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 3gvt_1_A DATA FIRST_RESID 706 DATA SEQUENCE GRSRLLEDFR NNRFPNLQLR DLIGHIVEFS QDQHGSRFIQ QKLERATPAE DATA SEQUENCE RQIVFNEILQ AAYQLMTDVF GNYVIQKFFE FGSLDQKLAL ATRIRGHVLP DATA SEQUENCE LALQMYGCRV IQKALESISS DQQXXSEMVK ELDGHVLKCV KDQNGNHVVQ DATA SEQUENCE KCIECVQPQS LQFIIDAFKG QVFVLSTHPY GCRVIQRILE HCTAEQTLPI DATA SEQUENCE LEELHQHTEQ LVQDQYGNYV IQHVLEHGRP EDKSKIVSEI RGKVLALSQH DATA SEQUENCE KFASNVVEKC VTHASRAERA LLIDEVCCQN DGPHSALYTM MKDQYANYVV DATA SEQUENCE QKMIDMAEPA QRKIIMHKIR PHITTLRKYT YGKHILAKLE KYYL 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 706 G HA2 0.000 nan 3.960 nan 0.000 0.244 706 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 706 G C 0.000 174.904 174.900 0.007 0.000 0.946 706 G CA 0.000 45.097 45.100 -0.006 0.000 0.502 707 R N -0.001 120.508 120.500 0.014 0.000 2.622 707 R HA 0.359 4.701 4.340 0.002 0.000 0.180 707 R C 0.541 176.871 176.300 0.049 0.000 0.813 707 R CA 0.342 56.462 56.100 0.033 0.000 1.049 707 R CB 0.358 30.684 30.300 0.044 0.000 1.438 707 R HN 0.137 nan 8.270 nan 0.000 0.636 708 S N 1.163 116.901 115.700 0.063 0.000 2.584 708 S HA 0.191 4.662 4.470 0.002 0.000 0.273 708 S C 0.686 175.318 174.600 0.054 0.000 1.311 708 S CA -0.391 57.859 58.200 0.083 0.000 1.034 708 S CB 1.887 65.162 63.200 0.125 0.000 0.939 708 S HN 0.213 nan 8.310 nan 0.000 0.513 709 R N 1.022 121.556 120.500 0.056 0.000 2.075 709 R HA -0.081 4.260 4.340 0.002 0.000 0.232 709 R C 2.065 178.422 176.300 0.094 0.000 1.126 709 R CA 1.069 57.201 56.100 0.054 0.000 0.963 709 R CB -0.462 29.869 30.300 0.052 0.000 0.858 709 R HN 0.627 nan 8.270 nan 0.000 0.435 710 L N 1.288 122.570 121.223 0.099 0.000 2.021 710 L HA -0.238 4.103 4.340 0.002 0.000 0.215 710 L C 2.230 179.293 176.870 0.322 0.000 1.074 710 L CA 1.640 56.592 54.840 0.187 0.000 0.760 710 L CB -0.682 41.328 42.059 -0.082 0.000 0.889 710 L HN 0.249 nan 8.230 nan 0.000 0.433 711 L N -0.378 120.951 121.223 0.177 0.000 1.976 711 L HA -0.235 4.106 4.340 0.002 0.000 0.209 711 L C 2.468 179.361 176.870 0.039 0.000 1.071 711 L CA 1.986 56.806 54.840 -0.034 0.000 0.746 711 L CB -0.816 41.117 42.059 -0.210 0.000 0.890 711 L HN 0.386 nan 8.230 nan 0.000 0.432 712 E N -0.819 119.389 120.200 0.014 0.000 2.153 712 E HA -0.225 4.126 4.350 0.002 0.000 0.194 712 E C 1.724 178.293 176.600 -0.053 0.000 0.988 712 E CA 1.226 57.611 56.400 -0.026 0.000 0.811 712 E CB 0.000 29.684 29.700 -0.027 0.000 0.746 712 E HN 0.556 nan 8.360 nan 0.000 0.466 713 D N -0.040 120.352 120.400 -0.013 0.000 2.097 713 D HA -0.162 4.479 4.640 0.002 0.000 0.197 713 D C 1.611 177.787 176.300 -0.207 0.000 0.984 713 D CA 0.716 54.622 54.000 -0.156 0.000 0.826 713 D CB -0.411 40.287 40.800 -0.170 0.000 0.973 713 D HN 0.144 nan 8.370 nan 0.000 0.460 714 F N 1.872 121.788 119.950 -0.058 0.000 2.126 714 F HA -0.131 4.398 4.527 0.002 0.000 0.299 714 F C 2.029 177.760 175.800 -0.116 0.000 1.096 714 F CA 1.366 59.373 58.000 0.013 0.000 1.255 714 F CB -0.111 39.023 39.000 0.225 0.000 0.997 714 F HN -0.221 nan 8.300 nan 0.000 0.479 715 R N 0.226 120.523 120.500 -0.339 0.000 2.357 715 R HA -0.054 4.288 4.340 0.002 0.000 0.202 715 R C 0.423 176.486 176.300 -0.394 0.000 1.047 715 R CA 0.734 56.558 56.100 -0.460 0.000 1.034 715 R CB -0.391 29.777 30.300 -0.220 0.000 0.875 715 R HN 0.284 nan 8.270 nan 0.000 0.473 716 N N 0.424 118.918 118.700 -0.343 0.000 2.282 716 N HA 0.047 4.788 4.740 0.002 0.000 0.240 716 N C -0.745 174.591 175.510 -0.290 0.000 1.182 716 N CA -0.022 52.859 53.050 -0.282 0.000 0.874 716 N CB 0.606 38.964 38.487 -0.216 0.000 1.126 716 N HN 0.032 nan 8.380 nan 0.000 0.516 717 N N 0.527 119.019 118.700 -0.348 0.000 2.725 717 N HA -0.213 4.528 4.740 0.002 0.000 0.249 717 N C 0.812 176.174 175.510 -0.247 0.000 1.103 717 N CA 0.430 53.319 53.050 -0.268 0.000 0.707 717 N CB -0.910 37.456 38.487 -0.203 0.000 1.043 717 N HN 0.455 nan 8.380 nan 0.000 0.553 718 R N -0.703 119.564 120.500 -0.388 0.000 2.193 718 R HA 0.040 4.381 4.340 0.002 0.000 0.213 718 R C -0.034 175.942 176.300 -0.540 0.000 1.055 718 R CA 0.902 56.663 56.100 -0.566 0.000 0.995 718 R CB 0.070 29.814 30.300 -0.927 0.000 0.893 718 R HN 0.097 nan 8.270 nan 0.000 0.459 719 F N 0.681 120.639 119.950 0.013 0.000 2.550 719 F HA 0.312 4.841 4.527 0.002 0.000 0.348 719 F C -1.590 174.243 175.800 0.054 0.000 1.219 719 F CA -3.021 55.004 58.000 0.041 0.000 1.203 719 F CB 1.243 40.281 39.000 0.065 0.000 1.436 719 F HN -0.171 nan 8.300 nan 0.000 0.541 720 P HA -0.110 nan 4.420 nan 0.000 0.218 720 P C 0.200 177.594 177.300 0.157 0.000 1.149 720 P CA 1.263 64.438 63.100 0.125 0.000 0.817 720 P CB 0.339 32.081 31.700 0.069 0.000 0.785 721 N N -0.428 118.367 118.700 0.158 0.000 2.376 721 N HA 0.163 4.904 4.740 0.002 0.000 0.249 721 N C 0.067 175.658 175.510 0.135 0.000 1.140 721 N CA -0.292 52.836 53.050 0.130 0.000 0.870 721 N CB -0.490 38.049 38.487 0.087 0.000 1.124 721 N HN 0.092 nan 8.380 nan 0.000 0.505 722 L N 0.777 122.111 121.223 0.185 0.000 2.452 722 L HA 0.195 4.536 4.340 0.002 0.000 0.267 722 L C -0.169 176.852 176.870 0.251 0.000 1.188 722 L CA 0.524 55.429 54.840 0.108 0.000 0.821 722 L CB 0.564 42.608 42.059 -0.025 0.000 1.102 722 L HN 0.169 nan 8.230 nan 0.000 0.470 723 Q N 3.354 123.237 119.800 0.139 0.000 2.456 723 Q HA 0.301 4.642 4.340 0.002 0.000 0.283 723 Q C 0.736 176.786 176.000 0.083 0.000 1.084 723 Q CA -0.745 55.143 55.803 0.141 0.000 0.801 723 Q CB 1.731 30.486 28.738 0.029 0.000 1.434 723 Q HN 0.659 nan 8.270 nan 0.000 0.419 724 L N 0.384 121.632 121.223 0.042 0.000 2.013 724 L HA -0.268 4.074 4.340 0.002 0.000 0.212 724 L C 2.165 179.006 176.870 -0.049 0.000 1.073 724 L CA 1.607 56.442 54.840 -0.008 0.000 0.753 724 L CB -0.367 41.667 42.059 -0.043 0.000 0.890 724 L HN 0.586 nan 8.230 nan 0.000 0.432 725 R N 0.362 120.836 120.500 -0.044 0.000 2.133 725 R HA -0.184 4.158 4.340 0.002 0.000 0.247 725 R C 1.737 177.987 176.300 -0.083 0.000 1.151 725 R CA 1.710 57.778 56.100 -0.052 0.000 0.971 725 R CB -0.408 29.867 30.300 -0.042 0.000 0.866 725 R HN 0.438 nan 8.270 nan 0.000 0.447 726 D N -0.199 120.128 120.400 -0.122 0.000 2.371 726 D HA -0.086 4.555 4.640 0.002 0.000 0.221 726 D C 1.043 177.202 176.300 -0.234 0.000 0.986 726 D CA 0.787 54.673 54.000 -0.189 0.000 0.899 726 D CB 0.174 40.815 40.800 -0.265 0.000 0.902 726 D HN 0.326 nan 8.370 nan 0.000 0.530 727 L N 1.026 122.114 121.223 -0.225 0.000 2.607 727 L HA 0.183 4.524 4.340 0.002 0.000 0.228 727 L C 0.576 177.401 176.870 -0.075 0.000 1.123 727 L CA -0.366 54.301 54.840 -0.287 0.000 0.890 727 L CB -0.253 41.557 42.059 -0.415 0.000 1.103 727 L HN -0.059 nan 8.230 nan 0.000 0.468 728 I N -0.887 119.664 120.570 -0.032 0.000 2.741 728 I HA 0.292 4.463 4.170 0.002 0.000 0.288 728 I C 1.302 177.417 176.117 -0.003 0.000 1.192 728 I CA 0.648 61.940 61.300 -0.013 0.000 1.426 728 I CB -0.333 37.654 38.000 -0.021 0.000 1.367 728 I HN 0.229 nan 8.210 nan 0.000 0.563 729 G N 3.529 112.263 108.800 -0.110 0.000 2.136 729 G HA2 -0.297 3.665 3.960 0.002 0.000 0.242 729 G HA3 -0.297 3.665 3.960 0.002 0.000 0.242 729 G C 0.251 174.774 174.900 -0.627 0.000 0.989 729 G CA 0.622 45.532 45.100 -0.317 0.000 0.682 729 G HN 0.975 nan 8.290 nan 0.000 0.522 730 H N -1.662 117.404 119.070 -0.006 0.000 3.726 730 H HA 0.318 4.875 4.556 0.002 0.000 0.262 730 H C 2.199 177.594 175.328 0.113 0.000 1.181 730 H CA -0.275 55.815 56.048 0.069 0.000 1.143 730 H CB 0.180 29.980 29.762 0.064 0.000 1.627 730 H HN 0.277 nan 8.280 nan 0.000 0.750 731 I N 0.650 121.278 120.570 0.097 0.000 2.163 731 I HA -0.245 3.926 4.170 0.002 0.000 0.243 731 I C 1.960 178.174 176.117 0.162 0.000 1.085 731 I CA 1.283 62.643 61.300 0.099 0.000 1.347 731 I CB -0.533 37.492 38.000 0.041 0.000 1.044 731 I HN 0.152 nan 8.210 nan 0.000 0.408 732 V N 0.629 120.608 119.914 0.109 0.000 2.332 732 V HA -0.282 3.839 4.120 0.002 0.000 0.248 732 V C 2.536 178.715 176.094 0.142 0.000 1.055 732 V CA 1.871 64.230 62.300 0.097 0.000 1.038 732 V CB -0.706 31.143 31.823 0.044 0.000 0.651 732 V HN 0.438 nan 8.190 nan 0.000 0.450 733 E N -0.454 119.859 120.200 0.188 0.000 2.058 733 E HA -0.225 4.126 4.350 0.002 0.000 0.194 733 E C 2.109 178.807 176.600 0.164 0.000 0.997 733 E CA 1.589 58.098 56.400 0.182 0.000 0.801 733 E CB -0.158 29.689 29.700 0.244 0.000 0.746 733 E HN 0.570 nan 8.360 nan 0.000 0.450 734 F N 0.602 120.593 119.950 0.068 0.000 2.216 734 F HA -0.157 4.371 4.527 0.002 0.000 0.300 734 F C 2.691 178.538 175.800 0.079 0.000 1.085 734 F CA 1.008 59.035 58.000 0.045 0.000 1.326 734 F CB -0.213 38.780 39.000 -0.011 0.000 1.027 734 F HN -0.034 nan 8.300 nan 0.000 0.497 735 S N -0.806 115.048 115.700 0.256 0.000 2.453 735 S HA -0.139 4.333 4.470 0.002 0.000 0.231 735 S C 1.763 176.478 174.600 0.193 0.000 1.005 735 S CA 0.774 59.099 58.200 0.208 0.000 0.949 735 S CB -0.244 63.060 63.200 0.174 0.000 0.774 735 S HN 0.485 nan 8.310 nan 0.000 0.510 736 Q N 0.424 120.319 119.800 0.159 0.000 2.425 736 Q HA 0.131 4.473 4.340 0.002 0.000 0.204 736 Q C 0.124 176.256 176.000 0.220 0.000 0.933 736 Q CA 0.270 56.174 55.803 0.167 0.000 0.939 736 Q CB 0.135 28.936 28.738 0.104 0.000 1.044 736 Q HN 0.418 nan 8.270 nan 0.000 0.513 737 D N 0.893 121.352 120.400 0.098 0.000 2.177 737 D HA 0.005 4.647 4.640 0.002 0.000 0.247 737 D C 0.511 176.622 176.300 -0.315 0.000 1.063 737 D CA -0.119 53.858 54.000 -0.039 0.000 0.867 737 D CB 1.762 42.506 40.800 -0.094 0.000 1.168 737 D HN -0.007 nan 8.370 nan 0.000 0.445 738 Q N 2.707 122.024 119.800 -0.804 0.000 2.062 738 Q HA -0.269 4.072 4.340 0.002 0.000 0.209 738 Q C 0.971 176.479 176.000 -0.820 0.000 0.996 738 Q CA 1.972 56.833 55.803 -1.572 0.000 0.859 738 Q CB 0.047 27.909 28.738 -1.460 0.000 0.920 738 Q HN 0.663 nan 8.270 nan 0.000 0.415 739 H N -1.900 117.028 119.070 -0.236 0.000 2.465 739 H HA 0.116 4.673 4.556 0.002 0.000 0.289 739 H C 1.869 177.352 175.328 0.260 0.000 1.022 739 H CA 0.735 56.784 56.048 0.002 0.000 1.340 739 H CB -0.148 29.602 29.762 -0.020 0.000 1.437 739 H HN 0.427 nan 8.280 nan 0.000 0.539 740 G N -0.114 108.876 108.800 0.317 0.000 2.421 740 G HA2 -0.329 3.632 3.960 0.002 0.000 0.216 740 G HA3 -0.329 3.632 3.960 0.002 0.000 0.216 740 G C 1.946 177.020 174.900 0.291 0.000 1.171 740 G CA 1.119 46.389 45.100 0.284 0.000 0.775 740 G HN 0.436 nan 8.290 nan 0.000 0.543 741 S N 0.315 116.106 115.700 0.152 0.000 2.359 741 S HA -0.205 4.267 4.470 0.002 0.000 0.224 741 S C 2.472 177.143 174.600 0.119 0.000 1.035 741 S CA 2.000 60.293 58.200 0.154 0.000 1.018 741 S CB -0.288 63.009 63.200 0.162 0.000 0.876 741 S HN 0.298 nan 8.310 nan 0.000 0.448 742 R N 0.248 120.786 120.500 0.063 0.000 2.091 742 R HA -0.043 4.299 4.340 0.002 0.000 0.238 742 R C 1.986 178.363 176.300 0.129 0.000 1.136 742 R CA 2.036 58.165 56.100 0.050 0.000 0.959 742 R CB -1.334 28.984 30.300 0.029 0.000 0.856 742 R HN 0.600 nan 8.270 nan 0.000 0.437 743 F N 0.172 120.190 119.950 0.113 0.000 2.102 743 F HA -0.083 4.445 4.527 0.002 0.000 0.298 743 F C 1.825 177.640 175.800 0.025 0.000 1.105 743 F CA 1.603 59.669 58.000 0.110 0.000 1.239 743 F CB -0.214 38.881 39.000 0.159 0.000 0.991 743 F HN 0.002 nan 8.300 nan 0.000 0.474 744 I N 0.138 120.741 120.570 0.055 0.000 2.252 744 I HA -0.306 3.865 4.170 0.002 0.000 0.245 744 I C 2.368 178.403 176.117 -0.137 0.000 1.102 744 I CA 1.379 62.638 61.300 -0.068 0.000 1.385 744 I CB -0.671 37.395 38.000 0.111 0.000 1.064 744 I HN 0.269 nan 8.210 nan 0.000 0.414 745 Q N 0.319 120.080 119.800 -0.065 0.000 2.096 745 Q HA -0.273 4.068 4.340 0.002 0.000 0.204 745 Q C 2.266 178.156 176.000 -0.184 0.000 0.982 745 Q CA 1.621 57.371 55.803 -0.088 0.000 0.850 745 Q CB -0.128 28.594 28.738 -0.027 0.000 0.901 745 Q HN 0.564 nan 8.270 nan 0.000 0.422 746 Q N -0.047 119.637 119.800 -0.192 0.000 2.123 746 Q HA -0.099 4.242 4.340 0.002 0.000 0.199 746 Q C 1.984 177.805 176.000 -0.298 0.000 0.966 746 Q CA 0.710 56.383 55.803 -0.216 0.000 0.845 746 Q CB 0.179 28.823 28.738 -0.157 0.000 0.907 746 Q HN 0.124 nan 8.270 nan 0.000 0.439 747 K N 0.699 120.861 120.400 -0.396 0.000 2.097 747 K HA -0.067 4.254 4.320 0.002 0.000 0.205 747 K C 2.058 178.458 176.600 -0.333 0.000 1.050 747 K CA 0.777 56.823 56.287 -0.402 0.000 0.938 747 K CB -0.208 31.953 32.500 -0.565 0.000 0.718 747 K HN 0.262 nan 8.250 nan 0.000 0.442 748 L N 0.935 121.953 121.223 -0.343 0.000 2.083 748 L HA -0.156 4.185 4.340 0.002 0.000 0.209 748 L C 2.486 179.025 176.870 -0.552 0.000 1.083 748 L CA 1.115 55.723 54.840 -0.388 0.000 0.752 748 L CB -0.354 41.458 42.059 -0.411 0.000 0.899 748 L HN 0.297 nan 8.230 nan 0.000 0.433 749 E N 0.693 120.511 120.200 -0.638 0.000 2.209 749 E HA -0.201 4.150 4.350 0.002 0.000 0.196 749 E C 1.304 177.556 176.600 -0.580 0.000 0.993 749 E CA 1.026 56.873 56.400 -0.922 0.000 0.819 749 E CB 0.247 29.575 29.700 -0.620 0.000 0.745 749 E HN 0.450 nan 8.360 nan 0.000 0.477 750 R N -0.865 119.419 120.500 -0.360 0.000 2.596 750 R HA 0.321 4.662 4.340 0.002 0.000 0.369 750 R C -0.289 175.912 176.300 -0.164 0.000 1.042 750 R CA -0.142 55.828 56.100 -0.216 0.000 1.120 750 R CB 1.463 31.665 30.300 -0.164 0.000 1.353 750 R HN -0.065 nan 8.270 nan 0.000 0.564 751 A N 0.722 123.433 122.820 -0.182 0.000 2.286 751 A HA 0.372 4.693 4.320 0.002 0.000 0.286 751 A C 0.210 177.748 177.584 -0.076 0.000 1.097 751 A CA -0.205 51.758 52.037 -0.125 0.000 0.821 751 A CB 0.851 19.773 19.000 -0.131 0.000 1.076 751 A HN 0.097 nan 8.150 nan 0.000 0.490 752 T N 1.246 115.769 114.554 -0.050 0.000 2.926 752 T HA 0.272 4.623 4.350 0.002 0.000 0.307 752 T C -1.435 173.257 174.700 -0.014 0.000 1.059 752 T CA -1.097 60.987 62.100 -0.027 0.000 1.122 752 T CB 0.315 69.171 68.868 -0.020 0.000 0.972 752 T HN 0.379 nan 8.240 nan 0.000 0.545 753 P HA -0.199 nan 4.420 nan 0.000 0.217 753 P C 1.331 178.642 177.300 0.019 0.000 1.158 753 P CA 1.959 65.064 63.100 0.009 0.000 0.887 753 P CB -0.108 31.595 31.700 0.005 0.000 0.792 754 A N -0.401 122.426 122.820 0.012 0.000 1.883 754 A HA -0.269 4.052 4.320 0.002 0.000 0.217 754 A C 2.151 179.751 177.584 0.026 0.000 1.186 754 A CA 2.034 54.081 52.037 0.017 0.000 0.624 754 A CB -1.313 17.692 19.000 0.007 0.000 0.822 754 A HN 0.214 nan 8.150 nan 0.000 0.444 755 E N -0.466 119.742 120.200 0.013 0.000 2.058 755 E HA -0.225 4.127 4.350 0.002 0.000 0.194 755 E C 2.344 178.975 176.600 0.052 0.000 0.997 755 E CA 1.419 57.827 56.400 0.013 0.000 0.801 755 E CB -0.221 29.468 29.700 -0.019 0.000 0.746 755 E HN 0.526 nan 8.360 nan 0.000 0.450 756 R N 0.389 120.926 120.500 0.061 0.000 2.081 756 R HA -0.184 4.157 4.340 0.002 0.000 0.235 756 R C 2.433 178.894 176.300 0.269 0.000 1.131 756 R CA 1.455 57.646 56.100 0.151 0.000 0.960 756 R CB -0.247 30.113 30.300 0.101 0.000 0.856 756 R HN 0.092 nan 8.270 nan 0.000 0.436 757 Q N 0.662 120.558 119.800 0.161 0.000 2.172 757 Q HA -0.081 4.260 4.340 0.002 0.000 0.200 757 Q C 1.861 177.948 176.000 0.145 0.000 0.964 757 Q CA 1.118 57.015 55.803 0.156 0.000 0.855 757 Q CB 0.030 28.813 28.738 0.075 0.000 0.918 757 Q HN 0.144 nan 8.270 nan 0.000 0.444 758 I N -0.327 120.302 120.570 0.099 0.000 2.091 758 I HA -0.268 3.903 4.170 0.002 0.000 0.239 758 I C 2.199 178.366 176.117 0.083 0.000 1.061 758 I CA 1.056 62.395 61.300 0.065 0.000 1.317 758 I CB -1.592 36.429 38.000 0.035 0.000 1.031 758 I HN 0.076 nan 8.210 nan 0.000 0.401 759 V N 0.647 120.641 119.914 0.133 0.000 2.252 759 V HA -0.340 3.781 4.120 0.002 0.000 0.249 759 V C 2.432 178.598 176.094 0.120 0.000 1.056 759 V CA 2.200 64.598 62.300 0.164 0.000 1.022 759 V CB -1.060 30.936 31.823 0.288 0.000 0.641 759 V HN 0.296 nan 8.190 nan 0.000 0.445 760 F N 1.571 121.512 119.950 -0.014 0.000 2.161 760 F HA -0.206 4.322 4.527 0.002 0.000 0.300 760 F C 2.310 177.985 175.800 -0.209 0.000 1.089 760 F CA 1.887 59.689 58.000 -0.329 0.000 1.282 760 F CB -0.274 38.483 39.000 -0.404 0.000 1.010 760 F HN 0.185 nan 8.300 nan 0.000 0.485 761 N N 0.702 119.388 118.700 -0.025 0.000 2.104 761 N HA -0.184 4.558 4.740 0.002 0.000 0.190 761 N C 1.689 177.111 175.510 -0.146 0.000 1.024 761 N CA 1.832 54.836 53.050 -0.077 0.000 0.853 761 N CB -0.458 38.029 38.487 0.002 0.000 1.008 761 N HN 0.510 nan 8.380 nan 0.000 0.424 762 E N 0.381 120.511 120.200 -0.117 0.000 2.107 762 E HA -0.070 4.281 4.350 0.002 0.000 0.191 762 E C 2.101 178.606 176.600 -0.159 0.000 0.982 762 E CA 0.824 57.159 56.400 -0.108 0.000 0.809 762 E CB -0.152 29.512 29.700 -0.059 0.000 0.756 762 E HN 0.561 nan 8.360 nan 0.000 0.459 763 I N -0.758 119.671 120.570 -0.235 0.000 2.439 763 I HA -0.136 4.035 4.170 0.002 0.000 0.251 763 I C 2.369 178.275 176.117 -0.352 0.000 1.139 763 I CA 0.682 61.828 61.300 -0.256 0.000 1.438 763 I CB -0.139 37.714 38.000 -0.245 0.000 1.085 763 I HN -0.030 nan 8.210 nan 0.000 0.427 764 L N 1.330 122.223 121.223 -0.550 0.000 2.127 764 L HA -0.197 4.145 4.340 0.002 0.000 0.211 764 L C 2.592 179.316 176.870 -0.243 0.000 1.089 764 L CA 1.861 56.394 54.840 -0.510 0.000 0.757 764 L CB -0.819 40.862 42.059 -0.630 0.000 0.899 764 L HN 0.344 nan 8.230 nan 0.000 0.434 765 Q N -0.947 118.741 119.800 -0.186 0.000 2.291 765 Q HA -0.021 4.320 4.340 0.002 0.000 0.206 765 Q C 1.061 177.020 176.000 -0.068 0.000 0.976 765 Q CA 1.088 56.828 55.803 -0.104 0.000 0.875 765 Q CB -0.099 28.586 28.738 -0.087 0.000 0.927 765 Q HN 0.626 nan 8.270 nan 0.000 0.450 766 A N -0.717 122.058 122.820 -0.074 0.000 2.610 766 A HA 0.566 4.887 4.320 0.002 0.000 0.290 766 A C 1.225 178.798 177.584 -0.018 0.000 1.001 766 A CA 0.309 52.330 52.037 -0.026 0.000 1.004 766 A CB 0.217 19.207 19.000 -0.017 0.000 1.220 766 A HN 0.221 nan 8.150 nan 0.000 0.507 767 A N -0.422 122.373 122.820 -0.042 0.000 1.877 767 A HA -0.113 4.208 4.320 0.002 0.000 0.216 767 A C 1.849 179.451 177.584 0.030 0.000 1.186 767 A CA 1.865 53.877 52.037 -0.041 0.000 0.620 767 A CB -0.806 18.140 19.000 -0.089 0.000 0.822 767 A HN 0.782 nan 8.150 nan 0.000 0.443 768 Y N 0.181 120.470 120.300 -0.018 0.000 2.128 768 Y HA -0.295 4.256 4.550 0.002 0.000 0.284 768 Y C 2.693 178.585 175.900 -0.012 0.000 1.154 768 Y CA 2.481 60.579 58.100 -0.004 0.000 1.149 768 Y CB -0.346 38.105 38.460 -0.015 0.000 0.976 768 Y HN 0.482 nan 8.280 nan 0.000 0.505 769 Q N 0.072 119.958 119.800 0.143 0.000 2.077 769 Q HA -0.248 4.094 4.340 0.002 0.000 0.206 769 Q C 2.193 178.181 176.000 -0.021 0.000 0.989 769 Q CA 2.403 58.245 55.803 0.064 0.000 0.853 769 Q CB -0.380 28.395 28.738 0.063 0.000 0.907 769 Q HN 0.620 nan 8.270 nan 0.000 0.418 770 L N -0.172 121.038 121.223 -0.021 0.000 2.201 770 L HA -0.163 4.179 4.340 0.002 0.000 0.212 770 L C 2.513 179.348 176.870 -0.059 0.000 1.105 770 L CA 0.705 55.529 54.840 -0.026 0.000 0.775 770 L CB -0.262 41.797 42.059 -0.001 0.000 0.913 770 L HN 0.339 nan 8.230 nan 0.000 0.440 771 M N -0.707 118.832 119.600 -0.102 0.000 2.296 771 M HA -0.099 4.383 4.480 0.002 0.000 0.265 771 M C 1.716 177.935 176.300 -0.135 0.000 1.064 771 M CA 1.752 56.980 55.300 -0.120 0.000 1.109 771 M CB -0.466 32.028 32.600 -0.178 0.000 1.396 771 M HN 0.341 nan 8.290 nan 0.000 0.430 772 T N -3.723 110.733 114.554 -0.162 0.000 3.145 772 T HA 0.158 4.510 4.350 0.002 0.000 0.255 772 T C -0.193 174.505 174.700 -0.003 0.000 1.039 772 T CA -0.428 61.632 62.100 -0.065 0.000 0.928 772 T CB -0.341 68.454 68.868 -0.121 0.000 1.029 772 T HN 0.142 nan 8.240 nan 0.000 0.554 773 D N 0.453 120.773 120.400 -0.133 0.000 2.177 773 D HA 0.334 4.975 4.640 0.002 0.000 0.247 773 D C 1.332 177.216 176.300 -0.695 0.000 1.063 773 D CA -0.524 53.312 54.000 -0.273 0.000 0.867 773 D CB 1.924 42.643 40.800 -0.135 0.000 1.168 773 D HN -0.133 nan 8.370 nan 0.000 0.445 774 V N 4.236 123.493 119.914 -1.095 0.000 2.370 774 V HA -0.242 3.880 4.120 0.002 0.000 0.252 774 V C 1.073 176.561 176.094 -1.010 0.000 1.068 774 V CA 1.989 63.283 62.300 -1.677 0.000 1.061 774 V CB -0.522 30.525 31.823 -1.294 0.000 0.656 774 V HN 0.699 nan 8.190 nan 0.000 0.455 775 F N -0.496 119.339 119.950 -0.192 0.000 2.653 775 F HA 0.348 4.876 4.527 0.002 0.000 0.288 775 F C 2.279 178.160 175.800 0.135 0.000 1.121 775 F CA 0.552 58.614 58.000 0.103 0.000 1.384 775 F CB -0.462 38.578 39.000 0.065 0.000 1.115 775 F HN 0.195 nan 8.300 nan 0.000 0.599 776 G N 1.205 110.080 108.800 0.126 0.000 2.422 776 G HA2 -0.317 3.644 3.960 0.002 0.000 0.218 776 G HA3 -0.317 3.644 3.960 0.002 0.000 0.218 776 G C 1.273 176.218 174.900 0.075 0.000 1.140 776 G CA 1.193 46.360 45.100 0.112 0.000 0.775 776 G HN 0.509 nan 8.290 nan 0.000 0.545 777 N N -0.565 118.096 118.700 -0.066 0.000 2.205 777 N HA -0.192 4.549 4.740 0.002 0.000 0.186 777 N C 1.774 177.258 175.510 -0.043 0.000 1.015 777 N CA 1.347 54.333 53.050 -0.106 0.000 0.862 777 N CB -0.641 37.713 38.487 -0.222 0.000 0.986 777 N HN 0.465 nan 8.380 nan 0.000 0.429 778 Y N 0.130 120.494 120.300 0.106 0.000 2.242 778 Y HA -0.051 4.500 4.550 0.002 0.000 0.291 778 Y C 2.365 178.350 175.900 0.142 0.000 1.137 778 Y CA 0.797 58.973 58.100 0.126 0.000 1.181 778 Y CB -0.121 38.414 38.460 0.124 0.000 0.989 778 Y HN -0.001 nan 8.280 nan 0.000 0.527 779 V N -0.156 119.941 119.914 0.306 0.000 2.358 779 V HA -0.269 3.853 4.120 0.002 0.000 0.246 779 V C 2.165 178.462 176.094 0.338 0.000 1.047 779 V CA 1.194 63.657 62.300 0.272 0.000 1.035 779 V CB -0.506 31.469 31.823 0.252 0.000 0.658 779 V HN 0.354 nan 8.190 nan 0.000 0.452 780 I N 0.095 120.825 120.570 0.267 0.000 2.226 780 I HA -0.257 3.914 4.170 0.002 0.000 0.245 780 I C 2.627 178.942 176.117 0.330 0.000 1.100 780 I CA 1.609 63.066 61.300 0.260 0.000 1.374 780 I CB -1.400 36.698 38.000 0.163 0.000 1.057 780 I HN 0.449 nan 8.210 nan 0.000 0.413 781 Q N 0.528 120.519 119.800 0.317 0.000 2.096 781 Q HA -0.207 4.134 4.340 0.002 0.000 0.204 781 Q C 2.203 178.404 176.000 0.335 0.000 0.982 781 Q CA 1.194 57.212 55.803 0.358 0.000 0.850 781 Q CB -0.161 28.729 28.738 0.252 0.000 0.901 781 Q HN 0.461 nan 8.270 nan 0.000 0.422 782 K N 0.153 120.710 120.400 0.261 0.000 2.147 782 K HA -0.110 4.211 4.320 0.002 0.000 0.205 782 K C 1.842 178.511 176.600 0.115 0.000 1.049 782 K CA 0.972 57.371 56.287 0.187 0.000 0.936 782 K CB -0.207 32.311 32.500 0.030 0.000 0.722 782 K HN 0.184 nan 8.250 nan 0.000 0.446 783 F N -0.078 119.961 119.950 0.149 0.000 2.293 783 F HA -0.075 4.453 4.527 0.002 0.000 0.300 783 F C 1.934 177.712 175.800 -0.036 0.000 1.086 783 F CA 0.898 58.927 58.000 0.047 0.000 1.375 783 F CB -0.416 38.598 39.000 0.023 0.000 1.045 783 F HN -0.057 nan 8.300 nan 0.000 0.516 784 F N 0.051 120.153 119.950 0.253 0.000 2.502 784 F HA -0.094 4.434 4.527 0.002 0.000 0.298 784 F C 2.018 177.843 175.800 0.041 0.000 1.111 784 F CA 0.881 58.961 58.000 0.133 0.000 1.445 784 F CB -0.252 38.810 39.000 0.103 0.000 1.081 784 F HN 0.016 nan 8.300 nan 0.000 0.558 785 E N -1.404 118.898 120.200 0.171 0.000 2.216 785 E HA 0.009 4.360 4.350 0.002 0.000 0.192 785 E C 0.913 177.294 176.600 -0.364 0.000 0.973 785 E CA 0.707 57.039 56.400 -0.112 0.000 0.851 785 E CB 0.103 29.726 29.700 -0.128 0.000 0.804 785 E HN 0.344 nan 8.360 nan 0.000 0.477 786 F N -0.224 119.709 119.950 -0.029 0.000 2.798 786 F HA 0.292 4.820 4.527 0.002 0.000 0.328 786 F C 1.022 176.780 175.800 -0.070 0.000 1.098 786 F CA -0.410 57.544 58.000 -0.077 0.000 1.172 786 F CB 1.224 40.133 39.000 -0.151 0.000 1.072 786 F HN -0.121 nan 8.300 nan 0.000 0.555 787 G N 0.329 109.192 108.800 0.105 0.000 2.504 787 G HA2 0.408 4.369 3.960 0.002 0.000 0.288 787 G HA3 0.408 4.369 3.960 0.002 0.000 0.288 787 G C -0.072 174.837 174.900 0.014 0.000 1.182 787 G CA -0.319 44.843 45.100 0.103 0.000 0.894 787 G HN 0.145 nan 8.290 nan 0.000 0.521 788 S N 0.275 115.946 115.700 -0.049 0.000 2.600 788 S HA 0.169 4.640 4.470 0.002 0.000 0.265 788 S C 1.591 176.146 174.600 -0.075 0.000 1.325 788 S CA -0.708 57.452 58.200 -0.067 0.000 1.002 788 S CB 1.090 64.231 63.200 -0.098 0.000 0.921 788 S HN 0.427 nan 8.310 nan 0.000 0.554 789 L N 0.705 121.901 121.223 -0.044 0.000 2.013 789 L HA -0.196 4.145 4.340 0.002 0.000 0.212 789 L C 2.777 179.617 176.870 -0.051 0.000 1.073 789 L CA 2.170 56.993 54.840 -0.028 0.000 0.753 789 L CB -0.685 41.365 42.059 -0.014 0.000 0.890 789 L HN 0.919 nan 8.230 nan 0.000 0.432 790 D N -0.332 120.021 120.400 -0.077 0.000 2.160 790 D HA -0.288 4.354 4.640 0.002 0.000 0.189 790 D C 2.040 178.235 176.300 -0.175 0.000 1.003 790 D CA 2.122 56.063 54.000 -0.099 0.000 0.846 790 D CB 0.002 40.736 40.800 -0.110 0.000 0.949 790 D HN 0.435 nan 8.370 nan 0.000 0.446 791 Q N 0.014 119.591 119.800 -0.372 0.000 2.096 791 Q HA -0.136 4.205 4.340 0.002 0.000 0.204 791 Q C 2.437 178.249 176.000 -0.314 0.000 0.982 791 Q CA 1.350 56.683 55.803 -0.784 0.000 0.850 791 Q CB 0.056 28.177 28.738 -1.029 0.000 0.901 791 Q HN 0.272 nan 8.270 nan 0.000 0.422 792 K N 0.151 120.454 120.400 -0.162 0.000 2.097 792 K HA -0.131 4.191 4.320 0.002 0.000 0.205 792 K C 2.084 178.720 176.600 0.060 0.000 1.050 792 K CA 0.797 57.057 56.287 -0.045 0.000 0.938 792 K CB -0.144 32.405 32.500 0.082 0.000 0.718 792 K HN 0.118 nan 8.250 nan 0.000 0.442 793 L N 1.099 122.345 121.223 0.038 0.000 2.017 793 L HA -0.157 4.184 4.340 0.002 0.000 0.208 793 L C 2.247 179.165 176.870 0.079 0.000 1.073 793 L CA 1.810 56.687 54.840 0.063 0.000 0.745 793 L CB -0.545 41.535 42.059 0.035 0.000 0.894 793 L HN 0.102 nan 8.230 nan 0.000 0.432 794 A N -0.177 122.693 122.820 0.084 0.000 1.873 794 A HA -0.252 4.069 4.320 0.002 0.000 0.218 794 A C 2.260 179.920 177.584 0.128 0.000 1.193 794 A CA 2.417 54.535 52.037 0.135 0.000 0.629 794 A CB -1.162 18.002 19.000 0.273 0.000 0.826 794 A HN 0.524 nan 8.150 nan 0.000 0.447 795 L N -0.883 120.421 121.223 0.135 0.000 2.012 795 L HA -0.220 4.121 4.340 0.002 0.000 0.210 795 L C 3.099 180.080 176.870 0.184 0.000 1.073 795 L CA 1.215 56.108 54.840 0.089 0.000 0.748 795 L CB -0.579 41.411 42.059 -0.116 0.000 0.891 795 L HN 0.444 nan 8.230 nan 0.000 0.431 796 A N -0.898 122.058 122.820 0.227 0.000 2.024 796 A HA -0.218 4.104 4.320 0.002 0.000 0.220 796 A C 2.348 180.014 177.584 0.136 0.000 1.164 796 A CA 2.347 54.517 52.037 0.221 0.000 0.643 796 A CB -0.845 18.273 19.000 0.196 0.000 0.806 796 A HN 0.413 nan 8.150 nan 0.000 0.451 797 T N -0.613 114.005 114.554 0.107 0.000 2.857 797 T HA -0.072 4.280 4.350 0.002 0.000 0.266 797 T C 2.064 176.811 174.700 0.078 0.000 1.048 797 T CA 1.064 63.207 62.100 0.071 0.000 1.139 797 T CB -0.180 68.720 68.868 0.054 0.000 0.874 797 T HN 0.394 nan 8.240 nan 0.000 0.455 798 R N 0.778 121.342 120.500 0.106 0.000 2.115 798 R HA 0.138 4.479 4.340 0.002 0.000 0.230 798 R C 2.253 178.685 176.300 0.220 0.000 1.111 798 R CA 0.806 56.993 56.100 0.146 0.000 0.976 798 R CB -0.714 29.668 30.300 0.135 0.000 0.870 798 R HN 0.452 nan 8.270 nan 0.000 0.445 799 I N 0.460 121.147 120.570 0.196 0.000 2.406 799 I HA -0.108 4.064 4.170 0.002 0.000 0.249 799 I C 1.440 177.638 176.117 0.134 0.000 1.122 799 I CA 0.168 61.593 61.300 0.210 0.000 1.431 799 I CB -0.117 37.992 38.000 0.181 0.000 1.087 799 I HN -0.022 nan 8.210 nan 0.000 0.424 800 R N 1.762 122.302 120.500 0.066 0.000 2.566 800 R HA -0.078 4.263 4.340 0.002 0.000 0.273 800 R C 0.920 177.149 176.300 -0.118 0.000 0.981 800 R CA 1.356 57.451 56.100 -0.007 0.000 1.091 800 R CB 0.010 30.304 30.300 -0.010 0.000 0.924 800 R HN 0.555 nan 8.270 nan 0.000 0.411 801 G N 3.621 112.332 108.800 -0.148 0.000 2.253 801 G HA2 -0.248 3.714 3.960 0.002 0.000 0.251 801 G HA3 -0.248 3.714 3.960 0.002 0.000 0.251 801 G C 0.388 175.082 174.900 -0.343 0.000 0.998 801 G CA 0.405 45.320 45.100 -0.308 0.000 0.621 801 G HN 0.750 nan 8.290 nan 0.000 0.524 802 H N -0.291 118.812 119.070 0.055 0.000 2.649 802 H HA 0.452 5.010 4.556 0.002 0.000 0.258 802 H C 2.021 177.409 175.328 0.100 0.000 1.165 802 H CA 0.351 56.455 56.048 0.093 0.000 1.006 802 H CB 0.255 30.136 29.762 0.198 0.000 1.743 802 H HN 0.250 nan 8.280 nan 0.000 0.609 803 V N 0.703 120.696 119.914 0.133 0.000 2.343 803 V HA -0.248 3.874 4.120 0.002 0.000 0.247 803 V C 2.483 178.609 176.094 0.055 0.000 1.051 803 V CA 1.450 63.800 62.300 0.083 0.000 1.036 803 V CB -0.410 31.441 31.823 0.046 0.000 0.654 803 V HN 0.239 nan 8.190 nan 0.000 0.451 804 L N 1.674 122.911 121.223 0.023 0.000 1.955 804 L HA -0.089 4.252 4.340 0.002 0.000 0.213 804 L C 0.110 176.970 176.870 -0.016 0.000 1.072 804 L CA 2.672 57.487 54.840 -0.043 0.000 0.755 804 L CB -1.731 40.221 42.059 -0.177 0.000 0.888 804 L HN 0.283 nan 8.230 nan 0.000 0.432 805 P HA -0.138 nan 4.420 nan 0.000 0.223 805 P C 2.106 179.431 177.300 0.042 0.000 1.151 805 P CA 1.410 64.533 63.100 0.037 0.000 0.787 805 P CB 0.003 31.744 31.700 0.069 0.000 0.788 806 L N -0.101 121.160 121.223 0.064 0.000 2.005 806 L HA -0.109 4.232 4.340 0.002 0.000 0.207 806 L C 2.830 179.681 176.870 -0.031 0.000 1.072 806 L CA 1.612 56.446 54.840 -0.011 0.000 0.744 806 L CB -1.440 40.614 42.059 -0.009 0.000 0.895 806 L HN -0.074 nan 8.230 nan 0.000 0.433 807 A N 0.193 123.003 122.820 -0.016 0.000 1.948 807 A HA -0.199 4.122 4.320 0.002 0.000 0.220 807 A C 2.152 179.707 177.584 -0.049 0.000 1.177 807 A CA 1.722 53.741 52.037 -0.030 0.000 0.636 807 A CB -0.786 18.204 19.000 -0.017 0.000 0.815 807 A HN 0.436 nan 8.150 nan 0.000 0.449 808 L N -0.977 120.218 121.223 -0.047 0.000 2.558 808 L HA 0.057 4.398 4.340 0.002 0.000 0.225 808 L C 1.284 178.110 176.870 -0.074 0.000 1.128 808 L CA -0.058 54.746 54.840 -0.059 0.000 0.868 808 L CB -0.109 41.920 42.059 -0.049 0.000 1.006 808 L HN 0.411 nan 8.230 nan 0.000 0.454 809 Q N 0.441 120.193 119.800 -0.079 0.000 2.235 809 Q HA 0.105 4.446 4.340 0.002 0.000 0.250 809 Q C 0.788 176.680 176.000 -0.180 0.000 0.909 809 Q CA -0.164 55.574 55.803 -0.108 0.000 0.910 809 Q CB 2.109 30.799 28.738 -0.080 0.000 1.223 809 Q HN 0.153 nan 8.270 nan 0.000 0.432 810 M N 3.112 122.532 119.600 -0.300 0.000 2.149 810 M HA -0.228 4.253 4.480 0.002 0.000 0.261 810 M C 0.384 176.305 176.300 -0.631 0.000 1.064 810 M CA 2.017 57.004 55.300 -0.522 0.000 1.102 810 M CB 0.108 32.228 32.600 -0.801 0.000 1.369 810 M HN 0.705 nan 8.290 nan 0.000 0.408 811 Y N -2.195 118.027 120.300 -0.130 0.000 2.522 811 Y HA 0.269 4.820 4.550 0.002 0.000 0.277 811 Y C 2.378 178.184 175.900 -0.157 0.000 1.104 811 Y CA 0.351 58.349 58.100 -0.170 0.000 1.260 811 Y CB -0.794 37.546 38.460 -0.200 0.000 1.151 811 Y HN 0.231 nan 8.280 nan 0.000 0.539 812 G N 0.371 109.151 108.800 -0.033 0.000 2.442 812 G HA2 -0.329 3.633 3.960 0.002 0.000 0.219 812 G HA3 -0.329 3.633 3.960 0.002 0.000 0.219 812 G C 1.711 176.573 174.900 -0.064 0.000 1.141 812 G CA 1.402 46.456 45.100 -0.077 0.000 0.763 812 G HN 0.614 nan 8.290 nan 0.000 0.554 813 C N 0.188 119.443 119.300 -0.075 0.000 2.432 813 C HA 0.208 4.670 4.460 0.002 0.000 0.280 813 C C 2.701 177.655 174.990 -0.060 0.000 1.353 813 C CA 0.415 59.397 59.018 -0.061 0.000 1.766 813 C CB -0.756 26.950 27.740 -0.056 0.000 1.924 813 C HN 0.264 nan 8.230 nan 0.000 0.509 814 R N 1.322 121.780 120.500 -0.069 0.000 2.090 814 R HA 0.049 4.390 4.340 0.002 0.000 0.228 814 R C 2.349 178.618 176.300 -0.052 0.000 1.110 814 R CA 1.161 57.220 56.100 -0.069 0.000 0.973 814 R CB -1.267 28.983 30.300 -0.083 0.000 0.869 814 R HN 0.566 nan 8.270 nan 0.000 0.440 815 V N 1.758 121.652 119.914 -0.034 0.000 2.295 815 V HA -0.213 3.909 4.120 0.002 0.000 0.246 815 V C 2.424 178.470 176.094 -0.080 0.000 1.049 815 V CA 1.408 63.712 62.300 0.007 0.000 1.024 815 V CB -0.390 31.468 31.823 0.059 0.000 0.648 815 V HN 0.098 nan 8.190 nan 0.000 0.447 816 I N -0.102 120.421 120.570 -0.077 0.000 2.163 816 I HA -0.273 3.898 4.170 0.002 0.000 0.243 816 I C 2.601 178.632 176.117 -0.145 0.000 1.085 816 I CA 1.625 62.862 61.300 -0.106 0.000 1.347 816 I CB -1.436 36.532 38.000 -0.054 0.000 1.044 816 I HN 0.451 nan 8.210 nan 0.000 0.408 817 Q N 0.312 120.048 119.800 -0.106 0.000 2.077 817 Q HA -0.275 4.066 4.340 0.002 0.000 0.206 817 Q C 2.268 178.182 176.000 -0.142 0.000 0.989 817 Q CA 1.831 57.573 55.803 -0.102 0.000 0.853 817 Q CB -0.164 28.532 28.738 -0.071 0.000 0.907 817 Q HN 0.254 nan 8.270 nan 0.000 0.418 818 K N 0.691 120.996 120.400 -0.159 0.000 2.026 818 K HA -0.103 4.219 4.320 0.002 0.000 0.208 818 K C 1.850 178.206 176.600 -0.407 0.000 1.048 818 K CA 1.366 57.545 56.287 -0.180 0.000 0.929 818 K CB -0.554 31.910 32.500 -0.060 0.000 0.713 818 K HN 0.215 nan 8.250 nan 0.000 0.439 819 A N 0.619 122.987 122.820 -0.755 0.000 1.917 819 A HA -0.174 4.148 4.320 0.002 0.000 0.219 819 A C 2.180 179.486 177.584 -0.464 0.000 1.182 819 A CA 1.795 53.164 52.037 -1.113 0.000 0.633 819 A CB -0.824 17.609 19.000 -0.945 0.000 0.819 819 A HN 0.326 nan 8.150 nan 0.000 0.448 820 L N -0.658 120.396 121.223 -0.282 0.000 2.265 820 L HA -0.164 4.177 4.340 0.002 0.000 0.215 820 L C 2.131 178.927 176.870 -0.123 0.000 1.117 820 L CA 1.238 55.983 54.840 -0.158 0.000 0.782 820 L CB -0.436 41.554 42.059 -0.114 0.000 0.914 820 L HN 0.502 nan 8.230 nan 0.000 0.441 821 E N -1.080 119.040 120.200 -0.133 0.000 2.481 821 E HA -0.011 4.340 4.350 0.002 0.000 0.195 821 E C 1.406 177.968 176.600 -0.064 0.000 1.047 821 E CA 0.407 56.756 56.400 -0.086 0.000 0.867 821 E CB 0.278 29.935 29.700 -0.072 0.000 0.858 821 E HN 0.332 nan 8.360 nan 0.000 0.513 822 S N 0.345 115.999 115.700 -0.077 0.000 2.632 822 S HA 0.192 4.663 4.470 0.002 0.000 0.237 822 S C 0.591 175.215 174.600 0.040 0.000 1.037 822 S CA -0.393 57.808 58.200 0.001 0.000 1.009 822 S CB 0.478 63.723 63.200 0.076 0.000 0.974 822 S HN 0.238 nan 8.310 nan 0.000 0.544 823 I N -0.267 120.304 120.570 0.002 0.000 3.067 823 I HA 0.718 4.890 4.170 0.002 0.000 0.312 823 I C 0.031 176.156 176.117 0.013 0.000 1.073 823 I CA -1.110 60.210 61.300 0.033 0.000 1.016 823 I CB 1.739 39.763 38.000 0.040 0.000 1.227 823 I HN 0.040 nan 8.210 nan 0.000 0.456 824 S N 1.966 117.679 115.700 0.022 0.000 2.584 824 S HA 0.122 4.593 4.470 0.002 0.000 0.270 824 S C 0.957 175.561 174.600 0.006 0.000 1.346 824 S CA -0.096 58.111 58.200 0.012 0.000 1.018 824 S CB 1.188 64.397 63.200 0.015 0.000 0.899 824 S HN 0.725 nan 8.310 nan 0.000 0.542 825 S N 1.366 117.068 115.700 0.003 0.000 2.387 825 S HA -0.162 4.309 4.470 0.002 0.000 0.230 825 S C 1.357 175.961 174.600 0.006 0.000 1.035 825 S CA 1.719 59.921 58.200 0.003 0.000 1.014 825 S CB -0.685 62.517 63.200 0.004 0.000 0.836 825 S HN 0.814 nan 8.310 nan 0.000 0.466 826 D N 1.208 121.612 120.400 0.007 0.000 2.092 826 D HA -0.096 4.546 4.640 0.002 0.000 0.193 826 D C 2.235 178.540 176.300 0.008 0.000 0.994 826 D CA 1.167 55.171 54.000 0.007 0.000 0.828 826 D CB -0.338 40.467 40.800 0.008 0.000 0.963 826 D HN 0.471 nan 8.370 nan 0.000 0.450 827 Q N -0.080 119.728 119.800 0.013 0.000 2.224 827 Q HA -0.048 4.294 4.340 0.002 0.000 0.203 827 Q C 1.028 177.034 176.000 0.010 0.000 0.970 827 Q CA 0.549 56.362 55.803 0.017 0.000 0.865 827 Q CB 0.137 28.895 28.738 0.033 0.000 0.922 827 Q HN 0.404 nan 8.270 nan 0.000 0.445 832 E N 1.212 121.409 120.200 -0.005 0.000 2.077 832 E HA -0.096 4.255 4.350 0.002 0.000 0.193 832 E C 1.841 178.432 176.600 -0.015 0.000 0.989 832 E CA 1.447 57.837 56.400 -0.017 0.000 0.800 832 E CB -0.200 29.495 29.700 -0.010 0.000 0.746 832 E HN 0.567 nan 8.360 nan 0.000 0.452 833 M N 0.298 119.899 119.600 0.002 0.000 2.067 833 M HA -0.186 4.295 4.480 0.002 0.000 0.260 833 M C 2.472 178.785 176.300 0.022 0.000 1.069 833 M CA 1.249 56.554 55.300 0.009 0.000 1.117 833 M CB -0.212 32.393 32.600 0.008 0.000 1.334 833 M HN -0.000 nan 8.290 nan 0.000 0.407 834 V N 0.545 120.487 119.914 0.046 0.000 2.324 834 V HA -0.349 3.772 4.120 0.002 0.000 0.250 834 V C 2.146 178.281 176.094 0.068 0.000 1.060 834 V CA 1.900 64.276 62.300 0.126 0.000 1.042 834 V CB -0.804 31.135 31.823 0.193 0.000 0.650 834 V HN 0.466 nan 8.190 nan 0.000 0.450 835 K N -0.296 120.040 120.400 -0.105 0.000 2.089 835 K HA -0.258 4.064 4.320 0.002 0.000 0.210 835 K C 2.096 178.561 176.600 -0.224 0.000 1.048 835 K CA 1.920 58.009 56.287 -0.329 0.000 0.926 835 K CB -0.251 32.119 32.500 -0.215 0.000 0.714 835 K HN 0.576 nan 8.250 nan 0.000 0.448 836 E N 0.408 120.563 120.200 -0.074 0.000 2.331 836 E HA -0.181 4.171 4.350 0.002 0.000 0.199 836 E C 1.604 178.233 176.600 0.047 0.000 1.008 836 E CA 0.708 57.096 56.400 -0.019 0.000 0.843 836 E CB -0.030 29.669 29.700 -0.002 0.000 0.761 836 E HN 0.345 nan 8.360 nan 0.000 0.507 837 L N 0.649 121.928 121.223 0.094 0.000 2.554 837 L HA 0.019 4.360 4.340 0.002 0.000 0.226 837 L C 0.740 177.797 176.870 0.312 0.000 1.137 837 L CA -0.205 54.770 54.840 0.225 0.000 0.863 837 L CB -0.147 42.077 42.059 0.275 0.000 0.985 837 L HN -0.015 nan 8.230 nan 0.000 0.451 838 D N 0.648 121.111 120.400 0.105 0.000 2.434 838 D HA 0.264 4.905 4.640 0.002 0.000 0.252 838 D C 1.133 177.474 176.300 0.069 0.000 1.185 838 D CA 1.383 55.413 54.000 0.050 0.000 0.886 838 D CB 0.679 41.265 40.800 -0.358 0.000 1.148 838 D HN 0.285 nan 8.370 nan 0.000 0.483 839 G N 3.577 112.401 108.800 0.039 0.000 2.179 839 G HA2 -0.243 3.718 3.960 0.002 0.000 0.220 839 G HA3 -0.243 3.718 3.960 0.002 0.000 0.220 839 G C 0.511 175.130 174.900 -0.467 0.000 0.990 839 G CA 0.236 45.207 45.100 -0.215 0.000 0.646 839 G HN 0.670 nan 8.290 nan 0.000 0.517 840 H N -1.371 117.737 119.070 0.063 0.000 3.124 840 H HA 0.388 4.945 4.556 0.002 0.000 0.250 840 H C 1.806 177.148 175.328 0.023 0.000 1.184 840 H CA 0.238 56.304 56.048 0.031 0.000 1.013 840 H CB 0.615 30.396 29.762 0.032 0.000 1.891 840 H HN 0.173 nan 8.280 nan 0.000 0.687 841 V N 0.775 120.756 119.914 0.112 0.000 2.261 841 V HA -0.268 3.853 4.120 0.002 0.000 0.246 841 V C 2.229 178.282 176.094 -0.067 0.000 1.047 841 V CA 1.918 64.245 62.300 0.046 0.000 1.015 841 V CB -0.365 31.474 31.823 0.026 0.000 0.642 841 V HN 0.456 nan 8.190 nan 0.000 0.446 842 L N -0.281 120.861 121.223 -0.134 0.000 2.046 842 L HA -0.228 4.113 4.340 0.002 0.000 0.208 842 L C 2.592 179.372 176.870 -0.150 0.000 1.077 842 L CA 2.050 56.757 54.840 -0.222 0.000 0.747 842 L CB -0.748 41.173 42.059 -0.230 0.000 0.896 842 L HN 0.346 nan 8.230 nan 0.000 0.432 843 K N -0.012 120.349 120.400 -0.065 0.000 2.034 843 K HA -0.249 4.072 4.320 0.002 0.000 0.214 843 K C 2.230 178.805 176.600 -0.043 0.000 1.051 843 K CA 2.340 58.610 56.287 -0.029 0.000 0.931 843 K CB -0.227 32.300 32.500 0.046 0.000 0.715 843 K HN 0.356 nan 8.250 nan 0.000 0.446 844 C N 0.025 119.310 119.300 -0.026 0.000 2.446 844 C HA -0.049 4.412 4.460 0.002 0.000 0.277 844 C C 2.623 177.561 174.990 -0.088 0.000 1.275 844 C CA 0.434 59.426 59.018 -0.044 0.000 1.727 844 C CB -0.575 27.160 27.740 -0.010 0.000 2.010 844 C HN 0.371 nan 8.230 nan 0.000 0.486 845 V N 0.981 120.828 119.914 -0.111 0.000 2.380 845 V HA -0.251 3.870 4.120 0.002 0.000 0.251 845 V C 2.332 178.315 176.094 -0.185 0.000 1.063 845 V CA 1.920 64.135 62.300 -0.142 0.000 1.055 845 V CB -0.498 31.204 31.823 -0.200 0.000 0.657 845 V HN 0.595 nan 8.190 nan 0.000 0.455 846 K N -0.644 119.627 120.400 -0.216 0.000 2.426 846 K HA 0.037 4.359 4.320 0.002 0.000 0.193 846 K C 0.433 177.077 176.600 0.074 0.000 1.028 846 K CA -0.054 56.094 56.287 -0.232 0.000 1.047 846 K CB 0.055 32.363 32.500 -0.319 0.000 0.821 846 K HN 0.463 nan 8.250 nan 0.000 0.513 847 D N 1.228 121.618 120.400 -0.017 0.000 2.350 847 D HA -0.043 4.598 4.640 0.002 0.000 0.249 847 D C 1.197 177.386 176.300 -0.185 0.000 1.119 847 D CA 0.043 54.025 54.000 -0.030 0.000 0.886 847 D CB 1.125 41.886 40.800 -0.066 0.000 1.195 847 D HN 0.102 nan 8.370 nan 0.000 0.437 848 Q N 2.532 122.209 119.800 -0.205 0.000 2.226 848 Q HA -0.193 4.148 4.340 0.002 0.000 0.204 848 Q C 0.535 176.299 176.000 -0.393 0.000 0.975 848 Q CA 1.127 56.613 55.803 -0.528 0.000 0.866 848 Q CB -0.029 28.568 28.738 -0.234 0.000 0.915 848 Q HN 0.374 nan 8.270 nan 0.000 0.440 849 N N 0.744 119.310 118.700 -0.224 0.000 2.428 849 N HA 0.013 4.754 4.740 0.002 0.000 0.181 849 N C 1.991 177.412 175.510 -0.148 0.000 1.028 849 N CA 1.176 54.145 53.050 -0.134 0.000 0.877 849 N CB -0.592 37.825 38.487 -0.117 0.000 1.064 849 N HN 0.386 nan 8.380 nan 0.000 0.434 850 G N 1.959 110.669 108.800 -0.151 0.000 2.450 850 G HA2 -0.310 3.651 3.960 0.002 0.000 0.220 850 G HA3 -0.310 3.651 3.960 0.002 0.000 0.220 850 G C 1.401 176.209 174.900 -0.154 0.000 1.130 850 G CA 1.363 46.395 45.100 -0.115 0.000 0.760 850 G HN 0.585 nan 8.290 nan 0.000 0.557 851 N N -0.270 118.263 118.700 -0.279 0.000 2.223 851 N HA -0.164 4.578 4.740 0.002 0.000 0.185 851 N C 1.826 177.165 175.510 -0.286 0.000 1.016 851 N CA 1.522 54.395 53.050 -0.294 0.000 0.863 851 N CB -0.566 37.712 38.487 -0.348 0.000 0.983 851 N HN 0.375 nan 8.380 nan 0.000 0.429 852 H N -0.207 118.784 119.070 -0.131 0.000 2.387 852 H HA 0.019 4.576 4.556 0.002 0.000 0.299 852 H C 2.120 177.395 175.328 -0.087 0.000 1.090 852 H CA 1.317 57.300 56.048 -0.108 0.000 1.332 852 H CB -0.369 29.320 29.762 -0.121 0.000 1.386 852 H HN 0.142 nan 8.280 nan 0.000 0.516 853 V N 0.851 120.773 119.914 0.012 0.000 2.295 853 V HA -0.215 3.906 4.120 0.002 0.000 0.246 853 V C 2.820 178.901 176.094 -0.023 0.000 1.049 853 V CA 1.468 63.761 62.300 -0.012 0.000 1.024 853 V CB -0.623 31.189 31.823 -0.019 0.000 0.648 853 V HN 0.180 nan 8.190 nan 0.000 0.447 854 V N -0.479 119.415 119.914 -0.034 0.000 2.295 854 V HA -0.339 3.782 4.120 0.002 0.000 0.246 854 V C 2.428 178.493 176.094 -0.048 0.000 1.049 854 V CA 2.115 64.395 62.300 -0.034 0.000 1.024 854 V CB -0.889 30.917 31.823 -0.029 0.000 0.648 854 V HN 0.577 nan 8.190 nan 0.000 0.447 855 Q N -0.136 119.637 119.800 -0.045 0.000 2.061 855 Q HA -0.300 4.041 4.340 0.002 0.000 0.204 855 Q C 2.394 178.350 176.000 -0.074 0.000 0.984 855 Q CA 1.895 57.669 55.803 -0.047 0.000 0.846 855 Q CB -0.276 28.455 28.738 -0.011 0.000 0.902 855 Q HN 0.421 nan 8.270 nan 0.000 0.421 856 K N 0.509 120.876 120.400 -0.055 0.000 2.097 856 K HA -0.123 4.199 4.320 0.002 0.000 0.206 856 K C 1.949 178.490 176.600 -0.100 0.000 1.049 856 K CA 1.248 57.488 56.287 -0.078 0.000 0.933 856 K CB -0.480 31.985 32.500 -0.058 0.000 0.717 856 K HN 0.237 nan 8.250 nan 0.000 0.442 857 C N -0.035 119.219 119.300 -0.077 0.000 2.413 857 C HA -0.082 4.379 4.460 0.002 0.000 0.277 857 C C 2.429 177.353 174.990 -0.109 0.000 1.228 857 C CA 0.776 59.753 59.018 -0.068 0.000 1.731 857 C CB -0.832 26.887 27.740 -0.036 0.000 2.042 857 C HN 0.470 nan 8.230 nan 0.000 0.468 858 I N 0.442 120.932 120.570 -0.135 0.000 2.567 858 I HA -0.198 3.973 4.170 0.002 0.000 0.257 858 I C 2.604 178.524 176.117 -0.329 0.000 1.184 858 I CA 1.476 62.675 61.300 -0.168 0.000 1.451 858 I CB -0.446 37.475 38.000 -0.131 0.000 1.089 858 I HN 0.497 nan 8.210 nan 0.000 0.441 859 E N -0.547 119.407 120.200 -0.409 0.000 2.318 859 E HA -0.088 4.264 4.350 0.002 0.000 0.193 859 E C 1.785 178.182 176.600 -0.338 0.000 0.998 859 E CA 0.694 56.701 56.400 -0.656 0.000 0.859 859 E CB 0.323 29.769 29.700 -0.423 0.000 0.812 859 E HN 0.529 nan 8.360 nan 0.000 0.492 860 C N -0.381 118.805 119.300 -0.191 0.000 3.294 860 C HA 0.321 4.782 4.460 0.002 0.000 0.441 860 C C 0.459 175.409 174.990 -0.067 0.000 1.364 860 C CA -0.595 58.359 59.018 -0.108 0.000 2.059 860 C CB 0.489 28.176 27.740 -0.088 0.000 2.925 860 C HN -0.000 nan 8.230 nan 0.000 0.633 861 V N 1.950 121.827 119.914 -0.063 0.000 2.481 861 V HA 0.229 4.351 4.120 0.002 0.000 0.286 861 V C 0.054 176.139 176.094 -0.015 0.000 1.042 861 V CA -0.249 62.035 62.300 -0.026 0.000 0.928 861 V CB 1.044 32.862 31.823 -0.007 0.000 0.986 861 V HN 0.421 nan 8.190 nan 0.000 0.462 862 Q N 4.831 124.631 119.800 -0.000 0.000 2.436 862 Q HA -0.053 4.288 4.340 0.002 0.000 0.326 862 Q C -1.490 174.517 176.000 0.012 0.000 1.079 862 Q CA -0.525 55.283 55.803 0.008 0.000 1.049 862 Q CB 0.641 29.386 28.738 0.012 0.000 1.047 862 Q HN 0.508 nan 8.270 nan 0.000 0.386 863 P HA -0.223 nan 4.420 nan 0.000 0.218 863 P C 0.874 178.180 177.300 0.010 0.000 1.148 863 P CA 1.014 64.115 63.100 0.002 0.000 0.822 863 P CB 0.289 31.991 31.700 0.003 0.000 0.784 864 Q N -0.169 119.642 119.800 0.019 0.000 2.077 864 Q HA -0.167 4.174 4.340 0.002 0.000 0.206 864 Q C 1.982 178.016 176.000 0.057 0.000 0.989 864 Q CA 2.229 58.050 55.803 0.030 0.000 0.853 864 Q CB -0.964 27.790 28.738 0.026 0.000 0.907 864 Q HN 0.084 nan 8.270 nan 0.000 0.418 865 S N -0.450 115.289 115.700 0.065 0.000 2.547 865 S HA -0.005 4.467 4.470 0.002 0.000 0.235 865 S C 1.042 175.759 174.600 0.194 0.000 0.980 865 S CA 0.559 58.829 58.200 0.116 0.000 0.941 865 S CB -0.022 63.233 63.200 0.091 0.000 0.763 865 S HN 0.354 nan 8.310 nan 0.000 0.532 866 L N 0.475 121.751 121.223 0.089 0.000 2.728 866 L HA 0.219 4.560 4.340 0.002 0.000 0.238 866 L C 2.068 178.874 176.870 -0.107 0.000 1.143 866 L CA -0.042 54.780 54.840 -0.030 0.000 0.937 866 L CB -0.127 41.873 42.059 -0.099 0.000 1.225 866 L HN 0.143 nan 8.230 nan 0.000 0.507 867 Q N 1.660 121.482 119.800 0.037 0.000 2.077 867 Q HA -0.253 4.088 4.340 0.002 0.000 0.206 867 Q C 2.066 178.079 176.000 0.023 0.000 0.989 867 Q CA 2.436 58.255 55.803 0.026 0.000 0.853 867 Q CB -0.405 28.379 28.738 0.076 0.000 0.907 867 Q HN 0.604 nan 8.270 nan 0.000 0.418 868 F N -1.248 118.713 119.950 0.019 0.000 2.161 868 F HA -0.129 4.399 4.527 0.002 0.000 0.300 868 F C 1.730 177.569 175.800 0.065 0.000 1.089 868 F CA 1.107 59.127 58.000 0.033 0.000 1.282 868 F CB -0.595 38.420 39.000 0.025 0.000 1.010 868 F HN 0.076 nan 8.300 nan 0.000 0.485 869 I N 0.715 120.679 120.570 -1.010 0.000 2.179 869 I HA -0.271 3.901 4.170 0.002 0.000 0.242 869 I C 2.525 178.577 176.117 -0.108 0.000 1.088 869 I CA 0.932 61.900 61.300 -0.554 0.000 1.357 869 I CB -0.537 37.120 38.000 -0.572 0.000 1.051 869 I HN 0.177 nan 8.210 nan 0.000 0.409 870 I N 0.810 121.258 120.570 -0.203 0.000 2.163 870 I HA -0.295 3.876 4.170 0.002 0.000 0.243 870 I C 2.179 178.312 176.117 0.028 0.000 1.085 870 I CA 1.727 62.921 61.300 -0.176 0.000 1.347 870 I CB -1.459 36.443 38.000 -0.163 0.000 1.044 870 I HN 0.271 nan 8.210 nan 0.000 0.408 871 D N 1.370 121.795 120.400 0.041 0.000 2.123 871 D HA -0.145 4.497 4.640 0.002 0.000 0.196 871 D C 2.216 178.588 176.300 0.121 0.000 0.992 871 D CA 1.652 55.700 54.000 0.081 0.000 0.833 871 D CB -0.184 40.666 40.800 0.084 0.000 0.954 871 D HN 0.339 nan 8.370 nan 0.000 0.455 872 A N -0.128 122.779 122.820 0.145 0.000 2.125 872 A HA -0.137 4.184 4.320 0.002 0.000 0.219 872 A C 1.615 179.232 177.584 0.056 0.000 1.156 872 A CA 0.705 52.797 52.037 0.091 0.000 0.671 872 A CB -0.792 18.238 19.000 0.050 0.000 0.794 872 A HN 0.139 nan 8.150 nan 0.000 0.459 873 F N 0.078 119.998 119.950 -0.050 0.000 2.780 873 F HA 0.148 4.677 4.527 0.002 0.000 0.299 873 F C 1.206 176.996 175.800 -0.016 0.000 1.146 873 F CA 0.056 58.032 58.000 -0.041 0.000 1.428 873 F CB -0.030 38.939 39.000 -0.051 0.000 1.115 873 F HN -0.012 nan 8.300 nan 0.000 0.583 874 K N 0.612 121.097 120.400 0.142 0.000 2.491 874 K HA 0.082 4.403 4.320 0.002 0.000 0.279 874 K C 1.320 177.961 176.600 0.068 0.000 1.026 874 K CA 1.048 57.391 56.287 0.093 0.000 1.070 874 K CB -0.029 32.510 32.500 0.064 0.000 0.887 874 K HN 0.465 nan 8.250 nan 0.000 0.481 875 G N 3.166 112.014 108.800 0.080 0.000 2.189 875 G HA2 -0.259 3.702 3.960 0.002 0.000 0.267 875 G HA3 -0.259 3.702 3.960 0.002 0.000 0.267 875 G C 0.538 175.479 174.900 0.069 0.000 0.975 875 G CA 0.295 45.440 45.100 0.075 0.000 0.644 875 G HN 0.642 nan 8.290 nan 0.000 0.537 876 Q N -0.454 119.378 119.800 0.054 0.000 2.247 876 Q HA 0.373 4.714 4.340 0.002 0.000 0.211 876 Q C 2.488 178.517 176.000 0.048 0.000 0.861 876 Q CA 0.611 56.412 55.803 -0.003 0.000 0.949 876 Q CB 0.423 29.072 28.738 -0.148 0.000 1.115 876 Q HN 0.470 nan 8.270 nan 0.000 0.507 877 V N 0.672 120.676 119.914 0.149 0.000 2.295 877 V HA -0.246 3.876 4.120 0.002 0.000 0.246 877 V C 1.945 178.131 176.094 0.153 0.000 1.049 877 V CA 1.944 64.356 62.300 0.188 0.000 1.024 877 V CB -0.723 31.215 31.823 0.191 0.000 0.648 877 V HN 0.297 nan 8.190 nan 0.000 0.447 878 F N 0.399 120.349 119.950 -0.000 0.000 2.075 878 F HA -0.196 4.332 4.527 0.002 0.000 0.297 878 F C 2.330 178.080 175.800 -0.083 0.000 1.113 878 F CA 1.950 59.889 58.000 -0.102 0.000 1.218 878 F CB -0.198 38.558 39.000 -0.407 0.000 0.984 878 F HN -0.075 nan 8.300 nan 0.000 0.472 879 V N 1.158 120.950 119.914 -0.204 0.000 2.287 879 V HA -0.339 3.783 4.120 0.002 0.000 0.248 879 V C 2.350 178.310 176.094 -0.222 0.000 1.053 879 V CA 2.183 64.321 62.300 -0.270 0.000 1.027 879 V CB -0.655 31.102 31.823 -0.110 0.000 0.646 879 V HN 0.404 nan 8.190 nan 0.000 0.447 880 L N -0.659 120.474 121.223 -0.149 0.000 2.217 880 L HA -0.084 4.257 4.340 0.002 0.000 0.211 880 L C 2.450 179.280 176.870 -0.066 0.000 1.107 880 L CA 1.109 55.873 54.840 -0.127 0.000 0.783 880 L CB -0.439 41.543 42.059 -0.129 0.000 0.919 880 L HN 0.271 nan 8.230 nan 0.000 0.442 881 S N -0.910 114.743 115.700 -0.080 0.000 2.453 881 S HA -0.095 4.376 4.470 0.002 0.000 0.231 881 S C 1.762 176.320 174.600 -0.071 0.000 1.005 881 S CA 1.494 59.670 58.200 -0.041 0.000 0.949 881 S CB -0.146 63.053 63.200 -0.002 0.000 0.774 881 S HN 0.594 nan 8.310 nan 0.000 0.510 882 T N -0.802 113.632 114.554 -0.200 0.000 3.206 882 T HA 0.147 4.499 4.350 0.002 0.000 0.253 882 T C 0.106 174.750 174.700 -0.094 0.000 1.042 882 T CA -0.326 61.678 62.100 -0.160 0.000 0.931 882 T CB -0.194 68.435 68.868 -0.398 0.000 1.029 882 T HN 0.291 nan 8.240 nan 0.000 0.564 883 H N 1.782 120.695 119.070 -0.263 0.000 2.459 883 H HA 0.308 4.865 4.556 0.002 0.000 0.332 883 H C -2.021 172.887 175.328 -0.701 0.000 1.094 883 H CA -2.231 53.573 56.048 -0.407 0.000 1.224 883 H CB 2.540 32.125 29.762 -0.296 0.000 1.449 883 H HN -0.136 nan 8.280 nan 0.000 0.484 884 P HA -0.227 nan 4.420 nan 0.000 0.218 884 P C 0.482 177.464 177.300 -0.530 0.000 1.154 884 P CA 1.682 63.947 63.100 -1.392 0.000 0.872 884 P CB 0.147 31.033 31.700 -1.357 0.000 0.790 885 Y N -1.516 118.777 120.300 -0.013 0.000 2.464 885 Y HA 0.301 4.853 4.550 0.003 0.000 0.288 885 Y C 2.804 178.670 175.900 -0.057 0.000 1.133 885 Y CA 0.243 58.324 58.100 -0.032 0.000 1.223 885 Y CB -1.690 36.745 38.460 -0.042 0.000 1.187 885 Y HN -0.108 nan 8.280 nan 0.000 0.539 886 G N 0.773 109.617 108.800 0.073 0.000 2.574 886 G HA2 -0.375 3.587 3.960 0.002 0.000 0.220 886 G HA3 -0.375 3.587 3.960 0.002 0.000 0.220 886 G C 1.820 176.726 174.900 0.009 0.000 1.173 886 G CA 2.190 47.245 45.100 -0.075 0.000 0.772 886 G HN 0.599 nan 8.290 nan 0.000 0.585 887 C N 0.353 119.657 119.300 0.007 0.000 2.403 887 C HA 0.086 4.547 4.460 0.002 0.000 0.279 887 C C 2.733 177.731 174.990 0.013 0.000 1.269 887 C CA 0.897 59.930 59.018 0.026 0.000 1.774 887 C CB -1.049 26.730 27.740 0.065 0.000 1.993 887 C HN 0.413 nan 8.230 nan 0.000 0.496 888 R N 1.149 121.656 120.500 0.011 0.000 2.090 888 R HA 0.020 4.361 4.340 0.002 0.000 0.228 888 R C 2.330 178.617 176.300 -0.021 0.000 1.110 888 R CA 1.318 57.416 56.100 -0.003 0.000 0.973 888 R CB -0.815 29.495 30.300 0.017 0.000 0.869 888 R HN 0.568 nan 8.270 nan 0.000 0.440 889 V N 1.967 121.879 119.914 -0.004 0.000 2.343 889 V HA -0.218 3.904 4.120 0.002 0.000 0.247 889 V C 2.473 178.543 176.094 -0.040 0.000 1.051 889 V CA 1.405 63.705 62.300 -0.001 0.000 1.036 889 V CB -0.417 31.447 31.823 0.068 0.000 0.654 889 V HN 0.153 nan 8.190 nan 0.000 0.451 890 I N 0.016 120.576 120.570 -0.016 0.000 2.208 890 I HA -0.296 3.875 4.170 0.002 0.000 0.245 890 I C 2.572 178.595 176.117 -0.157 0.000 1.097 890 I CA 1.715 62.968 61.300 -0.078 0.000 1.363 890 I CB -1.339 36.654 38.000 -0.012 0.000 1.051 890 I HN 0.458 nan 8.210 nan 0.000 0.413 891 Q N 0.014 119.698 119.800 -0.193 0.000 2.050 891 Q HA -0.177 4.164 4.340 0.002 0.000 0.202 891 Q C 2.411 178.238 176.000 -0.288 0.000 0.980 891 Q CA 1.242 56.791 55.803 -0.422 0.000 0.840 891 Q CB -0.090 28.410 28.738 -0.396 0.000 0.898 891 Q HN 0.401 nan 8.270 nan 0.000 0.424 892 R N 0.490 120.923 120.500 -0.111 0.000 2.073 892 R HA -0.115 4.226 4.340 0.002 0.000 0.234 892 R C 2.235 178.558 176.300 0.038 0.000 1.134 892 R CA 1.178 57.294 56.100 0.027 0.000 0.952 892 R CB -0.899 29.415 30.300 0.023 0.000 0.850 892 R HN 0.343 nan 8.270 nan 0.000 0.433 893 I N 1.198 121.721 120.570 -0.078 0.000 2.151 893 I HA -0.320 3.852 4.170 0.002 0.000 0.243 893 I C 2.393 178.460 176.117 -0.083 0.000 1.080 893 I CA 1.397 62.627 61.300 -0.118 0.000 1.339 893 I CB -0.361 37.483 38.000 -0.261 0.000 1.039 893 I HN 0.065 nan 8.210 nan 0.000 0.409 894 L N -0.021 121.144 121.223 -0.096 0.000 2.127 894 L HA -0.233 4.109 4.340 0.002 0.000 0.211 894 L C 2.391 179.256 176.870 -0.008 0.000 1.089 894 L CA 1.438 56.257 54.840 -0.035 0.000 0.757 894 L CB -0.569 41.495 42.059 0.008 0.000 0.899 894 L HN 0.318 nan 8.230 nan 0.000 0.434 895 E N -1.116 119.054 120.200 -0.050 0.000 2.076 895 E HA -0.149 4.203 4.350 0.002 0.000 0.190 895 E C 1.788 178.183 176.600 -0.342 0.000 0.979 895 E CA 1.079 57.344 56.400 -0.225 0.000 0.807 895 E CB 0.081 29.559 29.700 -0.370 0.000 0.761 895 E HN 0.589 nan 8.360 nan 0.000 0.454 896 H N -1.514 117.523 119.070 -0.055 0.000 2.681 896 H HA 0.219 4.776 4.556 0.002 0.000 0.268 896 H C 0.366 175.663 175.328 -0.052 0.000 0.967 896 H CA -0.273 55.743 56.048 -0.053 0.000 1.233 896 H CB 0.448 30.176 29.762 -0.056 0.000 1.445 896 H HN 0.042 nan 8.280 nan 0.000 0.494 897 C N 2.090 121.412 119.300 0.036 0.000 2.595 897 C HA 0.261 4.722 4.460 0.002 0.000 0.384 897 C C 1.205 176.187 174.990 -0.013 0.000 1.289 897 C CA -0.614 58.400 59.018 -0.006 0.000 2.372 897 C CB 0.616 28.326 27.740 -0.051 0.000 2.593 897 C HN 0.551 nan 8.230 nan 0.000 0.639 898 T N -0.065 114.481 114.554 -0.013 0.000 2.900 898 T HA 0.335 4.687 4.350 0.002 0.000 0.307 898 T C 1.120 175.813 174.700 -0.012 0.000 1.065 898 T CA 0.068 62.163 62.100 -0.009 0.000 1.105 898 T CB 0.679 69.544 68.868 -0.005 0.000 0.979 898 T HN 0.870 nan 8.240 nan 0.000 0.544 899 A N 1.240 124.057 122.820 -0.005 0.000 1.903 899 A HA -0.179 4.143 4.320 0.002 0.000 0.219 899 A C 2.281 179.864 177.584 -0.002 0.000 1.191 899 A CA 2.286 54.323 52.037 -0.001 0.000 0.638 899 A CB -1.313 17.690 19.000 0.006 0.000 0.823 899 A HN 1.018 nan 8.150 nan 0.000 0.451 900 E N -0.083 120.115 120.200 -0.002 0.000 2.048 900 E HA -0.259 4.092 4.350 0.002 0.000 0.202 900 E C 2.191 178.785 176.600 -0.009 0.000 1.021 900 E CA 2.212 58.610 56.400 -0.002 0.000 0.825 900 E CB -0.438 29.261 29.700 -0.000 0.000 0.756 900 E HN 0.721 nan 8.360 nan 0.000 0.454 901 Q N -1.052 118.737 119.800 -0.018 0.000 2.135 901 Q HA -0.142 4.199 4.340 0.002 0.000 0.204 901 Q C 2.066 178.038 176.000 -0.048 0.000 0.981 901 Q CA 2.128 57.911 55.803 -0.034 0.000 0.856 901 Q CB -0.213 28.497 28.738 -0.045 0.000 0.902 901 Q HN 0.540 nan 8.270 nan 0.000 0.425 902 T N -1.819 112.708 114.554 -0.044 0.000 3.100 902 T HA 0.109 4.460 4.350 0.002 0.000 0.253 902 T C 1.750 176.429 174.700 -0.035 0.000 1.118 902 T CA -0.147 61.919 62.100 -0.056 0.000 1.058 902 T CB -0.100 68.736 68.868 -0.053 0.000 0.953 902 T HN 0.102 nan 8.240 nan 0.000 0.515 903 L N 1.656 122.870 121.223 -0.015 0.000 1.997 903 L HA -0.109 4.232 4.340 0.002 0.000 0.227 903 L C 0.007 176.878 176.870 0.003 0.000 1.087 903 L CA 2.202 57.044 54.840 0.002 0.000 0.797 903 L CB -1.609 40.456 42.059 0.009 0.000 0.902 903 L HN 0.292 nan 8.230 nan 0.000 0.441 904 P HA -0.138 nan 4.420 nan 0.000 0.221 904 P C 1.797 179.100 177.300 0.004 0.000 1.150 904 P CA 1.301 64.406 63.100 0.009 0.000 0.800 904 P CB -0.078 31.630 31.700 0.013 0.000 0.787 905 I N -0.138 120.419 120.570 -0.022 0.000 2.113 905 I HA -0.202 3.969 4.170 0.002 0.000 0.238 905 I C 2.679 178.768 176.117 -0.047 0.000 1.070 905 I CA 1.309 62.589 61.300 -0.032 0.000 1.332 905 I CB -1.548 36.400 38.000 -0.087 0.000 1.044 905 I HN -0.051 nan 8.210 nan 0.000 0.402 906 L N 0.410 121.588 121.223 -0.075 0.000 2.013 906 L HA -0.251 4.091 4.340 0.002 0.000 0.212 906 L C 2.627 179.385 176.870 -0.188 0.000 1.073 906 L CA 1.493 56.230 54.840 -0.171 0.000 0.753 906 L CB -0.569 41.432 42.059 -0.098 0.000 0.890 906 L HN 0.312 nan 8.230 nan 0.000 0.432 907 E N -0.162 120.026 120.200 -0.020 0.000 2.097 907 E HA -0.305 4.047 4.350 0.002 0.000 0.196 907 E C 2.114 178.728 176.600 0.024 0.000 1.000 907 E CA 1.674 58.104 56.400 0.049 0.000 0.804 907 E CB 0.046 29.773 29.700 0.045 0.000 0.740 907 E HN 0.446 nan 8.360 nan 0.000 0.454 908 E N -0.058 120.154 120.200 0.019 0.000 2.107 908 E HA -0.139 4.212 4.350 0.002 0.000 0.191 908 E C 2.180 178.837 176.600 0.094 0.000 0.982 908 E CA 0.492 56.933 56.400 0.068 0.000 0.809 908 E CB 0.088 29.855 29.700 0.113 0.000 0.756 908 E HN 0.235 nan 8.360 nan 0.000 0.459 909 L N 0.359 121.593 121.223 0.019 0.000 2.046 909 L HA -0.217 4.124 4.340 0.002 0.000 0.208 909 L C 2.460 179.331 176.870 0.001 0.000 1.077 909 L CA 0.965 55.811 54.840 0.010 0.000 0.747 909 L CB -0.535 41.453 42.059 -0.118 0.000 0.896 909 L HN 0.286 nan 8.230 nan 0.000 0.432 910 H N 0.119 119.205 119.070 0.026 0.000 2.387 910 H HA -0.149 4.409 4.556 0.002 0.000 0.299 910 H C 2.174 177.459 175.328 -0.072 0.000 1.090 910 H CA 1.166 57.208 56.048 -0.011 0.000 1.332 910 H CB -0.189 29.564 29.762 -0.015 0.000 1.386 910 H HN 0.475 nan 8.280 nan 0.000 0.516 911 Q N -0.156 119.617 119.800 -0.044 0.000 2.437 911 Q HA -0.094 4.247 4.340 0.002 0.000 0.210 911 Q C 0.472 176.153 176.000 -0.532 0.000 0.972 911 Q CA 0.951 56.576 55.803 -0.298 0.000 0.903 911 Q CB 0.099 28.585 28.738 -0.418 0.000 0.967 911 Q HN 0.684 nan 8.270 nan 0.000 0.486 912 H N -2.465 116.588 119.070 -0.029 0.000 2.885 912 H HA 0.167 4.725 4.556 0.002 0.000 0.254 912 H C 1.107 176.434 175.328 -0.001 0.000 1.185 912 H CA -0.139 55.848 56.048 -0.102 0.000 1.029 912 H CB 0.842 30.474 29.762 -0.217 0.000 1.743 912 H HN 0.064 nan 8.280 nan 0.000 0.632 913 T N 0.303 114.920 114.554 0.105 0.000 2.653 913 T HA -0.297 4.054 4.350 0.002 0.000 0.268 913 T C 1.864 176.606 174.700 0.071 0.000 1.035 913 T CA 2.016 64.176 62.100 0.100 0.000 1.154 913 T CB 0.035 68.960 68.868 0.096 0.000 0.862 913 T HN 0.534 nan 8.240 nan 0.000 0.441 914 E N 0.576 120.798 120.200 0.037 0.000 2.049 914 E HA -0.260 4.091 4.350 0.002 0.000 0.198 914 E C 2.388 179.002 176.600 0.023 0.000 1.007 914 E CA 1.533 57.940 56.400 0.012 0.000 0.809 914 E CB -0.067 29.628 29.700 -0.008 0.000 0.749 914 E HN 0.521 nan 8.360 nan 0.000 0.450 915 Q N 0.198 120.032 119.800 0.057 0.000 2.079 915 Q HA -0.103 4.239 4.340 0.002 0.000 0.200 915 Q C 2.314 178.422 176.000 0.179 0.000 0.974 915 Q CA 1.188 57.061 55.803 0.116 0.000 0.840 915 Q CB -0.083 28.743 28.738 0.146 0.000 0.898 915 Q HN 0.325 nan 8.270 nan 0.000 0.430 916 L N 0.142 121.499 121.223 0.225 0.000 2.017 916 L HA -0.177 4.165 4.340 0.002 0.000 0.208 916 L C 2.342 179.250 176.870 0.065 0.000 1.073 916 L CA 1.210 56.160 54.840 0.184 0.000 0.745 916 L CB -0.852 41.330 42.059 0.204 0.000 0.894 916 L HN 0.270 nan 8.230 nan 0.000 0.432 917 V N -3.143 116.795 119.914 0.041 0.000 2.720 917 V HA -0.260 3.862 4.120 0.002 0.000 0.256 917 V C 1.912 178.000 176.094 -0.010 0.000 1.082 917 V CA 1.501 63.803 62.300 0.003 0.000 1.101 917 V CB -0.650 31.171 31.823 -0.003 0.000 0.693 917 V HN 0.517 nan 8.190 nan 0.000 0.479 918 Q N 0.289 120.069 119.800 -0.033 0.000 2.408 918 Q HA 0.121 4.463 4.340 0.002 0.000 0.205 918 Q C 0.933 177.008 176.000 0.125 0.000 0.919 918 Q CA 0.236 56.023 55.803 -0.028 0.000 0.932 918 Q CB 0.211 28.813 28.738 -0.227 0.000 1.058 918 Q HN 0.793 nan 8.270 nan 0.000 0.517 919 D N 0.564 120.946 120.400 -0.030 0.000 2.304 919 D HA -0.064 4.578 4.640 0.002 0.000 0.247 919 D C 0.797 176.763 176.300 -0.557 0.000 1.089 919 D CA -0.006 53.885 54.000 -0.183 0.000 0.910 919 D CB 1.182 41.918 40.800 -0.106 0.000 1.199 919 D HN 0.192 nan 8.370 nan 0.000 0.426 920 Q N 2.679 121.908 119.800 -0.951 0.000 2.291 920 Q HA -0.185 4.157 4.340 0.002 0.000 0.205 920 Q C 0.418 175.770 176.000 -1.079 0.000 0.970 920 Q CA 1.371 56.139 55.803 -1.726 0.000 0.876 920 Q CB -0.061 27.744 28.738 -1.555 0.000 0.935 920 Q HN 0.670 nan 8.270 nan 0.000 0.455 921 Y N -0.249 119.870 120.300 -0.302 0.000 2.609 921 Y HA 0.324 4.876 4.550 0.002 0.000 0.281 921 Y C 2.623 178.510 175.900 -0.021 0.000 1.132 921 Y CA 0.009 58.092 58.100 -0.030 0.000 1.264 921 Y CB -0.170 38.251 38.460 -0.066 0.000 1.325 921 Y HN 0.183 nan 8.280 nan 0.000 0.514 922 G N 1.486 110.299 108.800 0.022 0.000 2.469 922 G HA2 -0.406 3.556 3.960 0.002 0.000 0.220 922 G HA3 -0.406 3.556 3.960 0.002 0.000 0.220 922 G C 1.233 176.131 174.900 -0.004 0.000 1.136 922 G CA 1.647 46.755 45.100 0.014 0.000 0.759 922 G HN 0.653 nan 8.290 nan 0.000 0.562 923 N N -1.046 117.575 118.700 -0.131 0.000 2.289 923 N HA -0.157 4.585 4.740 0.002 0.000 0.184 923 N C 1.829 177.259 175.510 -0.133 0.000 1.016 923 N CA 1.286 54.241 53.050 -0.158 0.000 0.872 923 N CB -0.491 37.854 38.487 -0.236 0.000 0.973 923 N HN 0.379 nan 8.380 nan 0.000 0.433 924 Y N 0.470 120.791 120.300 0.035 0.000 2.242 924 Y HA -0.007 4.544 4.550 0.003 0.000 0.291 924 Y C 2.435 178.385 175.900 0.085 0.000 1.137 924 Y CA 0.542 58.681 58.100 0.065 0.000 1.181 924 Y CB -0.460 38.045 38.460 0.075 0.000 0.989 924 Y HN -0.018 nan 8.280 nan 0.000 0.527 925 V N -0.199 119.836 119.914 0.203 0.000 2.295 925 V HA -0.293 3.828 4.120 0.002 0.000 0.246 925 V C 2.238 178.411 176.094 0.131 0.000 1.049 925 V CA 1.410 63.792 62.300 0.136 0.000 1.024 925 V CB -0.633 31.241 31.823 0.086 0.000 0.648 925 V HN 0.284 nan 8.190 nan 0.000 0.447 926 I N -0.096 120.531 120.570 0.095 0.000 2.142 926 I HA -0.265 3.906 4.170 0.002 0.000 0.240 926 I C 2.623 178.782 176.117 0.070 0.000 1.078 926 I CA 1.514 62.859 61.300 0.075 0.000 1.343 926 I CB -1.556 36.479 38.000 0.058 0.000 1.046 926 I HN 0.430 nan 8.210 nan 0.000 0.405 927 Q N -0.391 119.448 119.800 0.065 0.000 2.096 927 Q HA -0.312 4.029 4.340 0.002 0.000 0.208 927 Q C 2.287 178.285 176.000 -0.004 0.000 0.993 927 Q CA 2.347 58.170 55.803 0.032 0.000 0.862 927 Q CB -0.461 28.322 28.738 0.074 0.000 0.915 927 Q HN 0.607 nan 8.270 nan 0.000 0.416 928 H N -0.337 118.732 119.070 -0.002 0.000 2.321 928 H HA -0.113 4.444 4.556 0.002 0.000 0.300 928 H C 1.949 177.253 175.328 -0.039 0.000 1.087 928 H CA 1.747 57.789 56.048 -0.009 0.000 1.319 928 H CB 0.063 29.880 29.762 0.093 0.000 1.379 928 H HN 0.016 nan 8.280 nan 0.000 0.501 929 V N 0.664 120.666 119.914 0.147 0.000 2.324 929 V HA -0.295 3.826 4.120 0.002 0.000 0.250 929 V C 2.567 178.653 176.094 -0.013 0.000 1.060 929 V CA 1.942 64.289 62.300 0.078 0.000 1.042 929 V CB -0.684 31.184 31.823 0.075 0.000 0.650 929 V HN 0.410 nan 8.190 nan 0.000 0.450 930 L N -0.456 120.735 121.223 -0.053 0.000 2.083 930 L HA -0.163 4.178 4.340 0.002 0.000 0.209 930 L C 2.566 179.290 176.870 -0.243 0.000 1.083 930 L CA 1.611 56.399 54.840 -0.085 0.000 0.752 930 L CB -0.532 41.497 42.059 -0.051 0.000 0.899 930 L HN 0.393 nan 8.230 nan 0.000 0.433 931 E N -1.204 118.698 120.200 -0.495 0.000 2.170 931 E HA -0.103 4.248 4.350 0.002 0.000 0.191 931 E C 1.361 177.566 176.600 -0.660 0.000 0.981 931 E CA 0.900 56.794 56.400 -0.844 0.000 0.830 931 E CB 0.180 29.168 29.700 -1.187 0.000 0.775 931 E HN 0.682 nan 8.360 nan 0.000 0.470 932 H N -1.180 117.760 119.070 -0.217 0.000 3.255 932 H HA 0.221 4.779 4.556 0.002 0.000 0.256 932 H C 0.922 176.220 175.328 -0.050 0.000 1.049 932 H CA -0.135 55.826 56.048 -0.145 0.000 1.202 932 H CB 0.957 30.591 29.762 -0.214 0.000 1.497 932 H HN 0.006 nan 8.280 nan 0.000 0.503 933 G N 1.223 110.064 108.800 0.069 0.000 2.588 933 G HA2 0.237 4.198 3.960 0.002 0.000 0.278 933 G HA3 0.237 4.198 3.960 0.002 0.000 0.278 933 G C -0.092 174.841 174.900 0.055 0.000 1.307 933 G CA -0.852 44.290 45.100 0.071 0.000 1.016 933 G HN 0.291 nan 8.290 nan 0.000 0.503 934 R N -0.019 120.514 120.500 0.055 0.000 2.500 934 R HA 0.304 4.645 4.340 0.002 0.000 0.275 934 R C -2.156 174.172 176.300 0.048 0.000 1.051 934 R CA -1.414 54.714 56.100 0.046 0.000 1.088 934 R CB 0.869 31.193 30.300 0.040 0.000 1.063 934 R HN 0.134 nan 8.270 nan 0.000 0.511 935 P HA -0.247 nan 4.420 nan 0.000 0.217 935 P C 0.440 177.757 177.300 0.028 0.000 1.158 935 P CA 1.637 64.755 63.100 0.031 0.000 0.887 935 P CB 0.121 31.834 31.700 0.022 0.000 0.792 936 E N -0.497 119.719 120.200 0.025 0.000 2.097 936 E HA -0.209 4.142 4.350 0.002 0.000 0.196 936 E C 1.752 178.359 176.600 0.013 0.000 1.000 936 E CA 1.531 57.938 56.400 0.012 0.000 0.804 936 E CB -0.904 28.805 29.700 0.016 0.000 0.740 936 E HN 0.392 nan 8.360 nan 0.000 0.454 937 D N 0.425 120.869 120.400 0.075 0.000 2.162 937 D HA -0.064 4.577 4.640 0.002 0.000 0.203 937 D C 1.660 178.045 176.300 0.142 0.000 0.967 937 D CA 0.791 54.895 54.000 0.173 0.000 0.840 937 D CB -0.044 40.901 40.800 0.243 0.000 0.972 937 D HN 0.194 nan 8.370 nan 0.000 0.482 938 K N 0.839 121.290 120.400 0.085 0.000 2.026 938 K HA -0.054 4.267 4.320 0.002 0.000 0.208 938 K C 2.338 178.959 176.600 0.035 0.000 1.048 938 K CA 0.912 57.238 56.287 0.064 0.000 0.929 938 K CB -0.079 32.450 32.500 0.049 0.000 0.713 938 K HN -0.090 nan 8.250 nan 0.000 0.439 939 S N 1.327 117.033 115.700 0.010 0.000 2.387 939 S HA -0.143 4.329 4.470 0.002 0.000 0.230 939 S C 1.739 176.311 174.600 -0.046 0.000 1.035 939 S CA 1.285 59.476 58.200 -0.015 0.000 1.014 939 S CB -0.106 63.081 63.200 -0.022 0.000 0.836 939 S HN 0.272 nan 8.310 nan 0.000 0.466 940 K N 0.644 120.983 120.400 -0.102 0.000 2.097 940 K HA 0.037 4.359 4.320 0.002 0.000 0.205 940 K C 2.026 178.575 176.600 -0.085 0.000 1.050 940 K CA 0.962 57.132 56.287 -0.195 0.000 0.938 940 K CB -0.349 31.805 32.500 -0.577 0.000 0.718 940 K HN 0.380 nan 8.250 nan 0.000 0.442 941 I N 0.713 121.288 120.570 0.009 0.000 2.163 941 I HA -0.259 3.912 4.170 0.002 0.000 0.240 941 I C 2.312 178.445 176.117 0.027 0.000 1.081 941 I CA 0.910 62.247 61.300 0.061 0.000 1.353 941 I CB -0.343 37.716 38.000 0.099 0.000 1.054 941 I HN -0.130 nan 8.210 nan 0.000 0.407 942 V N 1.113 121.038 119.914 0.018 0.000 2.324 942 V HA -0.321 3.800 4.120 0.002 0.000 0.250 942 V C 2.633 178.727 176.094 0.001 0.000 1.060 942 V CA 2.414 64.721 62.300 0.012 0.000 1.042 942 V CB -0.901 30.929 31.823 0.011 0.000 0.650 942 V HN 0.644 nan 8.190 nan 0.000 0.450 943 S N -0.826 114.866 115.700 -0.013 0.000 2.474 943 S HA -0.136 4.336 4.470 0.002 0.000 0.235 943 S C 1.707 176.298 174.600 -0.015 0.000 0.997 943 S CA 1.039 59.228 58.200 -0.018 0.000 0.949 943 S CB -0.287 62.893 63.200 -0.033 0.000 0.766 943 S HN 0.671 nan 8.310 nan 0.000 0.517 944 E N 0.932 121.127 120.200 -0.009 0.000 2.216 944 E HA 0.061 4.412 4.350 0.002 0.000 0.192 944 E C 1.847 178.446 176.600 -0.001 0.000 0.988 944 E CA 0.470 56.867 56.400 -0.005 0.000 0.834 944 E CB -0.101 29.603 29.700 0.007 0.000 0.772 944 E HN 0.513 nan 8.360 nan 0.000 0.479 945 I N 0.819 121.391 120.570 0.003 0.000 2.406 945 I HA -0.086 4.086 4.170 0.002 0.000 0.249 945 I C 1.153 177.272 176.117 0.003 0.000 1.122 945 I CA 0.516 61.819 61.300 0.004 0.000 1.431 945 I CB -0.730 37.277 38.000 0.011 0.000 1.087 945 I HN -0.096 nan 8.210 nan 0.000 0.424 946 R N 0.802 121.303 120.500 0.002 0.000 2.583 946 R HA 0.173 4.515 4.340 0.002 0.000 0.274 946 R C 1.346 177.646 176.300 0.000 0.000 0.998 946 R CA 0.988 57.089 56.100 0.001 0.000 1.081 946 R CB -0.002 30.297 30.300 -0.001 0.000 0.940 946 R HN 0.503 nan 8.270 nan 0.000 0.413 947 G N 2.130 110.932 108.800 0.002 0.000 2.284 947 G HA2 -0.324 3.637 3.960 0.002 0.000 0.247 947 G HA3 -0.324 3.637 3.960 0.002 0.000 0.247 947 G C 0.527 175.429 174.900 0.004 0.000 1.012 947 G CA 0.376 45.478 45.100 0.002 0.000 0.618 947 G HN 0.595 nan 8.290 nan 0.000 0.521 948 K N 0.444 120.846 120.400 0.003 0.000 2.478 948 K HA 0.501 4.822 4.320 0.002 0.000 0.205 948 K C 1.838 178.442 176.600 0.007 0.000 1.033 948 K CA 0.386 56.675 56.287 0.003 0.000 1.091 948 K CB 1.265 33.762 32.500 -0.005 0.000 0.844 948 K HN 0.259 nan 8.250 nan 0.000 0.507 949 V N 1.434 121.354 119.914 0.010 0.000 2.261 949 V HA -0.272 3.850 4.120 0.002 0.000 0.246 949 V C 2.181 178.286 176.094 0.018 0.000 1.047 949 V CA 1.641 63.950 62.300 0.014 0.000 1.015 949 V CB -0.393 31.439 31.823 0.015 0.000 0.642 949 V HN 0.288 nan 8.190 nan 0.000 0.446 950 L N 0.952 122.186 121.223 0.019 0.000 2.012 950 L HA -0.124 4.217 4.340 0.002 0.000 0.210 950 L C 2.441 179.327 176.870 0.027 0.000 1.073 950 L CA 2.522 57.375 54.840 0.022 0.000 0.748 950 L CB -0.983 41.091 42.059 0.025 0.000 0.891 950 L HN 0.216 nan 8.230 nan 0.000 0.431 951 A N -0.490 122.346 122.820 0.026 0.000 1.877 951 A HA -0.161 4.160 4.320 0.002 0.000 0.216 951 A C 2.263 179.873 177.584 0.044 0.000 1.186 951 A CA 2.041 54.098 52.037 0.033 0.000 0.620 951 A CB -0.994 18.020 19.000 0.023 0.000 0.822 951 A HN 0.518 nan 8.150 nan 0.000 0.443 952 L N -0.247 120.992 121.223 0.028 0.000 2.141 952 L HA -0.135 4.207 4.340 0.002 0.000 0.209 952 L C 2.692 179.596 176.870 0.057 0.000 1.094 952 L CA 1.218 56.076 54.840 0.029 0.000 0.763 952 L CB -0.393 41.667 42.059 0.002 0.000 0.908 952 L HN 0.305 nan 8.230 nan 0.000 0.437 953 S N -0.488 115.241 115.700 0.047 0.000 2.419 953 S HA -0.227 4.244 4.470 0.002 0.000 0.235 953 S C 1.774 176.422 174.600 0.081 0.000 1.019 953 S CA 1.218 59.450 58.200 0.052 0.000 0.982 953 S CB -0.173 63.046 63.200 0.032 0.000 0.789 953 S HN 0.517 nan 8.310 nan 0.000 0.490 954 Q N -0.402 119.453 119.800 0.091 0.000 2.360 954 Q HA 0.131 4.472 4.340 0.002 0.000 0.202 954 Q C 0.415 176.504 176.000 0.150 0.000 0.915 954 Q CA 0.021 55.903 55.803 0.132 0.000 0.943 954 Q CB 0.257 29.046 28.738 0.086 0.000 1.064 954 Q HN 0.551 nan 8.270 nan 0.000 0.511 955 H N 1.181 120.228 119.070 -0.038 0.000 2.610 955 H HA 0.065 4.622 4.556 0.002 0.000 0.336 955 H C 0.869 175.904 175.328 -0.488 0.000 1.087 955 H CA 0.421 56.376 56.048 -0.155 0.000 1.405 955 H CB 1.068 30.777 29.762 -0.088 0.000 1.460 955 H HN -0.008 nan 8.280 nan 0.000 0.538 956 K N 3.419 123.081 120.400 -1.231 0.000 2.074 956 K HA -0.164 4.157 4.320 0.002 0.000 0.209 956 K C 1.010 176.843 176.600 -1.279 0.000 1.048 956 K CA 1.733 56.954 56.287 -1.776 0.000 0.926 956 K CB 0.091 31.617 32.500 -1.623 0.000 0.713 956 K HN 0.528 nan 8.250 nan 0.000 0.444 957 F N -0.979 118.733 119.950 -0.396 0.000 2.553 957 F HA 0.197 4.725 4.527 0.002 0.000 0.282 957 F C 2.208 177.969 175.800 -0.064 0.000 1.089 957 F CA 0.190 58.073 58.000 -0.195 0.000 1.411 957 F CB -0.076 38.834 39.000 -0.150 0.000 1.125 957 F HN -0.036 nan 8.300 nan 0.000 0.610 958 A N 0.421 123.434 122.820 0.322 0.000 2.015 958 A HA -0.154 4.168 4.320 0.002 0.000 0.219 958 A C 2.277 179.887 177.584 0.043 0.000 1.163 958 A CA 1.674 53.776 52.037 0.107 0.000 0.646 958 A CB -1.073 17.924 19.000 -0.004 0.000 0.806 958 A HN 0.388 nan 8.150 nan 0.000 0.448 959 S N 1.304 117.015 115.700 0.019 0.000 2.387 959 S HA -0.273 4.198 4.470 0.002 0.000 0.230 959 S C 1.682 176.290 174.600 0.013 0.000 1.035 959 S CA 1.547 59.755 58.200 0.013 0.000 1.014 959 S CB -0.780 62.424 63.200 0.007 0.000 0.836 959 S HN 0.620 nan 8.310 nan 0.000 0.466 960 N N 1.793 120.484 118.700 -0.015 0.000 2.104 960 N HA -0.047 4.694 4.740 0.002 0.000 0.190 960 N C 1.833 177.346 175.510 0.005 0.000 1.024 960 N CA 1.549 54.592 53.050 -0.012 0.000 0.853 960 N CB -0.873 37.578 38.487 -0.060 0.000 1.008 960 N HN 0.420 nan 8.380 nan 0.000 0.424 961 V N 0.899 120.813 119.914 0.000 0.000 2.379 961 V HA -0.112 4.010 4.120 0.002 0.000 0.245 961 V C 2.505 178.614 176.094 0.025 0.000 1.044 961 V CA 0.900 63.206 62.300 0.011 0.000 1.036 961 V CB -0.488 31.340 31.823 0.008 0.000 0.664 961 V HN 0.033 nan 8.190 nan 0.000 0.453 962 V N 0.032 119.962 119.914 0.026 0.000 2.287 962 V HA -0.320 3.802 4.120 0.002 0.000 0.248 962 V C 2.486 178.604 176.094 0.041 0.000 1.053 962 V CA 2.399 64.718 62.300 0.031 0.000 1.027 962 V CB -0.621 31.220 31.823 0.030 0.000 0.646 962 V HN 0.637 nan 8.190 nan 0.000 0.447 963 E N -0.046 120.183 120.200 0.047 0.000 2.070 963 E HA -0.288 4.063 4.350 0.002 0.000 0.197 963 E C 2.308 178.951 176.600 0.073 0.000 1.004 963 E CA 1.417 57.853 56.400 0.059 0.000 0.805 963 E CB -0.018 29.721 29.700 0.065 0.000 0.744 963 E HN 0.389 nan 8.360 nan 0.000 0.451 964 K N 0.159 120.605 120.400 0.077 0.000 2.097 964 K HA -0.107 4.214 4.320 0.002 0.000 0.205 964 K C 2.231 178.904 176.600 0.122 0.000 1.050 964 K CA 0.890 57.248 56.287 0.118 0.000 0.938 964 K CB -0.616 31.912 32.500 0.046 0.000 0.718 964 K HN 0.319 nan 8.250 nan 0.000 0.442 965 C N 0.421 119.764 119.300 0.071 0.000 2.429 965 C HA -0.067 4.395 4.460 0.002 0.000 0.277 965 C C 2.791 177.811 174.990 0.050 0.000 1.262 965 C CA 0.425 59.478 59.018 0.059 0.000 1.733 965 C CB -0.727 27.036 27.740 0.039 0.000 2.010 965 C HN 0.170 nan 8.230 nan 0.000 0.483 966 V N 0.723 120.661 119.914 0.041 0.000 2.490 966 V HA -0.183 3.938 4.120 0.002 0.000 0.250 966 V C 2.356 178.448 176.094 -0.003 0.000 1.061 966 V CA 2.495 64.807 62.300 0.020 0.000 1.064 966 V CB -0.856 30.980 31.823 0.020 0.000 0.670 966 V HN 0.654 nan 8.190 nan 0.000 0.461 967 T N -1.918 112.638 114.554 0.003 0.000 3.044 967 T HA 0.016 4.368 4.350 0.002 0.000 0.255 967 T C 1.367 175.891 174.700 -0.292 0.000 1.073 967 T CA 0.921 62.946 62.100 -0.124 0.000 1.125 967 T CB -0.019 68.802 68.868 -0.079 0.000 0.908 967 T HN 0.606 nan 8.240 nan 0.000 0.480 968 H N -0.256 118.804 119.070 -0.016 0.000 3.233 968 H HA 0.644 5.202 4.556 0.002 0.000 0.263 968 H C 0.727 176.045 175.328 -0.016 0.000 1.168 968 H CA -0.185 55.847 56.048 -0.025 0.000 1.159 968 H CB 0.420 30.152 29.762 -0.049 0.000 1.593 968 H HN 0.302 nan 8.280 nan 0.000 0.580 969 A N 0.976 123.842 122.820 0.078 0.000 2.327 969 A HA 0.432 4.753 4.320 0.002 0.000 0.255 969 A C 0.784 178.383 177.584 0.024 0.000 1.099 969 A CA 0.030 52.096 52.037 0.047 0.000 0.801 969 A CB 0.107 19.127 19.000 0.035 0.000 1.062 969 A HN 0.390 nan 8.150 nan 0.000 0.496 970 S N -0.377 115.335 115.700 0.020 0.000 2.580 970 S HA 0.110 4.581 4.470 0.002 0.000 0.266 970 S C 1.012 175.615 174.600 0.004 0.000 1.354 970 S CA 0.283 58.490 58.200 0.011 0.000 1.008 970 S CB 0.330 63.536 63.200 0.010 0.000 0.898 970 S HN 0.644 nan 8.310 nan 0.000 0.555 971 R N 1.262 121.762 120.500 0.001 0.000 2.092 971 R HA -0.052 4.289 4.340 0.002 0.000 0.231 971 R C 2.644 178.944 176.300 0.001 0.000 1.119 971 R CA 1.296 57.395 56.100 -0.002 0.000 0.970 971 R CB -1.081 29.218 30.300 -0.002 0.000 0.864 971 R HN 0.805 nan 8.270 nan 0.000 0.440 972 A N 1.709 124.531 122.820 0.002 0.000 1.851 972 A HA -0.257 4.064 4.320 0.002 0.000 0.216 972 A C 1.974 179.560 177.584 0.003 0.000 1.195 972 A CA 1.749 53.787 52.037 0.003 0.000 0.622 972 A CB -0.570 18.431 19.000 0.002 0.000 0.831 972 A HN 0.292 nan 8.150 nan 0.000 0.444 973 E N -0.534 119.668 120.200 0.004 0.000 2.086 973 E HA -0.240 4.112 4.350 0.002 0.000 0.200 973 E C 2.304 178.907 176.600 0.006 0.000 1.012 973 E CA 1.703 58.106 56.400 0.006 0.000 0.812 973 E CB -0.199 29.506 29.700 0.009 0.000 0.743 973 E HN 0.537 nan 8.360 nan 0.000 0.453 974 R N 0.120 120.623 120.500 0.005 0.000 2.094 974 R HA -0.206 4.135 4.340 0.002 0.000 0.239 974 R C 2.437 178.739 176.300 0.003 0.000 1.137 974 R CA 1.369 57.471 56.100 0.003 0.000 0.943 974 R CB -0.565 29.732 30.300 -0.004 0.000 0.850 974 R HN 0.178 nan 8.270 nan 0.000 0.433 975 A N 1.314 124.136 122.820 0.002 0.000 1.908 975 A HA -0.154 4.167 4.320 0.002 0.000 0.218 975 A C 2.271 179.858 177.584 0.005 0.000 1.181 975 A CA 1.317 53.356 52.037 0.003 0.000 0.627 975 A CB -0.581 18.421 19.000 0.004 0.000 0.818 975 A HN 0.186 nan 8.150 nan 0.000 0.445 976 L N -0.757 120.469 121.223 0.005 0.000 2.017 976 L HA -0.193 4.148 4.340 0.002 0.000 0.208 976 L C 2.570 179.444 176.870 0.007 0.000 1.073 976 L CA 1.258 56.101 54.840 0.005 0.000 0.745 976 L CB -0.589 41.472 42.059 0.004 0.000 0.894 976 L HN 0.371 nan 8.230 nan 0.000 0.432 977 L N -0.679 120.548 121.223 0.008 0.000 2.046 977 L HA -0.234 4.108 4.340 0.002 0.000 0.208 977 L C 2.457 179.334 176.870 0.011 0.000 1.077 977 L CA 1.334 56.180 54.840 0.010 0.000 0.747 977 L CB -0.474 41.592 42.059 0.012 0.000 0.896 977 L HN 0.184 nan 8.230 nan 0.000 0.432 978 I N 0.000 120.576 120.570 0.009 0.000 2.202 978 I HA -0.304 3.867 4.170 0.002 0.000 0.242 978 I C 2.232 178.356 176.117 0.012 0.000 1.091 978 I CA 1.636 62.942 61.300 0.009 0.000 1.368 978 I CB -0.264 37.739 38.000 0.004 0.000 1.058 978 I HN 0.256 nan 8.210 nan 0.000 0.410 979 D N 0.591 120.998 120.400 0.011 0.000 2.149 979 D HA -0.284 4.357 4.640 0.002 0.000 0.198 979 D C 2.108 178.417 176.300 0.015 0.000 0.990 979 D CA 1.317 55.325 54.000 0.013 0.000 0.839 979 D CB -0.002 40.804 40.800 0.010 0.000 0.948 979 D HN 0.318 nan 8.370 nan 0.000 0.460 980 E N -0.701 119.507 120.200 0.014 0.000 2.118 980 E HA -0.169 4.182 4.350 0.002 0.000 0.195 980 E C 1.734 178.346 176.600 0.019 0.000 0.992 980 E CA 0.933 57.342 56.400 0.015 0.000 0.804 980 E CB 0.105 29.812 29.700 0.013 0.000 0.741 980 E HN 0.189 nan 8.360 nan 0.000 0.458 981 V N -0.305 119.622 119.914 0.021 0.000 3.354 981 V HA -0.124 3.997 4.120 0.002 0.000 0.258 981 V C 1.873 177.988 176.094 0.035 0.000 1.159 981 V CA 0.809 63.124 62.300 0.026 0.000 1.125 981 V CB 0.307 32.143 31.823 0.022 0.000 0.774 981 V HN 0.527 nan 8.190 nan 0.000 0.464 982 C N -1.358 117.961 119.300 0.033 0.000 2.495 982 C HA -0.027 4.435 4.460 0.002 0.000 0.275 982 C C 2.617 177.632 174.990 0.041 0.000 1.392 982 C CA 0.220 59.263 59.018 0.041 0.000 1.766 982 C CB -1.248 26.513 27.740 0.036 0.000 1.933 982 C HN 0.666 nan 8.230 nan 0.000 0.519 983 C N -1.023 118.297 119.300 0.032 0.000 2.525 983 C HA 0.062 4.524 4.460 0.002 0.000 0.291 983 C C 1.273 176.280 174.990 0.028 0.000 1.351 983 C CA 0.064 59.099 59.018 0.028 0.000 1.771 983 C CB -1.082 26.670 27.740 0.020 0.000 2.177 983 C HN 0.610 nan 8.230 nan 0.000 0.510 984 Q N 2.178 121.995 119.800 0.029 0.000 2.313 984 Q HA 0.119 4.461 4.340 0.002 0.000 0.266 984 Q C -0.777 175.245 176.000 0.035 0.000 0.989 984 Q CA 0.438 56.258 55.803 0.028 0.000 0.890 984 Q CB 0.474 29.227 28.738 0.026 0.000 1.200 984 Q HN 0.519 nan 8.270 nan 0.000 0.396 985 N N 2.233 120.950 118.700 0.029 0.000 2.476 985 N HA 0.250 4.992 4.740 0.002 0.000 0.275 985 N C -1.397 174.134 175.510 0.036 0.000 1.190 985 N CA -0.318 52.751 53.050 0.030 0.000 0.977 985 N CB 0.951 39.444 38.487 0.011 0.000 1.200 985 N HN 0.453 nan 8.380 nan 0.000 0.515 986 D N -0.401 120.029 120.400 0.049 0.000 2.476 986 D HA 0.487 5.128 4.640 0.002 0.000 0.251 986 D C 0.702 177.039 176.300 0.060 0.000 1.291 986 D CA 0.098 54.133 54.000 0.059 0.000 0.939 986 D CB 0.361 41.211 40.800 0.082 0.000 1.221 986 D HN 0.636 nan 8.370 nan 0.000 0.567 987 G N 4.832 113.652 108.800 0.034 0.000 2.611 987 G HA2 -0.334 3.627 3.960 0.002 0.000 0.301 987 G HA3 -0.334 3.627 3.960 0.002 0.000 0.301 987 G C -1.163 173.714 174.900 -0.038 0.000 1.233 987 G CA 0.288 45.396 45.100 0.014 0.000 0.993 987 G HN 0.529 nan 8.290 nan 0.000 0.553 988 P HA 0.141 nan 4.420 nan 0.000 0.215 988 P C 0.849 177.951 177.300 -0.329 0.000 1.157 988 P CA 1.704 64.639 63.100 -0.275 0.000 0.859 988 P CB -0.151 31.272 31.700 -0.462 0.000 0.786 989 H N -1.413 117.584 119.070 -0.121 0.000 2.408 989 H HA 0.369 4.926 4.556 0.002 0.000 0.345 989 H C 0.630 175.909 175.328 -0.081 0.000 1.547 989 H CA -0.341 55.577 56.048 -0.217 0.000 1.447 989 H CB -0.177 29.248 29.762 -0.562 0.000 1.686 989 H HN -0.086 nan 8.280 nan 0.000 0.625 990 S N -0.580 115.175 115.700 0.091 0.000 2.610 990 S HA 0.374 4.845 4.470 0.002 0.000 0.273 990 S C 1.340 176.027 174.600 0.146 0.000 1.274 990 S CA -0.244 58.026 58.200 0.116 0.000 1.023 990 S CB 0.749 64.033 63.200 0.139 0.000 0.962 990 S HN 0.718 nan 8.310 nan 0.000 0.523 991 A N 3.827 126.707 122.820 0.100 0.000 1.972 991 A HA 0.011 4.332 4.320 0.002 0.000 0.219 991 A C 2.033 179.661 177.584 0.074 0.000 1.169 991 A CA 1.357 53.441 52.037 0.080 0.000 0.635 991 A CB -0.848 18.184 19.000 0.054 0.000 0.810 991 A HN 0.852 nan 8.150 nan 0.000 0.446 992 L N -2.289 118.986 121.223 0.087 0.000 2.046 992 L HA -0.185 4.157 4.340 0.002 0.000 0.208 992 L C 2.489 179.396 176.870 0.062 0.000 1.077 992 L CA 1.699 56.580 54.840 0.068 0.000 0.747 992 L CB -0.654 41.457 42.059 0.086 0.000 0.896 992 L HN 0.568 nan 8.230 nan 0.000 0.432 993 Y N 1.071 121.348 120.300 -0.038 0.000 2.053 993 Y HA -0.378 4.173 4.550 0.002 0.000 0.277 993 Y C 2.702 178.525 175.900 -0.129 0.000 1.159 993 Y CA 2.444 60.471 58.100 -0.121 0.000 1.125 993 Y CB -0.722 37.629 38.460 -0.182 0.000 0.969 993 Y HN 0.153 nan 8.280 nan 0.000 0.492 994 T N 0.967 115.534 114.554 0.022 0.000 2.597 994 T HA -0.350 4.002 4.350 0.002 0.000 0.267 994 T C 1.953 176.560 174.700 -0.155 0.000 1.053 994 T CA 2.342 64.398 62.100 -0.072 0.000 1.165 994 T CB -0.589 68.291 68.868 0.021 0.000 0.863 994 T HN 0.382 nan 8.240 nan 0.000 0.427 995 M N 1.128 120.670 119.600 -0.096 0.000 2.086 995 M HA -0.051 4.430 4.480 0.002 0.000 0.261 995 M C 2.580 178.770 176.300 -0.184 0.000 1.067 995 M CA 1.731 56.965 55.300 -0.110 0.000 1.116 995 M CB -0.566 32.001 32.600 -0.056 0.000 1.348 995 M HN 0.386 nan 8.290 nan 0.000 0.407 996 M N -0.810 118.679 119.600 -0.186 0.000 2.460 996 M HA -0.117 4.364 4.480 0.002 0.000 0.263 996 M C 1.108 177.234 176.300 -0.290 0.000 1.071 996 M CA 1.638 56.818 55.300 -0.200 0.000 1.096 996 M CB -0.630 31.889 32.600 -0.135 0.000 1.408 996 M HN 0.080 nan 8.290 nan 0.000 0.463 997 K N 0.620 120.757 120.400 -0.438 0.000 2.367 997 K HA 0.130 4.452 4.320 0.002 0.000 0.194 997 K C -0.262 176.039 176.600 -0.498 0.000 1.027 997 K CA 0.093 55.932 56.287 -0.746 0.000 1.075 997 K CB 0.113 32.103 32.500 -0.850 0.000 0.845 997 K HN 0.392 nan 8.250 nan 0.000 0.529 998 D N 1.583 121.774 120.400 -0.348 0.000 2.304 998 D HA -0.036 4.605 4.640 0.002 0.000 0.250 998 D C 1.339 177.327 176.300 -0.521 0.000 1.107 998 D CA -0.158 53.658 54.000 -0.305 0.000 0.885 998 D CB 1.102 41.784 40.800 -0.197 0.000 1.192 998 D HN 0.090 nan 8.370 nan 0.000 0.436 999 Q N 2.298 121.787 119.800 -0.518 0.000 2.226 999 Q HA -0.233 4.109 4.340 0.002 0.000 0.204 999 Q C 0.710 176.343 176.000 -0.612 0.000 0.975 999 Q CA 1.397 56.760 55.803 -0.735 0.000 0.866 999 Q CB -0.219 28.156 28.738 -0.606 0.000 0.915 999 Q HN 0.715 nan 8.270 nan 0.000 0.440 1000 Y N 0.524 120.715 120.300 -0.183 0.000 2.239 1000 Y HA 0.263 4.815 4.550 0.002 0.000 0.293 1000 Y C 2.792 178.653 175.900 -0.064 0.000 1.126 1000 Y CA 0.114 58.181 58.100 -0.055 0.000 1.128 1000 Y CB -0.224 38.185 38.460 -0.085 0.000 1.066 1000 Y HN 0.175 nan 8.280 nan 0.000 0.516 1001 A N 1.364 124.190 122.820 0.010 0.000 2.024 1001 A HA -0.284 4.037 4.320 0.002 0.000 0.220 1001 A C 1.764 179.271 177.584 -0.129 0.000 1.164 1001 A CA 2.135 54.151 52.037 -0.035 0.000 0.643 1001 A CB -1.320 17.653 19.000 -0.045 0.000 0.806 1001 A HN 0.770 nan 8.150 nan 0.000 0.451 1002 N N -1.941 116.561 118.700 -0.330 0.000 2.244 1002 N HA -0.206 4.536 4.740 0.002 0.000 0.183 1002 N C 1.390 176.699 175.510 -0.335 0.000 1.016 1002 N CA 1.624 54.440 53.050 -0.390 0.000 0.866 1002 N CB -0.638 37.501 38.487 -0.579 0.000 0.980 1002 N HN 0.464 nan 8.380 nan 0.000 0.430 1003 Y N 0.459 120.698 120.300 -0.102 0.000 2.274 1003 Y HA -0.068 4.483 4.550 0.002 0.000 0.290 1003 Y C 2.430 178.323 175.900 -0.013 0.000 1.145 1003 Y CA 0.723 58.803 58.100 -0.032 0.000 1.203 1003 Y CB -0.517 37.928 38.460 -0.024 0.000 0.984 1003 Y HN -0.014 nan 8.280 nan 0.000 0.533 1004 V N -0.877 119.098 119.914 0.101 0.000 2.261 1004 V HA -0.287 3.834 4.120 0.002 0.000 0.246 1004 V C 2.283 178.392 176.094 0.025 0.000 1.047 1004 V CA 1.774 64.109 62.300 0.059 0.000 1.015 1004 V CB -0.967 30.881 31.823 0.042 0.000 0.642 1004 V HN 0.251 nan 8.190 nan 0.000 0.446 1005 V N -0.349 119.559 119.914 -0.010 0.000 2.282 1005 V HA -0.371 3.751 4.120 0.002 0.000 0.249 1005 V C 2.480 178.571 176.094 -0.005 0.000 1.057 1005 V CA 2.237 64.526 62.300 -0.018 0.000 1.032 1005 V CB -0.893 30.904 31.823 -0.043 0.000 0.645 1005 V HN 0.597 nan 8.190 nan 0.000 0.447 1006 Q N -0.362 119.442 119.800 0.007 0.000 2.045 1006 Q HA -0.252 4.090 4.340 0.002 0.000 0.206 1006 Q C 2.482 178.503 176.000 0.034 0.000 0.991 1006 Q CA 1.548 57.373 55.803 0.037 0.000 0.851 1006 Q CB -0.286 28.508 28.738 0.093 0.000 0.911 1006 Q HN 0.480 nan 8.270 nan 0.000 0.418 1007 K N 0.420 120.847 120.400 0.047 0.000 2.097 1007 K HA -0.069 4.252 4.320 0.002 0.000 0.206 1007 K C 2.004 178.610 176.600 0.009 0.000 1.049 1007 K CA 1.144 57.449 56.287 0.031 0.000 0.933 1007 K CB -0.243 32.283 32.500 0.043 0.000 0.717 1007 K HN 0.311 nan 8.250 nan 0.000 0.442 1008 M N 0.113 119.718 119.600 0.007 0.000 2.117 1008 M HA -0.154 4.327 4.480 0.002 0.000 0.262 1008 M C 2.194 178.483 176.300 -0.018 0.000 1.065 1008 M CA 1.479 56.776 55.300 -0.004 0.000 1.114 1008 M CB -0.407 32.192 32.600 -0.002 0.000 1.361 1008 M HN 0.031 nan 8.290 nan 0.000 0.408 1009 I N 0.132 120.687 120.570 -0.026 0.000 2.286 1009 I HA -0.301 3.870 4.170 0.002 0.000 0.248 1009 I C 1.800 177.891 176.117 -0.044 0.000 1.115 1009 I CA 1.098 62.367 61.300 -0.052 0.000 1.392 1009 I CB -0.561 37.401 38.000 -0.063 0.000 1.065 1009 I HN 0.240 nan 8.210 nan 0.000 0.418 1010 D N 0.418 120.804 120.400 -0.022 0.000 2.178 1010 D HA -0.131 4.511 4.640 0.002 0.000 0.201 1010 D C 2.097 178.385 176.300 -0.019 0.000 0.980 1010 D CA 1.299 55.289 54.000 -0.015 0.000 0.842 1010 D CB -0.017 40.779 40.800 -0.006 0.000 0.948 1010 D HN 0.272 nan 8.370 nan 0.000 0.472 1011 M N -0.049 119.538 119.600 -0.022 0.000 2.461 1011 M HA 0.239 4.720 4.480 0.002 0.000 0.255 1011 M C 0.803 177.092 176.300 -0.018 0.000 1.137 1011 M CA -0.096 55.190 55.300 -0.024 0.000 1.086 1011 M CB -0.472 32.110 32.600 -0.029 0.000 1.356 1011 M HN -0.221 nan 8.290 nan 0.000 0.487 1012 A N 1.813 124.621 122.820 -0.020 0.000 2.498 1012 A HA 0.119 4.440 4.320 0.002 0.000 0.239 1012 A C 0.216 177.796 177.584 -0.007 0.000 1.068 1012 A CA -0.033 51.994 52.037 -0.017 0.000 0.766 1012 A CB -0.084 18.899 19.000 -0.028 0.000 1.003 1012 A HN 0.422 nan 8.150 nan 0.000 0.497 1013 E N 2.818 123.019 120.200 0.003 0.000 2.383 1013 E HA 0.096 4.448 4.350 0.002 0.000 0.264 1013 E C -1.351 175.267 176.600 0.030 0.000 1.050 1013 E CA -1.511 54.900 56.400 0.017 0.000 0.896 1013 E CB 0.346 30.056 29.700 0.017 0.000 0.982 1013 E HN 0.447 nan 8.360 nan 0.000 0.424 1014 P HA -0.373 nan 4.420 nan 0.000 0.225 1014 P C 0.958 178.315 177.300 0.094 0.000 1.154 1014 P CA 2.324 65.486 63.100 0.104 0.000 0.933 1014 P CB -0.004 31.756 31.700 0.100 0.000 0.790 1015 A N -0.365 122.491 122.820 0.061 0.000 1.859 1015 A HA -0.318 4.004 4.320 0.002 0.000 0.218 1015 A C 2.339 179.945 177.584 0.037 0.000 1.209 1015 A CA 2.400 54.465 52.037 0.048 0.000 0.639 1015 A CB -1.569 17.449 19.000 0.030 0.000 0.835 1015 A HN 0.255 nan 8.150 nan 0.000 0.450 1016 Q N -1.511 118.301 119.800 0.020 0.000 2.167 1016 Q HA -0.139 4.203 4.340 0.002 0.000 0.202 1016 Q C 2.365 178.359 176.000 -0.010 0.000 0.970 1016 Q CA 1.227 57.035 55.803 0.008 0.000 0.855 1016 Q CB -0.149 28.591 28.738 0.003 0.000 0.911 1016 Q HN 0.653 nan 8.270 nan 0.000 0.438 1017 R N 1.036 121.515 120.500 -0.035 0.000 2.120 1017 R HA -0.118 4.224 4.340 0.002 0.000 0.234 1017 R C 2.076 178.295 176.300 -0.134 0.000 1.123 1017 R CA 1.074 57.095 56.100 -0.132 0.000 0.975 1017 R CB 0.115 30.287 30.300 -0.212 0.000 0.866 1017 R HN 0.037 nan 8.270 nan 0.000 0.446 1018 K N 0.157 120.568 120.400 0.018 0.000 2.097 1018 K HA -0.113 4.208 4.320 0.002 0.000 0.205 1018 K C 1.953 178.615 176.600 0.103 0.000 1.050 1018 K CA 1.156 57.521 56.287 0.130 0.000 0.938 1018 K CB -0.013 32.590 32.500 0.172 0.000 0.718 1018 K HN 0.079 nan 8.250 nan 0.000 0.442 1019 I N 1.234 121.839 120.570 0.057 0.000 2.179 1019 I HA -0.308 3.863 4.170 0.002 0.000 0.242 1019 I C 2.089 178.259 176.117 0.089 0.000 1.088 1019 I CA 1.280 62.617 61.300 0.061 0.000 1.357 1019 I CB -0.166 37.854 38.000 0.034 0.000 1.051 1019 I HN 0.131 nan 8.210 nan 0.000 0.409 1020 I N -0.242 120.355 120.570 0.044 0.000 2.099 1020 I HA -0.340 3.832 4.170 0.002 0.000 0.239 1020 I C 2.438 178.591 176.117 0.061 0.000 1.066 1020 I CA 1.455 62.776 61.300 0.036 0.000 1.324 1020 I CB -0.481 37.511 38.000 -0.012 0.000 1.037 1020 I HN 0.193 nan 8.210 nan 0.000 0.401 1021 M N -0.488 119.135 119.600 0.039 0.000 2.435 1021 M HA -0.250 4.232 4.480 0.002 0.000 0.262 1021 M C 2.128 178.529 176.300 0.168 0.000 1.065 1021 M CA 1.794 57.146 55.300 0.087 0.000 1.076 1021 M CB -1.407 31.238 32.600 0.076 0.000 1.403 1021 M HN 0.369 nan 8.290 nan 0.000 0.454 1022 H N 0.613 119.737 119.070 0.090 0.000 2.482 1022 H HA 0.066 4.624 4.556 0.002 0.000 0.286 1022 H C 1.961 177.316 175.328 0.046 0.000 1.017 1022 H CA 1.079 57.169 56.048 0.070 0.000 1.322 1022 H CB 0.455 30.251 29.762 0.056 0.000 1.426 1022 H HN 0.079 nan 8.280 nan 0.000 0.546 1023 K N 0.107 120.597 120.400 0.150 0.000 2.228 1023 K HA -0.026 4.295 4.320 0.002 0.000 0.202 1023 K C 1.675 178.341 176.600 0.109 0.000 1.051 1023 K CA 0.499 56.857 56.287 0.118 0.000 0.960 1023 K CB 0.370 32.946 32.500 0.128 0.000 0.743 1023 K HN 0.367 nan 8.250 nan 0.000 0.458 1024 I N 0.548 121.173 120.570 0.091 0.000 2.277 1024 I HA -0.151 4.020 4.170 0.002 0.000 0.243 1024 I C 2.458 178.600 176.117 0.042 0.000 1.094 1024 I CA 0.719 62.083 61.300 0.107 0.000 1.393 1024 I CB -0.824 37.220 38.000 0.074 0.000 1.078 1024 I HN 0.179 nan 8.210 nan 0.000 0.417 1025 R N 1.371 121.861 120.500 -0.016 0.000 2.134 1025 R HA -0.179 4.162 4.340 0.002 0.000 0.248 1025 R C -0.791 175.426 176.300 -0.139 0.000 1.143 1025 R CA 2.109 58.177 56.100 -0.053 0.000 0.957 1025 R CB -1.352 28.889 30.300 -0.100 0.000 0.867 1025 R HN 0.277 nan 8.270 nan 0.000 0.441 1026 P HA -0.045 nan 4.420 nan 0.000 0.258 1026 P C -0.561 176.410 177.300 -0.548 0.000 1.319 1026 P CA 1.164 64.005 63.100 -0.432 0.000 0.785 1026 P CB -0.039 31.343 31.700 -0.530 0.000 1.252 1027 H N -1.901 117.205 119.070 0.059 0.000 3.182 1027 H HA 0.281 4.839 4.556 0.003 0.000 0.254 1027 H C 1.765 177.134 175.328 0.068 0.000 1.197 1027 H CA -0.468 55.638 56.048 0.097 0.000 1.061 1027 H CB -0.070 29.802 29.762 0.183 0.000 1.722 1027 H HN 0.089 nan 8.280 nan 0.000 0.662 1028 I N 1.405 122.039 120.570 0.107 0.000 2.118 1028 I HA -0.302 3.869 4.170 0.002 0.000 0.241 1028 I C 2.672 178.825 176.117 0.062 0.000 1.070 1028 I CA 2.247 63.590 61.300 0.072 0.000 1.327 1028 I CB -0.352 37.676 38.000 0.047 0.000 1.034 1028 I HN 0.244 nan 8.210 nan 0.000 0.405 1029 T N -1.604 112.986 114.554 0.060 0.000 2.684 1029 T HA -0.205 4.146 4.350 0.002 0.000 0.267 1029 T C 1.632 176.361 174.700 0.049 0.000 1.036 1029 T CA 1.938 64.064 62.100 0.044 0.000 1.148 1029 T CB -1.319 67.574 68.868 0.041 0.000 0.863 1029 T HN 0.495 nan 8.240 nan 0.000 0.436 1030 T N -0.446 114.167 114.554 0.098 0.000 3.219 1030 T HA 0.359 4.711 4.350 0.002 0.000 0.249 1030 T C 1.474 176.228 174.700 0.091 0.000 1.099 1030 T CA -0.296 61.862 62.100 0.096 0.000 0.988 1030 T CB -0.003 68.959 68.868 0.157 0.000 0.999 1030 T HN 0.194 nan 8.240 nan 0.000 0.550 1031 L N 0.584 121.856 121.223 0.082 0.000 2.388 1031 L HA 0.400 4.741 4.340 0.002 0.000 0.209 1031 L C 2.174 179.075 176.870 0.052 0.000 1.061 1031 L CA 0.712 55.600 54.840 0.080 0.000 0.834 1031 L CB -0.328 41.767 42.059 0.060 0.000 1.029 1031 L HN 0.143 nan 8.230 nan 0.000 0.473 1032 R N 0.246 120.743 120.500 -0.006 0.000 2.377 1032 R HA -0.127 4.214 4.340 0.002 0.000 0.207 1032 R C 1.789 178.006 176.300 -0.138 0.000 1.075 1032 R CA 0.421 56.485 56.100 -0.060 0.000 1.035 1032 R CB 0.073 30.345 30.300 -0.046 0.000 0.857 1032 R HN 0.408 nan 8.270 nan 0.000 0.475 1033 K N -0.176 120.103 120.400 -0.202 0.000 2.103 1033 K HA -0.141 4.181 4.320 0.002 0.000 0.207 1033 K C 0.023 176.251 176.600 -0.620 0.000 1.048 1033 K CA 1.243 57.255 56.287 -0.459 0.000 0.930 1033 K CB -0.032 32.027 32.500 -0.734 0.000 0.716 1033 K HN 0.126 nan 8.250 nan 0.000 0.444 1034 Y N 0.399 120.500 120.300 -0.332 0.000 2.342 1034 Y HA 0.040 4.592 4.550 0.002 0.000 0.334 1034 Y C 1.713 177.287 175.900 -0.544 0.000 1.067 1034 Y CA -0.719 57.036 58.100 -0.576 0.000 1.128 1034 Y CB 1.377 39.311 38.460 -0.876 0.000 1.200 1034 Y HN 0.022 nan 8.280 nan 0.000 0.464 1035 T N -1.137 113.175 114.554 -0.403 0.000 2.777 1035 T HA -0.257 4.094 4.350 0.002 0.000 0.266 1035 T C 1.373 175.843 174.700 -0.383 0.000 1.040 1035 T CA 1.647 63.577 62.100 -0.283 0.000 1.141 1035 T CB -0.733 68.051 68.868 -0.140 0.000 0.868 1035 T HN 0.767 nan 8.240 nan 0.000 0.444 1036 Y N 1.507 121.652 120.300 -0.258 0.000 2.680 1036 Y HA 0.431 4.982 4.550 0.002 0.000 0.303 1036 Y C 2.227 177.868 175.900 -0.432 0.000 1.166 1036 Y CA -0.369 57.434 58.100 -0.495 0.000 1.344 1036 Y CB -1.042 37.207 38.460 -0.352 0.000 1.002 1036 Y HN 0.182 nan 8.280 nan 0.000 0.537 1037 G N 1.686 110.320 108.800 -0.276 0.000 2.511 1037 G HA2 -0.192 3.770 3.960 0.002 0.000 0.217 1037 G HA3 -0.192 3.770 3.960 0.002 0.000 0.217 1037 G C 1.643 176.450 174.900 -0.154 0.000 1.133 1037 G CA 0.523 45.532 45.100 -0.151 0.000 0.792 1037 G HN 0.584 nan 8.290 nan 0.000 0.539 1038 K N 0.246 120.498 120.400 -0.246 0.000 2.148 1038 K HA -0.127 4.195 4.320 0.002 0.000 0.204 1038 K C 1.992 178.572 176.600 -0.033 0.000 1.050 1038 K CA 1.366 57.569 56.287 -0.139 0.000 0.942 1038 K CB -0.447 31.988 32.500 -0.110 0.000 0.724 1038 K HN 0.307 nan 8.250 nan 0.000 0.446 1039 H N 1.442 120.532 119.070 0.033 0.000 2.395 1039 H HA 0.017 4.575 4.556 0.002 0.000 0.299 1039 H C 2.292 177.627 175.328 0.012 0.000 1.070 1039 H CA 1.143 57.212 56.048 0.035 0.000 1.356 1039 H CB -0.247 29.554 29.762 0.065 0.000 1.401 1039 H HN 0.182 nan 8.280 nan 0.000 0.524 1040 I N 0.911 121.516 120.570 0.058 0.000 2.252 1040 I HA -0.190 3.981 4.170 0.002 0.000 0.245 1040 I C 2.471 178.587 176.117 -0.000 0.000 1.102 1040 I CA 0.878 62.188 61.300 0.017 0.000 1.385 1040 I CB -0.786 37.207 38.000 -0.011 0.000 1.064 1040 I HN 0.154 nan 8.210 nan 0.000 0.414 1041 L N 0.850 122.070 121.223 -0.006 0.000 2.141 1041 L HA -0.102 4.239 4.340 0.002 0.000 0.209 1041 L C 2.875 179.740 176.870 -0.009 0.000 1.094 1041 L CA 1.059 55.893 54.840 -0.011 0.000 0.763 1041 L CB -0.713 41.340 42.059 -0.011 0.000 0.908 1041 L HN 0.160 nan 8.230 nan 0.000 0.437 1042 A N 0.470 123.301 122.820 0.018 0.000 1.933 1042 A HA -0.207 4.114 4.320 0.002 0.000 0.218 1042 A C 2.307 179.895 177.584 0.007 0.000 1.175 1042 A CA 1.647 53.699 52.037 0.025 0.000 0.628 1042 A CB -0.295 18.743 19.000 0.063 0.000 0.814 1042 A HN 0.366 nan 8.150 nan 0.000 0.444 1043 K N -0.818 119.584 120.400 0.003 0.000 2.296 1043 K HA 0.132 4.453 4.320 0.002 0.000 0.200 1043 K C 1.872 178.434 176.600 -0.064 0.000 1.048 1043 K CA 0.832 57.109 56.287 -0.017 0.000 0.966 1043 K CB -0.195 32.294 32.500 -0.019 0.000 0.754 1043 K HN 0.514 nan 8.250 nan 0.000 0.466 1044 L N 1.447 122.615 121.223 -0.092 0.000 2.044 1044 L HA -0.115 4.226 4.340 0.002 0.000 0.205 1044 L C 1.888 178.571 176.870 -0.312 0.000 1.075 1044 L CA 1.554 56.280 54.840 -0.190 0.000 0.747 1044 L CB 0.068 42.059 42.059 -0.114 0.000 0.903 1044 L HN 0.096 nan 8.230 nan 0.000 0.435 1045 E N -0.408 119.695 120.200 -0.161 0.000 2.285 1045 E HA -0.204 4.147 4.350 0.002 0.000 0.194 1045 E C 1.452 177.999 176.600 -0.089 0.000 0.997 1045 E CA 0.491 56.816 56.400 -0.125 0.000 0.845 1045 E CB 0.118 29.798 29.700 -0.034 0.000 0.782 1045 E HN 0.321 nan 8.360 nan 0.000 0.491 1046 K N -0.267 120.102 120.400 -0.052 0.000 2.546 1046 K HA -0.055 4.266 4.320 0.002 0.000 0.198 1046 K C 0.607 177.231 176.600 0.040 0.000 1.028 1046 K CA 0.144 56.429 56.287 -0.002 0.000 1.150 1046 K CB 0.256 32.767 32.500 0.018 0.000 0.876 1046 K HN 0.113 nan 8.250 nan 0.000 0.508 1047 Y N -0.644 119.528 120.300 -0.213 0.000 2.589 1047 Y HA 0.123 4.675 4.550 0.002 0.000 0.271 1047 Y C -0.706 175.157 175.900 -0.062 0.000 1.107 1047 Y CA -0.342 57.647 58.100 -0.185 0.000 1.273 1047 Y CB 0.727 39.031 38.460 -0.260 0.000 1.266 1047 Y HN -0.116 nan 8.280 nan 0.000 0.504 1048 Y N 1.577 121.888 120.300 0.019 0.000 2.335 1048 Y HA 0.474 5.025 4.550 0.002 0.000 0.339 1048 Y C 0.309 176.192 175.900 -0.028 0.000 0.987 1048 Y CA -2.161 55.907 58.100 -0.052 0.000 1.140 1048 Y CB -0.041 38.422 38.460 0.004 0.000 1.173 1048 Y HN 0.075 nan 8.280 nan 0.000 0.486 1049 L N 0.000 121.269 121.223 0.077 0.000 2.949 1049 L HA 0.000 4.341 4.340 0.002 0.000 0.249 1049 L CA 0.000 54.863 54.840 0.039 0.000 0.813 1049 L CB 0.000 42.088 42.059 0.049 0.000 0.961 1049 L HN 0.000 nan 8.230 nan 0.000 0.502