 0.000 1.109 150 S CA -0.655 57.311 58.200 -0.391 0.000 1.099 150 S CB -0.022 63.023 63.200 -0.258 0.000 1.004 150 S HN 0.826 nan 8.310 nan 0.000 0.475 151 H N 2.488 121.510 119.070 -0.081 0.000 2.603 151 H HA 0.684 5.240 4.556 0.000 0.000 0.370 151 H C 0.865 176.247 175.328 0.090 0.000 1.225 151 H CA -0.129 55.924 56.048 0.007 0.000 1.410 151 H CB -0.015 29.914 29.762 0.278 0.000 1.495 151 H HN 0.606 nan 8.280 nan 0.000 0.602 152 G N 0.168 109.232 108.800 0.440 0.000 2.588 152 G HA2 0.311 4.271 3.960 0.000 0.000 0.281 152 G HA3 0.311 4.271 3.960 0.000 0.000 0.281 152 G C -0.707 174.417 174.900 0.372 0.000 1.236 152 G CA -0.869 44.422 45.100 0.318 0.000 0.969 152 G HN 0.748 nan 8.290 nan 0.000 0.504 153 L N 0.426 121.819 121.223 0.284 0.000 2.513 153 L HA 0.425 4.765 4.340 0.000 0.000 0.272 153 L C 1.483 178.229 176.870 -0.208 0.000 1.187 153 L CA 1.943 56.897 54.840 0.189 0.000 0.895 153 L CB 0.539 42.673 42.059 0.125 0.000 1.147 153 L HN 1.360 nan 8.230 nan 0.000 0.483 154 G N 2.604 111.152 108.800 -0.421 0.000 2.176 154 G HA2 -0.198 3.762 3.960 0.000 0.000 0.253 154 G HA3 -0.198 3.762 3.960 0.000 0.000 0.253 154 G C 0.367 174.980 174.900 -0.479 0.000 0.979 154 G CA 0.404 44.807 45.100 -1.162 0.000 0.641 154 G HN 1.187 nan 8.290 nan 0.000 0.530 155 A N -0.552 122.172 122.820 -0.160 0.000 2.717 155 A HA 1.120 5.440 4.320 0.000 0.000 0.262 155 A C -0.025 177.360 177.584 -0.331 0.000 1.483 155 A CA 0.233 52.125 52.037 -0.241 0.000 0.889 155 A CB 0.722 19.747 19.000 0.041 0.000 1.604 155 A HN 1.697 nan 8.150 nan 0.000 0.523 156 F N -4.482 115.162 119.950 -0.509 0.000 3.122 156 F HA 0.476 5.003 4.527 0.000 0.000 0.325 156 F C 0.919 176.461 175.800 -0.430 0.000 1.162 156 F CA -0.497 57.054 58.000 -0.748 0.000 0.876 156 F CB 0.865 39.617 39.000 -0.412 0.000 1.429 156 F HN 0.614 nan 8.300 nan 0.000 0.484 157 R N -0.621 119.827 120.500 -0.087 0.000 2.189 157 R HA -0.009 4.332 4.340 0.000 0.000 0.223 157 R C 0.957 177.260 176.300 0.005 0.000 1.092 157 R CA 1.927 58.007 56.100 -0.033 0.000 0.989 157 R CB -0.882 29.294 30.300 -0.208 0.000 0.876 157 R HN 0.870 nan 8.270 nan 0.000 0.457 158 T N -1.703 112.798 114.554 -0.089 0.000 3.107 158 T HA 0.219 4.569 4.350 0.000 0.000 0.249 158 T C 1.534 176.167 174.700 -0.112 0.000 1.096 158 T CA -0.119 61.943 62.100 -0.064 0.000 1.012 158 T CB 0.078 68.861 68.868 -0.142 0.000 0.977 158 T HN 0.199 nan 8.240 nan 0.000 0.527 159 L N -0.135 120.909 121.223 -0.299 0.000 2.611 159 L HA 0.334 4.674 4.340 0.000 0.000 0.229 159 L C 0.085 176.670 176.870 -0.475 0.000 1.137 159 L CA 0.120 54.706 54.840 -0.423 0.000 0.901 159 L CB -0.177 41.410 42.059 -0.787 0.000 1.098 159 L HN 0.306 nan 8.230 nan 0.000 0.456 160 Y N -1.893 118.369 120.300 -0.063 0.000 2.672 160 Y HA 0.081 4.631 4.550 0.000 0.000 0.272 160 Y C 1.931 177.630 175.900 -0.334 0.000 1.055 160 Y CA -0.268 57.700 58.100 -0.220 0.000 1.151 160 Y CB 0.292 38.465 38.460 -0.478 0.000 1.190 160 Y HN 0.100 nan 8.280 nan 0.000 0.574 161 S N -0.738 114.900 115.700 -0.104 0.000 2.423 161 S HA -0.163 4.307 4.470 0.000 0.000 0.231 161 S C 2.226 176.593 174.600 -0.390 0.000 1.014 161 S CA 0.872 58.888 58.200 -0.306 0.000 0.965 161 S CB -0.150 63.032 63.200 -0.031 0.000 0.785 161 S HN 0.421 nan 8.310 nan 0.000 0.495 162 A N 2.193 124.859 122.820 -0.256 0.000 1.908 162 A HA 0.044 4.365 4.320 0.000 0.000 0.218 162 A C 2.203 179.633 177.584 -0.257 0.000 1.181 162 A CA 1.585 53.465 52.037 -0.262 0.000 0.627 162 A CB -0.831 18.093 19.000 -0.128 0.000 0.818 162 A HN 0.596 nan 8.150 nan 0.000 0.445 163 I N -0.569 119.859 120.570 -0.238 0.000 2.163 163 I HA -0.159 4.011 4.170 0.000 0.000 0.240 163 I C 2.757 178.647 176.117 -0.378 0.000 1.081 163 I CA 1.127 62.271 61.300 -0.261 0.000 1.353 163 I CB -0.722 37.130 38.000 -0.248 0.000 1.054 163 I HN 0.389 nan 8.210 nan 0.000 0.407 164 G N 1.177 109.624 108.800 -0.589 0.000 2.418 164 G HA2 -0.198 3.762 3.960 0.000 0.000 0.217 164 G HA3 -0.198 3.762 3.960 0.000 0.000 0.217 164 G C 1.706 176.221 174.900 -0.643 0.000 1.158 164 G CA 0.704 45.361 45.100 -0.739 0.000 0.771 164 G HN 0.311 nan 8.290 nan 0.000 0.545 165 I N 0.529 120.688 120.570 -0.684 0.000 2.252 165 I HA -0.100 4.070 4.170 0.000 0.000 0.245 165 I C 2.393 178.386 176.117 -0.207 0.000 1.102 165 I CA 1.382 62.451 61.300 -0.385 0.000 1.385 165 I CB -0.215 37.584 38.000 -0.334 0.000 1.064 165 I HN 0.131 nan 8.210 nan 0.000 0.414 166 D N 1.082 121.361 120.400 -0.202 0.000 2.097 166 D HA -0.168 4.473 4.640 0.000 0.000 0.195 166 D C 2.268 178.608 176.300 0.068 0.000 0.989 166 D CA 1.320 55.275 54.000 -0.074 0.000 0.827 166 D CB -0.006 40.733 40.800 -0.100 0.000 0.966 166 D HN 0.174 nan 8.370 nan 0.000 0.456 167 L N 0.080 121.276 121.223 -0.045 0.000 2.012 167 L HA -0.170 4.170 4.340 0.000 0.000 0.210 167 L C 2.578 179.610 176.870 0.269 0.000 1.073 167 L CA 1.346 56.192 54.840 0.011 0.000 0.748 167 L CB -0.532 41.394 42.059 -0.221 0.000 0.891 167 L HN 0.078 nan 8.230 nan 0.000 0.431 168 A N -0.097 122.809 122.820 0.144 0.000 1.933 168 A HA -0.221 4.099 4.320 0.000 0.000 0.218 168 A C 2.498 180.196 177.584 0.190 0.000 1.175 168 A CA 1.889 54.028 52.037 0.171 0.000 0.628 168 A CB -0.767 18.279 19.000 0.076 0.000 0.814 168 A HN 0.532 nan 8.150 nan 0.000 0.444 169 S N -0.825 114.938 115.700 0.106 0.000 2.469 169 S HA -0.189 4.282 4.470 0.000 0.000 0.238 169 S C 1.269 175.865 174.600 -0.006 0.000 0.998 169 S CA 1.522 59.740 58.200 0.030 0.000 0.957 169 S CB -0.688 62.429 63.200 -0.139 0.000 0.764 169 S HN 0.718 nan 8.310 nan 0.000 0.514 170 H N 0.511 119.719 119.070 0.230 0.000 2.520 170 H HA 0.459 5.015 4.556 0.000 0.000 0.284 170 H C 1.427 177.064 175.328 0.516 0.000 1.037 170 H CA 0.215 56.450 56.048 0.312 0.000 1.168 170 H CB 0.392 30.287 29.762 0.221 0.000 1.497 170 H HN 0.540 nan 8.280 nan 0.000 0.547 171 G N -0.243 108.928 108.800 0.618 0.000 2.134 171 G HA2 -0.246 3.714 3.960 0.000 0.000 0.209 171 G HA3 -0.246 3.714 3.960 0.000 0.000 0.209 171 G C -0.182 174.785 174.900 0.112 0.000 0.993 171 G CA -0.515 44.840 45.100 0.425 0.000 0.669 171 G HN 0.216 nan 8.290 nan 0.000 0.519 172 F N 0.135 120.203 119.950 0.196 0.000 2.377 172 F HA 0.703 5.230 4.527 0.000 0.000 0.328 172 F C 1.136 176.970 175.800 0.056 0.000 1.094 172 F CA -0.930 57.164 58.000 0.157 0.000 1.093 172 F CB 1.052 40.156 39.000 0.174 0.000 1.214 172 F HN -0.064 nan 8.300 nan 0.000 0.518 173 I N 2.537 123.281 120.570 0.290 0.000 2.353 173 I HA 0.355 4.526 4.170 0.000 0.000 0.293 173 I C -0.890 175.409 176.117 0.304 0.000 0.992 173 I CA -0.649 60.801 61.300 0.250 0.000 1.268 173 I CB 1.304 39.431 38.000 0.213 0.000 1.387 173 I HN 0.150 nan 8.210 nan 0.000 0.478 174 V N 5.597 125.680 119.914 0.282 0.000 2.487 174 V HA 0.598 4.718 4.120 0.000 0.000 0.298 174 V C -0.006 176.236 176.094 0.247 0.000 1.028 174 V CA -0.637 61.829 62.300 0.277 0.000 0.860 174 V CB 1.680 33.668 31.823 0.275 0.000 0.991 174 V HN 0.812 nan 8.190 nan 0.000 0.427 175 A N 3.890 126.838 122.820 0.214 0.000 2.277 175 A HA 0.824 5.144 4.320 0.000 0.000 0.318 175 A C 0.238 177.922 177.584 0.168 0.000 1.339 175 A CA -0.315 51.811 52.037 0.148 0.000 0.875 175 A CB 0.707 19.787 19.000 0.134 0.000 1.158 175 A HN 1.255 nan 8.150 nan 0.000 0.514 176 A N 3.305 126.211 122.820 0.143 0.000 2.316 176 A HA 0.559 4.879 4.320 0.000 0.000 0.311 176 A C 0.151 177.769 177.584 0.057 0.000 1.339 176 A CA -0.274 51.879 52.037 0.193 0.000 0.960 176 A CB -0.143 19.003 19.000 0.243 0.000 1.152 176 A HN 0.811 nan 8.150 nan 0.000 0.547 177 V N 2.386 122.306 119.914 0.010 0.000 2.811 177 V HA 0.138 4.258 4.120 0.000 0.000 0.302 177 V C 0.629 176.616 176.094 -0.178 0.000 1.063 177 V CA -0.115 62.101 62.300 -0.140 0.000 1.088 177 V CB 1.282 32.955 31.823 -0.250 0.000 0.982 177 V HN 0.941 nan 8.190 nan 0.000 0.485 178 E N 2.729 122.811 120.200 -0.197 0.000 2.133 178 E HA 0.293 4.643 4.350 0.000 0.000 0.274 178 E C -0.733 175.862 176.600 -0.008 0.000 0.930 178 E CA -0.660 55.700 56.400 -0.067 0.000 0.770 178 E CB 0.579 30.134 29.700 -0.243 0.000 1.104 178 E HN 0.734 nan 8.360 nan 0.000 0.403 179 H N 3.372 122.643 119.070 0.335 0.000 2.582 179 H HA 0.219 4.775 4.556 0.000 0.000 0.345 179 H C 0.202 175.596 175.328 0.110 0.000 1.104 179 H CA -0.255 55.854 56.048 0.101 0.000 1.390 179 H CB 1.359 31.055 29.762 -0.111 0.000 1.461 179 H HN 0.403 nan 8.280 nan 0.000 0.551 180 R N 1.147 121.741 120.500 0.157 0.000 2.552 180 R HA 0.025 4.365 4.340 0.000 0.000 0.314 180 R C 0.370 176.687 176.300 0.029 0.000 1.041 180 R CA -0.121 56.015 56.100 0.061 0.000 1.076 180 R CB -0.032 30.247 30.300 -0.035 0.000 1.290 180 R HN 0.612 nan 8.270 nan 0.000 0.563 181 D N -0.227 120.197 120.400 0.041 0.000 2.328 181 D HA -0.034 4.606 4.640 0.000 0.000 0.226 181 D C -0.062 176.271 176.300 0.055 0.000 1.066 181 D CA -0.190 53.811 54.000 0.001 0.000 0.861 181 D CB 0.090 40.833 40.800 -0.096 0.000 0.912 181 D HN 0.045 nan 8.370 nan 0.000 0.521 182 R N -0.619 119.940 120.500 0.099 0.000 3.878 182 R HA -0.173 4.168 4.340 0.000 0.000 0.330 182 R C 1.053 177.462 176.300 0.181 0.000 1.186 182 R CA 0.979 57.165 56.100 0.145 0.000 0.885 182 R CB -2.815 27.567 30.300 0.137 0.000 1.377 182 R HN 0.439 nan 8.270 nan 0.000 0.523 183 S N -0.872 114.932 115.700 0.173 0.000 2.503 183 S HA 0.295 4.766 4.470 0.000 0.000 0.217 183 S C 1.033 175.788 174.600 0.257 0.000 0.999 183 S CA 0.142 58.476 58.200 0.224 0.000 0.914 183 S CB 0.525 63.786 63.200 0.103 0.000 0.782 183 S HN 0.491 nan 8.310 nan 0.000 0.520 184 A N 2.171 125.175 122.820 0.307 0.000 2.407 184 A HA 0.569 4.889 4.320 0.000 0.000 0.248 184 A C 1.559 179.279 177.584 0.228 0.000 1.082 184 A CA 0.093 52.303 52.037 0.288 0.000 0.785 184 A CB 0.264 19.437 19.000 0.288 0.000 1.020 184 A HN 0.577 nan 8.150 nan 0.000 0.489 185 S N 1.296 117.123 115.700 0.212 0.000 2.374 185 S HA 0.162 4.632 4.470 0.000 0.000 0.227 185 S C 0.822 175.638 174.600 0.359 0.000 1.037 185 S CA 1.138 59.496 58.200 0.263 0.000 1.024 185 S CB -0.470 62.901 63.200 0.285 0.000 0.861 185 S HN 2.094 nan 8.310 nan 0.000 0.456 186 A N -0.813 122.196 122.820 0.315 0.000 2.594 186 A HA 0.752 5.072 4.320 0.000 0.000 0.295 186 A C -0.478 177.254 177.584 0.246 0.000 1.071 186 A CA -0.223 51.921 52.037 0.180 0.000 0.685 186 A CB 1.595 20.600 19.000 0.009 0.000 1.285 186 A HN 0.273 nan 8.150 nan 0.000 0.405 187 T N -0.518 114.140 114.554 0.172 0.000 2.762 187 T HA 0.751 5.101 4.350 0.000 0.000 0.301 187 T C -1.769 172.825 174.700 -0.178 0.000 1.299 187 T CA -0.175 62.012 62.100 0.144 0.000 1.005 187 T CB 1.250 70.221 68.868 0.172 0.000 1.377 187 T HN 1.571 nan 8.240 nan 0.000 0.504 188 Y N 0.363 120.336 120.300 -0.545 0.000 2.609 188 Y HA 0.852 5.402 4.550 0.000 0.000 0.342 188 Y C -1.160 174.376 175.900 -0.606 0.000 1.058 188 Y CA -1.402 56.110 58.100 -0.980 0.000 1.055 188 Y CB 1.061 38.281 38.460 -2.067 0.000 1.292 188 Y HN 0.927 nan 8.280 nan 0.000 0.476 189 Y N -1.260 118.605 120.300 -0.726 0.000 2.905 189 Y HA 0.821 5.371 4.550 0.000 0.000 0.322 189 Y C -2.258 173.194 175.900 -0.746 0.000 1.455 189 Y CA -2.285 55.418 58.100 -0.662 0.000 1.083 189 Y CB 1.158 39.414 38.460 -0.341 0.000 1.473 189 Y HN 0.547 nan 8.280 nan 0.000 0.449 190 F N 0.239 120.197 119.950 0.014 0.000 2.631 190 F HA 0.593 5.120 4.527 0.000 0.000 0.328 190 F C 0.836 176.759 175.800 0.206 0.000 1.067 190 F CA -1.115 56.883 58.000 -0.003 0.000 0.969 190 F CB 1.715 40.744 39.000 0.049 0.000 1.332 190 F HN 0.320 nan 8.300 nan 0.000 0.490 191 K N 0.225 120.805 120.400 0.301 0.000 2.284 191 K HA 0.155 4.476 4.320 0.000 0.000 0.198 191 K C -0.577 176.162 176.600 0.232 0.000 1.048 191 K CA 0.758 57.189 56.287 0.240 0.000 0.987 191 K CB -0.326 32.245 32.500 0.119 0.000 0.800 191 K HN 0.890 nan 8.250 nan 0.000 0.486 192 D N -2.940 117.466 120.400 0.010 0.000 2.779 192 D HA 0.068 4.708 4.640 0.000 0.000 0.331 192 D C 0.482 176.276 176.300 -0.844 0.000 1.331 192 D CA -0.690 53.129 54.000 -0.302 0.000 0.866 192 D CB 0.464 41.214 40.800 -0.084 0.000 1.409 192 D HN -0.326 nan 8.370 nan 0.000 0.486 193 Q N -0.270 119.154 119.800 -0.626 0.000 2.124 193 Q HA -0.095 4.245 4.340 0.000 0.000 0.202 193 Q C 1.849 177.657 176.000 -0.320 0.000 0.977 193 Q CA 2.085 57.618 55.803 -0.450 0.000 0.850 193 Q CB -0.243 28.381 28.738 -0.191 0.000 0.901 193 Q HN 0.450 nan 8.270 nan 0.000 0.429 194 S N -0.935 114.629 115.700 -0.226 0.000 2.357 194 S HA -0.069 4.401 4.470 0.000 0.000 0.221 194 S C 1.897 176.392 174.600 -0.175 0.000 1.031 194 S CA 0.940 59.046 58.200 -0.157 0.000 0.982 194 S CB -0.346 62.798 63.200 -0.093 0.000 0.853 194 S HN 0.504 nan 8.310 nan 0.000 0.458 195 A N 0.993 123.711 122.820 -0.170 0.000 2.024 195 A HA 0.143 4.463 4.320 0.000 0.000 0.220 195 A C 2.288 179.693 177.584 -0.298 0.000 1.164 195 A CA 1.819 53.791 52.037 -0.108 0.000 0.643 195 A CB -0.998 18.013 19.000 0.019 0.000 0.806 195 A HN 0.704 nan 8.150 nan 0.000 0.451 196 A N -0.069 122.390 122.820 -0.601 0.000 1.930 196 A HA -0.044 4.277 4.320 0.000 0.000 0.215 196 A C 1.930 179.189 177.584 -0.541 0.000 1.176 196 A CA 1.234 52.642 52.037 -1.048 0.000 0.632 196 A CB -0.286 18.176 19.000 -0.897 0.000 0.819 196 A HN 0.542 nan 8.150 nan 0.000 0.445 197 E N 0.234 120.245 120.200 -0.316 0.000 2.047 197 E HA -0.129 4.221 4.350 0.000 0.000 0.191 197 E C 1.925 178.446 176.600 -0.132 0.000 0.987 197 E CA 1.059 57.353 56.400 -0.178 0.000 0.799 197 E CB -0.477 29.150 29.700 -0.122 0.000 0.752 197 E HN 0.661 nan 8.360 nan 0.000 0.449 198 I N 0.690 121.187 120.570 -0.122 0.000 2.493 198 I HA -0.113 4.058 4.170 0.000 0.000 0.254 198 I C 1.273 177.374 176.117 -0.028 0.000 1.160 198 I CA 0.999 62.264 61.300 -0.059 0.000 1.445 198 I CB -0.338 37.639 38.000 -0.038 0.000 1.086 198 I HN 0.268 nan 8.210 nan 0.000 0.433 199 G N 1.603 110.368 108.800 -0.059 0.000 2.176 199 G HA2 -0.290 3.670 3.960 0.000 0.000 0.252 199 G HA3 -0.290 3.670 3.960 0.000 0.000 0.252 199 G C 0.033 175.068 174.900 0.225 0.000 1.024 199 G CA 0.395 45.550 45.100 0.093 0.000 0.755 199 G HN 0.441 nan 8.290 nan 0.000 0.507 200 D N 0.867 121.389 120.400 0.204 0.000 2.435 200 D HA 0.341 4.981 4.640 0.000 0.000 0.230 200 D C 0.856 177.225 176.300 0.115 0.000 1.215 200 D CA -0.096 53.985 54.000 0.135 0.000 0.947 200 D CB 0.074 40.922 40.800 0.080 0.000 1.048 200 D HN 0.402 nan 8.370 nan 0.000 0.512 201 K N 1.803 122.162 120.400 -0.068 0.000 2.298 201 K HA 0.259 4.579 4.320 0.000 0.000 0.280 201 K C -0.102 176.218 176.600 -0.467 0.000 1.032 201 K CA -0.277 55.705 56.287 -0.507 0.000 0.958 201 K CB 0.960 33.027 32.500 -0.722 0.000 0.978 201 K HN 0.215 nan 8.250 nan 0.000 0.472 202 S N 2.130 117.375 115.700 -0.757 0.000 2.429 202 S HA 0.280 4.750 4.470 0.000 0.000 0.302 202 S C -1.065 173.078 174.600 -0.762 0.000 1.115 202 S CA -0.801 56.998 58.200 -0.669 0.000 1.095 202 S CB 0.324 62.962 63.200 -0.937 0.000 0.987 202 S HN 0.346 nan 8.310 nan 0.000 0.474 203 W N 3.016 124.130 121.300 -0.311 0.000 2.438 203 W HA 0.631 5.291 4.660 0.000 0.000 0.324 203 W C -0.389 175.952 176.519 -0.296 0.000 1.119 203 W CA -0.605 56.529 57.345 -0.353 0.000 1.221 203 W CB 0.791 29.983 29.460 -0.447 0.000 1.253 203 W HN 0.359 nan 8.180 nan 0.000 0.555 204 L N 4.241 125.402 121.223 -0.104 0.000 2.376 204 L HA 0.504 4.845 4.340 0.000 0.000 0.275 204 L C -1.572 175.231 176.870 -0.112 0.000 0.987 204 L CA -1.018 53.826 54.840 0.006 0.000 0.828 204 L CB 0.389 42.536 42.059 0.147 0.000 1.249 204 L HN 0.337 nan 8.230 nan 0.000 0.409 205 Y N 3.634 124.072 120.300 0.230 0.000 2.496 205 Y HA 0.475 5.025 4.550 0.000 0.000 0.331 205 Y C 0.088 176.101 175.900 0.188 0.000 1.140 205 Y CA -0.797 57.429 58.100 0.210 0.000 1.166 205 Y CB 1.485 40.059 38.460 0.190 0.000 1.249 205 Y HN 0.561 nan 8.280 nan 0.000 0.479 206 L N 3.234 124.677 121.223 0.367 0.000 2.615 206 L HA -0.009 4.331 4.340 0.000 0.000 0.284 206 L C 0.390 177.410 176.870 0.250 0.000 1.237 206 L CA 0.311 55.317 54.840 0.278 0.000 0.905 206 L CB 0.239 42.463 42.059 0.275 0.000 1.149 206 L HN 0.664 nan 8.230 nan 0.000 0.499 207 R N 3.753 124.378 120.500 0.209 0.000 2.216 207 R HA 0.250 4.590 4.340 0.000 0.000 0.332 207 R C -0.478 175.919 176.300 0.162 0.000 1.056 207 R CA -0.240 55.963 56.100 0.172 0.000 0.901 207 R CB 0.523 30.912 30.300 0.148 0.000 1.039 207 R HN 0.813 nan 8.270 nan 0.000 0.456 208 T N 2.673 117.311 114.554 0.140 0.000 2.897 208 T HA 0.348 4.698 4.350 0.000 0.000 0.294 208 T C 0.327 175.081 174.700 0.089 0.000 1.004 208 T CA -0.711 61.458 62.100 0.115 0.000 1.106 208 T CB 0.934 69.858 68.868 0.093 0.000 0.949 208 T HN 0.369 nan 8.240 nan 0.000 0.520 209 L N 2.050 123.317 121.223 0.074 0.000 2.346 209 L HA 0.512 4.852 4.340 0.000 0.000 0.274 209 L C 0.548 177.444 176.870 0.044 0.000 1.007 209 L CA -1.289 53.586 54.840 0.059 0.000 0.818 209 L CB 1.920 44.014 42.059 0.059 0.000 1.284 209 L HN 0.657 nan 8.230 nan 0.000 0.424 210 K N 1.195 121.623 120.400 0.046 0.000 2.168 210 K HA 0.111 4.432 4.320 0.000 0.000 0.258 210 K C 0.825 177.451 176.600 0.044 0.000 1.010 210 K CA -0.597 55.716 56.287 0.042 0.000 0.929 210 K CB 0.837 33.368 32.500 0.051 0.000 0.998 210 K HN 0.510 nan 8.250 nan 0.000 0.479 211 Q N 1.604 121.426 119.800 0.038 0.000 2.112 211 Q HA -0.239 4.101 4.340 0.000 0.000 0.206 211 Q C 1.678 177.726 176.000 0.081 0.000 0.987 211 Q CA 1.757 57.586 55.803 0.044 0.000 0.858 211 Q CB -0.027 28.731 28.738 0.034 0.000 0.905 211 Q HN 0.681 nan 8.270 nan 0.000 0.420 212 E N 0.645 120.899 120.200 0.090 0.000 2.347 212 E HA -0.158 4.193 4.350 0.000 0.000 0.196 212 E C 1.089 177.799 176.600 0.184 0.000 1.008 212 E CA 0.817 57.295 56.400 0.130 0.000 0.852 212 E CB -0.061 29.707 29.700 0.114 0.000 0.783 212 E HN 0.487 nan 8.360 nan 0.000 0.505 213 E N 0.661 120.929 120.200 0.114 0.000 2.230 213 E HA -0.066 4.284 4.350 0.000 0.000 0.192 213 E C 1.861 178.415 176.600 -0.077 0.000 0.987 213 E CA 0.254 56.644 56.400 -0.016 0.000 0.841 213 E CB 0.131 29.820 29.700 -0.018 0.000 0.783 213 E HN 0.224 nan 8.360 nan 0.000 0.481 214 E N 0.462 120.703 120.200 0.068 0.000 2.097 214 E HA -0.187 4.163 4.350 0.000 0.000 0.196 214 E C 2.249 179.034 176.600 0.307 0.000 1.000 214 E CA 1.882 58.383 56.400 0.168 0.000 0.804 214 E CB -0.455 29.318 29.700 0.122 0.000 0.740 214 E HN 0.377 nan 8.360 nan 0.000 0.454 215 T N -1.741 112.977 114.554 0.273 0.000 3.098 215 T HA -0.124 4.226 4.350 0.000 0.000 0.266 215 T C 1.355 176.165 174.700 0.182 0.000 1.145 215 T CA 1.581 63.821 62.100 0.233 0.000 1.092 215 T CB -0.353 68.638 68.868 0.205 0.000 0.908 215 T HN 0.520 nan 8.240 nan 0.000 0.526 216 H N -1.924 117.196 119.070 0.084 0.000 3.329 216 H HA 0.454 5.010 4.556 0.000 0.000 0.234 216 H C 1.703 177.072 175.328 0.068 0.000 0.957 216 H CA -0.426 55.650 56.048 0.045 0.000 1.066 216 H CB -0.074 29.709 29.762 0.034 0.000 1.435 216 H HN 0.116 nan 8.280 nan 0.000 0.513 217 I N 1.563 121.896 120.570 -0.395 0.000 2.315 217 I HA -0.102 4.068 4.170 0.000 0.000 0.248 217 I C 1.951 178.095 176.117 0.045 0.000 1.117 217 I CA 0.904 62.097 61.300 -0.179 0.000 1.404 217 I CB -0.608 37.270 38.000 -0.203 0.000 1.071 217 I HN 0.275 nan 8.210 nan 0.000 0.419 218 R N 0.677 121.243 120.500 0.109 0.000 2.096 218 R HA -0.150 4.190 4.340 0.000 0.000 0.235 218 R C 1.885 178.266 176.300 0.135 0.000 1.127 218 R CA 0.980 57.200 56.100 0.200 0.000 0.968 218 R CB -1.337 29.082 30.300 0.199 0.000 0.861 218 R HN 0.524 nan 8.270 nan 0.000 0.440 219 N N 1.269 119.988 118.700 0.031 0.000 2.188 219 N HA -0.150 4.591 4.740 0.000 0.000 0.184 219 N C 1.298 176.817 175.510 0.016 0.000 1.018 219 N CA 0.998 54.041 53.050 -0.012 0.000 0.858 219 N CB 0.188 38.643 38.487 -0.053 0.000 0.989 219 N HN 0.354 nan 8.380 nan 0.000 0.426 220 E N 0.488 120.712 120.200 0.040 0.000 2.085 220 E HA -0.208 4.142 4.350 0.000 0.000 0.194 220 E C 2.139 178.747 176.600 0.014 0.000 0.994 220 E CA 1.137 57.556 56.400 0.033 0.000 0.801 220 E CB -0.044 29.690 29.700 0.056 0.000 0.743 220 E HN 0.496 nan 8.360 nan 0.000 0.453 221 Q N 0.238 120.070 119.800 0.053 0.000 2.046 221 Q HA -0.123 4.217 4.340 0.000 0.000 0.200 221 Q C 2.409 178.336 176.000 -0.121 0.000 0.975 221 Q CA 1.114 56.917 55.803 0.000 0.000 0.836 221 Q CB -0.144 28.687 28.738 0.155 0.000 0.896 221 Q HN 0.151 nan 8.270 nan 0.000 0.428 222 V N 0.944 120.861 119.914 0.005 0.000 2.490 222 V HA -0.276 3.844 4.120 0.000 0.000 0.250 222 V C 2.064 178.079 176.094 -0.132 0.000 1.061 222 V CA 1.697 63.951 62.300 -0.077 0.000 1.064 222 V CB -0.233 31.621 31.823 0.051 0.000 0.670 222 V HN 0.285 nan 8.190 nan 0.000 0.461 223 R N -0.692 119.757 120.500 -0.086 0.000 2.075 223 R HA -0.178 4.162 4.340 0.000 0.000 0.232 223 R C 2.382 178.629 176.300 -0.088 0.000 1.126 223 R CA 1.795 57.846 56.100 -0.081 0.000 0.963 223 R CB -0.352 29.917 30.300 -0.052 0.000 0.858 223 R HN 0.635 nan 8.270 nan 0.000 0.435 224 Q N 0.917 120.659 119.800 -0.096 0.000 2.084 224 Q HA -0.182 4.159 4.340 0.000 0.000 0.202 224 Q C 1.994 177.917 176.000 -0.128 0.000 0.978 224 Q CA 1.539 57.287 55.803 -0.093 0.000 0.844 224 Q CB 0.106 28.793 28.738 -0.085 0.000 0.898 224 Q HN 0.235 nan 8.270 nan 0.000 0.426 225 R N -0.170 120.169 120.500 -0.268 0.000 2.081 225 R HA -0.132 4.208 4.340 0.000 0.000 0.235 225 R C 2.358 178.551 176.300 -0.179 0.000 1.131 225 R CA 1.291 57.139 56.100 -0.420 0.000 0.960 225 R CB -0.423 29.361 30.300 -0.860 0.000 0.856 225 R HN 0.332 nan 8.270 nan 0.000 0.436 226 A N 1.411 124.132 122.820 -0.165 0.000 1.902 226 A HA -0.231 4.089 4.320 0.000 0.000 0.217 226 A C 2.059 179.624 177.584 -0.033 0.000 1.181 226 A CA 1.626 53.599 52.037 -0.107 0.000 0.623 226 A CB -0.436 18.500 19.000 -0.107 0.000 0.818 226 A HN 0.265 nan 8.150 nan 0.000 0.443 227 K N -0.135 120.249 120.400 -0.028 0.000 2.063 227 K HA -0.223 4.097 4.320 0.000 0.000 0.208 227 K C 1.878 178.498 176.600 0.033 0.000 1.048 227 K CA 1.882 58.172 56.287 0.005 0.000 0.928 227 K CB -0.208 32.286 32.500 -0.011 0.000 0.713 227 K HN 0.632 nan 8.250 nan 0.000 0.442 228 E N -0.204 120.019 120.200 0.039 0.000 2.106 228 E HA -0.175 4.175 4.350 0.000 0.000 0.192 228 E C 2.162 178.815 176.600 0.088 0.000 0.984 228 E CA 1.237 57.683 56.400 0.077 0.000 0.806 228 E CB -0.035 29.754 29.700 0.148 0.000 0.750 228 E HN 0.408 nan 8.360 nan 0.000 0.458 229 C N 0.101 119.454 119.300 0.088 0.000 2.453 229 C HA -0.062 4.398 4.460 0.000 0.000 0.277 229 C C 2.946 178.071 174.990 0.226 0.000 1.262 229 C CA 0.662 59.737 59.018 0.095 0.000 1.718 229 C CB -0.659 27.050 27.740 -0.052 0.000 2.031 229 C HN 0.387 nan 8.230 nan 0.000 0.480 230 S N -0.023 115.804 115.700 0.213 0.000 2.368 230 S HA -0.242 4.228 4.470 0.000 0.000 0.225 230 S C 1.897 176.587 174.600 0.150 0.000 1.030 230 S CA 1.430 59.783 58.200 0.255 0.000 0.999 230 S CB -0.449 62.858 63.200 0.180 0.000 0.844 230 S HN 0.732 nan 8.310 nan 0.000 0.459 231 Q N 0.819 120.684 119.800 0.108 0.000 2.079 231 Q HA -0.075 4.265 4.340 0.000 0.000 0.200 231 Q C 2.229 178.286 176.000 0.094 0.000 0.974 231 Q CA 1.283 57.135 55.803 0.082 0.000 0.840 231 Q CB -0.327 28.445 28.738 0.058 0.000 0.898 231 Q HN 0.547 nan 8.270 nan 0.000 0.430 232 A N 0.826 123.711 122.820 0.107 0.000 1.908 232 A HA -0.196 4.124 4.320 0.000 0.000 0.218 232 A C 1.982 179.633 177.584 0.111 0.000 1.181 232 A CA 1.405 53.508 52.037 0.110 0.000 0.627 232 A CB -0.804 18.260 19.000 0.106 0.000 0.818 232 A HN 0.495 nan 8.150 nan 0.000 0.445 233 L N 0.042 121.348 121.223 0.138 0.000 2.017 233 L HA -0.116 4.224 4.340 0.000 0.000 0.208 233 L C 2.502 179.387 176.870 0.025 0.000 1.073 233 L CA 2.662 57.546 54.840 0.074 0.000 0.745 233 L CB -0.825 41.230 42.059 -0.007 0.000 0.894 233 L HN 0.290 nan 8.230 nan 0.000 0.432 234 S N -0.479 115.244 115.700 0.038 0.000 2.368 234 S HA -0.163 4.308 4.470 0.000 0.000 0.225 234 S C 1.809 176.424 174.600 0.025 0.000 1.030 234 S CA 1.448 59.666 58.200 0.029 0.000 0.999 234 S CB -0.589 62.638 63.200 0.046 0.000 0.844 234 S HN 0.469 nan 8.310 nan 0.000 0.459 235 L N 2.006 123.259 121.223 0.051 0.000 2.012 235 L HA -0.055 4.285 4.340 0.000 0.000 0.210 235 L C 1.863 178.731 176.870 -0.003 0.000 1.073 235 L CA 1.697 56.566 54.840 0.048 0.000 0.748 235 L CB -0.673 41.451 42.059 0.109 0.000 0.891 235 L HN 0.191 nan 8.230 nan 0.000 0.431 236 I N -0.537 120.043 120.570 0.016 0.000 2.286 236 I HA -0.272 3.899 4.170 0.000 0.000 0.248 236 I C 2.537 178.634 176.117 -0.033 0.000 1.115 236 I CA 1.337 62.640 61.300 0.005 0.000 1.392 236 I CB -1.111 36.915 38.000 0.043 0.000 1.065 236 I HN 0.323 nan 8.210 nan 0.000 0.418 237 L N 0.001 121.202 121.223 -0.036 0.000 2.141 237 L HA -0.198 4.142 4.340 0.000 0.000 0.209 237 L C 2.171 178.911 176.870 -0.216 0.000 1.094 237 L CA 1.025 55.834 54.840 -0.052 0.000 0.763 237 L CB -0.616 41.444 42.059 0.001 0.000 0.908 237 L HN 0.184 nan 8.230 nan 0.000 0.437 238 D N 0.526 120.759 120.400 -0.279 0.000 2.097 238 D HA -0.159 4.481 4.640 0.000 0.000 0.195 238 D C 2.287 178.272 176.300 -0.525 0.000 0.989 238 D CA 1.297 54.947 54.000 -0.584 0.000 0.827 238 D CB -0.077 40.569 40.800 -0.257 0.000 0.966 238 D HN 0.276 nan 8.370 nan 0.000 0.456 239 I N 0.778 121.190 120.570 -0.262 0.000 2.163 239 I HA -0.282 3.888 4.170 0.000 0.000 0.243 239 I C 2.136 178.166 176.117 -0.144 0.000 1.085 239 I CA 1.330 62.524 61.300 -0.177 0.000 1.347 239 I CB -0.225 37.715 38.000 -0.101 0.000 1.044 239 I HN -0.047 nan 8.210 nan 0.000 0.408 240 D N 0.603 120.935 120.400 -0.114 0.000 2.158 240 D HA -0.285 4.355 4.640 0.000 0.000 0.197 240 D C 1.993 178.288 176.300 -0.008 0.000 0.995 240 D CA 1.426 55.400 54.000 -0.043 0.000 0.846 240 D CB -0.084 40.714 40.800 -0.004 0.000 0.941 240 D HN 0.599 nan 8.370 nan 0.000 0.456 241 H N -2.316 116.743 119.070 -0.017 0.000 2.519 241 H HA 0.343 4.899 4.556 0.000 0.000 0.289 241 H C 1.121 176.433 175.328 -0.026 0.000 1.040 241 H CA 0.436 56.471 56.048 -0.021 0.000 1.165 241 H CB 0.246 29.998 29.762 -0.017 0.000 1.462 241 H HN 0.247 nan 8.280 nan 0.000 0.555 242 G N 1.491 110.288 108.800 -0.005 0.000 2.141 242 G HA2 -0.293 3.668 3.960 0.000 0.000 0.231 242 G HA3 -0.293 3.668 3.960 0.000 0.000 0.231 242 G C 0.124 175.015 174.900 -0.015 0.000 0.984 242 G CA 0.083 45.184 45.100 0.002 0.000 0.660 242 G HN 0.520 nan 8.290 nan 0.000 0.525 243 K N 1.351 121.702 120.400 -0.082 0.000 2.412 243 K HA 0.364 4.684 4.320 0.000 0.000 0.284 243 K C -2.062 174.467 176.600 -0.119 0.000 1.046 243 K CA -1.330 54.912 56.287 -0.074 0.000 0.999 243 K CB 0.530 32.960 32.500 -0.118 0.000 0.941 243 K HN 0.062 nan 8.250 nan 0.000 0.474 244 P HA 0.025 nan 4.420 nan 0.000 0.268 244 P C -1.208 175.959 177.300 -0.221 0.000 1.204 244 P CA -0.347 62.678 63.100 -0.126 0.000 0.768 244 P CB 0.856 32.507 31.700 -0.081 0.000 0.842 245 V N 3.374 123.113 119.914 -0.292 0.000 2.686 245 V HA 0.328 4.448 4.120 0.000 0.000 0.306 245 V C -0.082 175.780 176.094 -0.387 0.000 1.065 245 V CA -0.696 61.268 62.300 -0.560 0.000 0.894 245 V CB 2.170 33.630 31.823 -0.605 0.000 1.004 245 V HN 0.419 nan 8.190 nan 0.000 0.424 246 K N 3.925 124.099 120.400 -0.376 0.000 2.299 246 K HA 0.325 4.645 4.320 0.000 0.000 0.268 246 K C 0.101 176.734 176.600 0.054 0.000 1.075 246 K CA -0.483 55.756 56.287 -0.081 0.000 0.936 246 K CB 0.480 33.002 32.500 0.037 0.000 1.228 246 K HN 0.670 nan 8.250 nan 0.000 0.454 247 N N 3.373 122.092 118.700 0.031 0.000 2.411 247 N HA -0.068 4.672 4.740 0.000 0.000 0.261 247 N C 0.598 176.179 175.510 0.118 0.000 1.248 247 N CA 0.324 53.439 53.050 0.107 0.000 0.885 247 N CB 1.222 39.756 38.487 0.078 0.000 1.062 247 N HN 0.721 nan 8.380 nan 0.000 0.471 248 A N 4.744 127.656 122.820 0.152 0.000 2.119 248 A HA 0.046 4.366 4.320 0.000 0.000 0.217 248 A C 0.888 178.476 177.584 0.006 0.000 1.153 248 A CA 0.624 52.693 52.037 0.053 0.000 0.692 248 A CB -0.158 18.898 19.000 0.094 0.000 0.799 248 A HN 0.658 nan 8.150 nan 0.000 0.458 249 L N 0.797 122.080 121.223 0.099 0.000 2.307 249 L HA 0.310 4.650 4.340 0.000 0.000 0.282 249 L C -0.944 175.987 176.870 0.103 0.000 1.051 249 L CA -0.798 54.124 54.840 0.137 0.000 0.804 249 L CB 1.147 43.340 42.059 0.224 0.000 1.197 249 L HN 0.082 nan 8.230 nan 0.000 0.431 250 D N 5.282 125.738 120.400 0.093 0.000 2.411 250 D HA 0.486 5.126 4.640 0.000 0.000 0.225 250 D C -0.315 176.053 176.300 0.112 0.000 1.156 250 D CA 0.150 54.196 54.000 0.076 0.000 0.874 250 D CB 1.466 42.297 40.800 0.051 0.000 1.034 250 D HN 0.272 nan 8.370 nan 0.000 0.502 251 L N 1.250 122.532 121.223 0.098 0.000 2.327 251 L HA 0.312 4.652 4.340 0.000 0.000 0.258 251 L C 1.651 178.556 176.870 0.059 0.000 1.024 251 L CA -0.901 53.999 54.840 0.099 0.000 0.825 251 L CB 2.487 44.590 42.059 0.075 0.000 1.386 251 L HN 0.112 nan 8.230 nan 0.000 0.417 252 K N 1.089 121.514 120.400 0.041 0.000 2.097 252 K HA -0.070 4.250 4.320 0.000 0.000 0.206 252 K C 0.603 177.214 176.600 0.020 0.000 1.049 252 K CA 0.985 57.289 56.287 0.028 0.000 0.933 252 K CB 0.048 32.567 32.500 0.032 0.000 0.717 252 K HN 0.385 nan 8.250 nan 0.000 0.442 253 F N 2.871 122.734 119.950 -0.144 0.000 2.557 253 F HA -0.030 4.497 4.527 0.000 0.000 0.384 253 F C -0.025 175.702 175.800 -0.122 0.000 1.057 253 F CA -0.402 57.508 58.000 -0.151 0.000 1.169 253 F CB 0.331 39.204 39.000 -0.211 0.000 1.070 253 F HN 0.029 nan 8.300 nan 0.000 0.554 254 D N 7.091 127.193 120.400 -0.497 0.000 2.338 254 D HA 0.027 4.667 4.640 0.000 0.000 0.255 254 D C 1.100 177.121 176.300 -0.465 0.000 1.237 254 D CA -0.165 53.611 54.000 -0.373 0.000 0.883 254 D CB 0.722 41.331 40.800 -0.318 0.000 1.087 254 D HN 0.488 nan 8.370 nan 0.000 0.485 255 M N 2.475 121.983 119.600 -0.153 0.000 2.539 255 M HA -0.102 4.378 4.480 0.000 0.000 0.261 255 M C 1.326 177.559 176.300 -0.113 0.000 1.069 255 M CA 0.917 56.195 55.300 -0.038 0.000 1.081 255 M CB -0.487 32.118 32.600 0.008 0.000 1.412 255 M HN 0.542 nan 8.290 nan 0.000 0.482 256 E N 0.115 120.218 120.200 -0.162 0.000 2.268 256 E HA -0.191 4.159 4.350 0.000 0.000 0.195 256 E C 1.866 178.379 176.600 -0.146 0.000 0.995 256 E CA 0.632 56.950 56.400 -0.136 0.000 0.836 256 E CB -0.080 29.546 29.700 -0.122 0.000 0.763 256 E HN 0.622 nan 8.360 nan 0.000 0.491 257 Q N 0.096 119.759 119.800 -0.228 0.000 2.234 257 Q HA -0.130 4.210 4.340 0.000 0.000 0.206 257 Q C 1.900 177.841 176.000 -0.099 0.000 0.980 257 Q CA 0.824 56.502 55.803 -0.207 0.000 0.869 257 Q CB -0.010 28.503 28.738 -0.375 0.000 0.912 257 Q HN 0.339 nan 8.270 nan 0.000 0.436 258 L N 0.523 121.709 121.223 -0.062 0.000 2.554 258 L HA 0.011 4.352 4.340 0.000 0.000 0.226 258 L C 0.947 177.809 176.870 -0.012 0.000 1.137 258 L CA 0.066 54.906 54.840 -0.000 0.000 0.863 258 L CB -0.087 41.990 42.059 0.030 0.000 0.985 258 L HN 0.046 nan 8.230 nan 0.000 0.451 259 K N 1.304 121.681 120.400 -0.037 0.000 2.491 259 K HA -0.136 4.184 4.320 0.000 0.000 0.279 259 K C -0.048 176.541 176.600 -0.018 0.000 1.026 259 K CA 0.411 56.680 56.287 -0.029 0.000 1.070 259 K CB 0.245 32.723 32.500 -0.037 0.000 0.887 259 K HN 0.093 nan 8.250 nan 0.000 0.481 260 D N 1.580 121.977 120.400 -0.005 0.000 3.012 260 D HA -0.170 4.470 4.640 0.000 0.000 0.222 260 D C 0.609 176.896 176.300 -0.022 0.000 1.167 260 D CA 1.633 55.627 54.000 -0.009 0.000 0.854 260 D CB -1.313 39.475 40.800 -0.020 0.000 1.107 260 D HN 0.640 nan 8.370 nan 0.000 0.421 261 S N -1.474 114.226 115.700 -0.001 0.000 2.517 261 S HA 0.141 4.611 4.470 0.000 0.000 0.214 261 S C 0.807 175.430 174.600 0.038 0.000 0.991 261 S CA -0.358 57.848 58.200 0.009 0.000 0.906 261 S CB 0.802 64.053 63.200 0.084 0.000 0.789 261 S HN 0.224 nan 8.310 nan 0.000 0.513 262 I N 2.973 123.570 120.570 0.045 0.000 2.392 262 I HA 0.399 4.569 4.170 0.000 0.000 0.295 262 I C -0.383 175.757 176.117 0.037 0.000 0.985 262 I CA -0.615 60.729 61.300 0.073 0.000 1.221 262 I CB 1.255 39.297 38.000 0.069 0.000 1.366 262 I HN 0.141 nan 8.210 nan 0.000 0.467 263 D N 6.229 126.658 120.400 0.048 0.000 2.393 263 D HA 0.156 4.796 4.640 0.000 0.000 0.232 263 D C 1.153 177.474 176.300 0.035 0.000 1.192 263 D CA -0.201 53.815 54.000 0.026 0.000 0.882 263 D CB 0.670 41.482 40.800 0.019 0.000 1.038 263 D HN 0.390 nan 8.370 nan 0.000 0.499 264 R N 2.049 122.561 120.500 0.020 0.000 2.285 264 R HA -0.037 4.303 4.340 0.000 0.000 0.213 264 R C 1.074 177.377 176.300 0.005 0.000 1.068 264 R CA 0.561 56.667 56.100 0.010 0.000 1.004 264 R CB 0.442 30.746 30.300 0.006 0.000 0.873 264 R HN 0.368 nan 8.270 nan 0.000 0.467 265 E N 0.714 120.922 120.200 0.014 0.000 2.478 265 E HA -0.000 4.350 4.350 0.000 0.000 0.194 265 E C -0.051 176.569 176.600 0.034 0.000 1.045 265 E CA 0.691 57.101 56.400 0.016 0.000 0.868 265 E CB 0.437 30.145 29.700 0.014 0.000 0.885 265 E HN 0.207 nan 8.360 nan 0.000 0.505 266 K N 0.847 121.279 120.400 0.052 0.000 2.842 266 K HA 0.407 4.727 4.320 0.000 0.000 0.176 266 K C -0.536 176.155 176.600 0.151 0.000 1.080 266 K CA -0.072 56.271 56.287 0.094 0.000 0.954 266 K CB 0.988 33.531 32.500 0.072 0.000 1.203 266 K HN -0.110 nan 8.250 nan 0.000 0.611 267 I N 1.374 122.027 120.570 0.138 0.000 2.465 267 I HA 0.584 4.754 4.170 0.000 0.000 0.291 267 I C -0.383 175.897 176.117 0.272 0.000 1.014 267 I CA -0.872 60.526 61.300 0.162 0.000 1.093 267 I CB 1.947 39.935 38.000 -0.019 0.000 1.267 267 I HN 0.328 nan 8.210 nan 0.000 0.431 268 A N 5.192 128.237 122.820 0.375 0.000 2.479 268 A HA 0.845 5.166 4.320 0.000 0.000 0.296 268 A C -1.513 176.303 177.584 0.387 0.000 1.121 268 A CA -0.664 51.603 52.037 0.385 0.000 0.743 268 A CB 2.244 21.417 19.000 0.287 0.000 1.323 268 A HN 0.452 nan 8.150 nan 0.000 0.415 269 V N 1.836 121.827 119.914 0.129 0.000 2.555 269 V HA 0.766 4.886 4.120 0.000 0.000 0.302 269 V C -1.039 174.964 176.094 -0.153 0.000 1.038 269 V CA -0.559 61.643 62.300 -0.164 0.000 0.887 269 V CB 1.106 32.500 31.823 -0.715 0.000 0.991 269 V HN 0.709 nan 8.190 nan 0.000 0.434 270 I N 5.221 125.679 120.570 -0.187 0.000 2.769 270 I HA 0.886 5.057 4.170 0.000 0.000 0.298 270 I C 0.164 175.884 176.117 -0.660 0.000 1.128 270 I CA -0.586 60.561 61.300 -0.255 0.000 1.031 270 I CB 2.476 40.468 38.000 -0.013 0.000 1.235 270 I HN 0.810 nan 8.210 nan 0.000 0.423 271 G N 2.096 110.456 108.800 -0.734 0.000 2.673 271 G HA2 0.315 4.276 3.960 0.000 0.000 0.292 271 G HA3 0.315 4.276 3.960 0.000 0.000 0.292 271 G C -2.256 172.272 174.900 -0.619 0.000 1.450 271 G CA -0.458 44.026 45.100 -1.028 0.000 0.837 271 G HN 0.701 nan 8.290 nan 0.000 0.505 272 H N 0.945 119.613 119.070 -0.670 0.000 2.457 272 H HA 0.565 5.121 4.556 0.000 0.000 0.335 272 H C 1.051 176.298 175.328 -0.134 0.000 1.115 272 H CA 0.491 56.350 56.048 -0.314 0.000 1.219 272 H CB 1.853 31.554 29.762 -0.102 0.000 1.471 272 H HN 0.924 nan 8.280 nan 0.000 0.491 273 S N 3.607 119.018 115.700 -0.482 0.000 4.155 273 S HA -0.373 4.097 4.470 0.000 0.000 0.542 273 S C 1.494 176.131 174.600 0.063 0.000 1.863 273 S CA 1.689 59.670 58.200 -0.364 0.000 4.239 273 S CB -1.739 60.988 63.200 -0.790 0.000 0.331 273 S HN 0.792 nan 8.310 nan 0.000 0.461 274 F N 2.158 122.167 119.950 0.099 0.000 2.154 274 F HA -0.062 4.465 4.527 0.000 0.000 0.301 274 F C 2.378 178.143 175.800 -0.058 0.000 1.087 274 F CA 1.323 59.448 58.000 0.209 0.000 1.274 274 F CB -0.725 38.394 39.000 0.199 0.000 1.009 274 F HN 0.560 nan 8.300 nan 0.000 0.485 275 G N -0.729 108.089 108.800 0.031 0.000 2.443 275 G HA2 -0.186 3.774 3.960 0.000 0.000 0.219 275 G HA3 -0.186 3.774 3.960 0.000 0.000 0.219 275 G C 1.734 176.497 174.900 -0.228 0.000 1.131 275 G CA 0.691 45.663 45.100 -0.214 0.000 0.775 275 G HN 0.519 nan 8.290 nan 0.000 0.547 276 G N 1.035 109.748 108.800 -0.146 0.000 2.394 276 G HA2 0.104 4.064 3.960 0.000 0.000 0.215 276 G HA3 0.104 4.064 3.960 0.000 0.000 0.215 276 G C 2.036 176.894 174.900 -0.069 0.000 1.165 276 G CA 1.339 46.359 45.100 -0.133 0.000 0.784 276 G HN 0.557 nan 8.290 nan 0.000 0.535 277 A N 0.477 123.306 122.820 0.014 0.000 1.940 277 A HA -0.038 4.282 4.320 0.000 0.000 0.219 277 A C 2.514 180.056 177.584 -0.070 0.000 1.176 277 A CA 2.472 54.505 52.037 -0.007 0.000 0.631 277 A CB -0.967 18.041 19.000 0.015 0.000 0.814 277 A HN 0.293 nan 8.150 nan 0.000 0.446 278 T N -0.299 114.196 114.554 -0.098 0.000 2.746 278 T HA -0.124 4.226 4.350 0.000 0.000 0.267 278 T C 1.866 176.427 174.700 -0.232 0.000 1.039 278 T CA 1.462 63.443 62.100 -0.200 0.000 1.142 278 T CB -0.483 68.212 68.868 -0.289 0.000 0.866 278 T HN 0.165 nan 8.240 nan 0.000 0.444 279 V N 1.457 121.221 119.914 -0.250 0.000 2.282 279 V HA -0.202 3.918 4.120 0.000 0.000 0.249 279 V C 2.374 178.331 176.094 -0.228 0.000 1.057 279 V CA 1.701 63.833 62.300 -0.280 0.000 1.032 279 V CB -0.591 31.063 31.823 -0.280 0.000 0.645 279 V HN 0.495 nan 8.190 nan 0.000 0.447 280 I N -0.660 119.805 120.570 -0.175 0.000 2.202 280 I HA -0.270 3.901 4.170 0.000 0.000 0.242 280 I C 2.634 178.661 176.117 -0.150 0.000 1.091 280 I CA 1.666 62.883 61.300 -0.138 0.000 1.368 280 I CB -0.395 37.559 38.000 -0.077 0.000 1.058 280 I HN 0.330 nan 8.210 nan 0.000 0.410 281 Q N 0.855 120.560 119.800 -0.158 0.000 2.061 281 Q HA -0.193 4.147 4.340 0.000 0.000 0.204 281 Q C 2.105 178.024 176.000 -0.135 0.000 0.984 281 Q CA 2.618 58.331 55.803 -0.150 0.000 0.846 281 Q CB -0.414 28.237 28.738 -0.144 0.000 0.902 281 Q HN 0.405 nan 8.270 nan 0.000 0.421 282 T N 0.780 115.230 114.554 -0.172 0.000 2.708 282 T HA -0.101 4.249 4.350 0.000 0.000 0.266 282 T C 1.733 176.367 174.700 -0.109 0.000 1.037 282 T CA 1.365 63.358 62.100 -0.180 0.000 1.146 282 T CB -0.318 68.324 68.868 -0.376 0.000 0.865 282 T HN 0.229 nan 8.240 nan 0.000 0.435 283 L N 1.646 122.790 121.223 -0.131 0.000 2.079 283 L HA -0.147 4.193 4.340 0.000 0.000 0.210 283 L C 2.880 179.745 176.870 -0.009 0.000 1.081 283 L CA 1.585 56.403 54.840 -0.037 0.000 0.752 283 L CB -0.779 41.245 42.059 -0.057 0.000 0.896 283 L HN 0.401 nan 8.230 nan 0.000 0.433 284 S N -1.077 114.595 115.700 -0.048 0.000 2.474 284 S HA -0.145 4.325 4.470 0.000 0.000 0.235 284 S C 1.550 176.137 174.600 -0.021 0.000 0.997 284 S CA 1.054 59.228 58.200 -0.044 0.000 0.949 284 S CB -0.123 63.024 63.200 -0.088 0.000 0.766 284 S HN 0.543 nan 8.310 nan 0.000 0.517 285 E N -0.016 120.180 120.200 -0.006 0.000 2.413 285 E HA 0.176 4.526 4.350 0.000 0.000 0.203 285 E C -0.558 176.074 176.600 0.053 0.000 0.957 285 E CA 0.133 56.540 56.400 0.012 0.000 0.950 285 E CB 0.412 30.113 29.700 0.002 0.000 0.957 285 E HN 0.379 nan 8.360 nan 0.000 0.497 286 D N 0.539 121.000 120.400 0.102 0.000 2.336 286 D HA 0.062 4.702 4.640 0.000 0.000 0.248 286 D C 0.287 176.695 176.300 0.181 0.000 1.326 286 D CA -0.144 53.953 54.000 0.161 0.000 0.973 286 D CB 0.939 41.911 40.800 0.287 0.000 1.255 286 D HN -0.243 nan 8.370 nan 0.000 0.558 287 Q N 1.804 121.658 119.800 0.090 0.000 2.515 287 Q HA 0.050 4.391 4.340 0.000 0.000 0.212 287 Q C 1.353 177.376 176.000 0.038 0.000 0.970 287 Q CA 0.366 56.212 55.803 0.071 0.000 0.941 287 Q CB 0.267 29.028 28.738 0.038 0.000 0.998 287 Q HN 0.496 nan 8.270 nan 0.000 0.518 288 R N -0.613 119.871 120.500 -0.026 0.000 2.148 288 R HA -0.025 4.315 4.340 0.000 0.000 0.227 288 R C 0.082 176.256 176.300 -0.210 0.000 1.103 288 R CA 0.382 56.388 56.100 -0.156 0.000 0.983 288 R CB 0.041 30.173 30.300 -0.279 0.000 0.874 288 R HN 0.057 nan 8.270 nan 0.000 0.451 289 F N 0.779 120.748 119.950 0.032 0.000 2.445 289 F HA 0.157 4.684 4.527 0.000 0.000 0.359 289 F C 1.375 177.198 175.800 0.037 0.000 1.101 289 F CA -0.287 57.736 58.000 0.040 0.000 1.177 289 F CB 0.906 39.922 39.000 0.025 0.000 1.110 289 F HN -0.318 nan 8.300 nan 0.000 0.522 290 R N 1.870 122.496 120.500 0.210 0.000 2.254 290 R HA 0.158 4.498 4.340 0.000 0.000 0.195 290 R C -0.011 176.365 176.300 0.127 0.000 0.957 290 R CA 0.374 56.554 56.100 0.134 0.000 1.024 290 R CB -0.678 29.683 30.300 0.103 0.000 0.952 290 R HN 0.718 nan 8.270 nan 0.000 0.484 291 C N -3.907 115.498 119.300 0.173 0.000 3.306 291 C HA 0.884 5.344 4.460 0.000 0.000 0.335 291 C C -0.145 174.945 174.990 0.166 0.000 1.382 291 C CA -0.927 58.188 59.018 0.162 0.000 1.254 291 C CB 1.577 29.438 27.740 0.200 0.000 1.555 291 C HN 0.306 nan 8.230 nan 0.000 0.463 292 G N 0.200 109.078 108.800 0.130 0.000 2.612 292 G HA2 0.786 4.746 3.960 0.000 0.000 0.298 292 G HA3 0.786 4.746 3.960 0.000 0.000 0.298 292 G C -1.693 173.169 174.900 -0.065 0.000 1.336 292 G CA -0.744 44.350 45.100 -0.010 0.000 0.953 292 G HN 0.981 nan 8.290 nan 0.000 0.482 293 I N 1.185 121.670 120.570 -0.142 0.000 2.447 293 I HA 0.518 4.688 4.170 0.000 0.000 0.287 293 I C 0.139 176.061 176.117 -0.325 0.000 1.023 293 I CA -0.905 60.241 61.300 -0.256 0.000 1.083 293 I CB 2.182 40.089 38.000 -0.155 0.000 1.245 293 I HN 0.581 nan 8.210 nan 0.000 0.434 294 A N 7.996 130.569 122.820 -0.410 0.000 2.271 294 A HA 0.762 5.083 4.320 0.000 0.000 0.317 294 A C -0.617 176.772 177.584 -0.325 0.000 1.245 294 A CA -0.438 51.399 52.037 -0.333 0.000 0.857 294 A CB 0.464 19.297 19.000 -0.277 0.000 1.175 294 A HN 0.717 nan 8.150 nan 0.000 0.512 295 L N 2.493 123.493 121.223 -0.372 0.000 2.262 295 L HA 0.303 4.644 4.340 0.000 0.000 0.288 295 L C -0.215 176.369 176.870 -0.477 0.000 1.035 295 L CA -0.575 53.885 54.840 -0.633 0.000 0.820 295 L CB 0.631 42.207 42.059 -0.804 0.000 1.204 295 L HN 0.730 nan 8.230 nan 0.000 0.424 296 D N 2.795 122.999 120.400 -0.327 0.000 2.697 296 D HA -0.178 4.463 4.640 0.000 0.000 0.235 296 D C 0.532 176.850 176.300 0.030 0.000 1.167 296 D CA 0.934 54.928 54.000 -0.009 0.000 0.656 296 D CB -0.124 40.726 40.800 0.083 0.000 1.025 296 D HN 0.721 nan 8.370 nan 0.000 0.419 297 A N 0.217 123.089 122.820 0.087 0.000 2.561 297 A HA 0.216 4.536 4.320 0.000 0.000 0.234 297 A C 0.219 177.977 177.584 0.290 0.000 1.055 297 A CA 0.329 52.452 52.037 0.143 0.000 0.756 297 A CB 0.194 19.320 19.000 0.211 0.000 0.986 297 A HN 0.433 nan 8.150 nan 0.000 0.505 298 W N 4.441 125.786 121.300 0.075 0.000 2.294 298 W HA 0.526 5.187 4.660 0.000 0.000 0.314 298 W C 0.111 176.686 176.519 0.094 0.000 1.044 298 W CA -1.213 56.219 57.345 0.144 0.000 1.284 298 W CB 0.947 30.463 29.460 0.093 0.000 1.231 298 W HN 0.613 nan 8.180 nan 0.000 0.419 299 M N 5.455 124.980 119.600 -0.125 0.000 2.541 299 M HA -0.013 4.467 4.480 0.000 0.000 0.252 299 M C 1.666 177.760 176.300 -0.343 0.000 1.125 299 M CA 0.295 55.491 55.300 -0.174 0.000 1.091 299 M CB -1.367 31.207 32.600 -0.044 0.000 1.420 299 M HN 0.641 nan 8.290 nan 0.000 0.486 300 F N 3.028 122.534 119.950 -0.741 0.000 2.115 300 F HA -0.187 4.340 4.527 0.000 0.000 0.300 300 F C -0.799 174.650 175.800 -0.585 0.000 1.092 300 F CA 2.181 59.813 58.000 -0.614 0.000 1.245 300 F CB -1.450 37.212 39.000 -0.565 0.000 0.995 300 F HN 0.148 nan 8.300 nan 0.000 0.481 301 P HA -0.108 nan 4.420 nan 0.000 0.222 301 P C -0.046 177.052 177.300 -0.338 0.000 1.147 301 P CA 0.996 63.817 63.100 -0.464 0.000 0.790 301 P CB -0.077 31.407 31.700 -0.360 0.000 0.780 302 L N -0.493 120.537 121.223 -0.322 0.000 2.380 302 L HA 0.318 4.658 4.340 0.000 0.000 0.273 302 L C 1.255 177.983 176.870 -0.238 0.000 1.138 302 L CA -0.680 54.010 54.840 -0.249 0.000 0.832 302 L CB 0.413 42.335 42.059 -0.228 0.000 1.124 302 L HN -0.028 nan 8.230 nan 0.000 0.454 303 G N 0.666 109.336 108.800 -0.217 0.000 2.476 303 G HA2 0.111 4.071 3.960 0.000 0.000 0.286 303 G HA3 0.111 4.071 3.960 0.000 0.000 0.286 303 G C 0.251 175.049 174.900 -0.170 0.000 1.177 303 G CA -0.449 44.550 45.100 -0.167 0.000 0.870 303 G HN 0.684 nan 8.290 nan 0.000 0.528 304 D N -0.048 120.325 120.400 -0.045 0.000 2.310 304 D HA -0.103 4.537 4.640 0.000 0.000 0.212 304 D C 2.382 178.694 176.300 0.020 0.000 0.965 304 D CA 0.778 54.833 54.000 0.093 0.000 0.879 304 D CB 0.236 41.108 40.800 0.119 0.000 0.921 304 D HN 0.699 nan 8.370 nan 0.000 0.510 305 E N 1.148 121.305 120.200 -0.071 0.000 2.338 305 E HA -0.124 4.226 4.350 0.000 0.000 0.197 305 E C 2.019 178.541 176.600 -0.129 0.000 1.007 305 E CA 0.752 57.112 56.400 -0.066 0.000 0.849 305 E CB -0.605 29.058 29.700 -0.061 0.000 0.774 305 E HN 0.315 nan 8.360 nan 0.000 0.506 306 V N -1.359 118.369 119.914 -0.310 0.000 2.548 306 V HA -0.191 3.930 4.120 0.000 0.000 0.249 306 V C 2.126 178.057 176.094 -0.272 0.000 1.055 306 V CA 1.108 63.202 62.300 -0.343 0.000 1.065 306 V CB -1.339 30.210 31.823 -0.457 0.000 0.681 306 V HN -0.019 nan 8.190 nan 0.000 0.462 307 Y N 3.078 123.372 120.300 -0.010 0.000 2.165 307 Y HA -0.164 4.386 4.550 0.000 0.000 0.286 307 Y C 3.096 178.999 175.900 0.006 0.000 1.155 307 Y CA 1.930 60.034 58.100 0.006 0.000 1.164 307 Y CB -1.166 37.303 38.460 0.015 0.000 0.978 307 Y HN 0.497 nan 8.280 nan 0.000 0.513 308 S N 0.042 115.826 115.700 0.140 0.000 2.555 308 S HA -0.040 4.431 4.470 0.000 0.000 0.230 308 S C 1.444 176.068 174.600 0.041 0.000 0.978 308 S CA 0.378 58.628 58.200 0.082 0.000 0.934 308 S CB -0.301 62.938 63.200 0.064 0.000 0.766 308 S HN 0.445 nan 8.310 nan 0.000 0.533 309 R N 0.389 120.900 120.500 0.017 0.000 2.427 309 R HA 0.434 4.774 4.340 0.000 0.000 0.262 309 R C -0.490 175.809 176.300 -0.002 0.000 0.943 309 R CA 0.042 56.141 56.100 -0.002 0.000 1.081 309 R CB 0.134 30.420 30.300 -0.025 0.000 1.166 309 R HN 0.445 nan 8.270 nan 0.000 0.534 310 I N 2.426 123.002 120.570 0.010 0.000 2.557 310 I HA 0.191 4.362 4.170 0.000 0.000 0.277 310 I C -1.650 174.472 176.117 0.008 0.000 1.106 310 I CA -1.857 59.446 61.300 0.005 0.000 1.180 310 I CB 1.667 39.667 38.000 0.001 0.000 1.392 310 I HN -0.158 nan 8.210 nan 0.000 0.506 311 P HA -0.070 nan 4.420 nan 0.000 0.225 311 P C 0.192 177.486 177.300 -0.009 0.000 1.156 311 P CA 0.748 63.850 63.100 0.003 0.000 0.787 311 P CB 0.285 31.990 31.700 0.008 0.000 0.802 312 Q N 1.212 121.009 119.800 -0.006 0.000 2.373 312 Q HA 0.242 4.582 4.340 0.000 0.000 0.255 312 Q C -2.244 173.726 176.000 -0.051 0.000 0.980 312 Q CA -1.713 54.081 55.803 -0.015 0.000 0.882 312 Q CB -1.020 27.730 28.738 0.020 0.000 1.249 312 Q HN 0.138 nan 8.270 nan 0.000 0.438 313 P HA 0.005 nan 4.420 nan 0.000 0.266 313 P C -1.344 175.987 177.300 0.052 0.000 1.195 313 P CA -0.043 62.959 63.100 -0.164 0.000 0.768 313 P CB 0.441 31.719 31.700 -0.703 0.000 0.838 314 L N 4.648 125.904 121.223 0.057 0.000 2.464 314 L HA 0.676 5.016 4.340 0.000 0.000 0.266 314 L C -1.904 174.799 176.870 -0.279 0.000 0.965 314 L CA -0.722 54.033 54.840 -0.141 0.000 0.833 314 L CB 1.466 43.357 42.059 -0.281 0.000 1.296 314 L HN 0.118 nan 8.230 nan 0.000 0.405 315 F N 5.209 124.677 119.950 -0.802 0.000 2.493 315 F HA 0.610 5.137 4.527 0.000 0.000 0.329 315 F C -1.519 173.888 175.800 -0.654 0.000 1.126 315 F CA -1.656 55.814 58.000 -0.884 0.000 0.937 315 F CB 1.283 39.308 39.000 -1.624 0.000 1.146 315 F HN 0.303 nan 8.300 nan 0.000 0.442 316 F N 6.873 126.777 119.950 -0.076 0.000 2.385 316 F HA 0.486 5.013 4.527 0.000 0.000 0.360 316 F C 0.033 175.585 175.800 -0.414 0.000 1.122 316 F CA -0.569 57.307 58.000 -0.208 0.000 1.090 316 F CB 0.995 39.989 39.000 -0.010 0.000 1.150 316 F HN 0.194 nan 8.300 nan 0.000 0.472 317 I N 4.633 124.978 120.570 -0.375 0.000 2.354 317 I HA 0.297 4.467 4.170 0.000 0.000 0.286 317 I C -0.630 175.466 176.117 -0.034 0.000 1.007 317 I CA -0.605 60.516 61.300 -0.299 0.000 1.167 317 I CB 0.813 38.563 38.000 -0.416 0.000 1.320 317 I HN 0.494 nan 8.210 nan 0.000 0.458 318 N N 3.661 122.432 118.700 0.118 0.000 2.430 318 N HA 0.419 5.159 4.740 0.000 0.000 0.298 318 N C -0.354 175.345 175.510 0.315 0.000 1.130 318 N CA -0.538 52.638 53.050 0.210 0.000 0.894 318 N CB 1.964 40.532 38.487 0.135 0.000 1.209 318 N HN 0.581 nan 8.380 nan 0.000 0.503 319 S N -1.079 114.856 115.700 0.391 0.000 2.632 319 S HA 0.201 4.671 4.470 0.000 0.000 0.271 319 S C 0.981 175.641 174.600 0.100 0.000 1.260 319 S CA -0.557 57.788 58.200 0.241 0.000 1.010 319 S CB 1.733 65.120 63.200 0.311 0.000 0.965 319 S HN 0.666 nan 8.310 nan 0.000 0.534 320 E N 0.124 120.255 120.200 -0.115 0.000 2.106 320 E HA -0.142 4.209 4.350 0.000 0.000 0.192 320 E C 0.569 177.067 176.600 -0.169 0.000 0.984 320 E CA 1.228 57.459 56.400 -0.282 0.000 0.806 320 E CB -0.138 29.156 29.700 -0.676 0.000 0.750 320 E HN 0.857 nan 8.360 nan 0.000 0.458 321 Y N -1.591 118.800 120.300 0.151 0.000 2.478 321 Y HA 0.093 4.644 4.550 0.000 0.000 0.261 321 Y C 1.444 177.480 175.900 0.226 0.000 1.127 321 Y CA -0.171 58.017 58.100 0.147 0.000 1.288 321 Y CB -0.137 38.388 38.460 0.107 0.000 1.084 321 Y HN 0.137 nan 8.280 nan 0.000 0.530 322 F N 0.791 120.908 119.950 0.278 0.000 2.187 322 F HA 0.059 4.586 4.527 0.000 0.000 0.295 322 F C 1.130 177.093 175.800 0.272 0.000 1.091 322 F CA 0.634 58.797 58.000 0.271 0.000 1.308 322 F CB -0.148 39.022 39.000 0.284 0.000 1.030 322 F HN -0.169 nan 8.300 nan 0.000 0.487 323 Q N 0.984 120.822 119.800 0.063 0.000 2.394 323 Q HA 0.172 4.512 4.340 0.000 0.000 0.248 323 Q C -1.178 174.795 176.000 -0.044 0.000 0.992 323 Q CA 0.089 55.813 55.803 -0.131 0.000 0.888 323 Q CB 0.909 29.619 28.738 -0.047 0.000 1.257 323 Q HN 0.524 nan 8.270 nan 0.000 0.462 324 Y N -2.702 117.480 120.300 -0.196 0.000 2.597 324 Y HA 0.389 4.940 4.550 0.000 0.000 0.340 324 Y C -2.355 173.487 175.900 -0.097 0.000 1.097 324 Y CA -2.674 55.343 58.100 -0.139 0.000 1.037 324 Y CB 0.624 38.982 38.460 -0.170 0.000 1.305 324 Y HN 0.275 nan 8.280 nan 0.000 0.463 325 P HA -0.257 nan 4.420 nan 0.000 0.215 325 P C 1.521 178.786 177.300 -0.058 0.000 1.157 325 P CA 3.291 66.376 63.100 -0.025 0.000 0.874 325 P CB -0.100 31.610 31.700 0.018 0.000 0.790 326 A N -0.940 121.914 122.820 0.056 0.000 1.978 326 A HA -0.259 4.061 4.320 0.000 0.000 0.220 326 A C 2.259 179.774 177.584 -0.115 0.000 1.170 326 A CA 2.259 54.322 52.037 0.042 0.000 0.636 326 A CB -1.634 17.496 19.000 0.217 0.000 0.810 326 A HN 0.174 nan 8.150 nan 0.000 0.448 327 N N -0.253 118.188 118.700 -0.432 0.000 2.173 327 N HA -0.057 4.683 4.740 0.000 0.000 0.184 327 N C 1.517 176.816 175.510 -0.351 0.000 1.025 327 N CA 1.258 53.993 53.050 -0.524 0.000 0.852 327 N CB -0.178 37.640 38.487 -1.115 0.000 0.998 327 N HN 0.314 nan 8.380 nan 0.000 0.427 328 I N 0.991 121.353 120.570 -0.347 0.000 2.208 328 I HA -0.235 3.936 4.170 0.000 0.000 0.245 328 I C 2.031 177.998 176.117 -0.251 0.000 1.097 328 I CA 1.029 62.161 61.300 -0.281 0.000 1.363 328 I CB -0.929 36.936 38.000 -0.224 0.000 1.051 328 I HN 0.245 nan 8.210 nan 0.000 0.413 329 I N 0.682 121.133 120.570 -0.198 0.000 2.208 329 I HA -0.322 3.849 4.170 0.000 0.000 0.245 329 I C 2.462 178.461 176.117 -0.197 0.000 1.097 329 I CA 1.433 62.628 61.300 -0.175 0.000 1.363 329 I CB -0.251 37.676 38.000 -0.121 0.000 1.051 329 I HN 0.222 nan 8.210 nan 0.000 0.413 330 K N 0.207 120.499 120.400 -0.180 0.000 2.097 330 K HA -0.113 4.207 4.320 0.000 0.000 0.205 330 K C 2.129 178.615 176.600 -0.190 0.000 1.050 330 K CA 1.283 57.466 56.287 -0.174 0.000 0.938 330 K CB -0.106 32.359 32.500 -0.059 0.000 0.718 330 K HN 0.271 nan 8.250 nan 0.000 0.442 331 M N 0.813 120.272 119.600 -0.235 0.000 2.108 331 M HA -0.203 4.277 4.480 0.000 0.000 0.261 331 M C 1.848 178.031 176.300 -0.195 0.000 1.066 331 M CA 1.692 56.771 55.300 -0.369 0.000 1.107 331 M CB -0.273 31.852 32.600 -0.792 0.000 1.356 331 M HN 0.025 nan 8.290 nan 0.000 0.406 332 K N 0.242 120.499 120.400 -0.239 0.000 2.211 332 K HA -0.104 4.217 4.320 0.000 0.000 0.203 332 K C 1.793 178.339 176.600 -0.091 0.000 1.050 332 K CA 0.893 57.056 56.287 -0.206 0.000 0.945 332 K CB -0.107 32.221 32.500 -0.285 0.000 0.732 332 K HN 0.323 nan 8.250 nan 0.000 0.451 333 K N 0.180 120.433 120.400 -0.245 0.000 2.360 333 K HA -0.105 4.216 4.320 0.000 0.000 0.201 333 K C 1.747 178.166 176.600 -0.300 0.000 1.046 333 K CA 0.834 56.865 56.287 -0.425 0.000 0.945 333 K CB -0.080 31.857 32.500 -0.938 0.000 0.750 333 K HN 0.209 nan 8.250 nan 0.000 0.464 334 C N 0.004 119.297 119.300 -0.013 0.000 2.514 334 C HA 0.047 4.507 4.460 0.000 0.000 0.271 334 C C 0.754 175.855 174.990 0.187 0.000 1.399 334 C CA -0.510 58.640 59.018 0.221 0.000 1.765 334 C CB -0.878 27.114 27.740 0.420 0.000 1.893 334 C HN 0.230 nan 8.230 nan 0.000 0.531 335 Y N 1.605 121.925 120.300 0.033 0.000 2.335 335 Y HA 0.406 4.956 4.550 0.000 0.000 0.331 335 Y C 0.667 176.583 175.900 0.025 0.000 1.094 335 Y CA 0.523 58.652 58.100 0.047 0.000 1.253 335 Y CB 0.592 39.066 38.460 0.023 0.000 1.203 335 Y HN 0.077 nan 8.280 nan 0.000 0.508 336 S N 4.144 119.916 115.700 0.119 0.000 2.537 336 S HA 0.252 4.722 4.470 0.000 0.000 0.270 336 S C -2.100 172.540 174.600 0.067 0.000 1.142 336 S CA -1.101 57.150 58.200 0.085 0.000 0.870 336 S CB 2.189 65.424 63.200 0.058 0.000 1.112 336 S HN 0.447 nan 8.310 nan 0.000 0.466 337 P HA -0.110 nan 4.420 nan 0.000 0.222 337 P C 0.513 177.834 177.300 0.035 0.000 1.147 337 P CA 1.167 64.298 63.100 0.052 0.000 0.790 337 P CB -0.102 31.625 31.700 0.044 0.000 0.780 338 D N -0.694 119.724 120.400 0.029 0.000 2.328 338 D HA 0.014 4.654 4.640 0.000 0.000 0.226 338 D C 0.205 176.510 176.300 0.010 0.000 1.066 338 D CA 0.192 54.203 54.000 0.020 0.000 0.861 338 D CB -0.037 40.775 40.800 0.020 0.000 0.912 338 D HN 0.180 nan 8.370 nan 0.000 0.521 339 K N 0.126 120.527 120.400 0.002 0.000 2.371 339 K HA 0.316 4.636 4.320 0.000 0.000 0.251 339 K C -0.942 175.629 176.600 -0.048 0.000 0.934 339 K CA -0.917 55.356 56.287 -0.024 0.000 0.798 339 K CB 2.260 34.745 32.500 -0.025 0.000 1.204 339 K HN -0.206 nan 8.250 nan 0.000 0.427 340 E N 2.536 122.696 120.200 -0.066 0.000 2.105 340 E HA 0.157 4.508 4.350 0.000 0.000 0.285 340 E C -1.196 175.346 176.600 -0.097 0.000 1.055 340 E CA -0.218 56.141 56.400 -0.068 0.000 0.843 340 E CB 0.560 30.198 29.700 -0.104 0.000 1.067 340 E HN 0.265 nan 8.360 nan 0.000 0.398 341 R N 3.317 123.732 120.500 -0.142 0.000 2.628 341 R HA 0.527 4.867 4.340 0.000 0.000 0.288 341 R C -0.942 175.324 176.300 -0.056 0.000 0.980 341 R CA -0.796 55.150 56.100 -0.256 0.000 0.891 341 R CB 1.465 31.221 30.300 -0.907 0.000 1.188 341 R HN 0.287 nan 8.270 nan 0.000 0.450 342 K N 2.566 123.040 120.400 0.123 0.000 2.426 342 K HA 0.514 4.834 4.320 0.000 0.000 0.251 342 K C -1.153 175.777 176.600 0.551 0.000 0.941 342 K CA -0.656 55.798 56.287 0.279 0.000 0.808 342 K CB 2.734 35.269 32.500 0.057 0.000 1.265 342 K HN 0.567 nan 8.250 nan 0.000 0.432 343 M N 4.019 123.937 119.600 0.530 0.000 2.386 343 M HA 0.532 5.012 4.480 0.000 0.000 0.293 343 M C -1.490 175.024 176.300 0.356 0.000 1.120 343 M CA -0.776 54.810 55.300 0.477 0.000 0.909 343 M CB 1.675 34.497 32.600 0.369 0.000 1.661 343 M HN 0.706 nan 8.290 nan 0.000 0.452 344 I N -0.144 120.597 120.570 0.285 0.000 2.934 344 I HA 0.761 4.931 4.170 0.000 0.000 0.306 344 I C -1.263 174.924 176.117 0.117 0.000 1.110 344 I CA -0.592 60.828 61.300 0.200 0.000 1.019 344 I CB 2.739 40.885 38.000 0.244 0.000 1.227 344 I HN 0.521 nan 8.210 nan 0.000 0.434 345 T N 4.543 119.151 114.554 0.091 0.000 2.848 345 T HA 0.565 4.915 4.350 0.000 0.000 0.285 345 T C -0.240 174.485 174.700 0.041 0.000 0.995 345 T CA -0.324 61.815 62.100 0.065 0.000 0.970 345 T CB 1.537 70.425 68.868 0.034 0.000 0.976 345 T HN 0.399 nan 8.240 nan 0.000 0.441 346 I N 3.510 124.099 120.570 0.032 0.000 2.337 346 I HA 0.253 4.423 4.170 0.000 0.000 0.291 346 I C 0.955 177.027 176.117 -0.075 0.000 1.046 346 I CA -0.599 60.690 61.300 -0.018 0.000 1.324 346 I CB 0.545 38.514 38.000 -0.052 0.000 1.409 346 I HN 0.366 nan 8.210 nan 0.000 0.494 347 R N 4.622 125.083 120.500 -0.065 0.000 2.585 347 R HA 0.157 4.497 4.340 0.000 0.000 0.275 347 R C 1.174 177.396 176.300 -0.128 0.000 1.018 347 R CA 0.754 56.796 56.100 -0.097 0.000 1.072 347 R CB 0.146 30.421 30.300 -0.042 0.000 0.953 347 R HN 1.025 nan 8.270 nan 0.000 0.419 348 G N 1.426 110.090 108.800 -0.228 0.000 2.148 348 G HA2 -0.321 3.640 3.960 0.000 0.000 0.254 348 G HA3 -0.321 3.640 3.960 0.000 0.000 0.254 348 G C 0.043 174.895 174.900 -0.080 0.000 0.981 348 G CA 0.497 45.528 45.100 -0.115 0.000 0.670 348 G HN 0.712 nan 8.290 nan 0.000 0.528 349 S N -1.063 114.500 115.700 -0.229 0.000 2.651 349 S HA 0.877 5.347 4.470 0.000 0.000 0.291 349 S C 0.224 174.831 174.600 0.011 0.000 1.141 349 S CA -0.122 58.010 58.200 -0.113 0.000 1.027 349 S CB 2.824 65.915 63.200 -0.182 0.000 1.043 349 S HN 1.757 nan 8.310 nan 0.000 0.530 350 V N -0.763 119.187 119.914 0.060 0.000 3.103 350 V HA 0.536 4.657 4.120 0.000 0.000 0.318 350 V C 1.563 177.732 176.094 0.126 0.000 1.114 350 V CA -0.670 61.728 62.300 0.164 0.000 1.020 350 V CB 0.956 32.825 31.823 0.076 0.000 1.085 350 V HN 1.145 nan 8.190 nan 0.000 0.446 351 H N 0.106 119.303 119.070 0.212 0.000 2.456 351 H HA -0.061 4.495 4.556 0.000 0.000 0.296 351 H C 1.305 176.815 175.328 0.303 0.000 1.079 351 H CA 1.755 57.966 56.048 0.271 0.000 1.322 351 H CB -0.086 29.609 29.762 -0.111 0.000 1.388 351 H HN 0.701 nan 8.280 nan 0.000 0.538 352 Q N 1.134 120.687 119.800 -0.412 0.000 2.488 352 Q HA -0.042 4.298 4.340 0.000 0.000 0.211 352 Q C 1.305 177.159 176.000 -0.243 0.000 0.967 352 Q CA 0.349 55.984 55.803 -0.281 0.000 0.926 352 Q CB -0.431 28.106 28.738 -0.334 0.000 0.992 352 Q HN 0.654 nan 8.270 nan 0.000 0.506 353 N N -0.364 118.159 118.700 -0.294 0.000 2.364 353 N HA -0.117 4.623 4.740 0.000 0.000 0.183 353 N C 0.802 175.991 175.510 -0.535 0.000 1.022 353 N CA 0.812 53.580 53.050 -0.470 0.000 0.883 353 N CB -0.062 38.095 38.487 -0.549 0.000 0.965 353 N HN 0.173 nan 8.380 nan 0.000 0.438 354 F N 0.169 119.989 119.950 -0.216 0.000 2.664 354 F HA 0.297 4.824 4.527 0.000 0.000 0.296 354 F C 1.210 176.893 175.800 -0.194 0.000 1.125 354 F CA -0.201 57.669 58.000 -0.217 0.000 1.444 354 F CB -0.072 38.736 39.000 -0.320 0.000 1.114 354 F HN -0.087 nan 8.300 nan 0.000 0.576 355 A N -0.239 122.481 122.820 -0.166 0.000 2.281 355 A HA 0.362 4.682 4.320 0.000 0.000 0.329 355 A C 0.690 178.139 177.584 -0.225 0.000 1.122 355 A CA -0.545 51.288 52.037 -0.339 0.000 0.850 355 A CB 0.416 19.195 19.000 -0.368 0.000 1.207 355 A HN 0.053 nan 8.150 nan 0.000 0.495 356 D N 0.248 120.536 120.400 -0.187 0.000 2.264 356 D HA -0.080 4.560 4.640 0.000 0.000 0.208 356 D C 1.005 177.232 176.300 -0.121 0.000 0.966 356 D CA 1.249 55.227 54.000 -0.037 0.000 0.864 356 D CB -0.209 40.617 40.800 0.044 0.000 0.933 356 D HN 0.554 nan 8.370 nan 0.000 0.499 357 F N 0.641 120.562 119.950 -0.049 0.000 2.408 357 F HA -0.116 4.411 4.527 0.000 0.000 0.300 357 F C 2.485 178.147 175.800 -0.230 0.000 1.090 357 F CA 0.770 58.719 58.000 -0.085 0.000 1.427 357 F CB -0.348 38.610 39.000 -0.071 0.000 1.070 357 F HN -0.099 nan 8.300 nan 0.000 0.549 358 T N -1.067 113.334 114.554 -0.256 0.000 3.025 358 T HA -0.157 4.193 4.350 0.000 0.000 0.270 358 T C 1.313 175.620 174.700 -0.654 0.000 1.126 358 T CA 1.205 63.005 62.100 -0.500 0.000 1.105 358 T CB -0.374 68.065 68.868 -0.716 0.000 0.884 358 T HN 0.158 nan 8.240 nan 0.000 0.522 359 F N -0.208 119.635 119.950 -0.178 0.000 2.704 359 F HA 0.536 5.063 4.527 0.000 0.000 0.304 359 F C 2.038 177.712 175.800 -0.210 0.000 1.094 359 F CA -0.284 57.589 58.000 -0.211 0.000 1.275 359 F CB -0.295 38.527 39.000 -0.297 0.000 1.073 359 F HN 0.123 nan 8.300 nan 0.000 0.586 360 A N -0.312 122.456 122.820 -0.086 0.000 2.072 360 A HA 0.108 4.428 4.320 0.000 0.000 0.216 360 A C 1.335 179.045 177.584 0.210 0.000 1.156 360 A CA 1.402 53.401 52.037 -0.064 0.000 0.701 360 A CB -0.702 18.118 19.000 -0.300 0.000 0.816 360 A HN 0.275 nan 8.150 nan 0.000 0.458 361 T N -4.323 110.330 114.554 0.165 0.000 2.888 361 T HA 0.610 4.960 4.350 0.000 0.000 0.288 361 T C 0.512 175.272 174.700 0.099 0.000 1.063 361 T CA -0.151 62.061 62.100 0.186 0.000 1.010 361 T CB 1.220 70.214 68.868 0.209 0.000 1.214 361 T HN 0.528 nan 8.240 nan 0.000 0.533 362 G N 0.111 108.962 108.800 0.085 0.000 2.651 362 G HA2 0.294 4.254 3.960 0.000 0.000 0.260 362 G HA3 0.294 4.254 3.960 0.000 0.000 0.260 362 G C 0.616 175.545 174.900 0.048 0.000 1.216 362 G CA -0.682 44.451 45.100 0.055 0.000 0.913 362 G HN 0.890 nan 8.290 nan 0.000 0.535 363 K N -0.248 120.174 120.400 0.037 0.000 2.009 363 K HA -0.140 4.180 4.320 0.000 0.000 0.210 363 K C 2.425 179.058 176.600 0.055 0.000 1.049 363 K CA 1.306 57.616 56.287 0.038 0.000 0.929 363 K CB -0.254 32.259 32.500 0.020 0.000 0.714 363 K HN 0.362 nan 8.250 nan 0.000 0.440 364 I N 1.030 121.622 120.570 0.036 0.000 2.163 364 I HA -0.254 3.916 4.170 0.000 0.000 0.240 364 I C 2.146 178.300 176.117 0.062 0.000 1.081 364 I CA 1.076 62.396 61.300 0.033 0.000 1.353 364 I CB -0.253 37.752 38.000 0.009 0.000 1.054 364 I HN 0.114 nan 8.210 nan 0.000 0.407 365 I N 0.582 121.186 120.570 0.057 0.000 2.226 365 I HA -0.203 3.967 4.170 0.000 0.000 0.245 365 I C 2.601 178.761 176.117 0.071 0.000 1.100 365 I CA 1.777 63.116 61.300 0.064 0.000 1.374 365 I CB -2.083 35.960 38.000 0.072 0.000 1.057 365 I HN 0.303 nan 8.210 nan 0.000 0.413 366 G N -0.282 108.561 108.800 0.072 0.000 2.418 366 G HA2 -0.277 3.683 3.960 0.000 0.000 0.217 366 G HA3 -0.277 3.683 3.960 0.000 0.000 0.217 366 G C 1.708 176.628 174.900 0.034 0.000 1.158 366 G CA 0.643 45.769 45.100 0.045 0.000 0.771 366 G HN 0.401 nan 8.290 nan 0.000 0.545 367 H N 0.289 119.348 119.070 -0.018 0.000 2.353 367 H HA 0.072 4.628 4.556 0.000 0.000 0.300 367 H C 2.618 177.931 175.328 -0.025 0.000 1.090 367 H CA 1.450 57.483 56.048 -0.024 0.000 1.327 367 H CB -0.040 29.711 29.762 -0.020 0.000 1.383 367 H HN 0.298 nan 8.280 nan 0.000 0.508 368 M N 0.066 119.737 119.600 0.119 0.000 2.159 368 M HA -0.142 4.338 4.480 0.000 0.000 0.263 368 M C 2.050 178.352 176.300 0.004 0.000 1.063 368 M CA 1.210 56.547 55.300 0.061 0.000 1.110 368 M CB 0.036 32.668 32.600 0.052 0.000 1.374 368 M HN 0.167 nan 8.290 nan 0.000 0.411 369 L N -0.390 120.830 121.223 -0.005 0.000 2.591 369 L HA 0.051 4.391 4.340 0.000 0.000 0.228 369 L C 0.484 177.315 176.870 -0.065 0.000 1.133 369 L CA 0.009 54.833 54.840 -0.027 0.000 0.880 369 L CB -0.294 41.762 42.059 -0.005 0.000 1.033 369 L HN 0.281 nan 8.230 nan 0.000 0.450 370 K N -0.078 120.262 120.400 -0.100 0.000 3.069 370 K HA -0.207 4.113 4.320 0.000 0.000 0.267 370 K C 0.874 177.382 176.600 -0.153 0.000 1.082 370 K CA 0.394 56.593 56.287 -0.147 0.000 0.782 370 K CB -1.708 30.729 32.500 -0.106 0.000 1.230 370 K HN 0.389 nan 8.250 nan 0.000 0.488 371 L N -0.550 120.597 121.223 -0.125 0.000 2.375 371 L HA 0.031 4.372 4.340 0.000 0.000 0.215 371 L C 0.785 177.553 176.870 -0.169 0.000 1.108 371 L CA 0.816 55.577 54.840 -0.132 0.000 0.830 371 L CB 0.009 42.032 42.059 -0.059 0.000 0.959 371 L HN 0.132 nan 8.230 nan 0.000 0.457 372 K N -0.557 119.752 120.400 -0.151 0.000 2.385 372 K HA 0.553 4.873 4.320 0.000 0.000 0.248 372 K C -0.057 176.447 176.600 -0.160 0.000 0.955 372 K CA -0.556 55.646 56.287 -0.142 0.000 0.816 372 K CB 2.268 34.732 32.500 -0.060 0.000 1.250 372 K HN -0.078 nan 8.250 nan 0.000 0.434 373 G N -0.058 108.693 108.800 -0.082 0.000 2.702 373 G HA2 0.057 4.018 3.960 0.000 0.000 0.254 373 G HA3 0.057 4.018 3.960 0.000 0.000 0.254 373 G C 0.027 175.032 174.900 0.176 0.000 1.380 373 G CA -0.311 44.792 45.100 0.005 0.000 1.042 373 G HN 0.572 nan 8.290 nan 0.000 0.557 374 D N -0.784 119.780 120.400 0.274 0.000 2.144 374 D HA -0.064 4.576 4.640 0.000 0.000 0.200 374 D C 1.295 177.666 176.300 0.119 0.000 0.978 374 D CA 0.414 54.562 54.000 0.246 0.000 0.833 374 D CB 0.144 41.092 40.800 0.247 0.000 0.961 374 D HN 0.167 nan 8.370 nan 0.000 0.470 375 I N 1.560 122.173 120.570 0.071 0.000 2.696 375 I HA -0.080 4.090 4.170 0.000 0.000 0.284 375 I C 0.578 176.694 176.117 -0.002 0.000 1.129 375 I CA -0.289 61.019 61.300 0.014 0.000 1.410 375 I CB 0.808 38.791 38.000 -0.029 0.000 1.399 375 I HN -0.140 nan 8.210 nan 0.000 0.579 376 D N 4.628 125.025 120.400 -0.006 0.000 2.455 376 D HA -0.034 4.606 4.640 0.000 0.000 0.241 376 D C 0.739 177.017 176.300 -0.037 0.000 1.138 376 D CA 0.173 54.167 54.000 -0.009 0.000 0.877 376 D CB 1.412 42.215 40.800 0.005 0.000 1.187 376 D HN 0.591 nan 8.370 nan 0.000 0.451 377 S N 3.504 119.170 115.700 -0.057 0.000 2.399 377 S HA -0.127 4.344 4.470 0.000 0.000 0.231 377 S C 1.607 176.239 174.600 0.054 0.000 1.022 377 S CA 0.526 58.642 58.200 -0.140 0.000 0.983 377 S CB -0.033 62.923 63.200 -0.407 0.000 0.803 377 S HN 0.569 nan 8.310 nan 0.000 0.480 378 N N 1.190 119.989 118.700 0.165 0.000 2.188 378 N HA -0.037 4.703 4.740 0.000 0.000 0.184 378 N C 1.784 177.309 175.510 0.025 0.000 1.018 378 N CA 0.957 54.088 53.050 0.136 0.000 0.858 378 N CB -0.373 38.154 38.487 0.066 0.000 0.989 378 N HN 0.206 nan 8.380 nan 0.000 0.426 379 V N 1.975 121.890 119.914 0.000 0.000 2.287 379 V HA -0.238 3.882 4.120 0.000 0.000 0.248 379 V C 2.527 178.590 176.094 -0.052 0.000 1.053 379 V CA 1.973 64.259 62.300 -0.025 0.000 1.027 379 V CB -0.900 30.912 31.823 -0.019 0.000 0.646 379 V HN 0.284 nan 8.190 nan 0.000 0.447 380 A N -0.382 122.392 122.820 -0.076 0.000 1.873 380 A HA -0.175 4.145 4.320 0.000 0.000 0.215 380 A C 2.144 179.643 177.584 -0.143 0.000 1.186 380 A CA 1.971 53.924 52.037 -0.139 0.000 0.616 380 A CB -0.560 18.305 19.000 -0.225 0.000 0.823 380 A HN 0.429 nan 8.150 nan 0.000 0.442 381 I N 0.210 120.724 120.570 -0.093 0.000 2.394 381 I HA -0.166 4.004 4.170 0.000 0.000 0.251 381 I C 1.463 177.535 176.117 -0.075 0.000 1.136 381 I CA 1.472 62.741 61.300 -0.052 0.000 1.425 381 I CB -0.299 37.758 38.000 0.094 0.000 1.079 381 I HN 0.239 nan 8.210 nan 0.000 0.425 382 D N 0.002 120.350 120.400 -0.087 0.000 2.117 382 D HA -0.151 4.489 4.640 0.000 0.000 0.197 382 D C 2.312 178.500 176.300 -0.187 0.000 0.987 382 D CA 1.287 55.198 54.000 -0.148 0.000 0.829 382 D CB -0.217 40.510 40.800 -0.123 0.000 0.961 382 D HN 0.302 nan 8.370 nan 0.000 0.460 383 L N 0.049 121.198 121.223 -0.123 0.000 2.017 383 L HA -0.150 4.190 4.340 0.000 0.000 0.208 383 L C 2.530 179.358 176.870 -0.070 0.000 1.073 383 L CA 1.010 55.793 54.840 -0.094 0.000 0.745 383 L CB -0.430 41.604 42.059 -0.042 0.000 0.894 383 L HN -0.007 nan 8.230 nan 0.000 0.432 384 S N -0.093 115.581 115.700 -0.044 0.000 2.368 384 S HA -0.154 4.317 4.470 0.000 0.000 0.224 384 S C 1.854 176.430 174.600 -0.041 0.000 1.029 384 S CA 1.453 59.665 58.200 0.020 0.000 0.988 384 S CB -0.185 63.111 63.200 0.160 0.000 0.838 384 S HN 0.418 nan 8.310 nan 0.000 0.462 385 N N 1.226 119.857 118.700 -0.114 0.000 2.142 385 N HA -0.007 4.733 4.740 0.000 0.000 0.186 385 N C 1.699 177.011 175.510 -0.330 0.000 1.023 385 N CA 1.060 53.990 53.050 -0.199 0.000 0.852 385 N CB -0.280 38.074 38.487 -0.221 0.000 0.998 385 N HN 0.500 nan 8.380 nan 0.000 0.424 386 K N 0.709 120.835 120.400 -0.456 0.000 2.062 386 K HA 0.107 4.427 4.320 0.000 0.000 0.205 386 K C 2.097 178.570 176.600 -0.212 0.000 1.051 386 K CA 0.989 56.815 56.287 -0.769 0.000 0.941 386 K CB -0.094 31.613 32.500 -1.323 0.000 0.719 386 K HN 0.082 nan 8.250 nan 0.000 0.440 387 A N 1.207 124.021 122.820 -0.011 0.000 1.908 387 A HA -0.188 4.132 4.320 0.000 0.000 0.218 387 A C 2.213 180.038 177.584 0.402 0.000 1.181 387 A CA 1.992 54.195 52.037 0.278 0.000 0.627 387 A CB -0.638 18.591 19.000 0.382 0.000 0.818 387 A HN 0.179 nan 8.150 nan 0.000 0.445 388 S N -0.129 115.714 115.700 0.239 0.000 2.368 388 S HA -0.121 4.349 4.470 0.000 0.000 0.225 388 S C 1.833 176.553 174.600 0.199 0.000 1.030 388 S CA 1.520 59.862 58.200 0.237 0.000 0.999 388 S CB -0.494 62.727 63.200 0.035 0.000 0.844 388 S HN 0.507 nan 8.310 nan 0.000 0.459 389 L N 1.105 122.337 121.223 0.016 0.000 2.042 389 L HA -0.169 4.171 4.340 0.000 0.000 0.210 389 L C 2.792 179.866 176.870 0.340 0.000 1.076 389 L CA 1.275 56.104 54.840 -0.019 0.000 0.749 389 L CB -0.694 41.074 42.059 -0.485 0.000 0.893 389 L HN 0.330 nan 8.230 nan 0.000 0.432 390 A N -0.414 122.650 122.820 0.406 0.000 1.902 390 A HA -0.266 4.054 4.320 0.000 0.000 0.217 390 A C 2.177 179.926 177.584 0.276 0.000 1.181 390 A CA 1.566 53.837 52.037 0.390 0.000 0.623 390 A CB -0.835 18.388 19.000 0.371 0.000 0.818 390 A HN 0.383 nan 8.150 nan 0.000 0.443 391 F N 0.449 120.486 119.950 0.145 0.000 2.102 391 F HA -0.110 4.417 4.527 0.000 0.000 0.298 391 F C 1.948 177.861 175.800 0.188 0.000 1.105 391 F CA 1.669 59.730 58.000 0.102 0.000 1.239 391 F CB -0.214 38.848 39.000 0.104 0.000 0.991 391 F HN 0.134 nan 8.300 nan 0.000 0.474 392 L N -0.091 121.365 121.223 0.388 0.000 2.083 392 L HA -0.252 4.088 4.340 0.000 0.000 0.209 392 L C 2.549 179.577 176.870 0.265 0.000 1.083 392 L CA 1.805 56.854 54.840 0.349 0.000 0.752 392 L CB -0.887 41.436 42.059 0.440 0.000 0.899 392 L HN 0.266 nan 8.230 nan 0.000 0.433 393 Q N 0.704 120.684 119.800 0.300 0.000 2.050 393 Q HA -0.281 4.059 4.340 0.000 0.000 0.202 393 Q C 2.239 178.199 176.000 -0.068 0.000 0.980 393 Q CA 1.934 57.831 55.803 0.157 0.000 0.840 393 Q CB 0.009 28.863 28.738 0.195 0.000 0.898 393 Q HN 0.305 nan 8.270 nan 0.000 0.424 394 K N -0.957 119.323 120.400 -0.200 0.000 2.026 394 K HA -0.178 4.142 4.320 0.000 0.000 0.208 394 K C 1.663 177.915 176.600 -0.581 0.000 1.048 394 K CA 1.678 57.678 56.287 -0.477 0.000 0.929 394 K CB 0.018 32.065 32.500 -0.754 0.000 0.713 394 K HN 0.427 nan 8.250 nan 0.000 0.439 395 H N -0.760 118.159 119.070 -0.253 0.000 2.592 395 H HA 0.122 4.678 4.556 0.000 0.000 0.265 395 H C 1.349 176.624 175.328 -0.089 0.000 0.955 395 H CA 0.491 56.400 56.048 -0.232 0.000 1.175 395 H CB 0.560 30.067 29.762 -0.426 0.000 1.433 395 H HN 0.185 nan 8.280 nan 0.000 0.537 396 L N -0.661 120.583 121.223 0.036 0.000 2.616 396 L HA 0.242 4.582 4.340 0.000 0.000 0.229 396 L C 1.088 177.938 176.870 -0.034 0.000 1.110 396 L CA 0.376 55.248 54.840 0.053 0.000 0.884 396 L CB 0.456 42.598 42.059 0.138 0.000 1.115 396 L HN 0.245 nan 8.230 nan 0.000 0.481 397 G N 1.682 110.422 108.800 -0.101 0.000 2.246 397 G HA2 -0.263 3.697 3.960 0.000 0.000 0.273 397 G HA3 -0.263 3.697 3.960 0.000 0.000 0.273 397 G C 0.095 174.761 174.900 -0.390 0.000 1.055 397 G CA -0.149 44.827 45.100 -0.205 0.000 0.851 397 G HN 0.218 nan 8.290 nan 0.000 0.500 398 L N 0.229 121.285 121.223 -0.278 0.000 2.439 398 L HA 0.311 4.651 4.340 0.000 0.000 0.269 398 L C 0.905 177.497 176.870 -0.464 0.000 1.179 398 L CA -0.617 54.027 54.840 -0.326 0.000 0.828 398 L CB 0.510 42.492 42.059 -0.130 0.000 1.106 398 L HN 0.206 nan 8.230 nan 0.000 0.467 399 H N 2.809 121.797 119.070 -0.136 0.000 2.452 399 H HA 0.328 4.884 4.556 0.000 0.000 0.240 399 H C -0.285 174.916 175.328 -0.211 0.000 1.498 399 H CA -0.265 55.697 56.048 -0.143 0.000 1.142 399 H CB 0.042 29.747 29.762 -0.094 0.000 1.599 399 H HN 0.455 nan 8.280 nan 0.000 0.527 400 K N 0.803 121.019 120.400 -0.306 0.000 2.270 400 K HA 0.134 4.454 4.320 0.000 0.000 0.248 400 K C 0.727 177.074 176.600 -0.423 0.000 1.076 400 K CA -0.508 55.475 56.287 -0.506 0.000 0.957 400 K CB 0.653 32.413 32.500 -1.234 0.000 1.400 400 K HN 0.246 nan 8.250 nan 0.000 0.573 401 D N -0.411 119.725 120.400 -0.439 0.000 2.593 401 D HA 0.080 4.720 4.640 0.000 0.000 0.241 401 D C 0.511 176.708 176.300 -0.172 0.000 1.257 401 D CA -0.125 53.737 54.000 -0.231 0.000 0.828 401 D CB -0.203 40.505 40.800 -0.154 0.000 1.049 401 D HN 0.119 nan 8.370 nan 0.000 0.490 402 F N 1.896 121.785 119.950 -0.103 0.000 2.604 402 F HA 0.007 4.534 4.527 0.000 0.000 0.298 402 F C 1.704 177.460 175.800 -0.074 0.000 1.131 402 F CA 0.084 58.052 58.000 -0.053 0.000 1.457 402 F CB -0.741 38.407 39.000 0.247 0.000 1.095 402 F HN 0.062 nan 8.300 nan 0.000 0.574 403 D N 0.867 121.286 120.400 0.031 0.000 2.378 403 D HA -0.229 4.412 4.640 0.000 0.000 0.222 403 D C 1.690 177.938 176.300 -0.088 0.000 0.980 403 D CA 0.775 54.771 54.000 -0.006 0.000 0.907 403 D CB -0.970 39.805 40.800 -0.041 0.000 0.899 403 D HN 0.565 nan 8.370 nan 0.000 0.527 404 Q N -0.438 119.194 119.800 -0.280 0.000 2.297 404 Q HA -0.144 4.197 4.340 0.000 0.000 0.208 404 Q C 0.693 176.496 176.000 -0.328 0.000 0.981 404 Q CA 0.841 56.397 55.803 -0.412 0.000 0.876 404 Q CB -0.448 27.875 28.738 -0.691 0.000 0.921 404 Q HN 0.369 nan 8.270 nan 0.000 0.446 405 W N 1.055 122.413 121.300 0.095 0.000 3.102 405 W HA 0.231 4.891 4.660 0.000 0.000 0.401 405 W C 0.182 176.752 176.519 0.085 0.000 1.070 405 W CA -0.901 56.497 57.345 0.087 0.000 1.921 405 W CB 0.292 29.805 29.460 0.087 0.000 1.118 405 W HN 0.205 nan 8.180 nan 0.000 0.647 406 D N 0.533 121.050 120.400 0.194 0.000 2.158 406 D HA -0.185 4.455 4.640 0.000 0.000 0.197 406 D C 2.298 178.679 176.300 0.135 0.000 0.995 406 D CA 1.762 55.843 54.000 0.134 0.000 0.846 406 D CB -0.502 40.334 40.800 0.061 0.000 0.941 406 D HN 0.196 nan 8.370 nan 0.000 0.456 407 C N -0.182 119.202 119.300 0.140 0.000 2.419 407 C HA 0.035 4.495 4.460 0.000 0.000 0.283 407 C C 2.649 177.730 174.990 0.152 0.000 1.373 407 C CA -0.143 58.950 59.018 0.126 0.000 1.781 407 C CB -1.492 26.316 27.740 0.113 0.000 1.886 407 C HN 0.240 nan 8.230 nan 0.000 0.520 408 L N 0.657 121.999 121.223 0.199 0.000 2.156 408 L HA 0.009 4.349 4.340 0.000 0.000 0.208 408 L C 2.792 179.807 176.870 0.241 0.000 1.095 408 L CA 1.272 56.238 54.840 0.210 0.000 0.770 408 L CB -0.537 41.655 42.059 0.222 0.000 0.914 408 L HN 0.294 nan 8.230 nan 0.000 0.439 409 I N -0.068 120.617 120.570 0.193 0.000 2.335 409 I HA -0.227 3.944 4.170 0.000 0.000 0.251 409 I C 1.915 178.104 176.117 0.121 0.000 1.129 409 I CA 1.055 62.397 61.300 0.069 0.000 1.402 409 I CB -0.222 37.730 38.000 -0.079 0.000 1.069 409 I HN 0.277 nan 8.210 nan 0.000 0.424 410 E N 0.778 121.055 120.200 0.128 0.000 2.476 410 E HA 0.097 4.447 4.350 0.000 0.000 0.191 410 E C 1.480 178.163 176.600 0.137 0.000 1.064 410 E CA 0.609 57.084 56.400 0.125 0.000 0.866 410 E CB 0.106 29.864 29.700 0.097 0.000 0.952 410 E HN 0.510 nan 8.360 nan 0.000 0.492 411 G N 2.532 111.429 108.800 0.163 0.000 2.160 411 G HA2 -0.273 3.687 3.960 0.000 0.000 0.251 411 G HA3 -0.273 3.687 3.960 0.000 0.000 0.251 411 G C -0.093 174.871 174.900 0.108 0.000 1.008 411 G CA 0.397 45.582 45.100 0.143 0.000 0.724 411 G HN 0.248 nan 8.290 nan 0.000 0.514 412 D N 0.692 121.156 120.400 0.108 0.000 2.522 412 D HA 0.516 5.156 4.640 0.000 0.000 0.218 412 D C -0.082 176.271 176.300 0.088 0.000 1.149 412 D CA -0.011 54.042 54.000 0.089 0.000 0.981 412 D CB 0.060 40.911 40.800 0.084 0.000 1.041 412 D HN 0.418 nan 8.370 nan 0.000 0.518 413 D N 0.394 120.840 120.400 0.076 0.000 2.663 413 D HA 0.095 4.735 4.640 0.000 0.000 0.233 413 D C 0.659 176.990 176.300 0.052 0.000 1.240 413 D CA -0.449 53.592 54.000 0.068 0.000 0.774 413 D CB 1.168 42.012 40.800 0.073 0.000 1.443 413 D HN -0.039 nan 8.370 nan 0.000 0.441 414 E N 0.406 120.633 120.200 0.044 0.000 2.209 414 E HA -0.144 4.207 4.350 0.000 0.000 0.196 414 E C 0.357 176.973 176.600 0.027 0.000 0.993 414 E CA 0.934 57.354 56.400 0.034 0.000 0.819 414 E CB -0.073 29.646 29.700 0.032 0.000 0.745 414 E HN 0.344 nan 8.360 nan 0.000 0.477 415 N N -0.308 118.407 118.700 0.025 0.000 2.238 415 N HA 0.178 4.918 4.740 0.000 0.000 0.222 415 N C -0.648 174.870 175.510 0.013 0.000 1.133 415 N CA -0.180 52.877 53.050 0.012 0.000 0.854 415 N CB 0.681 39.169 38.487 0.002 0.000 1.041 415 N HN -0.077 nan 8.380 nan 0.000 0.510 416 L N 0.498 121.740 121.223 0.032 0.000 2.323 416 L HA 0.624 4.964 4.340 0.000 0.000 0.265 416 L C -0.734 176.164 176.870 0.046 0.000 1.012 416 L CA -0.999 53.868 54.840 0.045 0.000 0.820 416 L CB 2.287 44.391 42.059 0.075 0.000 1.334 416 L HN -0.095 nan 8.230 nan 0.000 0.427 417 I N 2.494 123.095 120.570 0.051 0.000 2.436 417 I HA 0.339 4.509 4.170 0.000 0.000 0.289 417 I C -2.337 173.825 176.117 0.076 0.000 1.010 417 I CA -2.001 59.329 61.300 0.049 0.000 1.098 417 I CB 2.443 40.460 38.000 0.029 0.000 1.266 417 I HN 0.257 nan 8.210 nan 0.000 0.434 418 P HA 0.176 nan 4.420 nan 0.000 0.271 418 P C 0.566 177.916 177.300 0.082 0.000 1.216 418 P CA 0.709 63.869 63.100 0.100 0.000 0.771 418 P CB 0.920 32.673 31.700 0.087 0.000 0.864 419 G N 2.264 111.127 108.800 0.106 0.000 2.536 419 G HA2 -0.196 3.765 3.960 0.000 0.000 0.280 419 G HA3 -0.196 3.765 3.960 0.000 0.000 0.280 419 G C -0.391 174.530 174.900 0.034 0.000 1.152 419 G CA 0.459 45.597 45.100 0.063 0.000 0.970 419 G HN 0.816 nan 8.290 nan 0.000 0.549 420 T N 0.269 114.818 114.554 -0.007 0.000 2.896 420 T HA 0.550 4.900 4.350 0.000 0.000 0.297 420 T C 1.202 175.892 174.700 -0.017 0.000 1.108 420 T CA 0.535 62.624 62.100 -0.019 0.000 1.004 420 T CB 1.269 70.102 68.868 -0.058 0.000 1.159 420 T HN 1.095 nan 8.240 nan 0.000 0.499 421 N N 2.694 121.386 118.700 -0.013 0.000 2.422 421 N HA 0.019 4.759 4.740 0.000 0.000 0.181 421 N C 0.387 175.893 175.510 -0.008 0.000 1.080 421 N CA 0.048 53.094 53.050 -0.007 0.000 0.893 421 N CB 0.085 38.570 38.487 -0.004 0.000 0.973 421 N HN 0.432 nan 8.380 nan 0.000 0.456 422 I N 2.178 122.736 120.570 -0.021 0.000 2.416 422 I HA 0.137 4.308 4.170 0.000 0.000 0.288 422 I C -0.116 175.980 176.117 -0.035 0.000 1.051 422 I CA -0.613 60.673 61.300 -0.023 0.000 1.375 422 I CB 0.031 38.007 38.000 -0.040 0.000 1.407 422 I HN -0.035 nan 8.210 nan 0.000 0.516 423 N N 3.413 122.099 118.700 -0.023 0.000 2.479 423 N HA 0.373 5.113 4.740 0.000 0.000 0.285 423 N C -0.007 175.482 175.510 -0.035 0.000 1.075 423 N CA -0.147 52.886 53.050 -0.028 0.000 0.967 423 N CB 1.153 39.630 38.487 -0.016 0.000 1.137 423 N HN 0.622 nan 8.380 nan 0.000 0.472 424 T N 0.779 115.304 114.554 -0.048 0.000 3.477 424 T HA 0.162 4.512 4.350 0.000 0.000 0.277 424 T C -0.267 174.403 174.700 -0.051 0.000 1.090 424 T CA -0.542 61.529 62.100 -0.049 0.000 1.635 424 T CB -0.170 68.659 68.868 -0.065 0.000 0.817 424 T HN 0.316 nan 8.240 nan 0.000 0.609 425 T N 0.000 114.531 114.554 -0.038 0.000 3.816 425 T HA 0.000 4.350 4.350 0.000 0.000 0.228 425 T CA 0.000 62.079 62.100 -0.036 0.000 1.349 425 T CB 0.000 68.853 68.868 -0.026 0.000 0.612 425 T HN 0.000 nan 8.240 nan 0.000 0.658