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 2gfo_1_A DATA FIRST_RESID 762 DATA SEQUENCE IRNLNPVFGG SGPALTGLRN LGNTCYXNSI LQCLCNAPHL ADYFNRNCYQ DATA SEQUENCE DDINRSNLLG HKGEVAEEFG IIXKALWTGQ YRYISPKDFK ITIGKINDQF DATA SEQUENCE AGYSQQDSQE LLLFLXDGLH EDLNKADXXX XXXXXXNDHL DDFKAAEHAW DATA SEQUENCE QKHKQLNESI IVALFQGQFK STVQCLTCHK KSRTFEAFXY LSLPLASTSK DATA SEQUENCE CTLQDCLRLF SKEEKLTDNN RFYCSHCRAR RDSLKKIEIW KLPPVLLVHL DATA SEQUENCE KRFSYDGRWK QKLQTSVDFP LENLDLSQYV IGPKNNLKKY NLFSVSNHYG DATA SEQUENCE GLDGGHYTAY CKNAARQRWF KFDDHEVSDI SVSSVKSSAA YILFYTSL 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 762 I HA 0.000 nan 4.170 nan 0.000 0.288 762 I C 0.000 176.088 176.117 -0.048 0.000 1.063 762 I CA 0.000 61.290 61.300 -0.017 0.000 1.566 762 I CB 0.000 38.041 38.000 0.069 0.000 1.214 763 R N 1.888 122.389 120.500 0.002 0.000 2.105 763 R HA -0.065 4.310 4.340 0.059 0.000 0.239 763 R C 1.622 177.911 176.300 -0.018 0.000 1.135 763 R CA 2.127 58.230 56.100 0.004 0.000 0.967 763 R CB -0.124 30.191 30.300 0.025 0.000 0.861 763 R HN 0.401 nan 8.270 nan 0.000 0.442 764 N N 0.152 118.842 118.700 -0.016 0.000 2.494 764 N HA -0.093 4.683 4.740 0.059 0.000 0.182 764 N C 1.283 176.770 175.510 -0.037 0.000 1.076 764 N CA 0.724 53.767 53.050 -0.013 0.000 0.908 764 N CB 0.154 38.645 38.487 0.007 0.000 0.967 764 N HN 0.303 nan 8.380 nan 0.000 0.449 765 L N 0.425 121.596 121.223 -0.087 0.000 2.554 765 L HA 0.050 4.426 4.340 0.059 0.000 0.226 765 L C -0.103 176.677 176.870 -0.150 0.000 1.137 765 L CA 0.023 54.780 54.840 -0.137 0.000 0.863 765 L CB -0.417 41.495 42.059 -0.244 0.000 0.985 765 L HN 0.029 nan 8.230 nan 0.000 0.451 766 N N -0.746 117.882 118.700 -0.119 0.000 2.714 766 N HA -0.131 4.644 4.740 0.059 0.000 0.252 766 N C -2.316 173.096 175.510 -0.163 0.000 1.014 766 N CA 0.354 53.349 53.050 -0.092 0.000 0.735 766 N CB -0.981 37.486 38.487 -0.033 0.000 0.924 766 N HN 0.286 nan 8.380 nan 0.000 0.540 767 P HA 0.154 nan 4.420 nan 0.000 0.274 767 P C -0.269 176.797 177.300 -0.391 0.000 1.237 767 P CA -0.220 62.551 63.100 -0.550 0.000 0.793 767 P CB 1.032 32.032 31.700 -1.166 0.000 0.977 768 V N 3.048 122.676 119.914 -0.477 0.000 2.417 768 V HA 0.272 4.427 4.120 0.059 0.000 0.291 768 V C 0.436 176.378 176.094 -0.252 0.000 1.024 768 V CA -0.401 61.678 62.300 -0.368 0.000 0.861 768 V CB 0.377 31.793 31.823 -0.678 0.000 0.985 768 V HN 0.383 nan 8.190 nan 0.000 0.436 769 F N 2.013 121.939 119.950 -0.040 0.000 2.390 769 F HA 0.589 5.153 4.527 0.062 0.000 0.307 769 F C 1.376 177.159 175.800 -0.029 0.000 1.227 769 F CA 1.008 59.036 58.000 0.047 0.000 1.179 769 F CB 0.713 39.741 39.000 0.047 0.000 1.280 769 F HN 0.696 nan 8.300 nan 0.000 0.548 770 G N 0.774 109.688 108.800 0.191 0.000 2.392 770 G HA2 -0.008 3.987 3.960 0.059 0.000 0.215 770 G HA3 -0.008 3.987 3.960 0.059 0.000 0.215 770 G C 0.084 174.995 174.900 0.018 0.000 1.097 770 G CA -0.488 44.659 45.100 0.077 0.000 0.840 770 G HN 1.137 nan 8.290 nan 0.000 0.492 771 G N -0.509 108.282 108.800 -0.015 0.000 2.636 771 G HA2 0.489 4.484 3.960 0.059 0.000 0.246 771 G HA3 0.489 4.484 3.960 0.059 0.000 0.246 771 G C 1.095 175.963 174.900 -0.054 0.000 1.216 771 G CA 0.622 45.694 45.100 -0.046 0.000 0.854 771 G HN 0.699 nan 8.290 nan 0.000 0.572 772 S N -0.629 115.026 115.700 -0.075 0.000 2.501 772 S HA 0.395 4.900 4.470 0.059 0.000 0.220 772 S C 0.960 175.492 174.600 -0.114 0.000 0.997 772 S CA 0.740 58.888 58.200 -0.087 0.000 0.919 772 S CB -0.033 63.100 63.200 -0.112 0.000 0.778 772 S HN 1.471 nan 8.310 nan 0.000 0.523 773 G N 1.056 109.772 108.800 -0.141 0.000 2.352 773 G HA2 0.252 4.247 3.960 0.059 0.000 0.302 773 G HA3 0.252 4.247 3.960 0.059 0.000 0.302 773 G C -3.581 171.192 174.900 -0.211 0.000 1.370 773 G CA -1.216 43.794 45.100 -0.151 0.000 0.918 773 G HN -0.143 nan 8.290 nan 0.000 0.610 774 P HA 0.370 nan 4.420 nan 0.000 0.262 774 P C 0.750 177.658 177.300 -0.654 0.000 1.182 774 P CA 1.872 64.772 63.100 -0.334 0.000 0.761 774 P CB 1.111 32.728 31.700 -0.139 0.000 0.795 775 A N 3.237 125.547 122.820 -0.850 0.000 2.826 775 A HA -0.194 4.161 4.320 0.059 0.000 0.274 775 A C 0.451 177.814 177.584 -0.369 0.000 1.443 775 A CA 1.019 52.531 52.037 -0.875 0.000 0.833 775 A CB -2.484 15.672 19.000 -1.407 0.000 1.023 775 A HN 0.532 nan 8.150 nan 0.000 0.600 776 L N 0.187 121.253 121.223 -0.261 0.000 3.141 776 L HA 0.250 4.625 4.340 0.059 0.000 0.263 776 L C 0.197 177.061 176.870 -0.011 0.000 1.312 776 L CA 0.036 54.786 54.840 -0.149 0.000 1.012 776 L CB 0.661 42.490 42.059 -0.384 0.000 1.408 776 L HN 0.336 nan 8.230 nan 0.000 0.559 777 T N -0.056 114.557 114.554 0.097 0.000 2.807 777 T HA 0.538 4.923 4.350 0.059 0.000 0.279 777 T C 0.542 175.371 174.700 0.215 0.000 0.993 777 T CA -0.439 61.724 62.100 0.104 0.000 0.970 777 T CB 2.003 70.890 68.868 0.032 0.000 0.950 777 T HN 0.338 nan 8.240 nan 0.000 0.441 778 G N 1.808 110.757 108.800 0.248 0.000 2.562 778 G HA2 0.651 4.647 3.960 0.059 0.000 0.275 778 G HA3 0.651 4.647 3.960 0.059 0.000 0.275 778 G C -0.977 174.046 174.900 0.205 0.000 1.196 778 G CA -0.619 44.637 45.100 0.260 0.000 0.908 778 G HN 0.647 nan 8.290 nan 0.000 0.524 779 L N 0.464 121.773 121.223 0.143 0.000 2.356 779 L HA 0.433 4.809 4.340 0.059 0.000 0.277 779 L C 0.594 177.516 176.870 0.087 0.000 0.996 779 L CA -0.740 54.148 54.840 0.081 0.000 0.822 779 L CB 2.079 44.140 42.059 0.004 0.000 1.256 779 L HN 0.452 nan 8.230 nan 0.000 0.413 780 R N 1.673 122.214 120.500 0.069 0.000 2.643 780 R HA 0.094 4.469 4.340 0.059 0.000 0.270 780 R C 0.011 176.340 176.300 0.049 0.000 1.061 780 R CA -0.467 55.650 56.100 0.028 0.000 1.107 780 R CB 0.443 30.738 30.300 -0.008 0.000 0.999 780 R HN 0.506 nan 8.270 nan 0.000 0.460 781 N N 2.488 121.233 118.700 0.075 0.000 2.513 781 N HA -0.004 4.771 4.740 0.059 0.000 0.268 781 N C 0.042 175.597 175.510 0.075 0.000 1.180 781 N CA 0.228 53.331 53.050 0.089 0.000 0.948 781 N CB 0.772 39.338 38.487 0.131 0.000 1.083 781 N HN 0.448 nan 8.380 nan 0.000 0.455 782 L N 1.973 123.247 121.223 0.085 0.000 2.965 782 L HA 0.351 4.726 4.340 0.059 0.000 0.254 782 L C 0.723 177.710 176.870 0.195 0.000 1.220 782 L CA -0.341 54.566 54.840 0.111 0.000 1.023 782 L CB 0.122 42.227 42.059 0.078 0.000 1.355 782 L HN 0.759 nan 8.230 nan 0.000 0.545 783 G N 0.450 109.368 108.800 0.195 0.000 2.607 783 G HA2 -0.180 3.815 3.960 0.059 0.000 0.613 783 G HA3 -0.180 3.815 3.960 0.059 0.000 0.613 783 G C 0.061 175.115 174.900 0.258 0.000 1.099 783 G CA -0.749 44.516 45.100 0.275 0.000 1.280 783 G HN 0.263 nan 8.290 nan 0.000 0.573 784 N N -0.721 118.117 118.700 0.229 0.000 2.708 784 N HA -0.221 4.554 4.740 0.059 0.000 0.249 784 N C 1.258 176.963 175.510 0.325 0.000 1.097 784 N CA 2.082 55.294 53.050 0.270 0.000 0.710 784 N CB -1.164 37.478 38.487 0.259 0.000 1.032 784 N HN 1.580 nan 8.380 nan 0.000 0.551 785 T N -3.807 110.868 114.554 0.202 0.000 3.251 785 T HA 0.208 4.594 4.350 0.059 0.000 0.259 785 T C 1.901 176.540 174.700 -0.101 0.000 0.998 785 T CA 0.158 62.264 62.100 0.009 0.000 0.905 785 T CB -0.991 67.828 68.868 -0.083 0.000 1.067 785 T HN 0.438 nan 8.240 nan 0.000 0.569 786 C N 0.315 119.691 119.300 0.126 0.000 2.432 786 C HA 0.166 4.661 4.460 0.059 0.000 0.280 786 C C 1.603 176.582 174.990 -0.018 0.000 1.353 786 C CA -1.066 58.010 59.018 0.096 0.000 1.766 786 C CB -2.181 25.659 27.740 0.166 0.000 1.924 786 C HN 0.725 nan 8.230 nan 0.000 0.509 790 S N 1.343 116.978 115.700 -0.107 0.000 2.383 790 S HA 0.029 4.534 4.470 0.059 0.000 0.227 790 S C 1.836 176.370 174.600 -0.110 0.000 1.026 790 S CA 0.717 58.883 58.200 -0.058 0.000 0.981 790 S CB -0.114 63.105 63.200 0.031 0.000 0.818 790 S HN 0.129 nan 8.310 nan 0.000 0.472 791 I N 2.166 122.670 120.570 -0.111 0.000 2.252 791 I HA -0.019 4.186 4.170 0.059 0.000 0.245 791 I C 2.458 178.507 176.117 -0.113 0.000 1.102 791 I CA 0.848 62.108 61.300 -0.068 0.000 1.385 791 I CB -1.388 36.601 38.000 -0.018 0.000 1.064 791 I HN 0.303 nan 8.210 nan 0.000 0.414 792 L N 0.059 121.196 121.223 -0.144 0.000 2.012 792 L HA -0.259 4.116 4.340 0.059 0.000 0.210 792 L C 2.759 179.499 176.870 -0.216 0.000 1.073 792 L CA 1.373 56.108 54.840 -0.175 0.000 0.748 792 L CB -0.688 41.194 42.059 -0.296 0.000 0.891 792 L HN 0.294 nan 8.230 nan 0.000 0.431 793 Q N -0.649 118.990 119.800 -0.269 0.000 2.084 793 Q HA -0.208 4.167 4.340 0.059 0.000 0.202 793 Q C 2.475 178.254 176.000 -0.368 0.000 0.978 793 Q CA 1.875 57.438 55.803 -0.400 0.000 0.844 793 Q CB -0.813 27.623 28.738 -0.503 0.000 0.898 793 Q HN 0.596 nan 8.270 nan 0.000 0.426 794 C N 0.481 119.543 119.300 -0.398 0.000 2.429 794 C HA -0.106 4.389 4.460 0.059 0.000 0.277 794 C C 2.856 177.641 174.990 -0.342 0.000 1.262 794 C CA 0.511 59.142 59.018 -0.645 0.000 1.733 794 C CB -1.177 25.641 27.740 -1.536 0.000 2.010 794 C HN 0.419 nan 8.230 nan 0.000 0.483 795 L N -0.318 120.815 121.223 -0.151 0.000 2.179 795 L HA -0.098 4.277 4.340 0.059 0.000 0.208 795 L C 2.413 179.408 176.870 0.208 0.000 1.096 795 L CA 1.002 55.937 54.840 0.160 0.000 0.779 795 L CB -0.570 41.634 42.059 0.242 0.000 0.922 795 L HN 0.397 nan 8.230 nan 0.000 0.443 796 C N -0.026 119.315 119.300 0.069 0.000 2.449 796 C HA -0.052 4.444 4.460 0.059 0.000 0.283 796 C C 2.075 177.234 174.990 0.282 0.000 1.453 796 C CA 0.357 59.446 59.018 0.118 0.000 1.779 796 C CB -1.275 26.433 27.740 -0.053 0.000 1.779 796 C HN 0.502 nan 8.230 nan 0.000 0.546 797 N N 1.069 119.863 118.700 0.156 0.000 2.270 797 N HA 0.124 4.899 4.740 0.059 0.000 0.198 797 N C 0.358 175.879 175.510 0.017 0.000 1.117 797 N CA 0.053 53.214 53.050 0.185 0.000 0.845 797 N CB 0.228 38.791 38.487 0.127 0.000 0.980 797 N HN 0.428 nan 8.380 nan 0.000 0.486 798 A N 2.052 124.877 122.820 0.008 0.000 2.410 798 A HA 0.288 4.643 4.320 0.059 0.000 0.292 798 A C -1.341 176.126 177.584 -0.195 0.000 1.232 798 A CA -1.098 50.726 52.037 -0.355 0.000 0.893 798 A CB 0.505 19.636 19.000 0.217 0.000 1.131 798 A HN -0.033 nan 8.150 nan 0.000 0.530 799 P HA -0.202 nan 4.420 nan 0.000 0.215 799 P C 1.123 178.252 177.300 -0.285 0.000 1.157 799 P CA 1.548 64.483 63.100 -0.274 0.000 0.874 799 P CB 0.047 31.547 31.700 -0.332 0.000 0.790 800 H N -1.800 117.216 119.070 -0.090 0.000 2.436 800 H HA 0.026 4.617 4.556 0.058 0.000 0.294 800 H C 1.914 177.278 175.328 0.060 0.000 1.048 800 H CA 0.742 56.769 56.048 -0.035 0.000 1.353 800 H CB -0.594 29.135 29.762 -0.054 0.000 1.414 800 H HN 0.042 nan 8.280 nan 0.000 0.536 801 L N 1.029 122.399 121.223 0.243 0.000 2.056 801 L HA -0.038 4.337 4.340 0.059 0.000 0.207 801 L C 2.561 179.681 176.870 0.417 0.000 1.078 801 L CA 1.598 56.679 54.840 0.403 0.000 0.749 801 L CB -0.737 41.635 42.059 0.522 0.000 0.901 801 L HN 0.131 nan 8.230 nan 0.000 0.433 802 A N -0.782 122.127 122.820 0.148 0.000 1.877 802 A HA -0.296 4.059 4.320 0.059 0.000 0.216 802 A C 2.101 179.557 177.584 -0.213 0.000 1.186 802 A CA 1.961 53.927 52.037 -0.117 0.000 0.620 802 A CB -1.050 17.674 19.000 -0.460 0.000 0.822 802 A HN 0.553 nan 8.150 nan 0.000 0.443 803 D N -1.991 118.284 120.400 -0.209 0.000 2.123 803 D HA -0.229 4.446 4.640 0.059 0.000 0.196 803 D C 1.748 178.060 176.300 0.019 0.000 0.992 803 D CA 1.711 55.615 54.000 -0.160 0.000 0.833 803 D CB -0.297 40.422 40.800 -0.135 0.000 0.954 803 D HN 0.527 nan 8.370 nan 0.000 0.455 804 Y N -0.458 119.834 120.300 -0.013 0.000 2.181 804 Y HA -0.171 4.414 4.550 0.059 0.000 0.288 804 Y C 1.764 177.618 175.900 -0.076 0.000 1.146 804 Y CA 1.651 59.719 58.100 -0.054 0.000 1.164 804 Y CB -0.467 37.945 38.460 -0.080 0.000 0.982 804 Y HN -0.010 nan 8.280 nan 0.000 0.515 805 F N 0.241 120.311 119.950 0.200 0.000 2.163 805 F HA -0.113 4.448 4.527 0.056 0.000 0.297 805 F C 2.204 178.061 175.800 0.096 0.000 1.094 805 F CA 1.885 59.974 58.000 0.149 0.000 1.290 805 F CB -0.856 38.176 39.000 0.053 0.000 1.017 805 F HN 0.048 nan 8.300 nan 0.000 0.483 806 N N -0.250 118.516 118.700 0.109 0.000 2.166 806 N HA -0.131 4.644 4.740 0.059 0.000 0.186 806 N C 1.339 176.846 175.510 -0.004 0.000 1.019 806 N CA 0.712 53.766 53.050 0.007 0.000 0.856 806 N CB -0.098 38.290 38.487 -0.165 0.000 0.993 806 N HN 0.130 nan 8.380 nan 0.000 0.426 807 R N 0.562 121.035 120.500 -0.045 0.000 2.335 807 R HA 0.163 4.538 4.340 0.059 0.000 0.223 807 R C -0.287 175.943 176.300 -0.118 0.000 0.940 807 R CA 0.028 56.084 56.100 -0.074 0.000 1.086 807 R CB -0.040 30.212 30.300 -0.081 0.000 1.073 807 R HN 0.262 nan 8.270 nan 0.000 0.504 808 N N -1.925 116.716 118.700 -0.099 0.000 2.741 808 N HA -0.211 4.564 4.740 0.059 0.000 0.250 808 N C 0.162 175.375 175.510 -0.496 0.000 1.115 808 N CA 0.613 53.499 53.050 -0.272 0.000 0.724 808 N CB -1.694 36.650 38.487 -0.238 0.000 1.090 808 N HN 0.307 nan 8.380 nan 0.000 0.558 809 C N -0.733 118.245 119.300 -0.536 0.000 2.481 809 C HA -0.029 4.466 4.460 0.059 0.000 0.275 809 C C 2.321 176.869 174.990 -0.735 0.000 1.419 809 C CA 0.548 59.200 59.018 -0.611 0.000 1.773 809 C CB -1.651 25.717 27.740 -0.620 0.000 1.862 809 C HN 0.702 nan 8.230 nan 0.000 0.530 810 Y N 2.189 121.946 120.300 -0.905 0.000 2.352 810 Y HA -0.131 4.447 4.550 0.046 0.000 0.292 810 Y C 2.351 178.150 175.900 -0.169 0.000 1.136 810 Y CA 0.971 58.753 58.100 -0.530 0.000 1.227 810 Y CB -1.179 37.015 38.460 -0.442 0.000 0.991 810 Y HN 0.308 nan 8.280 nan 0.000 0.545 811 Q N 0.983 120.397 119.800 -0.642 0.000 2.096 811 Q HA -0.192 4.183 4.340 0.059 0.000 0.204 811 Q C 1.154 177.063 176.000 -0.153 0.000 0.982 811 Q CA 1.700 57.288 55.803 -0.359 0.000 0.850 811 Q CB -0.521 27.963 28.738 -0.423 0.000 0.901 811 Q HN 0.570 nan 8.270 nan 0.000 0.422 812 D N 1.059 121.361 120.400 -0.163 0.000 2.264 812 D HA -0.091 4.584 4.640 0.059 0.000 0.208 812 D C 0.897 177.180 176.300 -0.028 0.000 0.966 812 D CA 0.876 54.825 54.000 -0.085 0.000 0.864 812 D CB -0.033 40.715 40.800 -0.087 0.000 0.933 812 D HN 0.246 nan 8.370 nan 0.000 0.499 813 D N -0.168 120.235 120.400 0.004 0.000 2.360 813 D HA 0.093 4.768 4.640 0.059 0.000 0.210 813 D C 0.766 177.108 176.300 0.070 0.000 1.047 813 D CA -0.162 53.876 54.000 0.064 0.000 0.854 813 D CB 0.761 41.655 40.800 0.157 0.000 0.936 813 D HN 0.235 nan 8.370 nan 0.000 0.514 814 I N 1.876 122.491 120.570 0.075 0.000 2.668 814 I HA -0.084 4.121 4.170 0.059 0.000 0.285 814 I C 0.807 176.945 176.117 0.036 0.000 1.168 814 I CA 0.216 61.566 61.300 0.084 0.000 1.424 814 I CB 0.279 38.350 38.000 0.120 0.000 1.377 814 I HN -0.232 nan 8.210 nan 0.000 0.560 815 N N 7.143 125.853 118.700 0.017 0.000 2.699 815 N HA 0.198 4.973 4.740 0.059 0.000 0.232 815 N C 0.770 176.272 175.510 -0.014 0.000 1.027 815 N CA -0.213 52.830 53.050 -0.013 0.000 0.920 815 N CB 0.727 39.187 38.487 -0.045 0.000 1.148 815 N HN 0.514 nan 8.380 nan 0.000 0.509 816 R N 0.276 120.775 120.500 -0.002 0.000 2.148 816 R HA -0.030 4.345 4.340 0.059 0.000 0.223 816 R C 1.701 177.994 176.300 -0.012 0.000 1.088 816 R CA 1.206 57.308 56.100 0.003 0.000 0.985 816 R CB 0.249 30.557 30.300 0.014 0.000 0.880 816 R HN 0.504 nan 8.270 nan 0.000 0.451 817 S N -0.031 115.656 115.700 -0.021 0.000 2.558 817 S HA -0.007 4.499 4.470 0.059 0.000 0.217 817 S C 0.673 175.249 174.600 -0.041 0.000 0.975 817 S CA -0.359 57.826 58.200 -0.025 0.000 0.912 817 S CB -0.112 63.075 63.200 -0.022 0.000 0.776 817 S HN 0.091 nan 8.310 nan 0.000 0.526 818 N N 2.173 120.839 118.700 -0.057 0.000 2.416 818 N HA 0.124 4.900 4.740 0.059 0.000 0.271 818 N C 0.623 176.077 175.510 -0.093 0.000 1.245 818 N CA -0.127 52.874 53.050 -0.082 0.000 0.940 818 N CB -0.001 38.419 38.487 -0.112 0.000 1.175 818 N HN 0.349 nan 8.380 nan 0.000 0.483 819 L N 2.893 124.071 121.223 -0.075 0.000 2.353 819 L HA -0.120 4.256 4.340 0.059 0.000 0.220 819 L C 1.420 178.233 176.870 -0.094 0.000 1.133 819 L CA 0.464 55.264 54.840 -0.067 0.000 0.798 819 L CB -0.140 41.894 42.059 -0.043 0.000 0.922 819 L HN 0.479 nan 8.230 nan 0.000 0.445 820 L N -0.669 120.481 121.223 -0.121 0.000 2.558 820 L HA 0.196 4.571 4.340 0.059 0.000 0.225 820 L C 1.380 178.057 176.870 -0.321 0.000 1.128 820 L CA 0.352 55.099 54.840 -0.155 0.000 0.868 820 L CB -0.849 41.146 42.059 -0.107 0.000 1.006 820 L HN 0.085 nan 8.230 nan 0.000 0.454 821 G N -2.271 106.335 108.800 -0.324 0.000 2.537 821 G HA2 0.279 4.274 3.960 0.059 0.000 0.297 821 G HA3 0.279 4.274 3.960 0.059 0.000 0.297 821 G C -0.556 174.005 174.900 -0.565 0.000 1.310 821 G CA -0.346 44.491 45.100 -0.438 0.000 1.027 821 G HN 0.442 nan 8.290 nan 0.000 0.505 822 H N -1.174 117.892 119.070 -0.006 0.000 2.492 822 H HA 0.278 4.869 4.556 0.059 0.000 0.264 822 H C 0.118 175.462 175.328 0.027 0.000 1.150 822 H CA -0.456 55.602 56.048 0.017 0.000 0.962 822 H CB 0.398 30.172 29.762 0.019 0.000 1.766 822 H HN 0.584 nan 8.280 nan 0.000 0.589 823 K N 0.104 120.543 120.400 0.066 0.000 3.088 823 K HA -0.263 4.092 4.320 0.059 0.000 0.273 823 K C 1.232 177.884 176.600 0.087 0.000 1.111 823 K CA 0.730 57.053 56.287 0.060 0.000 0.803 823 K CB -1.476 31.060 32.500 0.060 0.000 1.226 823 K HN 0.807 nan 8.250 nan 0.000 0.485 824 G N -0.567 108.297 108.800 0.106 0.000 2.199 824 G HA2 -0.355 3.640 3.960 0.059 0.000 0.254 824 G HA3 -0.355 3.640 3.960 0.059 0.000 0.254 824 G C 0.713 175.713 174.900 0.165 0.000 0.982 824 G CA 0.611 45.796 45.100 0.142 0.000 0.632 824 G HN 0.513 nan 8.290 nan 0.000 0.529 825 E N -0.127 120.162 120.200 0.149 0.000 2.110 825 E HA -0.006 4.379 4.350 0.059 0.000 0.193 825 E C 2.587 179.263 176.600 0.126 0.000 0.988 825 E CA 1.355 57.832 56.400 0.129 0.000 0.804 825 E CB -0.059 29.701 29.700 0.101 0.000 0.745 825 E HN 0.452 nan 8.360 nan 0.000 0.458 826 V N 1.365 121.348 119.914 0.115 0.000 2.270 826 V HA -0.259 3.896 4.120 0.059 0.000 0.245 826 V C 2.359 178.560 176.094 0.179 0.000 1.043 826 V CA 1.817 64.173 62.300 0.093 0.000 1.014 826 V CB -0.759 31.060 31.823 -0.007 0.000 0.645 826 V HN 0.309 nan 8.190 nan 0.000 0.447 827 A N -0.320 122.610 122.820 0.185 0.000 1.892 827 A HA -0.303 4.052 4.320 0.059 0.000 0.218 827 A C 2.167 179.860 177.584 0.181 0.000 1.188 827 A CA 2.261 54.449 52.037 0.251 0.000 0.631 827 A CB -0.574 18.623 19.000 0.329 0.000 0.822 827 A HN 0.633 nan 8.150 nan 0.000 0.447 828 E N -0.636 119.701 120.200 0.229 0.000 2.051 828 E HA -0.174 4.211 4.350 0.059 0.000 0.192 828 E C 2.081 178.791 176.600 0.182 0.000 0.991 828 E CA 1.274 57.827 56.400 0.255 0.000 0.799 828 E CB -0.086 29.765 29.700 0.251 0.000 0.748 828 E HN 0.567 nan 8.360 nan 0.000 0.449 829 E N 0.099 120.419 120.200 0.201 0.000 2.152 829 E HA -0.140 4.246 4.350 0.059 0.000 0.192 829 E C 1.857 178.598 176.600 0.235 0.000 0.983 829 E CA 0.467 57.009 56.400 0.237 0.000 0.818 829 E CB -0.259 29.619 29.700 0.296 0.000 0.758 829 E HN 0.235 nan 8.360 nan 0.000 0.467 830 F N 1.787 121.777 119.950 0.067 0.000 2.171 830 F HA -0.082 4.477 4.527 0.054 0.000 0.300 830 F C 2.196 177.740 175.800 -0.427 0.000 1.090 830 F CA 1.764 59.616 58.000 -0.246 0.000 1.293 830 F CB -0.376 38.428 39.000 -0.325 0.000 1.013 830 F HN 0.022 nan 8.300 nan 0.000 0.486 831 G N 0.525 109.126 108.800 -0.332 0.000 2.408 831 G HA2 -0.216 3.779 3.960 0.059 0.000 0.217 831 G HA3 -0.216 3.779 3.960 0.059 0.000 0.217 831 G C 1.799 176.638 174.900 -0.102 0.000 1.150 831 G CA 1.092 46.029 45.100 -0.272 0.000 0.776 831 G HN 0.462 nan 8.290 nan 0.000 0.542 832 I N 0.869 121.414 120.570 -0.041 0.000 2.179 832 I HA -0.086 4.119 4.170 0.059 0.000 0.242 832 I C 1.412 177.470 176.117 -0.098 0.000 1.088 832 I CA 0.221 61.516 61.300 -0.008 0.000 1.357 832 I CB -0.253 37.767 38.000 0.035 0.000 1.051 832 I HN 0.039 nan 8.210 nan 0.000 0.409 836 A N 1.900 124.781 122.820 0.101 0.000 1.902 836 A HA -0.075 4.280 4.320 0.059 0.000 0.217 836 A C 2.026 179.710 177.584 0.166 0.000 1.181 836 A CA 1.374 53.520 52.037 0.183 0.000 0.623 836 A CB -0.672 18.382 19.000 0.091 0.000 0.818 836 A HN 0.188 nan 8.150 nan 0.000 0.443 837 L N -2.971 118.286 121.223 0.057 0.000 2.083 837 L HA -0.203 4.172 4.340 0.059 0.000 0.209 837 L C 2.476 179.264 176.870 -0.137 0.000 1.083 837 L CA 1.226 56.037 54.840 -0.048 0.000 0.752 837 L CB -0.448 41.527 42.059 -0.140 0.000 0.899 837 L HN 0.595 nan 8.230 nan 0.000 0.433 838 W N -0.679 120.582 121.300 -0.065 0.000 2.770 838 W HA -0.045 4.645 4.660 0.051 0.000 0.256 838 W C 2.698 179.175 176.519 -0.070 0.000 1.291 838 W CA 0.890 58.197 57.345 -0.064 0.000 1.396 838 W CB -0.325 29.102 29.460 -0.054 0.000 1.114 838 W HN -0.036 nan 8.180 nan 0.000 0.637 839 T N -0.882 113.725 114.554 0.089 0.000 2.759 839 T HA -0.066 4.319 4.350 0.059 0.000 0.269 839 T C 1.852 176.485 174.700 -0.111 0.000 1.042 839 T CA 2.073 64.160 62.100 -0.022 0.000 1.140 839 T CB -0.689 68.115 68.868 -0.107 0.000 0.864 839 T HN 0.352 nan 8.240 nan 0.000 0.455 840 G N 0.236 108.935 108.800 -0.169 0.000 2.162 840 G HA2 -0.280 3.716 3.960 0.059 0.000 0.260 840 G HA3 -0.280 3.716 3.960 0.059 0.000 0.260 840 G C 0.683 175.444 174.900 -0.232 0.000 0.976 840 G CA 0.763 45.755 45.100 -0.180 0.000 0.655 840 G HN 0.577 nan 8.290 nan 0.000 0.533 841 Q N -1.449 118.086 119.800 -0.441 0.000 2.354 841 Q HA 0.189 4.564 4.340 0.059 0.000 0.203 841 Q C 0.058 175.771 176.000 -0.478 0.000 0.933 841 Q CA 0.643 56.146 55.803 -0.500 0.000 0.901 841 Q CB 0.382 28.650 28.738 -0.784 0.000 1.007 841 Q HN 0.647 nan 8.270 nan 0.000 0.495 842 Y N -0.770 119.440 120.300 -0.151 0.000 2.387 842 Y HA 0.305 4.894 4.550 0.066 0.000 0.336 842 Y C 0.946 176.747 175.900 -0.166 0.000 1.067 842 Y CA -1.190 56.765 58.100 -0.243 0.000 1.114 842 Y CB 0.884 39.163 38.460 -0.301 0.000 1.208 842 Y HN -0.193 nan 8.280 nan 0.000 0.458 843 R N 1.426 121.904 120.500 -0.037 0.000 2.073 843 R HA 0.002 4.378 4.340 0.059 0.000 0.229 843 R C -0.932 175.427 176.300 0.098 0.000 1.120 843 R CA 1.313 57.394 56.100 -0.032 0.000 0.967 843 R CB 0.245 30.465 30.300 -0.133 0.000 0.862 843 R HN 0.767 nan 8.270 nan 0.000 0.436 844 Y N -1.943 118.389 120.300 0.053 0.000 2.641 844 Y HA 0.448 5.031 4.550 0.055 0.000 0.333 844 Y C -0.988 174.867 175.900 -0.075 0.000 1.174 844 Y CA -2.106 56.010 58.100 0.027 0.000 1.057 844 Y CB 0.857 39.368 38.460 0.086 0.000 1.322 844 Y HN -0.052 nan 8.280 nan 0.000 0.457 845 I N -1.083 119.555 120.570 0.113 0.000 3.174 845 I HA 0.897 5.102 4.170 0.059 0.000 0.313 845 I C -1.095 175.032 176.117 0.017 0.000 1.155 845 I CA -1.210 60.051 61.300 -0.065 0.000 0.977 845 I CB 2.711 40.591 38.000 -0.200 0.000 1.248 845 I HN 0.535 nan 8.210 nan 0.000 0.453 846 S N 2.816 118.500 115.700 -0.027 0.000 2.456 846 S HA 0.476 4.982 4.470 0.059 0.000 0.316 846 S C -2.356 172.233 174.600 -0.018 0.000 1.089 846 S CA -1.016 57.182 58.200 -0.003 0.000 1.101 846 S CB 1.322 64.528 63.200 0.010 0.000 0.995 846 S HN 0.566 nan 8.310 nan 0.000 0.468 847 P HA 0.183 nan 4.420 nan 0.000 0.220 847 P C 0.508 177.861 177.300 0.087 0.000 1.778 847 P CA -0.191 62.917 63.100 0.014 0.000 0.912 847 P CB 0.122 31.803 31.700 -0.033 0.000 1.861 848 K N 1.041 121.474 120.400 0.055 0.000 2.001 848 K HA -0.134 4.221 4.320 0.059 0.000 0.208 848 K C 0.911 177.549 176.600 0.065 0.000 1.048 848 K CA 1.451 57.771 56.287 0.054 0.000 0.932 848 K CB -0.082 32.441 32.500 0.038 0.000 0.715 848 K HN -0.017 nan 8.250 nan 0.000 0.437 849 D N 0.164 120.606 120.400 0.071 0.000 2.144 849 D HA -0.149 4.526 4.640 0.059 0.000 0.199 849 D C 1.595 177.950 176.300 0.091 0.000 0.984 849 D CA 0.738 54.780 54.000 0.069 0.000 0.834 849 D CB -0.257 40.584 40.800 0.069 0.000 0.955 849 D HN 0.185 nan 8.370 nan 0.000 0.465 850 F N 1.754 121.698 119.950 -0.011 0.000 2.095 850 F HA -0.216 4.327 4.527 0.027 0.000 0.298 850 F C 2.188 177.981 175.800 -0.012 0.000 1.104 850 F CA 1.405 59.402 58.000 -0.006 0.000 1.232 850 F CB -0.012 38.974 39.000 -0.023 0.000 0.987 850 F HN -0.231 nan 8.300 nan 0.000 0.475 851 K N 0.950 121.382 120.400 0.054 0.000 2.063 851 K HA -0.145 4.211 4.320 0.059 0.000 0.208 851 K C 1.918 178.447 176.600 -0.117 0.000 1.048 851 K CA 2.080 58.331 56.287 -0.060 0.000 0.928 851 K CB -0.734 31.773 32.500 0.012 0.000 0.713 851 K HN 0.483 nan 8.250 nan 0.000 0.442 852 I N 0.082 120.611 120.570 -0.068 0.000 2.252 852 I HA -0.259 3.946 4.170 0.059 0.000 0.245 852 I C 1.920 177.986 176.117 -0.086 0.000 1.102 852 I CA 1.486 62.751 61.300 -0.059 0.000 1.385 852 I CB -0.448 37.543 38.000 -0.016 0.000 1.064 852 I HN 0.205 nan 8.210 nan 0.000 0.414 853 T N 1.805 116.291 114.554 -0.114 0.000 2.684 853 T HA -0.174 4.211 4.350 0.059 0.000 0.267 853 T C 1.903 176.506 174.700 -0.162 0.000 1.036 853 T CA 1.984 64.012 62.100 -0.119 0.000 1.148 853 T CB -0.391 68.405 68.868 -0.120 0.000 0.863 853 T HN 0.515 nan 8.240 nan 0.000 0.436 854 I N -0.232 120.163 120.570 -0.293 0.000 2.439 854 I HA 0.138 4.344 4.170 0.059 0.000 0.251 854 I C 2.543 178.545 176.117 -0.192 0.000 1.139 854 I CA 1.421 62.569 61.300 -0.254 0.000 1.438 854 I CB -0.787 36.959 38.000 -0.423 0.000 1.085 854 I HN 0.187 nan 8.210 nan 0.000 0.427 855 G N 1.154 109.871 108.800 -0.137 0.000 2.421 855 G HA2 -0.148 3.848 3.960 0.059 0.000 0.217 855 G HA3 -0.148 3.848 3.960 0.059 0.000 0.217 855 G C 1.696 176.544 174.900 -0.087 0.000 1.143 855 G CA 0.446 45.489 45.100 -0.095 0.000 0.784 855 G HN 0.372 nan 8.290 nan 0.000 0.541 856 K N -0.316 120.043 120.400 -0.068 0.000 2.097 856 K HA 0.119 4.474 4.320 0.059 0.000 0.205 856 K C 2.298 178.883 176.600 -0.024 0.000 1.050 856 K CA 0.671 56.936 56.287 -0.037 0.000 0.938 856 K CB -0.121 32.368 32.500 -0.019 0.000 0.718 856 K HN 0.329 nan 8.250 nan 0.000 0.442 857 I N 0.315 120.868 120.570 -0.029 0.000 2.333 857 I HA -0.144 4.061 4.170 0.059 0.000 0.246 857 I C 0.722 176.843 176.117 0.005 0.000 1.106 857 I CA 0.484 61.795 61.300 0.018 0.000 1.411 857 I CB 0.136 38.144 38.000 0.013 0.000 1.082 857 I HN 0.088 nan 8.210 nan 0.000 0.420 858 N N 0.959 119.590 118.700 -0.115 0.000 2.540 858 N HA 0.027 4.802 4.740 0.059 0.000 0.275 858 N C -0.175 175.183 175.510 -0.253 0.000 1.053 858 N CA -0.359 52.577 53.050 -0.189 0.000 0.876 858 N CB 1.036 39.302 38.487 -0.369 0.000 1.284 858 N HN 0.073 nan 8.380 nan 0.000 0.518 859 D N 2.220 122.502 120.400 -0.198 0.000 2.378 859 D HA -0.186 4.489 4.640 0.059 0.000 0.222 859 D C 1.155 177.274 176.300 -0.301 0.000 0.980 859 D CA 0.829 54.712 54.000 -0.195 0.000 0.907 859 D CB 0.036 40.762 40.800 -0.123 0.000 0.899 859 D HN 0.680 nan 8.370 nan 0.000 0.527 860 Q N -0.833 118.666 119.800 -0.501 0.000 2.234 860 Q HA -0.148 4.227 4.340 0.059 0.000 0.206 860 Q C 0.351 175.865 176.000 -0.810 0.000 0.980 860 Q CA 1.045 56.403 55.803 -0.741 0.000 0.869 860 Q CB -0.112 27.967 28.738 -1.098 0.000 0.912 860 Q HN 0.376 nan 8.270 nan 0.000 0.436 861 F N -1.582 118.236 119.950 -0.220 0.000 2.668 861 F HA 0.396 4.958 4.527 0.059 0.000 0.301 861 F C 1.081 176.784 175.800 -0.162 0.000 1.106 861 F CA 0.004 57.904 58.000 -0.166 0.000 1.289 861 F CB 0.374 39.248 39.000 -0.209 0.000 1.006 861 F HN 0.036 nan 8.300 nan 0.000 0.535 862 A N -0.210 122.554 122.820 -0.094 0.000 2.308 862 A HA 0.582 4.937 4.320 0.059 0.000 0.217 862 A C 1.519 179.008 177.584 -0.158 0.000 1.216 862 A CA 0.554 52.525 52.037 -0.110 0.000 0.864 862 A CB -0.677 18.266 19.000 -0.094 0.000 0.902 862 A HN 0.341 nan 8.150 nan 0.000 0.499 863 G N -2.018 106.690 108.800 -0.154 0.000 2.890 863 G HA2 0.460 4.455 3.960 0.059 0.000 0.189 863 G HA3 0.460 4.455 3.960 0.059 0.000 0.189 863 G C -0.094 174.582 174.900 -0.373 0.000 1.342 863 G CA -0.199 44.809 45.100 -0.153 0.000 1.026 863 G HN 0.204 nan 8.290 nan 0.000 0.579 864 Y N -0.114 120.225 120.300 0.064 0.000 2.717 864 Y HA 0.321 4.906 4.550 0.059 0.000 0.250 864 Y C 1.350 177.306 175.900 0.094 0.000 1.149 864 Y CA -0.254 57.899 58.100 0.088 0.000 1.211 864 Y CB 0.612 39.109 38.460 0.061 0.000 1.289 864 Y HN 0.445 nan 8.280 nan 0.000 0.552 865 S N -0.154 115.645 115.700 0.166 0.000 2.646 865 S HA 0.302 4.807 4.470 0.059 0.000 0.276 865 S C -0.065 174.596 174.600 0.101 0.000 1.222 865 S CA -0.955 57.314 58.200 0.116 0.000 1.014 865 S CB 1.232 64.462 63.200 0.050 0.000 0.991 865 S HN 0.088 nan 8.310 nan 0.000 0.533 866 Q N 1.729 121.592 119.800 0.104 0.000 2.349 866 Q HA 0.220 4.595 4.340 0.059 0.000 0.287 866 Q C -0.124 175.824 176.000 -0.086 0.000 1.044 866 Q CA 0.544 56.416 55.803 0.116 0.000 0.918 866 Q CB 0.407 29.228 28.738 0.137 0.000 1.242 866 Q HN 0.669 nan 8.270 nan 0.000 0.405 867 Q N 0.768 120.400 119.800 -0.281 0.000 2.528 867 Q HA 0.257 4.632 4.340 0.059 0.000 0.289 867 Q C -0.958 174.891 176.000 -0.252 0.000 1.091 867 Q CA -0.791 54.730 55.803 -0.469 0.000 0.797 867 Q CB 1.306 29.471 28.738 -0.956 0.000 1.466 867 Q HN 0.506 nan 8.270 nan 0.000 0.436 868 D N 0.802 121.101 120.400 -0.167 0.000 2.338 868 D HA 0.020 4.696 4.640 0.059 0.000 0.255 868 D C 1.038 177.395 176.300 0.094 0.000 1.237 868 D CA 0.211 54.216 54.000 0.008 0.000 0.883 868 D CB 0.956 41.760 40.800 0.007 0.000 1.087 868 D HN 0.556 nan 8.370 nan 0.000 0.485 869 S N 3.359 119.146 115.700 0.144 0.000 2.440 869 S HA -0.249 4.256 4.470 0.059 0.000 0.238 869 S C 1.570 176.221 174.600 0.085 0.000 1.010 869 S CA 0.871 59.105 58.200 0.058 0.000 0.972 869 S CB -0.142 62.939 63.200 -0.198 0.000 0.774 869 S HN 0.617 nan 8.310 nan 0.000 0.501 870 Q N 1.445 121.303 119.800 0.096 0.000 2.119 870 Q HA -0.147 4.228 4.340 0.059 0.000 0.201 870 Q C 1.770 177.737 176.000 -0.056 0.000 0.972 870 Q CA 1.790 57.462 55.803 -0.218 0.000 0.847 870 Q CB -0.306 28.076 28.738 -0.592 0.000 0.903 870 Q HN 0.822 nan 8.270 nan 0.000 0.433 871 E N 0.302 120.556 120.200 0.090 0.000 2.106 871 E HA -0.154 4.232 4.350 0.059 0.000 0.192 871 E C 2.101 178.891 176.600 0.317 0.000 0.984 871 E CA 0.888 57.414 56.400 0.209 0.000 0.806 871 E CB -0.068 29.755 29.700 0.204 0.000 0.750 871 E HN 0.220 nan 8.360 nan 0.000 0.458 872 L N 1.021 122.364 121.223 0.199 0.000 2.056 872 L HA -0.130 4.245 4.340 0.059 0.000 0.207 872 L C 2.187 179.087 176.870 0.050 0.000 1.078 872 L CA 1.133 55.939 54.840 -0.057 0.000 0.749 872 L CB -0.369 41.633 42.059 -0.095 0.000 0.901 872 L HN 0.114 nan 8.230 nan 0.000 0.433 873 L N -0.644 120.598 121.223 0.031 0.000 1.990 873 L HA -0.219 4.156 4.340 0.059 0.000 0.213 873 L C 2.358 179.267 176.870 0.066 0.000 1.072 873 L CA 2.135 56.974 54.840 -0.001 0.000 0.755 873 L CB -1.066 40.909 42.059 -0.140 0.000 0.889 873 L HN 0.405 nan 8.230 nan 0.000 0.432 874 L N -0.939 120.376 121.223 0.154 0.000 2.012 874 L HA -0.239 4.136 4.340 0.059 0.000 0.210 874 L C 2.379 179.359 176.870 0.183 0.000 1.073 874 L CA 2.190 57.182 54.840 0.254 0.000 0.748 874 L CB -1.140 41.106 42.059 0.312 0.000 0.891 874 L HN 0.454 nan 8.230 nan 0.000 0.431 875 F N -0.402 119.611 119.950 0.104 0.000 2.134 875 F HA -0.094 4.463 4.527 0.050 0.000 0.299 875 F C 1.309 177.124 175.800 0.025 0.000 1.097 875 F CA 0.720 58.781 58.000 0.101 0.000 1.264 875 F CB -0.308 38.798 39.000 0.176 0.000 1.001 875 F HN 0.148 nan 8.300 nan 0.000 0.479 879 G N 1.501 110.166 108.800 -0.225 0.000 2.402 879 G HA2 -0.102 3.894 3.960 0.059 0.000 0.216 879 G HA3 -0.102 3.894 3.960 0.059 0.000 0.216 879 G C 1.693 176.562 174.900 -0.052 0.000 1.162 879 G CA 0.697 45.694 45.100 -0.171 0.000 0.777 879 G HN 0.226 nan 8.290 nan 0.000 0.539 880 L N -0.261 120.897 121.223 -0.108 0.000 2.046 880 L HA -0.085 4.290 4.340 0.059 0.000 0.208 880 L C 2.656 179.556 176.870 0.050 0.000 1.077 880 L CA 1.544 56.367 54.840 -0.028 0.000 0.747 880 L CB -0.511 41.469 42.059 -0.132 0.000 0.896 880 L HN 0.338 nan 8.230 nan 0.000 0.432 881 H N 0.293 119.339 119.070 -0.039 0.000 2.293 881 H HA -0.159 4.432 4.556 0.059 0.000 0.300 881 H C 2.130 177.445 175.328 -0.022 0.000 1.082 881 H CA 1.760 57.796 56.048 -0.020 0.000 1.308 881 H CB 0.097 29.843 29.762 -0.027 0.000 1.375 881 H HN 0.146 nan 8.280 nan 0.000 0.495 882 E N 0.311 120.342 120.200 -0.281 0.000 2.153 882 E HA -0.133 4.252 4.350 0.059 0.000 0.194 882 E C 1.799 178.266 176.600 -0.222 0.000 0.988 882 E CA 0.988 57.180 56.400 -0.348 0.000 0.811 882 E CB -0.215 29.339 29.700 -0.244 0.000 0.746 882 E HN 0.612 nan 8.360 nan 0.000 0.466 883 D N 0.166 120.512 120.400 -0.090 0.000 2.218 883 D HA -0.082 4.593 4.640 0.059 0.000 0.204 883 D C 1.456 177.761 176.300 0.009 0.000 0.976 883 D CA 0.698 54.698 54.000 -0.001 0.000 0.853 883 D CB 0.141 41.000 40.800 0.099 0.000 0.939 883 D HN 0.187 nan 8.370 nan 0.000 0.481 884 L N -0.200 121.009 121.223 -0.023 0.000 2.808 884 L HA 0.154 4.529 4.340 0.059 0.000 0.246 884 L C 0.491 177.325 176.870 -0.059 0.000 1.153 884 L CA -0.415 54.441 54.840 0.027 0.000 0.956 884 L CB 0.199 42.328 42.059 0.116 0.000 1.270 884 L HN -0.199 nan 8.230 nan 0.000 0.528 885 N N 1.630 120.211 118.700 -0.198 0.000 2.431 885 N HA 0.009 4.784 4.740 0.059 0.000 0.265 885 N C 0.683 176.123 175.510 -0.116 0.000 1.184 885 N CA 0.562 53.463 53.050 -0.248 0.000 0.943 885 N CB 0.877 39.105 38.487 -0.432 0.000 1.080 885 N HN 0.111 nan 8.380 nan 0.000 0.477 886 K N 1.705 122.065 120.400 -0.066 0.000 2.400 886 K HA 0.168 4.524 4.320 0.059 0.000 0.194 886 K C 0.594 177.162 176.600 -0.054 0.000 1.033 886 K CA -0.099 56.162 56.287 -0.044 0.000 1.021 886 K CB 0.318 32.806 32.500 -0.020 0.000 0.808 886 K HN 0.577 nan 8.250 nan 0.000 0.505 887 A N 1.705 124.482 122.820 -0.071 0.000 2.366 887 A HA 0.029 4.384 4.320 0.059 0.000 0.250 887 A C -0.019 177.523 177.584 -0.069 0.000 1.099 887 A CA -0.233 51.759 52.037 -0.075 0.000 0.794 887 A CB 0.254 19.197 19.000 -0.095 0.000 1.056 887 A HN 0.123 nan 8.150 nan 0.000 0.499 899 D N 1.153 121.632 120.400 0.132 0.000 2.220 899 D HA -0.195 4.480 4.640 0.059 0.000 0.198 899 D C 1.771 178.134 176.300 0.105 0.000 1.001 899 D CA 1.975 56.042 54.000 0.112 0.000 0.875 899 D CB -0.669 40.210 40.800 0.131 0.000 0.921 899 D HN 0.668 nan 8.370 nan 0.000 0.454 900 H N -0.257 118.840 119.070 0.044 0.000 2.491 900 H HA 0.044 4.635 4.556 0.059 0.000 0.290 900 H C 0.684 176.033 175.328 0.034 0.000 1.050 900 H CA 0.272 56.343 56.048 0.039 0.000 1.309 900 H CB -0.631 29.155 29.762 0.039 0.000 1.392 900 H HN 0.175 nan 8.280 nan 0.000 0.554 901 L N 3.269 124.284 121.223 -0.346 0.000 2.334 901 L HA 0.131 4.507 4.340 0.059 0.000 0.277 901 L C 0.328 177.139 176.870 -0.097 0.000 1.075 901 L CA -1.000 53.690 54.840 -0.250 0.000 0.804 901 L CB 1.259 43.096 42.059 -0.371 0.000 1.174 901 L HN 0.196 nan 8.230 nan 0.000 0.438 902 D N 0.499 120.882 120.400 -0.029 0.000 2.352 902 D HA -0.070 4.605 4.640 0.059 0.000 0.238 902 D C 0.458 176.764 176.300 0.010 0.000 1.286 902 D CA -0.296 53.731 54.000 0.046 0.000 0.923 902 D CB 0.625 41.506 40.800 0.134 0.000 1.146 902 D HN 0.392 nan 8.370 nan 0.000 0.471 903 D N -0.722 119.702 120.400 0.040 0.000 2.123 903 D HA -0.136 4.539 4.640 0.059 0.000 0.196 903 D C 1.813 177.874 176.300 -0.399 0.000 0.992 903 D CA 1.031 54.943 54.000 -0.146 0.000 0.833 903 D CB -0.382 40.344 40.800 -0.123 0.000 0.954 903 D HN 0.391 nan 8.370 nan 0.000 0.455 904 F N 1.058 121.022 119.950 0.023 0.000 2.102 904 F HA -0.115 4.447 4.527 0.059 0.000 0.298 904 F C 2.412 178.138 175.800 -0.123 0.000 1.105 904 F CA 0.927 59.000 58.000 0.121 0.000 1.239 904 F CB -0.153 38.966 39.000 0.198 0.000 0.991 904 F HN -0.187 nan 8.300 nan 0.000 0.474 905 K N 0.376 120.774 120.400 -0.005 0.000 2.057 905 K HA -0.047 4.308 4.320 0.059 0.000 0.206 905 K C 2.242 178.566 176.600 -0.461 0.000 1.050 905 K CA 1.192 57.336 56.287 -0.238 0.000 0.935 905 K CB -0.782 31.568 32.500 -0.251 0.000 0.715 905 K HN 0.243 nan 8.250 nan 0.000 0.439 906 A N 0.915 123.477 122.820 -0.431 0.000 1.930 906 A HA -0.063 4.292 4.320 0.059 0.000 0.217 906 A C 2.336 179.430 177.584 -0.817 0.000 1.175 906 A CA 1.932 53.692 52.037 -0.462 0.000 0.627 906 A CB -0.478 18.389 19.000 -0.222 0.000 0.815 906 A HN 0.302 nan 8.150 nan 0.000 0.443 907 A N -0.303 121.706 122.820 -1.351 0.000 1.898 907 A HA -0.141 4.214 4.320 0.059 0.000 0.216 907 A C 1.921 179.191 177.584 -0.522 0.000 1.181 907 A CA 1.608 52.687 52.037 -1.596 0.000 0.620 907 A CB -0.512 17.306 19.000 -1.971 0.000 0.819 907 A HN 0.609 nan 8.150 nan 0.000 0.442 908 E N -0.847 119.197 120.200 -0.260 0.000 2.038 908 E HA -0.238 4.148 4.350 0.059 0.000 0.195 908 E C 1.890 178.577 176.600 0.146 0.000 1.000 908 E CA 1.609 58.026 56.400 0.028 0.000 0.803 908 E CB -0.336 29.400 29.700 0.060 0.000 0.750 908 E HN 0.835 nan 8.360 nan 0.000 0.448 909 H N -0.641 118.387 119.070 -0.070 0.000 2.387 909 H HA -0.086 4.505 4.556 0.059 0.000 0.299 909 H C 2.129 177.451 175.328 -0.010 0.000 1.090 909 H CA 0.497 56.526 56.048 -0.032 0.000 1.332 909 H CB 0.050 29.785 29.762 -0.046 0.000 1.386 909 H HN 0.193 nan 8.280 nan 0.000 0.516 910 A N 1.284 124.149 122.820 0.075 0.000 1.902 910 A HA -0.190 4.165 4.320 0.059 0.000 0.217 910 A C 2.170 179.859 177.584 0.175 0.000 1.181 910 A CA 1.041 53.136 52.037 0.098 0.000 0.623 910 A CB -0.954 18.086 19.000 0.067 0.000 0.818 910 A HN 0.657 nan 8.150 nan 0.000 0.443 911 W N 0.480 121.766 121.300 -0.022 0.000 2.409 911 W HA -0.143 4.552 4.660 0.058 0.000 0.299 911 W C 2.173 178.733 176.519 0.068 0.000 1.203 911 W CA 1.577 58.945 57.345 0.038 0.000 1.298 911 W CB -0.199 29.269 29.460 0.014 0.000 1.127 911 W HN 0.495 nan 8.180 nan 0.000 0.528 912 Q N 0.340 120.223 119.800 0.139 0.000 2.061 912 Q HA -0.283 4.092 4.340 0.059 0.000 0.204 912 Q C 2.295 178.255 176.000 -0.067 0.000 0.984 912 Q CA 1.930 57.744 55.803 0.019 0.000 0.846 912 Q CB -0.445 28.322 28.738 0.049 0.000 0.902 912 Q HN 0.209 nan 8.270 nan 0.000 0.421 913 K N -0.200 120.184 120.400 -0.026 0.000 2.097 913 K HA -0.235 4.120 4.320 0.059 0.000 0.205 913 K C 1.976 178.531 176.600 -0.075 0.000 1.050 913 K CA 1.500 57.763 56.287 -0.040 0.000 0.938 913 K CB -0.111 32.393 32.500 0.006 0.000 0.718 913 K HN 0.227 nan 8.250 nan 0.000 0.442 914 H N 0.857 119.803 119.070 -0.207 0.000 2.387 914 H HA -0.018 4.573 4.556 0.058 0.000 0.299 914 H C 1.602 176.704 175.328 -0.378 0.000 1.090 914 H CA 1.882 57.748 56.048 -0.302 0.000 1.332 914 H CB 0.259 29.762 29.762 -0.432 0.000 1.386 914 H HN 0.098 nan 8.280 nan 0.000 0.516 915 K N -0.091 119.991 120.400 -0.531 0.000 2.148 915 K HA -0.117 4.238 4.320 0.059 0.000 0.204 915 K C 2.217 178.644 176.600 -0.289 0.000 1.050 915 K CA 1.307 57.311 56.287 -0.472 0.000 0.942 915 K CB 0.054 32.319 32.500 -0.391 0.000 0.724 915 K HN 0.513 nan 8.250 nan 0.000 0.446 916 Q N 0.238 119.911 119.800 -0.212 0.000 2.224 916 Q HA -0.080 4.296 4.340 0.059 0.000 0.203 916 Q C 1.672 177.586 176.000 -0.143 0.000 0.970 916 Q CA 0.939 56.657 55.803 -0.142 0.000 0.865 916 Q CB 0.117 28.794 28.738 -0.101 0.000 0.922 916 Q HN 0.286 nan 8.270 nan 0.000 0.445 917 L N -0.350 120.760 121.223 -0.188 0.000 2.556 917 L HA 0.132 4.507 4.340 0.059 0.000 0.226 917 L C -0.025 176.741 176.870 -0.173 0.000 1.089 917 L CA 0.061 54.808 54.840 -0.155 0.000 0.864 917 L CB 0.432 42.417 42.059 -0.123 0.000 1.067 917 L HN 0.066 nan 8.230 nan 0.000 0.477 918 N N 0.814 119.348 118.700 -0.277 0.000 2.500 918 N HA 0.252 5.027 4.740 0.059 0.000 0.291 918 N C -1.290 174.124 175.510 -0.161 0.000 1.092 918 N CA -0.154 52.782 53.050 -0.190 0.000 0.890 918 N CB 2.504 40.686 38.487 -0.509 0.000 1.466 918 N HN 0.009 nan 8.380 nan 0.000 0.507 919 E N 1.565 121.780 120.200 0.025 0.000 2.378 919 E HA 0.363 4.748 4.350 0.059 0.000 0.282 919 E C -1.647 174.985 176.600 0.052 0.000 0.910 919 E CA -0.401 55.992 56.400 -0.012 0.000 0.816 919 E CB 0.796 30.462 29.700 -0.057 0.000 1.359 919 E HN 0.646 nan 8.360 nan 0.000 0.397 920 S N 3.183 118.932 115.700 0.082 0.000 2.615 920 S HA 0.252 4.757 4.470 0.059 0.000 0.268 920 S C 0.578 175.196 174.600 0.031 0.000 1.146 920 S CA -0.802 57.449 58.200 0.084 0.000 0.818 920 S CB 0.648 63.978 63.200 0.217 0.000 1.111 920 S HN 0.584 nan 8.310 nan 0.000 0.465 921 I N 0.850 121.377 120.570 -0.071 0.000 2.423 921 I HA -0.129 4.076 4.170 0.059 0.000 0.254 921 I C 1.321 177.477 176.117 0.065 0.000 1.151 921 I CA 1.333 62.556 61.300 -0.129 0.000 1.421 921 I CB -0.171 37.536 38.000 -0.489 0.000 1.079 921 I HN 0.657 nan 8.210 nan 0.000 0.431 922 I N 0.067 120.727 120.570 0.149 0.000 2.252 922 I HA -0.186 4.019 4.170 0.059 0.000 0.245 922 I C 2.584 178.828 176.117 0.212 0.000 1.102 922 I CA 1.194 62.659 61.300 0.274 0.000 1.385 922 I CB -1.330 36.757 38.000 0.146 0.000 1.064 922 I HN 0.127 nan 8.210 nan 0.000 0.414 923 V N 1.376 121.327 119.914 0.062 0.000 2.358 923 V HA -0.188 3.967 4.120 0.059 0.000 0.246 923 V C 2.811 178.967 176.094 0.103 0.000 1.047 923 V CA 1.718 64.031 62.300 0.021 0.000 1.035 923 V CB -0.990 30.779 31.823 -0.090 0.000 0.658 923 V HN 0.434 nan 8.190 nan 0.000 0.452 924 A N -0.675 122.186 122.820 0.068 0.000 1.930 924 A HA -0.064 4.291 4.320 0.059 0.000 0.217 924 A C 2.166 179.752 177.584 0.003 0.000 1.175 924 A CA 1.560 53.627 52.037 0.050 0.000 0.627 924 A CB -0.315 18.684 19.000 -0.001 0.000 0.815 924 A HN 0.500 nan 8.150 nan 0.000 0.443 925 L N -3.061 118.134 121.223 -0.046 0.000 2.298 925 L HA 0.148 4.524 4.340 0.059 0.000 0.209 925 L C 1.729 178.414 176.870 -0.307 0.000 1.084 925 L CA 0.633 55.322 54.840 -0.251 0.000 0.816 925 L CB -0.062 41.721 42.059 -0.461 0.000 0.967 925 L HN 0.387 nan 8.230 nan 0.000 0.460 926 F N -0.946 119.042 119.950 0.064 0.000 2.720 926 F HA 0.209 4.772 4.527 0.060 0.000 0.301 926 F C 0.999 176.792 175.800 -0.012 0.000 1.103 926 F CA -0.234 57.811 58.000 0.075 0.000 1.291 926 F CB 0.418 39.477 39.000 0.099 0.000 1.086 926 F HN -0.072 nan 8.300 nan 0.000 0.592 927 Q N 0.498 120.352 119.800 0.090 0.000 2.271 927 Q HA 0.539 4.914 4.340 0.059 0.000 0.258 927 Q C 0.249 176.054 176.000 -0.326 0.000 0.936 927 Q CA -0.485 55.260 55.803 -0.096 0.000 0.909 927 Q CB 2.006 30.785 28.738 0.069 0.000 1.253 927 Q HN 0.296 nan 8.270 nan 0.000 0.440 928 G N 1.216 109.358 108.800 -1.096 0.000 2.938 928 G HA2 0.466 4.461 3.960 0.059 0.000 0.258 928 G HA3 0.466 4.461 3.960 0.059 0.000 0.258 928 G C -1.364 172.826 174.900 -1.183 0.000 1.356 928 G CA -0.291 44.034 45.100 -1.292 0.000 1.052 928 G HN 0.492 nan 8.290 nan 0.000 0.550 929 Q N -0.746 118.681 119.800 -0.621 0.000 2.305 929 Q HA 0.509 4.884 4.340 0.059 0.000 0.271 929 Q C -1.665 174.512 176.000 0.296 0.000 1.046 929 Q CA -0.628 55.110 55.803 -0.108 0.000 0.798 929 Q CB 1.786 30.481 28.738 -0.071 0.000 1.286 929 Q HN 0.286 nan 8.270 nan 0.000 0.435 930 F N 1.706 121.940 119.950 0.473 0.000 2.377 930 F HA 0.424 4.986 4.527 0.059 0.000 0.328 930 F C 0.376 176.312 175.800 0.227 0.000 1.094 930 F CA -0.650 57.570 58.000 0.368 0.000 1.093 930 F CB 1.053 40.199 39.000 0.243 0.000 1.214 930 F HN 0.335 nan 8.300 nan 0.000 0.518 931 K N 1.623 122.228 120.400 0.341 0.000 2.293 931 K HA 0.478 4.833 4.320 0.059 0.000 0.267 931 K C -0.918 175.578 176.600 -0.174 0.000 1.010 931 K CA -0.322 55.860 56.287 -0.174 0.000 0.875 931 K CB 0.780 33.254 32.500 -0.045 0.000 1.106 931 K HN 0.738 nan 8.250 nan 0.000 0.450 932 S N 2.273 117.793 115.700 -0.300 0.000 2.473 932 S HA 0.390 4.895 4.470 0.059 0.000 0.307 932 S C -0.633 173.807 174.600 -0.266 0.000 1.094 932 S CA -0.649 57.405 58.200 -0.243 0.000 1.070 932 S CB 1.667 64.750 63.200 -0.195 0.000 1.019 932 S HN 0.443 nan 8.310 nan 0.000 0.480 933 T N 3.344 117.763 114.554 -0.226 0.000 2.756 933 T HA 0.509 4.894 4.350 0.059 0.000 0.290 933 T C -0.433 174.138 174.700 -0.216 0.000 0.985 933 T CA -0.506 61.476 62.100 -0.196 0.000 0.955 933 T CB 1.027 69.805 68.868 -0.149 0.000 0.930 933 T HN 0.601 nan 8.240 nan 0.000 0.451 934 V N 3.972 123.740 119.914 -0.244 0.000 2.435 934 V HA 0.469 4.625 4.120 0.059 0.000 0.290 934 V C -0.024 175.892 176.094 -0.298 0.000 1.030 934 V CA -0.762 61.321 62.300 -0.362 0.000 0.881 934 V CB 1.717 33.192 31.823 -0.581 0.000 0.983 934 V HN 0.820 nan 8.190 nan 0.000 0.445 935 Q N 3.405 123.043 119.800 -0.271 0.000 2.341 935 Q HA 0.354 4.729 4.340 0.059 0.000 0.268 935 Q C -0.568 175.351 176.000 -0.135 0.000 1.013 935 Q CA -0.510 55.208 55.803 -0.142 0.000 0.798 935 Q CB 1.615 30.307 28.738 -0.076 0.000 1.253 935 Q HN 0.898 nan 8.270 nan 0.000 0.457 936 C N 5.397 124.701 119.300 0.005 0.000 2.634 936 C HA 0.138 4.633 4.460 0.059 0.000 0.418 936 C C 1.472 176.377 174.990 -0.141 0.000 1.373 936 C CA -0.179 58.920 59.018 0.134 0.000 1.756 936 C CB -0.857 27.002 27.740 0.199 0.000 2.589 936 C HN 1.049 nan 8.230 nan 0.000 0.602 937 L N 4.806 125.953 121.223 -0.127 0.000 2.599 937 L HA 0.028 4.403 4.340 0.059 0.000 0.230 937 L C 2.264 178.922 176.870 -0.353 0.000 1.141 937 L CA 0.711 55.371 54.840 -0.300 0.000 0.877 937 L CB -0.303 41.679 42.059 -0.130 0.000 1.009 937 L HN 0.863 nan 8.230 nan 0.000 0.447 938 T N -1.160 113.270 114.554 -0.208 0.000 2.898 938 T HA -0.117 4.269 4.350 0.059 0.000 0.241 938 T C 1.728 176.391 174.700 -0.061 0.000 1.024 938 T CA 1.240 63.276 62.100 -0.107 0.000 1.174 938 T CB -0.114 68.730 68.868 -0.040 0.000 0.873 938 T HN 0.580 nan 8.240 nan 0.000 0.422 939 C N 0.645 119.925 119.300 -0.034 0.000 2.696 939 C HA 0.355 4.850 4.460 0.059 0.000 0.264 939 C C 1.137 176.178 174.990 0.084 0.000 1.288 939 C CA -0.433 58.607 59.018 0.037 0.000 1.717 939 C CB -1.425 26.324 27.740 0.014 0.000 1.893 939 C HN 0.709 nan 8.230 nan 0.000 0.577 940 H N -0.148 118.919 119.070 -0.004 0.000 3.179 940 H HA -0.182 4.410 4.556 0.059 0.000 0.250 940 H C 0.550 175.863 175.328 -0.025 0.000 1.142 940 H CA 1.664 57.703 56.048 -0.014 0.000 1.165 940 H CB -1.514 28.232 29.762 -0.026 0.000 1.253 940 H HN 0.734 nan 8.280 nan 0.000 0.325 941 K N 2.057 122.479 120.400 0.036 0.000 2.448 941 K HA 0.135 4.490 4.320 0.059 0.000 0.278 941 K C 0.114 176.738 176.600 0.039 0.000 1.009 941 K CA 0.315 56.614 56.287 0.020 0.000 0.995 941 K CB 0.604 33.111 32.500 0.012 0.000 0.917 941 K HN 0.136 nan 8.250 nan 0.000 0.481 942 K N 2.048 122.460 120.400 0.020 0.000 2.164 942 K HA 0.237 4.592 4.320 0.059 0.000 0.258 942 K C -0.890 175.712 176.600 0.003 0.000 0.951 942 K CA -0.738 55.545 56.287 -0.007 0.000 0.844 942 K CB 1.793 34.281 32.500 -0.021 0.000 1.099 942 K HN 0.739 nan 8.250 nan 0.000 0.435 943 S N 1.909 117.595 115.700 -0.023 0.000 2.542 943 S HA 0.486 4.992 4.470 0.059 0.000 0.293 943 S C -0.766 173.792 174.600 -0.070 0.000 1.089 943 S CA -1.083 57.114 58.200 -0.004 0.000 0.961 943 S CB 2.302 65.545 63.200 0.071 0.000 1.062 943 S HN 0.667 nan 8.310 nan 0.000 0.483 944 R N 0.695 121.154 120.500 -0.067 0.000 2.514 944 R HA 0.698 5.073 4.340 0.059 0.000 0.301 944 R C -1.303 174.894 176.300 -0.173 0.000 0.962 944 R CA -0.163 55.838 56.100 -0.166 0.000 0.882 944 R CB 1.619 31.833 30.300 -0.143 0.000 1.143 944 R HN 0.756 nan 8.270 nan 0.000 0.452 945 T N 3.683 118.035 114.554 -0.337 0.000 2.916 945 T HA 0.536 4.921 4.350 0.059 0.000 0.305 945 T C -1.695 172.697 174.700 -0.514 0.000 1.119 945 T CA -0.377 61.585 62.100 -0.229 0.000 1.008 945 T CB 0.698 69.510 68.868 -0.093 0.000 1.129 945 T HN 0.382 nan 8.240 nan 0.000 0.480 946 F N 2.652 122.594 119.950 -0.014 0.000 2.495 946 F HA 0.586 5.148 4.527 0.058 0.000 0.327 946 F C 0.469 176.307 175.800 0.062 0.000 1.103 946 F CA -0.765 57.236 58.000 0.001 0.000 0.949 946 F CB 1.825 40.772 39.000 -0.088 0.000 1.142 946 F HN 0.519 nan 8.300 nan 0.000 0.457 947 E N 1.537 121.892 120.200 0.257 0.000 2.383 947 E HA 0.816 5.202 4.350 0.059 0.000 0.275 947 E C -1.604 175.073 176.600 0.128 0.000 0.918 947 E CA -1.450 55.055 56.400 0.175 0.000 0.764 947 E CB 2.068 31.880 29.700 0.186 0.000 1.252 947 E HN 0.610 nan 8.360 nan 0.000 0.449 948 A N 1.883 124.662 122.820 -0.069 0.000 2.332 948 A HA 0.621 4.976 4.320 0.059 0.000 0.258 948 A C -0.558 176.965 177.584 -0.102 0.000 1.087 948 A CA -0.430 51.501 52.037 -0.177 0.000 0.802 948 A CB -0.114 18.542 19.000 -0.574 0.000 1.042 948 A HN 0.575 nan 8.150 nan 0.000 0.489 952 L N 2.507 123.766 121.223 0.059 0.000 2.275 952 L HA 0.624 5.000 4.340 0.059 0.000 0.288 952 L C -0.493 176.402 176.870 0.041 0.000 1.046 952 L CA -0.731 53.994 54.840 -0.192 0.000 0.805 952 L CB 1.755 43.550 42.059 -0.440 0.000 1.193 952 L HN 0.726 nan 8.230 nan 0.000 0.426 953 S N 5.278 121.063 115.700 0.142 0.000 2.448 953 S HA 0.550 5.055 4.470 0.059 0.000 0.320 953 S C -0.245 174.410 174.600 0.092 0.000 1.071 953 S CA -0.601 57.733 58.200 0.222 0.000 1.113 953 S CB 0.733 64.203 63.200 0.449 0.000 0.972 953 S HN 0.358 nan 8.310 nan 0.000 0.465 954 L N 5.147 126.329 121.223 -0.068 0.000 2.309 954 L HA 0.525 4.900 4.340 0.059 0.000 0.282 954 L C -2.191 174.664 176.870 -0.025 0.000 1.036 954 L CA -2.425 52.393 54.840 -0.036 0.000 0.806 954 L CB 1.356 43.316 42.059 -0.164 0.000 1.220 954 L HN 0.312 nan 8.230 nan 0.000 0.429 955 P HA 0.213 nan 4.420 nan 0.000 0.278 955 P C -0.846 176.437 177.300 -0.028 0.000 1.238 955 P CA -0.421 62.676 63.100 -0.003 0.000 0.794 955 P CB 1.085 32.790 31.700 0.009 0.000 0.955 956 L N 2.060 123.258 121.223 -0.041 0.000 2.349 956 L HA 0.280 4.655 4.340 0.059 0.000 0.275 956 L C 1.648 178.504 176.870 -0.023 0.000 1.115 956 L CA -0.422 54.395 54.840 -0.039 0.000 0.820 956 L CB 0.835 42.866 42.059 -0.047 0.000 1.135 956 L HN 0.434 nan 8.230 nan 0.000 0.445 957 A N 2.133 124.942 122.820 -0.018 0.000 2.218 957 A HA 0.160 4.515 4.320 0.059 0.000 0.209 957 A C 0.799 178.377 177.584 -0.009 0.000 1.168 957 A CA 0.454 52.484 52.037 -0.011 0.000 0.804 957 A CB 0.163 19.159 19.000 -0.006 0.000 0.834 957 A HN 0.634 nan 8.150 nan 0.000 0.482 958 S N -2.337 113.356 115.700 -0.012 0.000 2.596 958 S HA 0.403 4.908 4.470 0.059 0.000 0.270 958 S C 0.745 175.336 174.600 -0.014 0.000 1.155 958 S CA 0.425 58.619 58.200 -0.010 0.000 0.827 958 S CB 1.108 64.304 63.200 -0.006 0.000 1.130 958 S HN 0.530 nan 8.310 nan 0.000 0.467 959 T N -0.321 114.226 114.554 -0.012 0.000 3.065 959 T HA 0.166 4.551 4.350 0.059 0.000 0.252 959 T C 1.387 176.078 174.700 -0.014 0.000 1.099 959 T CA 1.086 63.177 62.100 -0.015 0.000 1.063 959 T CB -0.288 68.573 68.868 -0.011 0.000 0.948 959 T HN 0.638 nan 8.240 nan 0.000 0.506 960 S N 0.060 115.754 115.700 -0.011 0.000 2.811 960 S HA 0.396 4.902 4.470 0.059 0.000 0.237 960 S C 0.344 174.939 174.600 -0.008 0.000 1.038 960 S CA -0.450 57.745 58.200 -0.009 0.000 0.881 960 S CB 0.220 63.416 63.200 -0.007 0.000 0.815 960 S HN 0.360 nan 8.310 nan 0.000 0.582 961 K N 0.487 120.883 120.400 -0.006 0.000 2.571 961 K HA 0.544 4.899 4.320 0.059 0.000 0.252 961 K C -1.675 174.925 176.600 -0.000 0.000 0.956 961 K CA -0.438 55.847 56.287 -0.003 0.000 0.822 961 K CB 1.830 34.327 32.500 -0.005 0.000 1.286 961 K HN 0.714 nan 8.250 nan 0.000 0.439 962 C N -0.408 118.894 119.300 0.004 0.000 3.332 962 C HA 0.728 5.223 4.460 0.059 0.000 0.329 962 C C 0.079 175.079 174.990 0.017 0.000 1.434 962 C CA -0.750 58.272 59.018 0.008 0.000 1.314 962 C CB 0.946 28.689 27.740 0.005 0.000 1.664 962 C HN 0.866 nan 8.230 nan 0.000 0.457 963 T N -0.797 113.770 114.554 0.021 0.000 2.927 963 T HA 0.474 4.859 4.350 0.059 0.000 0.281 963 T C 0.701 175.423 174.700 0.037 0.000 0.998 963 T CA -0.296 61.824 62.100 0.033 0.000 1.019 963 T CB 1.168 70.056 68.868 0.035 0.000 1.061 963 T HN 1.206 nan 8.240 nan 0.000 0.518 964 L N 0.780 122.042 121.223 0.064 0.000 2.079 964 L HA -0.058 4.318 4.340 0.059 0.000 0.210 964 L C 2.691 179.539 176.870 -0.038 0.000 1.081 964 L CA 1.870 56.730 54.840 0.034 0.000 0.752 964 L CB -0.960 41.152 42.059 0.089 0.000 0.896 964 L HN 0.774 nan 8.230 nan 0.000 0.433 965 Q N -0.267 119.534 119.800 0.002 0.000 2.135 965 Q HA -0.212 4.164 4.340 0.059 0.000 0.204 965 Q C 1.898 177.895 176.000 -0.005 0.000 0.981 965 Q CA 1.913 57.723 55.803 0.012 0.000 0.856 965 Q CB -0.334 28.479 28.738 0.126 0.000 0.902 965 Q HN 0.558 nan 8.270 nan 0.000 0.425 966 D N -1.071 119.335 120.400 0.010 0.000 2.123 966 D HA -0.159 4.516 4.640 0.059 0.000 0.196 966 D C 1.783 178.071 176.300 -0.020 0.000 0.992 966 D CA 1.216 55.222 54.000 0.009 0.000 0.833 966 D CB -0.386 40.420 40.800 0.011 0.000 0.954 966 D HN 0.317 nan 8.370 nan 0.000 0.455 967 C N 0.363 119.635 119.300 -0.047 0.000 2.446 967 C HA -0.012 4.483 4.460 0.059 0.000 0.277 967 C C 2.942 177.878 174.990 -0.090 0.000 1.275 967 C CA -0.026 58.956 59.018 -0.059 0.000 1.727 967 C CB -1.118 26.577 27.740 -0.074 0.000 2.010 967 C HN 0.321 nan 8.230 nan 0.000 0.486 968 L N 0.622 121.710 121.223 -0.224 0.000 2.042 968 L HA -0.178 4.197 4.340 0.059 0.000 0.210 968 L C 2.891 179.630 176.870 -0.218 0.000 1.076 968 L CA 1.598 56.192 54.840 -0.411 0.000 0.749 968 L CB -0.617 40.846 42.059 -0.992 0.000 0.893 968 L HN 0.344 nan 8.230 nan 0.000 0.432 969 R N -0.475 119.970 120.500 -0.092 0.000 2.075 969 R HA -0.157 4.218 4.340 0.059 0.000 0.232 969 R C 2.224 178.556 176.300 0.054 0.000 1.126 969 R CA 1.199 57.344 56.100 0.074 0.000 0.963 969 R CB -0.567 29.803 30.300 0.117 0.000 0.858 969 R HN 0.197 nan 8.270 nan 0.000 0.435 970 L N 0.529 121.770 121.223 0.029 0.000 2.141 970 L HA -0.096 4.279 4.340 0.059 0.000 0.209 970 L C 1.981 178.856 176.870 0.009 0.000 1.094 970 L CA 1.298 56.145 54.840 0.012 0.000 0.763 970 L CB -0.526 41.535 42.059 0.003 0.000 0.908 970 L HN 0.033 nan 8.230 nan 0.000 0.437 971 F N -0.231 119.650 119.950 -0.115 0.000 2.154 971 F HA -0.244 4.318 4.527 0.059 0.000 0.301 971 F C 2.132 177.847 175.800 -0.141 0.000 1.087 971 F CA 1.910 59.824 58.000 -0.143 0.000 1.274 971 F CB -0.301 38.592 39.000 -0.178 0.000 1.009 971 F HN 0.093 nan 8.300 nan 0.000 0.485 972 S N -0.700 114.919 115.700 -0.135 0.000 2.575 972 S HA 0.091 4.596 4.470 0.059 0.000 0.215 972 S C 0.470 174.965 174.600 -0.175 0.000 0.966 972 S CA -0.290 57.787 58.200 -0.204 0.000 0.911 972 S CB -0.160 63.041 63.200 0.001 0.000 0.780 972 S HN 0.074 nan 8.310 nan 0.000 0.514 973 K N 2.901 123.212 120.400 -0.148 0.000 2.295 973 K HA 0.147 4.502 4.320 0.059 0.000 0.270 973 K C 0.139 176.644 176.600 -0.159 0.000 1.011 973 K CA 0.138 56.354 56.287 -0.117 0.000 0.953 973 K CB 0.319 32.772 32.500 -0.079 0.000 0.956 973 K HN 0.293 nan 8.250 nan 0.000 0.477 974 E N 2.001 122.126 120.200 -0.125 0.000 2.384 974 E HA -0.026 4.359 4.350 0.059 0.000 0.266 974 E C -0.288 176.239 176.600 -0.122 0.000 1.012 974 E CA 0.197 56.518 56.400 -0.132 0.000 0.901 974 E CB 0.719 30.360 29.700 -0.097 0.000 0.967 974 E HN 0.396 nan 8.360 nan 0.000 0.435 975 E N 2.722 122.838 120.200 -0.140 0.000 2.288 975 E HA 0.191 4.576 4.350 0.059 0.000 0.268 975 E C -1.234 175.305 176.600 -0.102 0.000 0.885 975 E CA -0.831 55.500 56.400 -0.116 0.000 0.767 975 E CB 1.670 31.290 29.700 -0.135 0.000 1.220 975 E HN 0.259 nan 8.360 nan 0.000 0.427 976 K N 3.698 124.054 120.400 -0.073 0.000 2.201 976 K HA 0.307 4.662 4.320 0.059 0.000 0.278 976 K C -1.172 175.398 176.600 -0.050 0.000 1.027 976 K CA -0.545 55.706 56.287 -0.060 0.000 0.909 976 K CB 0.514 32.990 32.500 -0.040 0.000 1.062 976 K HN 0.246 nan 8.250 nan 0.000 0.465 977 L N 3.914 125.108 121.223 -0.048 0.000 2.313 977 L HA 0.340 4.715 4.340 0.059 0.000 0.283 977 L C 0.612 177.485 176.870 0.005 0.000 1.013 977 L CA -0.074 54.752 54.840 -0.023 0.000 0.816 977 L CB 1.892 43.931 42.059 -0.033 0.000 1.236 977 L HN 0.810 nan 8.230 nan 0.000 0.419 978 T N -0.393 114.169 114.554 0.013 0.000 3.238 978 T HA 0.151 4.537 4.350 0.059 0.000 0.242 978 T C 0.353 175.070 174.700 0.028 0.000 0.980 978 T CA 0.246 62.358 62.100 0.019 0.000 1.235 978 T CB 0.248 69.121 68.868 0.009 0.000 1.069 978 T HN 0.503 nan 8.240 nan 0.000 0.407 979 D N 1.501 121.918 120.400 0.028 0.000 2.384 979 D HA 0.155 4.830 4.640 0.059 0.000 0.268 979 D C 1.753 178.075 176.300 0.037 0.000 1.288 979 D CA 0.126 54.144 54.000 0.029 0.000 1.013 979 D CB -0.180 40.636 40.800 0.027 0.000 0.919 979 D HN -0.031 nan 8.370 nan 0.000 0.270 980 N N 0.704 119.427 118.700 0.037 0.000 2.348 980 N HA -0.099 4.676 4.740 0.059 0.000 0.185 980 N C 0.672 176.213 175.510 0.053 0.000 1.019 980 N CA 0.579 53.654 53.050 0.042 0.000 0.880 980 N CB -0.405 38.105 38.487 0.039 0.000 0.965 980 N HN 0.150 nan 8.380 nan 0.000 0.437 981 N N 0.856 119.586 118.700 0.051 0.000 2.515 981 N HA -0.045 4.730 4.740 0.059 0.000 0.191 981 N C 0.101 175.660 175.510 0.082 0.000 1.182 981 N CA 0.114 53.196 53.050 0.054 0.000 0.879 981 N CB 0.037 38.544 38.487 0.033 0.000 0.984 981 N HN 0.512 nan 8.380 nan 0.000 0.453 982 R N 0.522 121.082 120.500 0.099 0.000 2.404 982 R HA 0.330 4.705 4.340 0.059 0.000 0.291 982 R C -0.229 176.204 176.300 0.222 0.000 1.025 982 R CA -0.694 55.501 56.100 0.158 0.000 0.991 982 R CB 0.409 30.773 30.300 0.106 0.000 1.053 982 R HN 0.029 nan 8.270 nan 0.000 0.479 983 F N 0.877 120.836 119.950 0.015 0.000 2.518 983 F HA 0.451 5.013 4.527 0.058 0.000 0.338 983 F C -1.134 174.713 175.800 0.078 0.000 1.065 983 F CA -1.761 56.268 58.000 0.049 0.000 1.012 983 F CB 0.864 39.883 39.000 0.032 0.000 1.297 983 F HN 0.499 nan 8.300 nan 0.000 0.489 984 Y N 2.641 122.675 120.300 -0.443 0.000 2.425 984 Y HA 0.343 4.928 4.550 0.059 0.000 0.347 984 Y C -0.256 175.127 175.900 -0.861 0.000 0.976 984 Y CA -1.107 56.672 58.100 -0.535 0.000 1.190 984 Y CB 0.428 38.769 38.460 -0.198 0.000 1.136 984 Y HN 0.959 nan 8.280 nan 0.000 0.517 985 C N 6.531 125.017 119.300 -1.357 0.000 2.464 985 C HA 0.208 4.703 4.460 0.059 0.000 0.370 985 C C 1.684 176.304 174.990 -0.617 0.000 1.267 985 C CA 0.369 58.877 59.018 -0.850 0.000 1.781 985 C CB -1.232 26.180 27.740 -0.546 0.000 2.431 985 C HN 1.060 nan 8.230 nan 0.000 0.556 986 S N 3.154 118.758 115.700 -0.160 0.000 2.423 986 S HA -0.228 4.277 4.470 0.059 0.000 0.231 986 S C 1.588 176.180 174.600 -0.013 0.000 1.014 986 S CA 1.768 59.981 58.200 0.021 0.000 0.965 986 S CB -0.616 62.679 63.200 0.159 0.000 0.785 986 S HN 1.008 nan 8.310 nan 0.000 0.495 987 H N 0.488 119.510 119.070 -0.081 0.000 2.343 987 H HA 0.131 4.722 4.556 0.059 0.000 0.303 987 H C 1.864 177.130 175.328 -0.104 0.000 1.068 987 H CA 1.817 57.830 56.048 -0.058 0.000 1.359 987 H CB -0.756 28.993 29.762 -0.023 0.000 1.402 987 H HN 0.437 nan 8.280 nan 0.000 0.515 988 C N 0.925 120.107 119.300 -0.196 0.000 2.437 988 C HA 0.107 4.602 4.460 0.059 0.000 0.283 988 C C 1.050 175.847 174.990 -0.322 0.000 1.424 988 C CA 0.771 59.634 59.018 -0.257 0.000 1.782 988 C CB -1.190 26.438 27.740 -0.186 0.000 1.833 988 C HN 0.702 nan 8.230 nan 0.000 0.532 989 R N -0.595 119.660 120.500 -0.409 0.000 3.422 989 R HA -0.171 4.205 4.340 0.059 0.000 0.267 989 R C -0.238 175.809 176.300 -0.421 0.000 1.074 989 R CA 0.410 56.294 56.100 -0.360 0.000 0.718 989 R CB -1.813 28.424 30.300 -0.106 0.000 1.157 989 R HN 0.673 nan 8.270 nan 0.000 0.440 990 A N -0.043 122.316 122.820 -0.769 0.000 2.601 990 A HA 0.616 4.971 4.320 0.059 0.000 0.291 990 A C -0.651 176.610 177.584 -0.537 0.000 1.075 990 A CA -0.997 50.781 52.037 -0.431 0.000 0.671 990 A CB 1.124 19.980 19.000 -0.240 0.000 1.277 990 A HN 0.197 nan 8.150 nan 0.000 0.417 991 R N 0.787 121.146 120.500 -0.235 0.000 2.543 991 R HA 0.589 4.965 4.340 0.059 0.000 0.277 991 R C -0.619 175.561 176.300 -0.199 0.000 1.074 991 R CA -0.224 55.759 56.100 -0.195 0.000 1.076 991 R CB 0.492 30.770 30.300 -0.037 0.000 0.993 991 R HN 0.579 nan 8.270 nan 0.000 0.459 992 R N 1.153 121.534 120.500 -0.200 0.000 2.680 992 R HA 0.210 4.585 4.340 0.059 0.000 0.269 992 R C -1.100 175.261 176.300 0.102 0.000 1.026 992 R CA -0.949 55.098 56.100 -0.089 0.000 0.889 992 R CB 1.588 31.791 30.300 -0.162 0.000 1.241 992 R HN 0.580 nan 8.270 nan 0.000 0.463 993 D N 0.823 121.273 120.400 0.084 0.000 2.368 993 D HA 0.310 4.985 4.640 0.059 0.000 0.240 993 D C 0.183 176.566 176.300 0.139 0.000 1.169 993 D CA 0.552 54.611 54.000 0.098 0.000 0.906 993 D CB 0.784 41.601 40.800 0.029 0.000 1.187 993 D HN 0.522 nan 8.370 nan 0.000 0.435 994 S N -0.553 115.175 115.700 0.046 0.000 2.588 994 S HA 0.644 5.149 4.470 0.059 0.000 0.269 994 S C -1.047 173.480 174.600 -0.121 0.000 1.157 994 S CA -1.029 57.126 58.200 -0.075 0.000 0.824 994 S CB 0.865 63.874 63.200 -0.319 0.000 1.126 994 S HN 0.271 nan 8.310 nan 0.000 0.464 995 L N 1.306 122.437 121.223 -0.154 0.000 2.325 995 L HA 0.682 5.057 4.340 0.059 0.000 0.278 995 L C -0.137 176.611 176.870 -0.202 0.000 1.023 995 L CA -0.526 54.228 54.840 -0.143 0.000 0.811 995 L CB 1.761 43.760 42.059 -0.099 0.000 1.249 995 L HN 0.770 nan 8.230 nan 0.000 0.431 996 K N 3.178 123.459 120.400 -0.199 0.000 2.443 996 K HA 0.442 4.797 4.320 0.059 0.000 0.252 996 K C -1.394 175.065 176.600 -0.234 0.000 0.933 996 K CA -0.797 55.348 56.287 -0.237 0.000 0.792 996 K CB 1.935 34.287 32.500 -0.247 0.000 1.185 996 K HN 0.453 nan 8.250 nan 0.000 0.425 997 K N 5.267 125.525 120.400 -0.236 0.000 2.413 997 K HA 0.342 4.697 4.320 0.059 0.000 0.257 997 K C -1.033 175.393 176.600 -0.290 0.000 0.946 997 K CA -0.840 55.300 56.287 -0.244 0.000 0.823 997 K CB 0.863 33.260 32.500 -0.171 0.000 1.109 997 K HN 0.610 nan 8.250 nan 0.000 0.427 998 I N 0.730 121.051 120.570 -0.415 0.000 2.509 998 I HA 0.494 4.699 4.170 0.059 0.000 0.293 998 I C -1.242 174.670 176.117 -0.343 0.000 1.020 998 I CA -0.055 60.968 61.300 -0.462 0.000 1.088 998 I CB 2.027 39.587 38.000 -0.733 0.000 1.267 998 I HN 0.603 nan 8.210 nan 0.000 0.430 999 E N 5.776 125.934 120.200 -0.069 0.000 2.317 999 E HA 0.537 4.922 4.350 0.059 0.000 0.270 999 E C -1.141 175.714 176.600 0.426 0.000 0.885 999 E CA -0.903 55.596 56.400 0.166 0.000 0.760 999 E CB 2.671 32.459 29.700 0.146 0.000 1.227 999 E HN 0.608 nan 8.360 nan 0.000 0.434 1000 I N 2.867 123.717 120.570 0.467 0.000 2.421 1000 I HA -0.040 4.165 4.170 0.059 0.000 0.291 1000 I C 0.896 177.260 176.117 0.412 0.000 1.089 1000 I CA 0.061 61.675 61.300 0.524 0.000 1.354 1000 I CB 0.378 38.593 38.000 0.359 0.000 1.413 1000 I HN 0.618 nan 8.210 nan 0.000 0.513 1001 W N 7.735 129.197 121.300 0.270 0.000 2.480 1001 W HA 0.014 4.709 4.660 0.058 0.000 0.299 1001 W C 0.471 177.019 176.519 0.048 0.000 1.187 1001 W CA 0.699 58.128 57.345 0.140 0.000 1.347 1001 W CB 0.500 30.071 29.460 0.186 0.000 1.121 1001 W HN 0.492 nan 8.180 nan 0.000 0.533 1002 K N -0.332 120.149 120.400 0.135 0.000 2.551 1002 K HA 0.484 4.839 4.320 0.059 0.000 0.269 1002 K C -1.692 174.886 176.600 -0.036 0.000 0.949 1002 K CA -0.753 55.501 56.287 -0.055 0.000 0.849 1002 K CB 1.602 33.994 32.500 -0.180 0.000 1.411 1002 K HN -0.052 nan 8.250 nan 0.000 0.432 1003 L N 2.311 123.523 121.223 -0.018 0.000 2.344 1003 L HA 0.613 4.989 4.340 0.059 0.000 0.272 1003 L C -2.082 174.781 176.870 -0.012 0.000 1.035 1003 L CA -2.197 52.684 54.840 0.069 0.000 0.807 1003 L CB 1.820 43.994 42.059 0.192 0.000 1.237 1003 L HN 0.685 nan 8.230 nan 0.000 0.442 1004 P HA 0.250 nan 4.420 nan 0.000 0.278 1004 P C -2.417 174.965 177.300 0.136 0.000 1.258 1004 P CA -1.695 61.411 63.100 0.009 0.000 0.811 1004 P CB 0.480 32.185 31.700 0.007 0.000 1.063 1005 P HA -0.038 nan 4.420 nan 0.000 0.221 1005 P C 0.145 177.565 177.300 0.201 0.000 1.150 1005 P CA 1.057 64.196 63.100 0.065 0.000 0.800 1005 P CB 0.236 31.907 31.700 -0.049 0.000 0.787 1006 V N 1.538 121.520 119.914 0.113 0.000 2.407 1006 V HA 0.327 4.482 4.120 0.059 0.000 0.291 1006 V C -0.284 175.969 176.094 0.265 0.000 1.018 1006 V CA -0.831 61.573 62.300 0.173 0.000 0.842 1006 V CB 1.854 33.544 31.823 -0.221 0.000 0.996 1006 V HN -0.137 nan 8.190 nan 0.000 0.426 1007 L N 6.572 127.989 121.223 0.324 0.000 2.325 1007 L HA 0.694 5.070 4.340 0.059 0.000 0.281 1007 L C -1.081 175.879 176.870 0.149 0.000 1.004 1007 L CA -0.191 54.741 54.840 0.153 0.000 0.823 1007 L CB 1.362 43.258 42.059 -0.270 0.000 1.236 1007 L HN 0.441 nan 8.230 nan 0.000 0.415 1008 L N 6.079 127.382 121.223 0.133 0.000 2.289 1008 L HA 0.594 4.969 4.340 0.059 0.000 0.285 1008 L C -0.493 176.309 176.870 -0.113 0.000 1.049 1008 L CA -0.320 54.449 54.840 -0.120 0.000 0.804 1008 L CB 1.824 43.794 42.059 -0.147 0.000 1.195 1008 L HN 0.355 nan 8.230 nan 0.000 0.428 1009 V N 2.989 122.757 119.914 -0.244 0.000 2.407 1009 V HA 0.303 4.458 4.120 0.059 0.000 0.291 1009 V C -0.216 175.723 176.094 -0.259 0.000 1.018 1009 V CA -0.764 61.421 62.300 -0.191 0.000 0.842 1009 V CB 1.260 32.994 31.823 -0.148 0.000 0.996 1009 V HN 0.724 nan 8.190 nan 0.000 0.426 1010 H N 6.199 125.082 119.070 -0.312 0.000 2.517 1010 H HA 0.526 5.118 4.556 0.060 0.000 0.317 1010 H C -1.198 173.970 175.328 -0.267 0.000 1.080 1010 H CA -0.776 55.026 56.048 -0.411 0.000 1.301 1010 H CB 1.298 30.793 29.762 -0.445 0.000 1.425 1010 H HN 0.530 nan 8.280 nan 0.000 0.471 1011 L N 5.767 126.621 121.223 -0.615 0.000 2.265 1011 L HA 0.229 4.604 4.340 0.059 0.000 0.288 1011 L C 0.458 176.970 176.870 -0.596 0.000 1.058 1011 L CA -0.568 53.998 54.840 -0.457 0.000 0.809 1011 L CB 1.126 43.051 42.059 -0.223 0.000 1.179 1011 L HN 0.541 nan 8.230 nan 0.000 0.429 1012 K N 3.993 124.121 120.400 -0.453 0.000 2.083 1012 K HA 0.131 4.486 4.320 0.059 0.000 0.246 1012 K C 0.820 177.348 176.600 -0.121 0.000 1.160 1012 K CA -0.011 56.113 56.287 -0.271 0.000 1.060 1012 K CB 0.290 32.735 32.500 -0.092 0.000 1.417 1012 K HN 0.481 nan 8.250 nan 0.000 0.329 1013 R N 0.786 121.197 120.500 -0.148 0.000 2.140 1013 R HA 0.066 4.442 4.340 0.059 0.000 0.213 1013 R C 0.015 176.107 176.300 -0.346 0.000 1.059 1013 R CA 0.590 56.487 56.100 -0.338 0.000 1.000 1013 R CB 0.161 30.093 30.300 -0.613 0.000 0.910 1013 R HN 0.211 nan 8.270 nan 0.000 0.455 1014 F N 1.082 121.075 119.950 0.072 0.000 2.394 1014 F HA 0.249 4.811 4.527 0.059 0.000 0.340 1014 F C 0.665 176.522 175.800 0.095 0.000 1.105 1014 F CA -0.633 57.397 58.000 0.050 0.000 1.124 1014 F CB 1.447 40.461 39.000 0.023 0.000 1.145 1014 F HN -0.090 nan 8.300 nan 0.000 0.505 1015 S N 1.963 117.836 115.700 0.287 0.000 2.607 1015 S HA 0.619 5.125 4.470 0.059 0.000 0.273 1015 S C -1.957 172.808 174.600 0.274 0.000 1.148 1015 S CA -0.855 57.484 58.200 0.232 0.000 0.833 1015 S CB 1.849 65.138 63.200 0.147 0.000 1.130 1015 S HN 0.499 nan 8.310 nan 0.000 0.470 1016 Y N 2.142 122.500 120.300 0.098 0.000 2.328 1016 Y HA 0.421 5.007 4.550 0.060 0.000 0.333 1016 Y C 0.641 176.578 175.900 0.062 0.000 0.958 1016 Y CA -1.213 56.934 58.100 0.079 0.000 1.167 1016 Y CB 1.293 39.783 38.460 0.049 0.000 1.151 1016 Y HN 0.922 nan 8.280 nan 0.000 0.470 1017 D N 2.541 122.783 120.400 -0.262 0.000 2.123 1017 D HA 0.106 4.781 4.640 0.059 0.000 0.200 1017 D C 1.477 177.497 176.300 -0.466 0.000 0.976 1017 D CA 1.706 55.553 54.000 -0.255 0.000 0.831 1017 D CB -0.017 40.730 40.800 -0.087 0.000 0.974 1017 D HN 0.790 nan 8.370 nan 0.000 0.469 1018 G N -1.603 106.656 108.800 -0.903 0.000 4.080 1018 G HA2 -0.059 3.936 3.960 0.059 0.000 0.219 1018 G HA3 -0.059 3.936 3.960 0.059 0.000 0.219 1018 G C 1.252 175.736 174.900 -0.694 0.000 0.843 1018 G CA -0.085 44.557 45.100 -0.763 0.000 0.856 1018 G HN 0.132 nan 8.290 nan 0.000 0.616 1019 R N -1.326 118.767 120.500 -0.679 0.000 2.650 1019 R HA 0.256 4.631 4.340 0.059 0.000 0.212 1019 R C -0.459 175.510 176.300 -0.551 0.000 0.904 1019 R CA 0.265 56.004 56.100 -0.602 0.000 1.021 1019 R CB 0.748 30.589 30.300 -0.767 0.000 1.519 1019 R HN 0.335 nan 8.270 nan 0.000 0.639 1020 W N 2.153 123.481 121.300 0.046 0.000 2.998 1020 W HA 0.448 5.143 4.660 0.058 0.000 0.335 1020 W C -0.315 176.338 176.519 0.224 0.000 1.110 1020 W CA -0.904 56.532 57.345 0.152 0.000 1.230 1020 W CB 1.420 30.919 29.460 0.065 0.000 1.405 1020 W HN -0.438 nan 8.180 nan 0.000 0.493 1021 K N 3.091 123.808 120.400 0.529 0.000 2.401 1021 K HA 0.145 4.500 4.320 0.059 0.000 0.278 1021 K C -0.050 176.723 176.600 0.288 0.000 1.018 1021 K CA -0.066 56.445 56.287 0.375 0.000 0.981 1021 K CB 0.559 33.203 32.500 0.240 0.000 0.933 1021 K HN 0.292 nan 8.250 nan 0.000 0.477 1022 Q N 2.200 122.151 119.800 0.252 0.000 2.397 1022 Q HA 0.323 4.698 4.340 0.059 0.000 0.275 1022 Q C -1.056 175.058 176.000 0.189 0.000 1.090 1022 Q CA -0.724 55.189 55.803 0.183 0.000 0.809 1022 Q CB 2.768 31.587 28.738 0.135 0.000 1.362 1022 Q HN 0.442 nan 8.270 nan 0.000 0.431 1023 K N 2.501 122.974 120.400 0.122 0.000 2.426 1023 K HA 0.453 4.809 4.320 0.059 0.000 0.254 1023 K C -1.020 175.547 176.600 -0.055 0.000 0.936 1023 K CA -0.518 55.781 56.287 0.019 0.000 0.801 1023 K CB 1.157 33.694 32.500 0.062 0.000 1.139 1023 K HN 0.570 nan 8.250 nan 0.000 0.424 1024 L N 4.574 125.724 121.223 -0.122 0.000 2.319 1024 L HA 0.193 4.568 4.340 0.059 0.000 0.280 1024 L C 0.902 177.702 176.870 -0.116 0.000 1.099 1024 L CA 0.053 54.837 54.840 -0.094 0.000 0.828 1024 L CB 1.080 43.087 42.059 -0.087 0.000 1.150 1024 L HN 0.640 nan 8.230 nan 0.000 0.442 1025 Q N 1.416 121.174 119.800 -0.070 0.000 2.189 1025 Q HA 0.126 4.501 4.340 0.059 0.000 0.221 1025 Q C -0.102 175.872 176.000 -0.044 0.000 0.848 1025 Q CA -0.275 55.489 55.803 -0.064 0.000 1.007 1025 Q CB 0.422 29.137 28.738 -0.038 0.000 1.116 1025 Q HN 0.681 nan 8.270 nan 0.000 0.481 1026 T N 1.235 115.763 114.554 -0.043 0.000 2.867 1026 T HA -0.093 4.292 4.350 0.059 0.000 0.290 1026 T C 0.385 175.078 174.700 -0.011 0.000 1.025 1026 T CA 0.558 62.643 62.100 -0.025 0.000 1.146 1026 T CB 0.665 69.516 68.868 -0.028 0.000 1.024 1026 T HN 0.037 nan 8.240 nan 0.000 0.519 1027 S N 3.261 118.960 115.700 -0.002 0.000 2.485 1027 S HA 0.315 4.820 4.470 0.059 0.000 0.312 1027 S C -0.070 174.544 174.600 0.022 0.000 1.102 1027 S CA -0.811 57.395 58.200 0.009 0.000 1.066 1027 S CB -0.246 62.953 63.200 -0.002 0.000 1.102 1027 S HN 0.484 nan 8.310 nan 0.000 0.519 1028 V N 5.533 125.485 119.914 0.063 0.000 2.348 1028 V HA 0.220 4.375 4.120 0.059 0.000 0.270 1028 V C 0.289 176.461 176.094 0.130 0.000 1.037 1028 V CA -0.944 61.414 62.300 0.097 0.000 0.872 1028 V CB 1.271 33.167 31.823 0.122 0.000 1.002 1028 V HN 0.703 nan 8.190 nan 0.000 0.464 1029 D N 5.786 126.211 120.400 0.043 0.000 2.346 1029 D HA 0.231 4.907 4.640 0.059 0.000 0.260 1029 D C -0.491 175.837 176.300 0.047 0.000 1.252 1029 D CA 0.027 53.999 54.000 -0.047 0.000 0.895 1029 D CB 0.197 40.973 40.800 -0.040 0.000 1.097 1029 D HN 0.350 nan 8.370 nan 0.000 0.489 1030 F N 2.633 122.608 119.950 0.043 0.000 2.546 1030 F HA 0.732 5.294 4.527 0.059 0.000 0.320 1030 F C -2.599 173.273 175.800 0.121 0.000 1.076 1030 F CA -2.706 55.349 58.000 0.092 0.000 0.928 1030 F CB 0.901 39.978 39.000 0.129 0.000 1.189 1030 F HN 0.024 nan 8.300 nan 0.000 0.465 1031 P HA 0.193 nan 4.420 nan 0.000 0.281 1031 P C -0.052 177.505 177.300 0.428 0.000 1.249 1031 P CA -0.400 62.850 63.100 0.251 0.000 0.810 1031 P CB 2.109 33.939 31.700 0.218 0.000 1.008 1032 L N 0.582 121.976 121.223 0.284 0.000 2.270 1032 L HA 0.159 4.534 4.340 0.059 0.000 0.210 1032 L C 1.093 178.207 176.870 0.407 0.000 1.104 1032 L CA 1.570 56.617 54.840 0.345 0.000 0.804 1032 L CB -0.520 41.673 42.059 0.223 0.000 0.937 1032 L HN 0.470 nan 8.230 nan 0.000 0.450 1033 E N -1.122 119.272 120.200 0.324 0.000 2.340 1033 E HA 0.296 4.681 4.350 0.059 0.000 0.273 1033 E C -0.542 176.199 176.600 0.235 0.000 0.891 1033 E CA -0.613 55.958 56.400 0.285 0.000 0.757 1033 E CB 1.315 31.144 29.700 0.216 0.000 1.231 1033 E HN -0.002 nan 8.360 nan 0.000 0.439 1034 N N 0.807 119.636 118.700 0.216 0.000 2.740 1034 N HA -0.225 4.550 4.740 0.059 0.000 0.248 1034 N C -0.720 174.877 175.510 0.145 0.000 1.062 1034 N CA 0.019 53.162 53.050 0.154 0.000 0.704 1034 N CB -0.957 37.597 38.487 0.112 0.000 0.968 1034 N HN 0.281 nan 8.380 nan 0.000 0.547 1035 L N 0.800 122.124 121.223 0.168 0.000 2.462 1035 L HA 0.275 4.650 4.340 0.059 0.000 0.272 1035 L C -0.018 176.937 176.870 0.142 0.000 1.166 1035 L CA 0.272 55.167 54.840 0.091 0.000 0.880 1035 L CB 0.629 42.602 42.059 -0.144 0.000 1.142 1035 L HN 0.104 nan 8.230 nan 0.000 0.473 1036 D N 4.931 125.400 120.400 0.115 0.000 2.440 1036 D HA 0.234 4.909 4.640 0.059 0.000 0.239 1036 D C 0.042 176.426 176.300 0.140 0.000 1.084 1036 D CA -0.223 53.848 54.000 0.119 0.000 0.843 1036 D CB 0.986 41.827 40.800 0.069 0.000 1.097 1036 D HN 0.665 nan 8.370 nan 0.000 0.531 1037 L N 2.834 124.167 121.223 0.183 0.000 2.769 1037 L HA 0.060 4.435 4.340 0.059 0.000 0.240 1037 L C 2.011 178.984 176.870 0.172 0.000 1.163 1037 L CA -0.026 54.965 54.840 0.251 0.000 0.962 1037 L CB 0.099 42.278 42.059 0.200 0.000 1.258 1037 L HN 0.348 nan 8.230 nan 0.000 0.513 1038 S N -0.204 115.530 115.700 0.056 0.000 2.419 1038 S HA -0.262 4.243 4.470 0.059 0.000 0.233 1038 S C 1.809 176.352 174.600 -0.096 0.000 1.016 1038 S CA 1.154 59.351 58.200 -0.005 0.000 0.974 1038 S CB -0.333 62.855 63.200 -0.020 0.000 0.786 1038 S HN 0.686 nan 8.310 nan 0.000 0.492 1039 Q N -0.088 119.566 119.800 -0.242 0.000 2.364 1039 Q HA -0.085 4.290 4.340 0.059 0.000 0.207 1039 Q C 0.977 176.683 176.000 -0.490 0.000 0.970 1039 Q CA 1.167 56.721 55.803 -0.414 0.000 0.888 1039 Q CB -0.694 27.716 28.738 -0.547 0.000 0.951 1039 Q HN 0.744 nan 8.270 nan 0.000 0.469 1040 Y N 0.282 120.589 120.300 0.012 0.000 2.457 1040 Y HA 0.290 4.875 4.550 0.059 0.000 0.263 1040 Y C 0.428 176.350 175.900 0.037 0.000 1.164 1040 Y CA -0.536 57.582 58.100 0.029 0.000 1.274 1040 Y CB 0.870 39.346 38.460 0.028 0.000 1.097 1040 Y HN -0.129 nan 8.280 nan 0.000 0.523 1041 V N 3.103 123.072 119.914 0.092 0.000 2.407 1041 V HA 0.107 4.262 4.120 0.059 0.000 0.278 1041 V C 0.993 177.051 176.094 -0.060 0.000 1.037 1041 V CA -0.414 61.908 62.300 0.037 0.000 0.900 1041 V CB 1.199 33.021 31.823 -0.001 0.000 0.983 1041 V HN 0.343 nan 8.190 nan 0.000 0.459 1042 I N 1.560 122.064 120.570 -0.110 0.000 4.018 1042 I HA 0.509 4.714 4.170 0.059 0.000 0.337 1042 I C 1.064 176.814 176.117 -0.612 0.000 1.327 1042 I CA 0.073 61.261 61.300 -0.187 0.000 1.100 1042 I CB 0.125 38.119 38.000 -0.010 0.000 1.025 1042 I HN 0.557 nan 8.210 nan 0.000 0.396 1043 G N 1.906 110.103 108.800 -1.006 0.000 2.510 1043 G HA2 0.486 4.481 3.960 0.059 0.000 0.280 1043 G HA3 0.486 4.481 3.960 0.059 0.000 0.280 1043 G C -2.618 171.887 174.900 -0.658 0.000 1.386 1043 G CA -1.141 42.843 45.100 -1.860 0.000 1.047 1043 G HN 0.046 nan 8.290 nan 0.000 0.527 1044 P HA 0.201 nan 4.420 nan 0.000 0.269 1044 P C -0.529 176.704 177.300 -0.111 0.000 1.215 1044 P CA -0.097 62.977 63.100 -0.043 0.000 0.780 1044 P CB 0.585 32.317 31.700 0.054 0.000 0.898 1045 K N 2.446 122.803 120.400 -0.071 0.000 3.045 1045 K HA 0.205 4.560 4.320 0.059 0.000 0.214 1045 K C -0.005 176.562 176.600 -0.055 0.000 1.213 1045 K CA -0.024 56.221 56.287 -0.069 0.000 1.111 1045 K CB -0.317 32.147 32.500 -0.060 0.000 1.454 1045 K HN 0.395 nan 8.250 nan 0.000 0.498 1046 N N 0.692 119.360 118.700 -0.054 0.000 2.392 1046 N HA -0.067 4.709 4.740 0.059 0.000 0.177 1046 N C -0.057 175.426 175.510 -0.044 0.000 1.066 1046 N CA 0.186 53.210 53.050 -0.044 0.000 0.895 1046 N CB 0.214 38.680 38.487 -0.036 0.000 0.988 1046 N HN 0.104 nan 8.380 nan 0.000 0.457 1047 N N 0.743 119.413 118.700 -0.051 0.000 2.640 1047 N HA 0.213 4.989 4.740 0.059 0.000 0.262 1047 N C -1.572 173.903 175.510 -0.058 0.000 1.174 1047 N CA -0.268 52.750 53.050 -0.053 0.000 0.791 1047 N CB 0.600 39.054 38.487 -0.055 0.000 1.279 1047 N HN -0.043 nan 8.380 nan 0.000 0.535 1048 L N 1.985 123.176 121.223 -0.053 0.000 2.426 1048 L HA 0.317 4.692 4.340 0.059 0.000 0.271 1048 L C 0.486 177.308 176.870 -0.080 0.000 1.169 1048 L CA 0.001 54.810 54.840 -0.051 0.000 0.836 1048 L CB 0.600 42.635 42.059 -0.039 0.000 1.112 1048 L HN 0.300 nan 8.230 nan 0.000 0.465 1049 K N 3.001 123.340 120.400 -0.102 0.000 2.316 1049 K HA 0.533 4.888 4.320 0.059 0.000 0.251 1049 K C -1.100 175.363 176.600 -0.229 0.000 0.934 1049 K CA -0.841 55.299 56.287 -0.246 0.000 0.802 1049 K CB 2.194 34.428 32.500 -0.444 0.000 1.171 1049 K HN 0.370 nan 8.250 nan 0.000 0.426 1050 K N 2.269 122.514 120.400 -0.258 0.000 2.345 1050 K HA 0.362 4.717 4.320 0.059 0.000 0.255 1050 K C -1.312 175.185 176.600 -0.171 0.000 0.934 1050 K CA -0.766 55.451 56.287 -0.116 0.000 0.801 1050 K CB 1.366 33.855 32.500 -0.018 0.000 1.137 1050 K HN 0.412 nan 8.250 nan 0.000 0.424 1051 Y N 0.973 121.320 120.300 0.079 0.000 2.409 1051 Y HA 0.331 4.916 4.550 0.058 0.000 0.339 1051 Y C 0.240 176.322 175.900 0.303 0.000 1.033 1051 Y CA -0.852 57.346 58.100 0.164 0.000 1.094 1051 Y CB 1.570 40.052 38.460 0.037 0.000 1.210 1051 Y HN 0.457 nan 8.280 nan 0.000 0.456 1052 N N 2.125 121.161 118.700 0.561 0.000 2.319 1052 N HA 0.317 5.092 4.740 0.059 0.000 0.305 1052 N C -1.512 174.375 175.510 0.629 0.000 1.103 1052 N CA -0.812 52.568 53.050 0.549 0.000 0.815 1052 N CB 2.504 41.213 38.487 0.370 0.000 1.288 1052 N HN 0.502 nan 8.380 nan 0.000 0.493 1053 L N 2.382 123.894 121.223 0.481 0.000 2.367 1053 L HA 0.252 4.627 4.340 0.059 0.000 0.275 1053 L C 0.438 177.526 176.870 0.364 0.000 1.129 1053 L CA 0.210 55.122 54.840 0.119 0.000 0.839 1053 L CB -0.094 42.008 42.059 0.072 0.000 1.133 1053 L HN 0.627 nan 8.230 nan 0.000 0.453 1054 F N 0.758 120.834 119.950 0.211 0.000 2.727 1054 F HA 0.564 5.125 4.527 0.057 0.000 0.302 1054 F C 0.377 176.230 175.800 0.089 0.000 1.107 1054 F CA -0.396 57.649 58.000 0.076 0.000 1.277 1054 F CB 0.002 39.046 39.000 0.072 0.000 1.079 1054 F HN 0.367 nan 8.300 nan 0.000 0.594 1055 S N 0.047 115.684 115.700 -0.106 0.000 2.547 1055 S HA 0.714 5.220 4.470 0.059 0.000 0.270 1055 S C -1.406 173.270 174.600 0.127 0.000 1.150 1055 S CA -0.724 57.501 58.200 0.042 0.000 0.850 1055 S CB 2.416 65.415 63.200 -0.335 0.000 1.118 1055 S HN -0.028 nan 8.310 nan 0.000 0.461 1056 V N 1.698 121.733 119.914 0.202 0.000 2.686 1056 V HA 0.605 4.760 4.120 0.059 0.000 0.306 1056 V C -0.171 175.990 176.094 0.112 0.000 1.065 1056 V CA -0.747 61.643 62.300 0.150 0.000 0.894 1056 V CB 1.903 33.776 31.823 0.083 0.000 1.004 1056 V HN 0.829 nan 8.190 nan 0.000 0.424 1057 S N 4.810 120.633 115.700 0.206 0.000 2.465 1057 S HA 0.412 4.917 4.470 0.059 0.000 0.279 1057 S C -0.208 174.501 174.600 0.181 0.000 1.201 1057 S CA -0.596 57.729 58.200 0.208 0.000 1.053 1057 S CB -0.016 63.381 63.200 0.328 0.000 0.953 1057 S HN 0.750 nan 8.310 nan 0.000 0.488 1058 N N 3.587 122.342 118.700 0.091 0.000 2.456 1058 N HA 0.290 5.065 4.740 0.059 0.000 0.296 1058 N C -0.952 174.579 175.510 0.035 0.000 1.102 1058 N CA -0.478 52.550 53.050 -0.037 0.000 0.924 1058 N CB 1.236 39.585 38.487 -0.230 0.000 1.186 1058 N HN 0.764 nan 8.380 nan 0.000 0.492 1059 H N 1.348 120.210 119.070 -0.346 0.000 2.637 1059 H HA 0.350 4.940 4.556 0.058 0.000 0.363 1059 H C -1.320 173.605 175.328 -0.672 0.000 1.131 1059 H CA -0.352 55.413 56.048 -0.473 0.000 1.183 1059 H CB 1.142 30.592 29.762 -0.520 0.000 1.637 1059 H HN 0.495 nan 8.280 nan 0.000 0.531 1060 Y N 1.858 121.671 120.300 -0.811 0.000 2.425 1060 Y HA 0.458 5.043 4.550 0.058 0.000 0.344 1060 Y C 0.974 176.565 175.900 -0.515 0.000 0.969 1060 Y CA 0.324 58.159 58.100 -0.442 0.000 1.052 1060 Y CB 2.072 40.417 38.460 -0.192 0.000 1.215 1060 Y HN 1.059 nan 8.280 nan 0.000 0.451 1061 G N 0.852 109.621 108.800 -0.052 0.000 2.632 1061 G HA2 0.090 4.085 3.960 0.059 0.000 0.224 1061 G HA3 0.090 4.085 3.960 0.059 0.000 0.224 1061 G C 0.018 175.030 174.900 0.187 0.000 1.341 1061 G CA -0.582 44.540 45.100 0.036 0.000 0.880 1061 G HN 1.116 nan 8.290 nan 0.000 0.566 1062 G N -1.644 107.264 108.800 0.181 0.000 2.528 1062 G HA2 0.631 4.626 3.960 0.059 0.000 0.289 1062 G HA3 0.631 4.626 3.960 0.059 0.000 0.289 1062 G C 1.144 176.172 174.900 0.214 0.000 1.192 1062 G CA 0.322 45.558 45.100 0.226 0.000 0.921 1062 G HN 1.446 nan 8.290 nan 0.000 0.512 1063 L N -0.215 121.009 121.223 0.001 0.000 2.083 1063 L HA -0.032 4.343 4.340 0.059 0.000 0.209 1063 L C 1.987 178.793 176.870 -0.106 0.000 1.083 1063 L CA 1.957 56.593 54.840 -0.339 0.000 0.752 1063 L CB -0.326 41.298 42.059 -0.726 0.000 0.899 1063 L HN 0.485 nan 8.230 nan 0.000 0.433 1064 D N -0.665 119.718 120.400 -0.027 0.000 2.224 1064 D HA 0.043 4.718 4.640 0.059 0.000 0.205 1064 D C 1.505 177.833 176.300 0.047 0.000 0.965 1064 D CA 1.348 55.352 54.000 0.008 0.000 0.852 1064 D CB 0.101 40.916 40.800 0.026 0.000 0.947 1064 D HN 0.461 nan 8.370 nan 0.000 0.494 1065 G N -0.594 108.246 108.800 0.067 0.000 5.021 1065 G HA2 0.429 4.424 3.960 0.059 0.000 0.254 1065 G HA3 0.429 4.424 3.960 0.059 0.000 0.254 1065 G C 0.477 175.426 174.900 0.082 0.000 0.932 1065 G CA 0.033 45.178 45.100 0.075 0.000 0.743 1065 G HN 0.291 nan 8.290 nan 0.000 0.441 1066 G N -0.331 108.533 108.800 0.106 0.000 2.641 1066 G HA2 0.562 4.557 3.960 0.059 0.000 0.239 1066 G HA3 0.562 4.557 3.960 0.059 0.000 0.239 1066 G C -0.957 173.982 174.900 0.063 0.000 1.402 1066 G CA -0.701 44.411 45.100 0.020 0.000 1.046 1066 G HN 0.413 nan 8.290 nan 0.000 0.565 1067 H N -2.397 116.515 119.070 -0.263 0.000 3.029 1067 H HA 0.542 5.133 4.556 0.058 0.000 0.358 1067 H C -1.915 173.383 175.328 -0.050 0.000 1.129 1067 H CA -0.794 55.228 56.048 -0.042 0.000 1.230 1067 H CB 1.217 30.984 29.762 0.008 0.000 1.827 1067 H HN 0.394 nan 8.280 nan 0.000 0.530 1068 Y N 2.074 122.186 120.300 -0.313 0.000 2.420 1068 Y HA 0.534 5.121 4.550 0.062 0.000 0.334 1068 Y C 0.780 176.512 175.900 -0.280 0.000 1.094 1068 Y CA -0.085 57.946 58.100 -0.114 0.000 1.126 1068 Y CB 2.237 40.743 38.460 0.076 0.000 1.217 1068 Y HN 0.790 nan 8.280 nan 0.000 0.462 1069 T N -0.913 113.727 114.554 0.144 0.000 2.804 1069 T HA 0.949 5.334 4.350 0.059 0.000 0.290 1069 T C -1.076 173.699 174.700 0.125 0.000 1.099 1069 T CA -0.966 61.208 62.100 0.123 0.000 1.011 1069 T CB 1.743 70.718 68.868 0.179 0.000 1.291 1069 T HN 0.854 nan 8.240 nan 0.000 0.523 1070 A N 0.437 123.367 122.820 0.182 0.000 2.475 1070 A HA 0.729 5.084 4.320 0.059 0.000 0.301 1070 A C -1.960 175.902 177.584 0.463 0.000 1.059 1070 A CA -0.833 51.311 52.037 0.179 0.000 0.710 1070 A CB 1.174 20.238 19.000 0.105 0.000 1.288 1070 A HN 0.709 nan 8.150 nan 0.000 0.408 1071 Y N -0.003 120.507 120.300 0.349 0.000 2.341 1071 Y HA 0.580 5.165 4.550 0.058 0.000 0.338 1071 Y C 0.055 176.305 175.900 0.584 0.000 0.965 1071 Y CA -1.828 56.561 58.100 0.482 0.000 1.108 1071 Y CB 1.534 40.211 38.460 0.361 0.000 1.180 1071 Y HN 0.733 nan 8.280 nan 0.000 0.458 1072 C N 2.779 122.559 119.300 0.800 0.000 2.626 1072 C HA 0.433 4.928 4.460 0.059 0.000 0.310 1072 C C -0.035 175.034 174.990 0.131 0.000 1.191 1072 C CA -1.651 57.611 59.018 0.408 0.000 1.517 1072 C CB 1.874 29.713 27.740 0.164 0.000 2.102 1072 C HN 0.760 nan 8.230 nan 0.000 0.479 1073 K N 2.814 122.901 120.400 -0.522 0.000 2.284 1073 K HA 0.119 4.474 4.320 0.059 0.000 0.287 1073 K C 0.060 176.540 176.600 -0.201 0.000 1.081 1073 K CA 0.048 55.866 56.287 -0.782 0.000 0.910 1073 K CB 0.271 32.018 32.500 -1.255 0.000 1.088 1073 K HN 0.787 nan 8.250 nan 0.000 0.478 1074 N N 3.524 122.228 118.700 0.008 0.000 2.470 1074 N HA -0.004 4.771 4.740 0.059 0.000 0.268 1074 N C 0.683 176.196 175.510 0.005 0.000 1.136 1074 N CA 0.045 53.113 53.050 0.031 0.000 0.961 1074 N CB 1.380 39.921 38.487 0.090 0.000 1.067 1074 N HN 0.696 nan 8.380 nan 0.000 0.468 1075 A N 4.549 127.376 122.820 0.012 0.000 1.883 1075 A HA -0.150 4.205 4.320 0.059 0.000 0.217 1075 A C 2.111 179.720 177.584 0.042 0.000 1.186 1075 A CA 2.007 54.069 52.037 0.043 0.000 0.624 1075 A CB -0.858 18.209 19.000 0.111 0.000 0.822 1075 A HN 0.805 nan 8.150 nan 0.000 0.444 1076 A N -0.693 122.148 122.820 0.035 0.000 1.898 1076 A HA -0.118 4.237 4.320 0.059 0.000 0.216 1076 A C 2.148 179.756 177.584 0.041 0.000 1.181 1076 A CA 1.396 53.452 52.037 0.032 0.000 0.620 1076 A CB -0.368 18.637 19.000 0.008 0.000 0.819 1076 A HN 0.401 nan 8.150 nan 0.000 0.442 1077 R N -1.001 119.537 120.500 0.063 0.000 2.240 1077 R HA 0.021 4.397 4.340 0.059 0.000 0.203 1077 R C -0.120 176.245 176.300 0.108 0.000 1.011 1077 R CA 0.411 56.585 56.100 0.124 0.000 1.007 1077 R CB -0.351 30.117 30.300 0.280 0.000 0.911 1077 R HN 0.567 nan 8.270 nan 0.000 0.468 1078 Q N 0.688 120.532 119.800 0.073 0.000 2.435 1078 Q HA -0.212 4.163 4.340 0.059 0.000 0.312 1078 Q C -0.322 175.700 176.000 0.037 0.000 1.333 1078 Q CA 1.237 57.063 55.803 0.039 0.000 0.883 1078 Q CB -1.350 27.414 28.738 0.043 0.000 1.170 1078 Q HN 0.647 nan 8.270 nan 0.000 0.443 1079 R N -2.777 117.747 120.500 0.041 0.000 2.747 1079 R HA 0.641 5.016 4.340 0.059 0.000 0.272 1079 R C -1.291 174.962 176.300 -0.078 0.000 1.032 1079 R CA -1.030 55.063 56.100 -0.010 0.000 0.896 1079 R CB 0.630 30.901 30.300 -0.048 0.000 1.253 1079 R HN -0.025 nan 8.270 nan 0.000 0.461 1080 W N 0.579 121.770 121.300 -0.182 0.000 2.417 1080 W HA 0.555 5.250 4.660 0.059 0.000 0.317 1080 W C -0.734 175.525 176.519 -0.433 0.000 1.121 1080 W CA -0.176 57.109 57.345 -0.100 0.000 1.208 1080 W CB 1.112 30.520 29.460 -0.087 0.000 1.253 1080 W HN 0.302 nan 8.180 nan 0.000 0.533 1081 F N 1.652 121.761 119.950 0.265 0.000 2.593 1081 F HA 0.421 4.985 4.527 0.061 0.000 0.320 1081 F C 0.127 175.995 175.800 0.114 0.000 1.060 1081 F CA -1.491 56.537 58.000 0.046 0.000 0.940 1081 F CB 1.748 40.656 39.000 -0.154 0.000 1.268 1081 F HN 0.044 nan 8.300 nan 0.000 0.475 1082 K N 1.894 122.347 120.400 0.089 0.000 2.185 1082 K HA 0.546 4.901 4.320 0.059 0.000 0.269 1082 K C -1.887 174.678 176.600 -0.058 0.000 0.987 1082 K CA -0.341 56.082 56.287 0.226 0.000 0.865 1082 K CB 0.703 33.298 32.500 0.159 0.000 1.090 1082 K HN 0.550 nan 8.250 nan 0.000 0.450 1083 F N 3.069 123.167 119.950 0.246 0.000 2.366 1083 F HA 0.178 4.740 4.527 0.059 0.000 0.366 1083 F C -0.162 175.699 175.800 0.101 0.000 1.096 1083 F CA -0.858 57.219 58.000 0.128 0.000 1.060 1083 F CB 1.359 40.411 39.000 0.088 0.000 1.282 1083 F HN 0.466 nan 8.300 nan 0.000 0.450 1084 D N 4.525 125.013 120.400 0.146 0.000 2.479 1084 D HA 0.195 4.870 4.640 0.059 0.000 0.247 1084 D C 0.301 176.635 176.300 0.058 0.000 1.119 1084 D CA 0.038 54.115 54.000 0.128 0.000 0.922 1084 D CB 0.217 41.075 40.800 0.096 0.000 1.014 1084 D HN 0.520 nan 8.370 nan 0.000 0.510 1085 D N 1.063 121.532 120.400 0.116 0.000 3.927 1085 D HA -0.319 4.357 4.640 0.059 0.000 0.142 1085 D C 1.432 177.764 176.300 0.054 0.000 0.830 1085 D CA 1.894 55.958 54.000 0.106 0.000 1.091 1085 D CB -0.891 40.014 40.800 0.176 0.000 0.495 1085 D HN 0.759 nan 8.370 nan 0.000 0.489 1086 H N 1.914 120.949 119.070 -0.058 0.000 2.547 1086 H HA 0.162 4.753 4.556 0.058 0.000 0.272 1086 H C 0.629 175.911 175.328 -0.077 0.000 0.989 1086 H CA 1.114 57.059 56.048 -0.172 0.000 1.214 1086 H CB -0.093 29.278 29.762 -0.652 0.000 1.389 1086 H HN 0.486 nan 8.280 nan 0.000 0.577 1087 E N 1.821 121.745 120.200 -0.460 0.000 2.146 1087 E HA 0.387 4.772 4.350 0.059 0.000 0.282 1087 E C -1.195 175.313 176.600 -0.152 0.000 0.989 1087 E CA -0.608 55.616 56.400 -0.293 0.000 0.799 1087 E CB 1.454 30.926 29.700 -0.379 0.000 1.088 1087 E HN 0.037 nan 8.360 nan 0.000 0.397 1088 V N 4.147 123.980 119.914 -0.135 0.000 2.417 1088 V HA 0.402 4.557 4.120 0.059 0.000 0.291 1088 V C -0.304 175.708 176.094 -0.138 0.000 1.024 1088 V CA -0.534 61.601 62.300 -0.276 0.000 0.861 1088 V CB 1.431 33.036 31.823 -0.362 0.000 0.985 1088 V HN 0.785 nan 8.190 nan 0.000 0.436 1089 S N 1.974 117.613 115.700 -0.101 0.000 2.564 1089 S HA 0.580 5.086 4.470 0.059 0.000 0.274 1089 S C -1.208 173.413 174.600 0.036 0.000 1.124 1089 S CA -1.086 57.112 58.200 -0.002 0.000 0.869 1089 S CB 1.913 65.092 63.200 -0.035 0.000 1.105 1089 S HN 0.558 nan 8.310 nan 0.000 0.472 1090 D N 1.181 121.572 120.400 -0.015 0.000 2.455 1090 D HA 0.338 5.013 4.640 0.059 0.000 0.241 1090 D C -0.290 175.872 176.300 -0.229 0.000 1.138 1090 D CA 0.425 54.268 54.000 -0.262 0.000 0.877 1090 D CB 0.573 41.250 40.800 -0.205 0.000 1.187 1090 D HN 0.618 nan 8.370 nan 0.000 0.451 1091 I N 0.460 120.847 120.570 -0.305 0.000 2.730 1091 I HA 0.175 4.380 4.170 0.059 0.000 0.298 1091 I C -0.158 175.823 176.117 -0.226 0.000 1.089 1091 I CA -0.675 60.468 61.300 -0.262 0.000 1.041 1091 I CB 1.619 39.389 38.000 -0.384 0.000 1.235 1091 I HN 0.357 nan 8.210 nan 0.000 0.423 1092 S N 4.794 120.376 115.700 -0.195 0.000 2.584 1092 S HA 0.189 4.694 4.470 0.059 0.000 0.273 1092 S C 1.199 175.685 174.600 -0.190 0.000 1.311 1092 S CA -0.711 57.400 58.200 -0.148 0.000 1.034 1092 S CB 1.699 64.831 63.200 -0.113 0.000 0.939 1092 S HN 0.512 nan 8.310 nan 0.000 0.513 1093 V N 2.956 122.792 119.914 -0.130 0.000 2.277 1093 V HA -0.283 3.872 4.120 0.059 0.000 0.255 1093 V C 2.865 178.807 176.094 -0.254 0.000 1.074 1093 V CA 2.661 64.841 62.300 -0.200 0.000 1.058 1093 V CB -1.813 29.995 31.823 -0.025 0.000 0.656 1093 V HN 1.083 nan 8.190 nan 0.000 0.449 1094 S N -1.313 114.289 115.700 -0.165 0.000 2.515 1094 S HA -0.082 4.423 4.470 0.059 0.000 0.231 1094 S C 1.817 176.322 174.600 -0.158 0.000 0.987 1094 S CA 1.207 59.320 58.200 -0.146 0.000 0.936 1094 S CB -0.117 63.026 63.200 -0.095 0.000 0.766 1094 S HN 0.501 nan 8.310 nan 0.000 0.528 1095 S N 0.766 116.351 115.700 -0.193 0.000 2.501 1095 S HA 0.172 4.677 4.470 0.059 0.000 0.220 1095 S C 1.728 176.228 174.600 -0.166 0.000 0.997 1095 S CA 0.346 58.446 58.200 -0.166 0.000 0.919 1095 S CB -0.164 62.914 63.200 -0.204 0.000 0.778 1095 S HN 0.417 nan 8.310 nan 0.000 0.523 1096 V N 1.584 121.315 119.914 -0.305 0.000 2.295 1096 V HA -0.082 4.073 4.120 0.059 0.000 0.246 1096 V C 1.301 177.417 176.094 0.037 0.000 1.049 1096 V CA 1.295 63.442 62.300 -0.255 0.000 1.024 1096 V CB -0.310 31.027 31.823 -0.809 0.000 0.648 1096 V HN 0.342 nan 8.190 nan 0.000 0.447 1097 K N 1.470 121.782 120.400 -0.147 0.000 2.349 1097 K HA 0.290 4.645 4.320 0.059 0.000 0.288 1097 K C -0.208 176.352 176.600 -0.068 0.000 1.058 1097 K CA 0.349 56.479 56.287 -0.261 0.000 0.953 1097 K CB 0.504 32.662 32.500 -0.570 0.000 0.997 1097 K HN 0.561 nan 8.250 nan 0.000 0.477 1098 S N 1.074 116.821 115.700 0.079 0.000 2.615 1098 S HA 0.118 4.624 4.470 0.059 0.000 0.269 1098 S C 0.533 175.193 174.600 0.100 0.000 1.161 1098 S CA -0.388 57.863 58.200 0.086 0.000 0.817 1098 S CB 1.169 64.465 63.200 0.159 0.000 1.131 1098 S HN 0.556 nan 8.310 nan 0.000 0.467 1099 S N 0.262 115.991 115.700 0.048 0.000 2.555 1099 S HA 0.117 4.622 4.470 0.059 0.000 0.230 1099 S C 1.696 176.271 174.600 -0.043 0.000 0.978 1099 S CA 0.551 58.763 58.200 0.019 0.000 0.934 1099 S CB -0.754 62.446 63.200 -0.000 0.000 0.766 1099 S HN 1.314 nan 8.310 nan 0.000 0.533 1100 A N 1.357 124.117 122.820 -0.100 0.000 2.119 1100 A HA 0.607 4.962 4.320 0.059 0.000 0.216 1100 A C 1.356 178.834 177.584 -0.177 0.000 1.152 1100 A CA 0.476 52.320 52.037 -0.321 0.000 0.708 1100 A CB -1.038 17.546 19.000 -0.693 0.000 0.805 1100 A HN 0.877 nan 8.150 nan 0.000 0.460 1101 A N -1.130 121.679 122.820 -0.019 0.000 2.566 1101 A HA 0.298 4.654 4.320 0.059 0.000 0.245 1101 A C 0.473 178.082 177.584 0.042 0.000 1.056 1101 A CA 0.548 52.593 52.037 0.014 0.000 0.757 1101 A CB -0.164 18.893 19.000 0.096 0.000 0.979 1101 A HN 0.692 nan 8.150 nan 0.000 0.508 1102 Y N 2.605 122.851 120.300 -0.090 0.000 2.736 1102 Y HA 0.449 5.033 4.550 0.057 0.000 0.272 1102 Y C 0.092 175.965 175.900 -0.045 0.000 1.118 1102 Y CA 0.050 58.120 58.100 -0.050 0.000 1.248 1102 Y CB 0.428 38.939 38.460 0.085 0.000 1.437 1102 Y HN 0.487 nan 8.280 nan 0.000 0.481 1103 I N 2.631 123.127 120.570 -0.124 0.000 2.498 1103 I HA 0.334 4.540 4.170 0.059 0.000 0.290 1103 I C -1.336 174.633 176.117 -0.247 0.000 1.032 1103 I CA -0.788 60.328 61.300 -0.306 0.000 1.073 1103 I CB 2.216 40.002 38.000 -0.357 0.000 1.251 1103 I HN -0.116 nan 8.210 nan 0.000 0.426 1104 L N 5.639 126.606 121.223 -0.427 0.000 2.317 1104 L HA 0.561 4.936 4.340 0.059 0.000 0.281 1104 L C -1.162 175.402 176.870 -0.510 0.000 1.024 1104 L CA -0.484 54.104 54.840 -0.419 0.000 0.810 1104 L CB 1.268 43.029 42.059 -0.497 0.000 1.240 1104 L HN 0.416 nan 8.230 nan 0.000 0.427 1105 F N 1.968 121.593 119.950 -0.543 0.000 2.434 1105 F HA 0.472 5.034 4.527 0.059 0.000 0.355 1105 F C -0.482 174.830 175.800 -0.815 0.000 1.115 1105 F CA -0.532 57.083 58.000 -0.642 0.000 1.010 1105 F CB 1.070 39.482 39.000 -0.980 0.000 1.234 1105 F HN 0.238 nan 8.300 nan 0.000 0.439 1106 Y N 0.887 121.161 120.300 -0.043 0.000 2.468 1106 Y HA 0.609 5.194 4.550 0.059 0.000 0.342 1106 Y C 0.294 176.543 175.900 0.581 0.000 1.021 1106 Y CA -0.841 57.402 58.100 0.239 0.000 1.079 1106 Y CB 2.494 41.031 38.460 0.128 0.000 1.226 1106 Y HN 0.423 nan 8.280 nan 0.000 0.460 1107 T N -0.056 115.014 114.554 0.860 0.000 2.909 1107 T HA 0.360 4.745 4.350 0.059 0.000 0.299 1107 T C 0.159 175.105 174.700 0.410 0.000 1.073 1107 T CA -0.362 62.120 62.100 0.637 0.000 0.999 1107 T CB 0.855 69.982 68.868 0.432 0.000 1.098 1107 T HN 0.657 nan 8.240 nan 0.000 0.477 1108 S N 3.632 119.419 115.700 0.145 0.000 2.557 1108 S HA 0.413 4.919 4.470 0.059 0.000 0.223 1108 S C 0.468 175.053 174.600 -0.026 0.000 0.969 1108 S CA -0.522 57.606 58.200 -0.121 0.000 0.927 1108 S CB -0.376 62.515 63.200 -0.515 0.000 0.806 1108 S HN 0.565 nan 8.310 nan 0.000 0.489 1109 L N 0.000 121.256 121.223 0.055 0.000 2.949 1109 L HA 0.000 4.375 4.340 0.059 0.000 0.249 1109 L CA 0.000 54.880 54.840 0.067 0.000 0.813 1109 L CB 0.000 42.117 42.059 0.096 0.000 0.961 1109 L HN 0.000 nan 8.230 nan 0.000 0.502