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 1t29_1_A DATA FIRST_RESID 1649 DATA SEQUENCE RMSMVVSGLT PEEFMLVYKF ARKHHITLTN LITEETTHVV MKTDAEFVCE DATA SEQUENCE RTLKYFLGIA GGKWVVSYFW VTQSIKERKM LNEHDFEVRG DVVNGRNHQG DATA SEQUENCE PKRARESQDR KIFRGLEICC YGPFTNMPTD QLEWMVQLCG ASVVKELSSF DATA SEQUENCE TLGTGVHPIV VVQPDAWTED NGFHAIGQMC EAPVVTREWV LDSVALYQCQ DATA SEQUENCE ELDTYLIPQI P 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 1649 R HA 0.000 nan 4.340 nan 0.000 0.208 1649 R C 0.000 176.354 176.300 0.091 0.000 0.893 1649 R CA 0.000 56.150 56.100 0.083 0.000 0.921 1649 R CB 0.000 30.340 30.300 0.066 0.000 0.687 1650 M N 1.752 121.417 119.600 0.109 0.000 2.370 1650 M HA -0.210 4.268 4.480 -0.003 0.000 0.552 1650 M C -0.599 175.741 176.300 0.067 0.000 1.277 1650 M CA 1.361 56.702 55.300 0.068 0.000 0.629 1650 M CB -0.598 31.991 32.600 -0.018 0.000 1.825 1650 M HN 0.456 nan 8.290 nan 0.000 0.558 1651 S N 5.320 121.089 115.700 0.115 0.000 2.775 1651 S HA 0.624 5.092 4.470 -0.003 0.000 0.277 1651 S C -0.465 174.240 174.600 0.176 0.000 1.156 1651 S CA -0.859 57.420 58.200 0.131 0.000 1.081 1651 S CB 0.877 64.160 63.200 0.140 0.000 1.054 1651 S HN 0.622 nan 8.310 nan 0.000 0.482 1652 M N 3.322 123.023 119.600 0.168 0.000 2.291 1652 M HA 0.576 5.054 4.480 -0.003 0.000 0.324 1652 M C -0.597 175.843 176.300 0.234 0.000 1.148 1652 M CA -0.504 54.930 55.300 0.223 0.000 1.104 1652 M CB 1.665 34.405 32.600 0.232 0.000 1.483 1652 M HN 0.410 nan 8.290 nan 0.000 0.467 1653 V N 1.742 121.805 119.914 0.249 0.000 3.049 1653 V HA 0.593 4.712 4.120 -0.003 0.000 0.309 1653 V C -1.213 175.027 176.094 0.244 0.000 1.148 1653 V CA -0.676 61.765 62.300 0.234 0.000 0.990 1653 V CB 2.920 34.859 31.823 0.193 0.000 1.039 1653 V HN 0.607 nan 8.190 nan 0.000 0.430 1654 V N 2.816 122.876 119.914 0.244 0.000 2.864 1654 V HA 0.826 4.944 4.120 -0.003 0.000 0.314 1654 V C -0.427 175.751 176.094 0.139 0.000 1.073 1654 V CA -0.280 62.156 62.300 0.226 0.000 0.956 1654 V CB 2.328 34.358 31.823 0.346 0.000 1.023 1654 V HN 0.877 nan 8.190 nan 0.000 0.435 1655 S N 1.725 117.485 115.700 0.100 0.000 2.614 1655 S HA 0.611 5.080 4.470 -0.003 0.000 0.275 1655 S C 0.375 174.980 174.600 0.007 0.000 1.161 1655 S CA 0.534 58.766 58.200 0.054 0.000 0.969 1655 S CB 1.162 64.403 63.200 0.068 0.000 1.059 1655 S HN 2.056 nan 8.310 nan 0.000 0.482 1656 G N 3.045 111.835 108.800 -0.017 0.000 2.159 1656 G HA2 -0.184 3.774 3.960 -0.003 0.000 0.256 1656 G HA3 -0.184 3.774 3.960 -0.003 0.000 0.256 1656 G C -0.136 174.709 174.900 -0.091 0.000 0.977 1656 G CA 0.405 45.475 45.100 -0.050 0.000 0.652 1656 G HN 0.744 nan 8.290 nan 0.000 0.531 1657 L N 1.728 122.899 121.223 -0.087 0.000 2.334 1657 L HA 0.558 4.897 4.340 -0.003 0.000 0.277 1657 L C 1.522 178.343 176.870 -0.082 0.000 1.075 1657 L CA -0.260 54.494 54.840 -0.142 0.000 0.804 1657 L CB 1.309 43.297 42.059 -0.117 0.000 1.174 1657 L HN 0.378 nan 8.230 nan 0.000 0.438 1658 T N -1.015 113.481 114.554 -0.096 0.000 2.788 1658 T HA 0.194 4.543 4.350 -0.003 0.000 0.287 1658 T C -1.886 172.813 174.700 -0.002 0.000 1.007 1658 T CA -1.471 60.598 62.100 -0.051 0.000 1.005 1658 T CB 1.036 69.873 68.868 -0.052 0.000 1.012 1658 T HN 0.343 nan 8.240 nan 0.000 0.530 1659 P HA -0.109 nan 4.420 nan 0.000 0.216 1659 P C 1.529 178.898 177.300 0.115 0.000 1.150 1659 P CA 1.264 64.398 63.100 0.056 0.000 0.837 1659 P CB 0.032 31.738 31.700 0.011 0.000 0.786 1660 E N 1.141 121.373 120.200 0.053 0.000 2.023 1660 E HA -0.251 4.097 4.350 -0.003 0.000 0.196 1660 E C 1.753 178.386 176.600 0.056 0.000 1.003 1660 E CA 1.930 58.358 56.400 0.047 0.000 0.809 1660 E CB -1.098 28.612 29.700 0.017 0.000 0.755 1660 E HN 0.259 nan 8.360 nan 0.000 0.449 1661 E N -0.733 119.467 120.200 0.000 0.000 2.153 1661 E HA -0.150 4.198 4.350 -0.003 0.000 0.194 1661 E C 1.877 178.518 176.600 0.070 0.000 0.988 1661 E CA 0.936 57.305 56.400 -0.052 0.000 0.811 1661 E CB -0.402 29.037 29.700 -0.435 0.000 0.746 1661 E HN 0.345 nan 8.360 nan 0.000 0.466 1662 F N 2.106 122.040 119.950 -0.025 0.000 2.202 1662 F HA -0.199 4.327 4.527 -0.003 0.000 0.301 1662 F C 2.166 178.026 175.800 0.101 0.000 1.082 1662 F CA 1.571 59.593 58.000 0.035 0.000 1.313 1662 F CB -0.161 38.841 39.000 0.004 0.000 1.024 1662 F HN -0.016 nan 8.300 nan 0.000 0.495 1663 M N -1.146 118.469 119.600 0.025 0.000 2.156 1663 M HA -0.080 4.399 4.480 -0.003 0.000 0.264 1663 M C 1.966 178.279 176.300 0.022 0.000 1.067 1663 M CA 1.740 57.039 55.300 -0.001 0.000 1.131 1663 M CB -1.094 31.544 32.600 0.063 0.000 1.368 1663 M HN 0.168 nan 8.290 nan 0.000 0.416 1664 L N 0.832 122.085 121.223 0.051 0.000 2.127 1664 L HA -0.151 4.187 4.340 -0.003 0.000 0.211 1664 L C 2.533 179.421 176.870 0.030 0.000 1.089 1664 L CA 0.810 55.682 54.840 0.053 0.000 0.757 1664 L CB -0.494 41.627 42.059 0.104 0.000 0.899 1664 L HN 0.252 nan 8.230 nan 0.000 0.434 1665 V N -1.451 118.473 119.914 0.016 0.000 2.379 1665 V HA -0.303 3.815 4.120 -0.003 0.000 0.245 1665 V C 2.116 178.200 176.094 -0.016 0.000 1.044 1665 V CA 1.537 63.839 62.300 0.004 0.000 1.036 1665 V CB -0.660 31.152 31.823 -0.020 0.000 0.664 1665 V HN 0.380 nan 8.190 nan 0.000 0.453 1666 Y N 1.476 121.575 120.300 -0.335 0.000 2.165 1666 Y HA -0.281 4.267 4.550 -0.003 0.000 0.286 1666 Y C 2.601 178.406 175.900 -0.158 0.000 1.155 1666 Y CA 2.293 60.209 58.100 -0.307 0.000 1.164 1666 Y CB -0.212 38.029 38.460 -0.365 0.000 0.978 1666 Y HN 0.167 nan 8.280 nan 0.000 0.513 1667 K N -0.825 119.538 120.400 -0.061 0.000 2.147 1667 K HA -0.214 4.104 4.320 -0.003 0.000 0.205 1667 K C 2.060 178.562 176.600 -0.163 0.000 1.049 1667 K CA 1.596 57.806 56.287 -0.127 0.000 0.936 1667 K CB -0.555 31.927 32.500 -0.030 0.000 0.722 1667 K HN 0.399 nan 8.250 nan 0.000 0.446 1668 F N 0.569 120.376 119.950 -0.238 0.000 2.187 1668 F HA 0.050 4.576 4.527 -0.003 0.000 0.295 1668 F C 1.852 177.518 175.800 -0.224 0.000 1.091 1668 F CA 1.166 59.030 58.000 -0.227 0.000 1.308 1668 F CB -0.312 38.548 39.000 -0.232 0.000 1.030 1668 F HN 0.026 nan 8.300 nan 0.000 0.487 1669 A N 0.711 123.390 122.820 -0.234 0.000 1.969 1669 A HA -0.112 4.207 4.320 -0.003 0.000 0.218 1669 A C 2.347 179.664 177.584 -0.446 0.000 1.169 1669 A CA 1.395 53.240 52.037 -0.320 0.000 0.635 1669 A CB -0.790 18.124 19.000 -0.144 0.000 0.810 1669 A HN 0.465 nan 8.150 nan 0.000 0.445 1670 R N -0.029 120.142 120.500 -0.548 0.000 2.075 1670 R HA -0.174 4.164 4.340 -0.003 0.000 0.230 1670 R C 2.336 178.244 176.300 -0.654 0.000 1.140 1670 R CA 2.044 57.776 56.100 -0.614 0.000 0.928 1670 R CB -0.337 29.580 30.300 -0.639 0.000 0.834 1670 R HN 0.518 nan 8.270 nan 0.000 0.429 1671 K N -0.440 119.589 120.400 -0.618 0.000 2.015 1671 K HA -0.214 4.104 4.320 -0.003 0.000 0.216 1671 K C 1.735 177.879 176.600 -0.760 0.000 1.052 1671 K CA 1.997 57.870 56.287 -0.692 0.000 0.937 1671 K CB -0.236 31.802 32.500 -0.770 0.000 0.719 1671 K HN 0.447 nan 8.250 nan 0.000 0.446 1672 H N -0.495 118.249 119.070 -0.543 0.000 2.556 1672 H HA -0.000 4.554 4.556 -0.003 0.000 0.268 1672 H C -0.181 175.001 175.328 -0.244 0.000 0.996 1672 H CA 0.731 56.522 56.048 -0.428 0.000 1.157 1672 H CB -0.179 29.196 29.762 -0.645 0.000 1.355 1672 H HN 0.389 nan 8.280 nan 0.000 0.597 1673 H N -0.789 118.155 119.070 -0.211 0.000 2.748 1673 H HA -0.133 4.422 4.556 -0.003 0.000 0.322 1673 H C 0.037 175.294 175.328 -0.119 0.000 1.208 1673 H CA 0.587 56.544 56.048 -0.151 0.000 1.151 1673 H CB -2.039 27.660 29.762 -0.106 0.000 1.505 1673 H HN 0.358 nan 8.280 nan 0.000 0.429 1674 I N 0.713 121.230 120.570 -0.087 0.000 2.437 1674 I HA 0.108 4.276 4.170 -0.003 0.000 0.298 1674 I C 0.948 177.059 176.117 -0.010 0.000 0.984 1674 I CA -0.480 60.790 61.300 -0.050 0.000 1.214 1674 I CB 1.617 39.562 38.000 -0.092 0.000 1.365 1674 I HN -0.010 nan 8.210 nan 0.000 0.469 1675 T N 6.888 121.465 114.554 0.038 0.000 2.987 1675 T HA 0.236 4.585 4.350 -0.003 0.000 0.288 1675 T C -0.265 174.499 174.700 0.107 0.000 0.981 1675 T CA -0.208 61.935 62.100 0.071 0.000 1.031 1675 T CB -0.329 68.588 68.868 0.082 0.000 0.976 1675 T HN 0.174 nan 8.240 nan 0.000 0.612 1676 L N 4.128 125.424 121.223 0.122 0.000 2.292 1676 L HA 0.741 5.079 4.340 -0.003 0.000 0.284 1676 L C 0.203 177.228 176.870 0.259 0.000 1.065 1676 L CA 0.503 55.456 54.840 0.189 0.000 0.806 1676 L CB 1.439 43.595 42.059 0.161 0.000 1.175 1676 L HN 0.544 nan 8.230 nan 0.000 0.431 1677 T N 2.288 117.013 114.554 0.285 0.000 2.731 1677 T HA 0.368 4.717 4.350 -0.003 0.000 0.300 1677 T C 0.408 175.246 174.700 0.230 0.000 1.283 1677 T CA -0.203 62.052 62.100 0.258 0.000 1.005 1677 T CB 1.003 69.974 68.868 0.171 0.000 1.420 1677 T HN 0.717 nan 8.240 nan 0.000 0.503 1678 N N 0.564 119.337 118.700 0.121 0.000 2.336 1678 N HA 0.123 4.861 4.740 -0.003 0.000 0.177 1678 N C 0.469 176.019 175.510 0.068 0.000 1.018 1678 N CA 0.361 53.435 53.050 0.040 0.000 0.878 1678 N CB 0.055 38.516 38.487 -0.044 0.000 0.997 1678 N HN 0.450 nan 8.380 nan 0.000 0.433 1679 L N 1.760 123.031 121.223 0.081 0.000 2.312 1679 L HA 0.432 4.770 4.340 -0.003 0.000 0.281 1679 L C 0.143 177.091 176.870 0.129 0.000 1.070 1679 L CA -0.722 54.173 54.840 0.092 0.000 0.805 1679 L CB 1.779 43.880 42.059 0.070 0.000 1.174 1679 L HN 0.051 nan 8.230 nan 0.000 0.434 1680 I N 3.023 123.688 120.570 0.158 0.000 2.352 1680 I HA 0.258 4.426 4.170 -0.003 0.000 0.290 1680 I C 0.590 176.865 176.117 0.264 0.000 1.036 1680 I CA 0.254 61.675 61.300 0.201 0.000 1.336 1680 I CB 0.983 39.104 38.000 0.202 0.000 1.407 1680 I HN 0.843 nan 8.210 nan 0.000 0.497 1681 T N 1.819 116.522 114.554 0.247 0.000 2.768 1681 T HA 0.526 4.874 4.350 -0.003 0.000 0.268 1681 T C 1.011 175.927 174.700 0.360 0.000 0.969 1681 T CA 0.143 62.399 62.100 0.260 0.000 1.008 1681 T CB 1.053 70.002 68.868 0.134 0.000 1.371 1681 T HN 0.502 nan 8.240 nan 0.000 0.587 1682 E N -0.250 120.124 120.200 0.290 0.000 2.285 1682 E HA 0.057 4.405 4.350 -0.003 0.000 0.194 1682 E C 1.624 178.333 176.600 0.182 0.000 0.997 1682 E CA 1.053 57.632 56.400 0.299 0.000 0.845 1682 E CB -0.890 28.955 29.700 0.241 0.000 0.782 1682 E HN 0.855 nan 8.360 nan 0.000 0.491 1683 E N 0.224 120.513 120.200 0.148 0.000 2.481 1683 E HA 0.085 4.433 4.350 -0.003 0.000 0.195 1683 E C 0.508 177.192 176.600 0.139 0.000 1.047 1683 E CA 0.361 56.834 56.400 0.122 0.000 0.867 1683 E CB 0.396 30.156 29.700 0.101 0.000 0.858 1683 E HN 0.293 nan 8.360 nan 0.000 0.513 1684 T N 0.570 115.219 114.554 0.159 0.000 2.916 1684 T HA 0.068 4.416 4.350 -0.003 0.000 0.303 1684 T C 1.284 176.091 174.700 0.179 0.000 1.025 1684 T CA 0.689 62.894 62.100 0.175 0.000 1.142 1684 T CB 1.119 70.094 68.868 0.178 0.000 0.947 1684 T HN 0.305 nan 8.240 nan 0.000 0.544 1685 T N -0.330 114.382 114.554 0.262 0.000 2.978 1685 T HA 0.165 4.513 4.350 -0.003 0.000 0.248 1685 T C 0.192 175.109 174.700 0.362 0.000 1.018 1685 T CA 0.052 62.345 62.100 0.322 0.000 1.026 1685 T CB 0.089 69.232 68.868 0.459 0.000 1.032 1685 T HN 0.582 nan 8.240 nan 0.000 0.485 1686 H N -0.060 119.109 119.070 0.165 0.000 2.679 1686 H HA 0.738 5.293 4.556 -0.003 0.000 0.360 1686 H C -1.355 174.058 175.328 0.140 0.000 1.105 1686 H CA -1.062 55.081 56.048 0.158 0.000 1.196 1686 H CB 2.050 31.900 29.762 0.147 0.000 1.636 1686 H HN 0.008 nan 8.280 nan 0.000 0.531 1687 V N 3.780 123.821 119.914 0.211 0.000 2.350 1687 V HA 0.225 4.343 4.120 -0.003 0.000 0.285 1687 V C -0.413 175.784 176.094 0.171 0.000 1.014 1687 V CA -0.751 61.651 62.300 0.171 0.000 0.831 1687 V CB 1.449 33.336 31.823 0.107 0.000 1.000 1687 V HN 0.543 nan 8.190 nan 0.000 0.433 1688 V N 6.443 126.480 119.914 0.206 0.000 2.385 1688 V HA 0.418 4.536 4.120 -0.003 0.000 0.269 1688 V C 0.254 176.445 176.094 0.162 0.000 1.043 1688 V CA -0.293 62.128 62.300 0.203 0.000 0.906 1688 V CB 1.155 33.138 31.823 0.268 0.000 0.995 1688 V HN 0.689 nan 8.190 nan 0.000 0.467 1689 M N 4.035 123.713 119.600 0.131 0.000 2.300 1689 M HA 0.458 4.937 4.480 -0.003 0.000 0.348 1689 M C -0.208 176.132 176.300 0.068 0.000 1.151 1689 M CA -1.193 54.160 55.300 0.089 0.000 1.046 1689 M CB 1.389 34.040 32.600 0.084 0.000 1.647 1689 M HN 0.498 nan 8.290 nan 0.000 0.451 1690 K N 2.684 123.083 120.400 -0.001 0.000 2.368 1690 K HA 0.326 4.644 4.320 -0.003 0.000 0.282 1690 K C -0.320 176.280 176.600 0.001 0.000 1.035 1690 K CA 0.259 56.511 56.287 -0.058 0.000 0.973 1690 K CB 0.461 32.887 32.500 -0.122 0.000 0.957 1690 K HN 0.881 nan 8.250 nan 0.000 0.474 1691 T N 0.138 114.722 114.554 0.049 0.000 2.778 1691 T HA 0.489 4.837 4.350 -0.003 0.000 0.293 1691 T C -0.706 174.143 174.700 0.248 0.000 1.144 1691 T CA -0.910 61.286 62.100 0.159 0.000 1.010 1691 T CB 0.985 70.040 68.868 0.310 0.000 1.325 1691 T HN 0.583 nan 8.240 nan 0.000 0.515 1692 D N -0.012 120.550 120.400 0.271 0.000 2.466 1692 D HA 0.531 5.169 4.640 -0.003 0.000 0.262 1692 D C 1.634 178.183 176.300 0.416 0.000 1.177 1692 D CA -0.355 53.815 54.000 0.284 0.000 1.035 1692 D CB 0.207 41.088 40.800 0.134 0.000 1.105 1692 D HN 0.744 nan 8.370 nan 0.000 0.551 1693 A N -0.642 122.307 122.820 0.215 0.000 2.131 1693 A HA -0.181 4.137 4.320 -0.003 0.000 0.220 1693 A C 1.420 178.813 177.584 -0.320 0.000 1.158 1693 A CA 1.201 53.180 52.037 -0.097 0.000 0.665 1693 A CB -0.725 18.180 19.000 -0.157 0.000 0.795 1693 A HN 0.637 nan 8.150 nan 0.000 0.460 1694 E N -1.602 118.495 120.200 -0.172 0.000 2.465 1694 E HA 0.297 4.645 4.350 -0.003 0.000 0.195 1694 E C -0.640 175.877 176.600 -0.138 0.000 1.028 1694 E CA -0.484 55.739 56.400 -0.294 0.000 0.899 1694 E CB -0.268 29.343 29.700 -0.148 0.000 1.032 1694 E HN 0.620 nan 8.360 nan 0.000 0.468 1695 F N -0.185 119.823 119.950 0.097 0.000 3.080 1695 F HA -0.229 4.296 4.527 -0.003 0.000 0.292 1695 F C -0.167 175.665 175.800 0.054 0.000 0.891 1695 F CA -0.496 57.575 58.000 0.119 0.000 1.086 1695 F CB -1.647 37.403 39.000 0.083 0.000 1.095 1695 F HN -0.073 nan 8.300 nan 0.000 0.633 1696 V N 0.546 120.576 119.914 0.194 0.000 2.435 1696 V HA 0.504 4.622 4.120 -0.003 0.000 0.290 1696 V C 0.604 176.717 176.094 0.031 0.000 1.030 1696 V CA -0.463 61.876 62.300 0.066 0.000 0.881 1696 V CB 1.626 33.462 31.823 0.022 0.000 0.983 1696 V HN 0.467 nan 8.190 nan 0.000 0.445 1697 C N 2.622 121.877 119.300 -0.075 0.000 2.967 1697 C HA 0.794 5.252 4.460 -0.003 0.000 0.372 1697 C C -0.146 174.696 174.990 -0.247 0.000 1.455 1697 C CA -0.926 58.003 59.018 -0.149 0.000 1.638 1697 C CB 1.349 28.967 27.740 -0.204 0.000 2.096 1697 C HN 0.849 nan 8.230 nan 0.000 0.466 1698 E N -0.126 119.926 120.200 -0.247 0.000 2.250 1698 E HA 0.407 4.755 4.350 -0.003 0.000 0.269 1698 E C -0.771 175.585 176.600 -0.407 0.000 1.018 1698 E CA -0.511 55.751 56.400 -0.230 0.000 0.873 1698 E CB 0.991 30.622 29.700 -0.115 0.000 1.134 1698 E HN 0.492 nan 8.360 nan 0.000 0.403 1699 R N 1.282 121.584 120.500 -0.329 0.000 2.220 1699 R HA 0.159 4.497 4.340 -0.003 0.000 0.340 1699 R C 0.050 176.258 176.300 -0.152 0.000 1.076 1699 R CA -0.106 55.748 56.100 -0.409 0.000 0.920 1699 R CB 0.317 30.478 30.300 -0.232 0.000 1.062 1699 R HN 0.492 nan 8.270 nan 0.000 0.469 1700 T N -0.776 113.703 114.554 -0.126 0.000 2.938 1700 T HA 0.200 4.548 4.350 -0.003 0.000 0.285 1700 T C 0.924 175.731 174.700 0.178 0.000 1.028 1700 T CA -1.022 61.113 62.100 0.058 0.000 1.005 1700 T CB 1.102 69.997 68.868 0.043 0.000 1.157 1700 T HN 0.316 nan 8.240 nan 0.000 0.550 1701 L N 1.021 122.394 121.223 0.251 0.000 2.012 1701 L HA 0.030 4.368 4.340 -0.003 0.000 0.210 1701 L C 2.486 179.500 176.870 0.239 0.000 1.073 1701 L CA 1.869 56.899 54.840 0.317 0.000 0.748 1701 L CB -1.078 41.110 42.059 0.216 0.000 0.891 1701 L HN 0.781 nan 8.230 nan 0.000 0.431 1702 K N -1.747 118.751 120.400 0.164 0.000 2.103 1702 K HA -0.256 4.063 4.320 -0.003 0.000 0.207 1702 K C 2.129 178.793 176.600 0.107 0.000 1.048 1702 K CA 1.858 58.222 56.287 0.129 0.000 0.930 1702 K CB -0.553 32.019 32.500 0.121 0.000 0.716 1702 K HN 0.395 nan 8.250 nan 0.000 0.444 1703 Y N 0.808 121.067 120.300 -0.069 0.000 2.145 1703 Y HA -0.237 4.311 4.550 -0.003 0.000 0.286 1703 Y C 1.780 177.577 175.900 -0.173 0.000 1.145 1703 Y CA 1.471 59.468 58.100 -0.171 0.000 1.148 1703 Y CB -0.514 37.751 38.460 -0.325 0.000 0.981 1703 Y HN -0.061 nan 8.280 nan 0.000 0.507 1704 F N -0.258 119.682 119.950 -0.017 0.000 2.134 1704 F HA -0.254 4.271 4.527 -0.003 0.000 0.299 1704 F C 2.256 177.934 175.800 -0.203 0.000 1.097 1704 F CA 1.366 59.277 58.000 -0.148 0.000 1.264 1704 F CB -0.482 38.502 39.000 -0.026 0.000 1.001 1704 F HN 0.027 nan 8.300 nan 0.000 0.479 1705 L N -0.653 120.588 121.223 0.031 0.000 2.156 1705 L HA -0.079 4.259 4.340 -0.003 0.000 0.208 1705 L C 2.758 179.506 176.870 -0.203 0.000 1.095 1705 L CA 1.088 55.838 54.840 -0.150 0.000 0.770 1705 L CB -1.307 40.675 42.059 -0.129 0.000 0.914 1705 L HN 0.223 nan 8.230 nan 0.000 0.439 1706 G N 0.532 109.246 108.800 -0.142 0.000 2.421 1706 G HA2 -0.206 3.752 3.960 -0.003 0.000 0.216 1706 G HA3 -0.206 3.752 3.960 -0.003 0.000 0.216 1706 G C 1.513 176.268 174.900 -0.240 0.000 1.171 1706 G CA 0.434 45.443 45.100 -0.153 0.000 0.775 1706 G HN 0.099 nan 8.290 nan 0.000 0.543 1707 I N 2.050 122.439 120.570 -0.301 0.000 2.113 1707 I HA -0.127 4.042 4.170 -0.003 0.000 0.238 1707 I C 3.332 179.261 176.117 -0.313 0.000 1.070 1707 I CA 1.174 62.270 61.300 -0.340 0.000 1.332 1707 I CB -1.505 36.274 38.000 -0.370 0.000 1.044 1707 I HN 0.261 nan 8.210 nan 0.000 0.402 1708 A N 0.768 123.451 122.820 -0.228 0.000 1.948 1708 A HA -0.169 4.149 4.320 -0.003 0.000 0.220 1708 A C 2.328 179.756 177.584 -0.261 0.000 1.177 1708 A CA 2.096 54.014 52.037 -0.199 0.000 0.636 1708 A CB -1.355 17.515 19.000 -0.217 0.000 0.815 1708 A HN 0.498 nan 8.150 nan 0.000 0.449 1709 G N -2.119 106.502 108.800 -0.299 0.000 2.985 1709 G HA2 0.369 4.327 3.960 -0.003 0.000 0.209 1709 G HA3 0.369 4.327 3.960 -0.003 0.000 0.209 1709 G C 1.126 175.872 174.900 -0.256 0.000 1.165 1709 G CA 0.510 45.450 45.100 -0.266 0.000 0.776 1709 G HN 1.655 nan 8.290 nan 0.000 0.541 1710 G N 0.154 108.756 108.800 -0.330 0.000 2.221 1710 G HA2 -0.285 3.674 3.960 -0.003 0.000 0.265 1710 G HA3 -0.285 3.674 3.960 -0.003 0.000 0.265 1710 G C 0.424 175.090 174.900 -0.389 0.000 1.041 1710 G CA 0.634 45.499 45.100 -0.391 0.000 0.807 1710 G HN 0.627 nan 8.290 nan 0.000 0.502 1711 K N -1.612 118.592 120.400 -0.326 0.000 2.179 1711 K HA 0.448 4.767 4.320 -0.003 0.000 0.238 1711 K C -0.028 176.345 176.600 -0.378 0.000 1.033 1711 K CA -0.853 55.255 56.287 -0.297 0.000 0.926 1711 K CB 0.835 33.255 32.500 -0.133 0.000 1.151 1711 K HN 0.181 nan 8.250 nan 0.000 0.492 1712 W N 1.140 122.226 121.300 -0.356 0.000 2.388 1712 W HA 0.211 4.870 4.660 -0.003 0.000 0.308 1712 W C -0.613 175.734 176.519 -0.286 0.000 1.263 1712 W CA -0.595 56.491 57.345 -0.431 0.000 1.286 1712 W CB 0.741 29.704 29.460 -0.829 0.000 1.294 1712 W HN 0.041 nan 8.180 nan 0.000 0.493 1713 V N 6.483 126.414 119.914 0.029 0.000 2.294 1713 V HA 0.307 4.425 4.120 -0.003 0.000 0.272 1713 V C -0.104 176.016 176.094 0.043 0.000 1.027 1713 V CA -0.771 61.548 62.300 0.032 0.000 0.823 1713 V CB 0.399 32.215 31.823 -0.011 0.000 1.030 1713 V HN 0.247 nan 8.190 nan 0.000 0.457 1714 V N 3.116 123.032 119.914 0.003 0.000 2.769 1714 V HA 0.499 4.617 4.120 -0.003 0.000 0.312 1714 V C 0.458 176.537 176.094 -0.024 0.000 1.061 1714 V CA -0.592 61.654 62.300 -0.091 0.000 0.931 1714 V CB 2.336 33.949 31.823 -0.350 0.000 1.010 1714 V HN 0.785 nan 8.190 nan 0.000 0.433 1715 S N 1.726 117.370 115.700 -0.093 0.000 2.572 1715 S HA 0.058 4.527 4.470 -0.003 0.000 0.279 1715 S C 0.817 175.465 174.600 0.081 0.000 1.341 1715 S CA 0.040 58.245 58.200 0.009 0.000 1.043 1715 S CB 0.113 63.264 63.200 -0.082 0.000 0.887 1715 S HN 0.775 nan 8.310 nan 0.000 0.516 1716 Y N 4.607 124.867 120.300 -0.068 0.000 2.569 1716 Y HA -0.087 4.461 4.550 -0.003 0.000 0.293 1716 Y C 1.057 176.840 175.900 -0.194 0.000 1.144 1716 Y CA 1.382 59.394 58.100 -0.146 0.000 1.321 1716 Y CB -0.344 37.983 38.460 -0.221 0.000 0.982 1716 Y HN 0.795 nan 8.280 nan 0.000 0.558 1717 F N -1.477 118.439 119.950 -0.057 0.000 2.451 1717 F HA -0.153 4.373 4.527 -0.003 0.000 0.299 1717 F C 1.949 177.512 175.800 -0.395 0.000 1.101 1717 F CA 0.746 58.688 58.000 -0.095 0.000 1.436 1717 F CB -0.422 38.788 39.000 0.350 0.000 1.074 1717 F HN 0.316 nan 8.300 nan 0.000 0.553 1718 W N 0.487 121.402 121.300 -0.641 0.000 2.363 1718 W HA -0.160 4.499 4.660 -0.002 0.000 0.296 1718 W C 1.870 177.804 176.519 -0.976 0.000 1.212 1718 W CA 1.488 58.097 57.345 -1.227 0.000 1.260 1718 W CB -0.690 28.298 29.460 -0.786 0.000 1.131 1718 W HN -0.204 nan 8.180 nan 0.000 0.530 1719 V N 1.142 120.470 119.914 -0.977 0.000 2.255 1719 V HA -0.311 3.807 4.120 -0.003 0.000 0.243 1719 V C 2.666 178.211 176.094 -0.915 0.000 1.038 1719 V CA 2.935 64.391 62.300 -1.405 0.000 1.008 1719 V CB -1.677 29.406 31.823 -1.233 0.000 0.645 1719 V HN 0.376 nan 8.190 nan 0.000 0.449 1720 T N -1.133 112.955 114.554 -0.777 0.000 2.699 1720 T HA -0.380 3.969 4.350 -0.003 0.000 0.268 1720 T C 1.853 176.401 174.700 -0.253 0.000 1.036 1720 T CA 2.206 64.043 62.100 -0.438 0.000 1.147 1720 T CB -0.476 68.199 68.868 -0.322 0.000 0.862 1720 T HN 0.492 nan 8.240 nan 0.000 0.446 1721 Q N 0.611 120.272 119.800 -0.231 0.000 2.119 1721 Q HA -0.055 4.283 4.340 -0.003 0.000 0.201 1721 Q C 2.558 178.453 176.000 -0.176 0.000 0.972 1721 Q CA 1.435 57.171 55.803 -0.113 0.000 0.847 1721 Q CB -0.234 28.522 28.738 0.031 0.000 0.903 1721 Q HN 0.585 nan 8.270 nan 0.000 0.433 1722 S N 0.542 116.027 115.700 -0.358 0.000 2.348 1722 S HA -0.123 4.346 4.470 -0.003 0.000 0.221 1722 S C 1.802 176.334 174.600 -0.115 0.000 1.033 1722 S CA 1.032 59.074 58.200 -0.263 0.000 1.010 1722 S CB -0.244 62.706 63.200 -0.417 0.000 0.891 1722 S HN 0.395 nan 8.310 nan 0.000 0.442 1723 I N 2.029 122.516 120.570 -0.139 0.000 2.300 1723 I HA -0.223 3.946 4.170 -0.003 0.000 0.252 1723 I C 2.325 178.414 176.117 -0.047 0.000 1.119 1723 I CA 1.504 62.772 61.300 -0.052 0.000 1.384 1723 I CB -0.933 37.007 38.000 -0.099 0.000 1.062 1723 I HN 0.362 nan 8.210 nan 0.000 0.426 1724 K N 1.232 121.594 120.400 -0.062 0.000 2.062 1724 K HA -0.122 4.196 4.320 -0.003 0.000 0.205 1724 K C 1.248 177.839 176.600 -0.015 0.000 1.051 1724 K CA 1.129 57.398 56.287 -0.030 0.000 0.941 1724 K CB 0.092 32.580 32.500 -0.019 0.000 0.719 1724 K HN 0.343 nan 8.250 nan 0.000 0.440 1725 E N 0.876 121.066 120.200 -0.016 0.000 2.394 1725 E HA 0.069 4.417 4.350 -0.003 0.000 0.191 1725 E C -0.439 176.162 176.600 0.002 0.000 1.044 1725 E CA -0.242 56.157 56.400 -0.001 0.000 0.939 1725 E CB 0.475 30.182 29.700 0.011 0.000 1.089 1725 E HN 0.194 nan 8.360 nan 0.000 0.456 1726 R N 0.851 121.351 120.500 0.000 0.000 3.952 1726 R HA -0.232 4.107 4.340 -0.003 0.000 0.310 1726 R C 0.176 176.500 176.300 0.041 0.000 1.248 1726 R CA 1.387 57.492 56.100 0.010 0.000 0.912 1726 R CB -2.450 27.846 30.300 -0.006 0.000 1.290 1726 R HN 0.404 nan 8.270 nan 0.000 0.549 1727 K N -0.463 119.957 120.400 0.033 0.000 2.468 1727 K HA 0.454 4.773 4.320 -0.003 0.000 0.252 1727 K C -0.405 176.161 176.600 -0.057 0.000 0.932 1727 K CA -0.894 55.407 56.287 0.024 0.000 0.794 1727 K CB 1.753 34.261 32.500 0.014 0.000 1.241 1727 K HN 0.001 nan 8.250 nan 0.000 0.428 1728 M N 5.805 125.291 119.600 -0.190 0.000 2.364 1728 M HA 0.120 4.598 4.480 -0.003 0.000 0.342 1728 M C -0.897 175.346 176.300 -0.096 0.000 1.601 1728 M CA -0.242 54.866 55.300 -0.319 0.000 1.156 1728 M CB 0.109 32.352 32.600 -0.596 0.000 1.912 1728 M HN 0.608 nan 8.290 nan 0.000 0.460 1729 L N 3.986 125.169 121.223 -0.067 0.000 2.479 1729 L HA 0.227 4.566 4.340 -0.003 0.000 0.248 1729 L C 0.688 177.759 176.870 0.334 0.000 1.205 1729 L CA -0.820 54.104 54.840 0.139 0.000 0.817 1729 L CB 0.109 42.263 42.059 0.159 0.000 1.162 1729 L HN 0.638 nan 8.230 nan 0.000 0.486 1730 N N 0.749 119.631 118.700 0.303 0.000 2.470 1730 N HA 0.019 4.757 4.740 -0.003 0.000 0.268 1730 N C 0.560 176.097 175.510 0.044 0.000 1.136 1730 N CA -0.050 53.120 53.050 0.200 0.000 0.961 1730 N CB 1.452 40.104 38.487 0.275 0.000 1.067 1730 N HN 0.502 nan 8.380 nan 0.000 0.468 1731 E N 0.690 120.635 120.200 -0.426 0.000 2.118 1731 E HA -0.260 4.088 4.350 -0.003 0.000 0.195 1731 E C 1.493 177.728 176.600 -0.609 0.000 0.992 1731 E CA 1.478 57.250 56.400 -1.047 0.000 0.804 1731 E CB -0.259 28.186 29.700 -2.092 0.000 0.741 1731 E HN 0.752 nan 8.360 nan 0.000 0.458 1732 H N 0.210 119.025 119.070 -0.426 0.000 2.422 1732 H HA -0.082 4.472 4.556 -0.003 0.000 0.298 1732 H C 1.102 176.430 175.328 0.001 0.000 1.098 1732 H CA 1.681 57.733 56.048 0.006 0.000 1.315 1732 H CB -0.123 29.713 29.762 0.124 0.000 1.382 1732 H HN 0.020 nan 8.280 nan 0.000 0.523 1733 D N -0.359 119.559 120.400 -0.803 0.000 2.378 1733 D HA -0.063 4.575 4.640 -0.003 0.000 0.222 1733 D C 0.040 175.932 176.300 -0.681 0.000 0.980 1733 D CA 0.713 54.267 54.000 -0.743 0.000 0.907 1733 D CB 0.050 40.492 40.800 -0.596 0.000 0.899 1733 D HN 0.526 nan 8.370 nan 0.000 0.527 1734 F N -0.009 119.730 119.950 -0.351 0.000 2.859 1734 F HA 0.182 4.707 4.527 -0.003 0.000 0.324 1734 F C 0.680 176.102 175.800 -0.630 0.000 1.158 1734 F CA -0.753 56.874 58.000 -0.621 0.000 1.147 1734 F CB 0.295 39.034 39.000 -0.435 0.000 1.137 1734 F HN -0.293 nan 8.300 nan 0.000 0.516 1735 E N 1.633 121.728 120.200 -0.175 0.000 2.384 1735 E HA 0.185 4.533 4.350 -0.003 0.000 0.266 1735 E C -0.032 176.546 176.600 -0.036 0.000 1.012 1735 E CA -0.205 56.173 56.400 -0.037 0.000 0.901 1735 E CB 1.035 30.815 29.700 0.133 0.000 0.967 1735 E HN -0.063 nan 8.360 nan 0.000 0.435 1736 V N 5.975 125.899 119.914 0.016 0.000 2.557 1736 V HA -0.101 4.017 4.120 -0.003 0.000 0.301 1736 V C 1.389 177.547 176.094 0.107 0.000 1.026 1736 V CA 0.873 63.233 62.300 0.099 0.000 1.137 1736 V CB 0.449 32.373 31.823 0.169 0.000 0.917 1736 V HN 0.778 nan 8.190 nan 0.000 0.484 1737 R N 3.001 123.573 120.500 0.120 0.000 2.254 1737 R HA 0.366 4.705 4.340 -0.003 0.000 0.195 1737 R C 0.873 177.049 176.300 -0.206 0.000 0.957 1737 R CA 0.637 56.751 56.100 0.024 0.000 1.024 1737 R CB 0.450 30.795 30.300 0.074 0.000 0.952 1737 R HN 0.901 nan 8.270 nan 0.000 0.484 1738 G N 0.497 109.159 108.800 -0.231 0.000 2.325 1738 G HA2 0.173 4.131 3.960 -0.003 0.000 0.295 1738 G HA3 0.173 4.131 3.960 -0.003 0.000 0.295 1738 G C -2.035 172.778 174.900 -0.145 0.000 1.274 1738 G CA -0.591 44.149 45.100 -0.601 0.000 0.857 1738 G HN 0.198 nan 8.290 nan 0.000 0.499 1739 D N -2.836 117.552 120.400 -0.019 0.000 2.652 1739 D HA 0.480 5.118 4.640 -0.003 0.000 0.285 1739 D C 1.129 177.430 176.300 0.002 0.000 1.173 1739 D CA 0.071 54.042 54.000 -0.049 0.000 0.981 1739 D CB 1.406 42.114 40.800 -0.153 0.000 1.440 1739 D HN 1.157 nan 8.370 nan 0.000 0.485 1740 V N -1.461 118.434 119.914 -0.031 0.000 3.444 1740 V HA 0.047 4.165 4.120 -0.003 0.000 0.271 1740 V C 0.794 176.915 176.094 0.044 0.000 1.188 1740 V CA 0.949 63.253 62.300 0.006 0.000 1.168 1740 V CB -0.717 31.101 31.823 -0.008 0.000 0.810 1740 V HN 0.508 nan 8.190 nan 0.000 0.500 1741 V N 0.219 120.177 119.914 0.072 0.000 2.854 1741 V HA 0.176 4.294 4.120 -0.003 0.000 0.236 1741 V C 2.013 178.189 176.094 0.136 0.000 1.157 1741 V CA 1.154 63.517 62.300 0.105 0.000 1.187 1741 V CB -0.407 31.491 31.823 0.126 0.000 0.949 1741 V HN 0.486 nan 8.190 nan 0.000 0.488 1742 N N 0.739 119.548 118.700 0.182 0.000 2.353 1742 N HA 0.281 5.019 4.740 -0.003 0.000 0.185 1742 N C 0.704 176.376 175.510 0.270 0.000 1.098 1742 N CA 1.141 54.304 53.050 0.188 0.000 0.872 1742 N CB 1.320 39.869 38.487 0.103 0.000 0.970 1742 N HN 0.574 nan 8.380 nan 0.000 0.467 1743 G N 0.477 109.448 108.800 0.284 0.000 2.306 1743 G HA2 -0.054 3.904 3.960 -0.003 0.000 0.340 1743 G HA3 -0.054 3.904 3.960 -0.003 0.000 0.340 1743 G C 0.057 175.009 174.900 0.085 0.000 1.630 1743 G CA -0.807 44.423 45.100 0.218 0.000 0.937 1743 G HN 0.048 nan 8.290 nan 0.000 0.693 1744 R N 0.466 120.975 120.500 0.015 0.000 2.240 1744 R HA 0.097 4.435 4.340 -0.003 0.000 0.203 1744 R C 1.037 177.276 176.300 -0.101 0.000 1.011 1744 R CA 0.955 57.027 56.100 -0.046 0.000 1.007 1744 R CB 0.377 30.667 30.300 -0.017 0.000 0.911 1744 R HN 0.505 nan 8.270 nan 0.000 0.468 1745 N N 0.631 119.281 118.700 -0.084 0.000 2.536 1745 N HA 0.000 4.739 4.740 -0.003 0.000 0.286 1745 N C 0.437 175.931 175.510 -0.026 0.000 1.577 1745 N CA -0.102 52.906 53.050 -0.071 0.000 0.883 1745 N CB 0.368 38.845 38.487 -0.017 0.000 1.390 1745 N HN 0.234 nan 8.380 nan 0.000 0.491 1746 H N 0.044 119.151 119.070 0.062 0.000 2.524 1746 H HA 0.124 4.679 4.556 -0.003 0.000 0.282 1746 H C 0.467 175.827 175.328 0.052 0.000 1.016 1746 H CA 0.913 56.995 56.048 0.057 0.000 1.270 1746 H CB 0.067 29.870 29.762 0.067 0.000 1.394 1746 H HN 0.121 nan 8.280 nan 0.000 0.568 1747 Q N -0.436 119.444 119.800 0.132 0.000 2.494 1747 Q HA -0.188 4.151 4.340 -0.003 0.000 0.266 1747 Q C 1.591 177.720 176.000 0.214 0.000 1.053 1747 Q CA 0.762 56.648 55.803 0.139 0.000 1.029 1747 Q CB -2.160 26.631 28.738 0.088 0.000 1.423 1747 Q HN 0.800 nan 8.270 nan 0.000 0.516 1748 G N 1.096 110.185 108.800 0.482 0.000 2.476 1748 G HA2 -0.199 3.759 3.960 -0.003 0.000 0.218 1748 G HA3 -0.199 3.759 3.960 -0.003 0.000 0.218 1748 G C -0.969 173.944 174.900 0.023 0.000 1.164 1748 G CA 1.260 46.488 45.100 0.213 0.000 0.768 1748 G HN 0.381 nan 8.290 nan 0.000 0.560 1749 P HA -0.113 nan 4.420 nan 0.000 0.212 1749 P C 1.784 178.967 177.300 -0.195 0.000 1.178 1749 P CA 1.818 64.839 63.100 -0.132 0.000 0.915 1749 P CB -0.096 31.572 31.700 -0.054 0.000 0.788 1750 K N -0.249 120.084 120.400 -0.111 0.000 2.160 1750 K HA -0.214 4.104 4.320 -0.003 0.000 0.206 1750 K C 2.335 178.837 176.600 -0.163 0.000 1.047 1750 K CA 1.359 57.565 56.287 -0.135 0.000 0.930 1750 K CB -0.227 32.253 32.500 -0.035 0.000 0.720 1750 K HN -0.146 nan 8.250 nan 0.000 0.450 1751 R N -0.095 120.336 120.500 -0.115 0.000 2.092 1751 R HA -0.074 4.264 4.340 -0.003 0.000 0.231 1751 R C 2.110 178.239 176.300 -0.284 0.000 1.119 1751 R CA 1.184 57.227 56.100 -0.096 0.000 0.970 1751 R CB -0.246 30.076 30.300 0.036 0.000 0.864 1751 R HN 0.284 nan 8.270 nan 0.000 0.440 1752 A N 1.333 123.814 122.820 -0.565 0.000 1.877 1752 A HA -0.162 4.156 4.320 -0.003 0.000 0.216 1752 A C 2.159 179.317 177.584 -0.711 0.000 1.186 1752 A CA 1.321 52.635 52.037 -1.205 0.000 0.620 1752 A CB -0.436 17.909 19.000 -1.091 0.000 0.822 1752 A HN 0.339 nan 8.150 nan 0.000 0.443 1753 R N -0.252 119.941 120.500 -0.512 0.000 2.081 1753 R HA -0.129 4.209 4.340 -0.003 0.000 0.235 1753 R C 1.609 177.716 176.300 -0.321 0.000 1.131 1753 R CA 1.632 57.466 56.100 -0.444 0.000 0.960 1753 R CB -0.316 29.671 30.300 -0.521 0.000 0.856 1753 R HN 0.658 nan 8.270 nan 0.000 0.436 1754 E N -0.219 119.827 120.200 -0.257 0.000 2.489 1754 E HA 0.039 4.388 4.350 -0.003 0.000 0.193 1754 E C 0.377 176.905 176.600 -0.120 0.000 1.057 1754 E CA 0.162 56.465 56.400 -0.162 0.000 0.866 1754 E CB 0.560 30.191 29.700 -0.114 0.000 0.916 1754 E HN 0.087 nan 8.360 nan 0.000 0.500 1755 S N 0.528 116.137 115.700 -0.151 0.000 2.749 1755 S HA 0.070 4.538 4.470 -0.003 0.000 0.246 1755 S C 1.101 175.676 174.600 -0.043 0.000 1.023 1755 S CA -0.310 57.863 58.200 -0.044 0.000 1.012 1755 S CB 0.421 63.685 63.200 0.107 0.000 0.942 1755 S HN 0.106 nan 8.310 nan 0.000 0.531 1756 Q N 1.478 121.205 119.800 -0.122 0.000 2.364 1756 Q HA -0.062 4.277 4.340 -0.003 0.000 0.209 1756 Q C 0.661 176.638 176.000 -0.040 0.000 0.977 1756 Q CA 1.101 56.844 55.803 -0.099 0.000 0.885 1756 Q CB -0.200 28.456 28.738 -0.135 0.000 0.941 1756 Q HN 0.459 nan 8.270 nan 0.000 0.464 1757 D N 0.395 120.777 120.400 -0.031 0.000 2.323 1757 D HA -0.037 4.601 4.640 -0.003 0.000 0.209 1757 D C 0.303 176.606 176.300 0.005 0.000 0.973 1757 D CA 0.453 54.445 54.000 -0.013 0.000 0.874 1757 D CB 0.279 41.069 40.800 -0.017 0.000 0.930 1757 D HN 0.330 nan 8.370 nan 0.000 0.521 1758 R N 0.296 120.806 120.500 0.018 0.000 2.639 1758 R HA 0.333 4.672 4.340 -0.003 0.000 0.273 1758 R C -0.602 175.724 176.300 0.043 0.000 1.732 1758 R CA -0.634 55.482 56.100 0.025 0.000 1.586 1758 R CB 0.637 30.947 30.300 0.017 0.000 1.263 1758 R HN -0.286 nan 8.270 nan 0.000 0.615 1759 K N 2.874 123.300 120.400 0.043 0.000 2.451 1759 K HA 0.011 4.329 4.320 -0.003 0.000 0.280 1759 K C 1.669 178.210 176.600 -0.099 0.000 1.020 1759 K CA -0.317 55.988 56.287 0.030 0.000 1.008 1759 K CB 0.864 33.388 32.500 0.040 0.000 0.917 1759 K HN 0.507 nan 8.250 nan 0.000 0.478 1760 I N 0.730 121.073 120.570 -0.378 0.000 2.335 1760 I HA -0.237 3.931 4.170 -0.003 0.000 0.251 1760 I C 1.050 177.095 176.117 -0.119 0.000 1.129 1760 I CA 1.682 62.719 61.300 -0.439 0.000 1.402 1760 I CB -0.880 36.561 38.000 -0.932 0.000 1.069 1760 I HN 0.532 nan 8.210 nan 0.000 0.424 1761 F N 1.121 120.987 119.950 -0.140 0.000 2.664 1761 F HA 0.281 4.806 4.527 -0.003 0.000 0.301 1761 F C 0.878 176.684 175.800 0.010 0.000 1.126 1761 F CA -1.094 56.883 58.000 -0.039 0.000 1.373 1761 F CB -0.026 38.950 39.000 -0.040 0.000 1.042 1761 F HN -0.025 nan 8.300 nan 0.000 0.535 1762 R N 1.046 121.641 120.500 0.158 0.000 2.480 1762 R HA 0.143 4.481 4.340 -0.003 0.000 0.303 1762 R C 0.945 177.315 176.300 0.116 0.000 0.985 1762 R CA 0.368 56.535 56.100 0.112 0.000 1.051 1762 R CB -0.291 30.048 30.300 0.065 0.000 0.935 1762 R HN 0.462 nan 8.270 nan 0.000 0.410 1763 G N 3.055 111.925 108.800 0.116 0.000 2.143 1763 G HA2 -0.258 3.700 3.960 -0.003 0.000 0.248 1763 G HA3 -0.258 3.700 3.960 -0.003 0.000 0.248 1763 G C -0.231 174.763 174.900 0.157 0.000 0.991 1763 G CA 0.216 45.392 45.100 0.126 0.000 0.689 1763 G HN 0.459 nan 8.290 nan 0.000 0.522 1764 L N -0.457 120.854 121.223 0.147 0.000 2.334 1764 L HA 0.740 5.078 4.340 -0.003 0.000 0.273 1764 L C 0.172 177.115 176.870 0.122 0.000 1.013 1764 L CA -0.895 54.027 54.840 0.137 0.000 0.816 1764 L CB 2.072 44.201 42.059 0.117 0.000 1.278 1764 L HN 0.200 nan 8.230 nan 0.000 0.431 1765 E N 2.682 122.968 120.200 0.143 0.000 2.155 1765 E HA 0.592 4.941 4.350 -0.003 0.000 0.264 1765 E C -1.415 175.344 176.600 0.265 0.000 0.886 1765 E CA -0.407 56.110 56.400 0.195 0.000 0.752 1765 E CB 1.435 31.308 29.700 0.289 0.000 1.133 1765 E HN 0.396 nan 8.360 nan 0.000 0.414 1766 I N 3.664 124.335 120.570 0.168 0.000 2.498 1766 I HA 0.342 4.511 4.170 -0.003 0.000 0.290 1766 I C -0.838 175.341 176.117 0.103 0.000 1.032 1766 I CA -1.060 60.337 61.300 0.161 0.000 1.073 1766 I CB 1.869 39.895 38.000 0.042 0.000 1.251 1766 I HN 0.548 nan 8.210 nan 0.000 0.426 1767 C N 6.455 125.866 119.300 0.185 0.000 2.316 1767 C HA 0.515 4.974 4.460 -0.003 0.000 0.324 1767 C C 0.292 175.385 174.990 0.172 0.000 1.226 1767 C CA -0.635 58.441 59.018 0.096 0.000 1.450 1767 C CB -0.631 27.128 27.740 0.032 0.000 2.123 1767 C HN 0.903 nan 8.230 nan 0.000 0.454 1768 C N 6.311 125.675 119.300 0.107 0.000 2.428 1768 C HA 0.212 4.670 4.460 -0.003 0.000 0.362 1768 C C -0.057 175.126 174.990 0.321 0.000 1.114 1768 C CA -0.263 58.833 59.018 0.130 0.000 1.473 1768 C CB -2.440 25.181 27.740 -0.198 0.000 2.003 1768 C HN 0.857 nan 8.230 nan 0.000 0.526 1769 Y N 2.813 123.261 120.300 0.247 0.000 2.308 1769 Y HA 0.621 5.169 4.550 -0.003 0.000 0.329 1769 Y C 0.726 176.692 175.900 0.109 0.000 1.111 1769 Y CA 1.636 59.842 58.100 0.177 0.000 1.179 1769 Y CB 0.621 39.130 38.460 0.081 0.000 1.201 1769 Y HN 0.963 nan 8.280 nan 0.000 0.483 1770 G N 4.956 113.480 108.800 -0.461 0.000 2.610 1770 G HA2 -0.133 3.825 3.960 -0.003 0.000 0.304 1770 G HA3 -0.133 3.825 3.960 -0.003 0.000 0.304 1770 G C -3.132 171.686 174.900 -0.137 0.000 1.309 1770 G CA -0.967 43.898 45.100 -0.391 0.000 0.906 1770 G HN 0.635 nan 8.290 nan 0.000 0.521 1771 P HA 0.724 nan 4.420 nan 0.000 0.276 1771 P C -0.816 176.218 177.300 -0.443 0.000 1.244 1771 P CA -0.247 62.801 63.100 -0.086 0.000 0.801 1771 P CB 0.409 32.118 31.700 0.016 0.000 1.006 1772 F N -0.707 119.261 119.950 0.030 0.000 2.607 1772 F HA 0.305 4.830 4.527 -0.003 0.000 0.322 1772 F C 0.312 176.130 175.800 0.030 0.000 1.176 1772 F CA -0.452 57.564 58.000 0.028 0.000 0.977 1772 F CB 1.557 40.567 39.000 0.017 0.000 1.242 1772 F HN 0.145 nan 8.300 nan 0.000 0.465 1773 T N -1.047 113.609 114.554 0.169 0.000 2.909 1773 T HA 0.374 4.722 4.350 -0.003 0.000 0.286 1773 T C 0.348 175.128 174.700 0.133 0.000 1.002 1773 T CA -0.348 61.824 62.100 0.120 0.000 1.074 1773 T CB 1.118 70.032 68.868 0.078 0.000 0.984 1773 T HN 0.750 nan 8.240 nan 0.000 0.495 1774 N N -0.380 118.382 118.700 0.105 0.000 2.857 1774 N HA -0.197 4.541 4.740 -0.003 0.000 0.242 1774 N C -0.241 175.335 175.510 0.110 0.000 0.983 1774 N CA 1.342 54.452 53.050 0.100 0.000 0.934 1774 N CB -1.023 37.525 38.487 0.102 0.000 1.115 1774 N HN 0.847 nan 8.380 nan 0.000 0.593 1775 M N -0.197 119.474 119.600 0.118 0.000 2.197 1775 M HA 0.290 4.768 4.480 -0.003 0.000 0.226 1775 M C -2.831 173.511 176.300 0.070 0.000 0.970 1775 M CA -1.412 53.946 55.300 0.095 0.000 1.036 1775 M CB 1.397 34.048 32.600 0.085 0.000 2.437 1775 M HN -0.300 nan 8.290 nan 0.000 0.432 1776 P HA -0.019 nan 4.420 nan 0.000 0.261 1776 P C 0.403 177.691 177.300 -0.020 0.000 1.158 1776 P CA 0.562 63.687 63.100 0.042 0.000 0.758 1776 P CB 0.632 32.356 31.700 0.040 0.000 0.763 1777 T N 1.108 115.637 114.554 -0.042 0.000 2.822 1777 T HA -0.201 4.147 4.350 -0.003 0.000 0.270 1777 T C 1.286 175.906 174.700 -0.133 0.000 1.064 1777 T CA 1.833 63.817 62.100 -0.194 0.000 1.131 1777 T CB -0.589 68.232 68.868 -0.079 0.000 0.858 1777 T HN 0.631 nan 8.240 nan 0.000 0.483 1778 D N 0.726 121.100 120.400 -0.043 0.000 2.224 1778 D HA -0.135 4.503 4.640 -0.003 0.000 0.205 1778 D C 1.887 178.215 176.300 0.046 0.000 0.965 1778 D CA 0.717 54.711 54.000 -0.011 0.000 0.852 1778 D CB -0.160 40.633 40.800 -0.013 0.000 0.947 1778 D HN 0.266 nan 8.370 nan 0.000 0.494 1779 Q N 0.213 120.046 119.800 0.055 0.000 2.083 1779 Q HA -0.021 4.317 4.340 -0.003 0.000 0.198 1779 Q C 2.434 178.485 176.000 0.085 0.000 0.969 1779 Q CA 0.341 56.231 55.803 0.146 0.000 0.838 1779 Q CB -0.522 28.291 28.738 0.126 0.000 0.900 1779 Q HN 0.306 nan 8.270 nan 0.000 0.436 1780 L N 1.605 122.794 121.223 -0.056 0.000 2.191 1780 L HA -0.148 4.190 4.340 -0.003 0.000 0.212 1780 L C 1.789 178.612 176.870 -0.079 0.000 1.103 1780 L CA 1.693 56.446 54.840 -0.144 0.000 0.769 1780 L CB -0.230 41.609 42.059 -0.367 0.000 0.908 1780 L HN 0.166 nan 8.230 nan 0.000 0.438 1781 E N -1.848 118.336 120.200 -0.027 0.000 2.051 1781 E HA -0.236 4.113 4.350 -0.003 0.000 0.189 1781 E C 1.802 178.492 176.600 0.149 0.000 0.979 1781 E CA 1.102 57.520 56.400 0.030 0.000 0.803 1781 E CB -0.477 29.234 29.700 0.019 0.000 0.761 1781 E HN 0.597 nan 8.360 nan 0.000 0.451 1782 W N 1.826 123.109 121.300 -0.029 0.000 2.350 1782 W HA -0.136 4.522 4.660 -0.003 0.000 0.289 1782 W C 2.052 178.579 176.519 0.014 0.000 1.215 1782 W CA 1.239 58.582 57.345 -0.003 0.000 1.236 1782 W CB -0.312 29.148 29.460 -0.000 0.000 1.130 1782 W HN 0.001 nan 8.180 nan 0.000 0.541 1783 M N 0.259 119.877 119.600 0.029 0.000 2.132 1783 M HA -0.187 4.292 4.480 -0.003 0.000 0.263 1783 M C 1.935 178.238 176.300 0.006 0.000 1.065 1783 M CA 2.569 57.813 55.300 -0.094 0.000 1.122 1783 M CB -0.461 32.097 32.600 -0.070 0.000 1.365 1783 M HN -0.092 nan 8.290 nan 0.000 0.411 1784 V N -1.684 118.276 119.914 0.076 0.000 2.809 1784 V HA -0.169 3.949 4.120 -0.003 0.000 0.256 1784 V C 1.776 177.979 176.094 0.181 0.000 1.080 1784 V CA 1.332 63.741 62.300 0.181 0.000 1.102 1784 V CB -1.263 30.579 31.823 0.032 0.000 0.705 1784 V HN 0.557 nan 8.190 nan 0.000 0.475 1785 Q N 0.030 119.903 119.800 0.122 0.000 1.994 1785 Q HA -0.061 4.277 4.340 -0.003 0.000 0.198 1785 Q C 2.262 178.314 176.000 0.087 0.000 0.976 1785 Q CA 1.598 57.479 55.803 0.131 0.000 0.828 1785 Q CB -0.334 28.526 28.738 0.203 0.000 0.894 1785 Q HN 0.473 nan 8.270 nan 0.000 0.432 1786 L N 0.211 121.426 121.223 -0.013 0.000 2.129 1786 L HA -0.218 4.121 4.340 -0.003 0.000 0.212 1786 L C 2.021 178.867 176.870 -0.040 0.000 1.087 1786 L CA 1.383 56.164 54.840 -0.098 0.000 0.757 1786 L CB -0.761 41.097 42.059 -0.334 0.000 0.896 1786 L HN 0.378 nan 8.230 nan 0.000 0.434 1787 C N -0.648 118.655 119.300 0.005 0.000 2.626 1787 C HA 0.446 4.904 4.460 -0.003 0.000 0.266 1787 C C 1.899 176.926 174.990 0.061 0.000 1.317 1787 C CA 0.383 59.384 59.018 -0.028 0.000 1.716 1787 C CB -1.282 26.309 27.740 -0.247 0.000 1.819 1787 C HN 0.822 nan 8.230 nan 0.000 0.578 1788 G N 0.233 109.104 108.800 0.118 0.000 2.194 1788 G HA2 -0.090 3.868 3.960 -0.003 0.000 0.236 1788 G HA3 -0.090 3.868 3.960 -0.003 0.000 0.236 1788 G C 0.287 175.291 174.900 0.173 0.000 0.987 1788 G CA 0.198 45.377 45.100 0.131 0.000 0.635 1788 G HN 0.846 nan 8.290 nan 0.000 0.520 1789 A N -0.017 122.942 122.820 0.231 0.000 2.366 1789 A HA 0.720 5.038 4.320 -0.003 0.000 0.250 1789 A C 0.745 178.394 177.584 0.107 0.000 1.099 1789 A CA 1.050 53.181 52.037 0.156 0.000 0.794 1789 A CB 0.546 19.595 19.000 0.082 0.000 1.056 1789 A HN 1.054 nan 8.150 nan 0.000 0.499 1790 S N -0.571 115.180 115.700 0.085 0.000 2.437 1790 S HA 0.470 4.939 4.470 -0.003 0.000 0.305 1790 S C -0.380 174.241 174.600 0.036 0.000 1.109 1790 S CA -0.514 57.723 58.200 0.061 0.000 1.099 1790 S CB 0.925 64.161 63.200 0.060 0.000 1.004 1790 S HN 0.545 nan 8.310 nan 0.000 0.475 1791 V N 5.037 124.962 119.914 0.018 0.000 2.461 1791 V HA 0.401 4.519 4.120 -0.003 0.000 0.275 1791 V C 0.127 176.176 176.094 -0.075 0.000 1.047 1791 V CA -0.430 61.862 62.300 -0.013 0.000 0.955 1791 V CB 1.096 32.923 31.823 0.006 0.000 0.988 1791 V HN 0.614 nan 8.190 nan 0.000 0.471 1792 V N 5.190 125.010 119.914 -0.156 0.000 2.769 1792 V HA 0.634 4.752 4.120 -0.003 0.000 0.312 1792 V C -0.199 175.777 176.094 -0.197 0.000 1.058 1792 V CA -0.931 61.198 62.300 -0.285 0.000 0.952 1792 V CB 2.270 33.653 31.823 -0.733 0.000 1.019 1792 V HN 0.934 nan 8.190 nan 0.000 0.445 1793 K N 1.828 122.133 120.400 -0.159 0.000 2.756 1793 K HA 0.732 5.051 4.320 -0.003 0.000 0.218 1793 K C -0.608 175.964 176.600 -0.047 0.000 1.057 1793 K CA -0.175 56.074 56.287 -0.064 0.000 1.056 1793 K CB 1.645 34.129 32.500 -0.027 0.000 1.235 1793 K HN 1.021 nan 8.250 nan 0.000 0.547 1794 E N 2.006 122.186 120.200 -0.033 0.000 5.106 1794 E HA 0.002 4.350 4.350 -0.003 0.000 0.370 1794 E C -0.398 176.194 176.600 -0.014 0.000 1.086 1794 E CA -0.507 55.900 56.400 0.012 0.000 0.784 1794 E CB -0.816 nan 29.700 nan 0.000 1.074 1794 E HN 0.244 nan 8.360 nan 0.000 0.647 1795 L N 1.371 122.641 121.223 0.078 0.000 2.021 1795 L HA -0.120 4.218 4.340 -0.003 0.000 0.215 1795 L C 2.677 179.655 176.870 0.179 0.000 1.074 1795 L CA 3.460 58.369 54.840 0.114 0.000 0.760 1795 L CB -0.456 41.589 42.059 -0.023 0.000 0.889 1795 L HN 1.199 nan 8.230 nan 0.000 0.433 1796 S N -2.993 112.765 115.700 0.097 0.000 2.803 1796 S HA 0.020 4.488 4.470 -0.003 0.000 0.228 1796 S C 1.676 176.322 174.600 0.076 0.000 0.953 1796 S CA 0.534 58.788 58.200 0.091 0.000 0.983 1796 S CB -0.105 63.127 63.200 0.053 0.000 0.784 1796 S HN 0.337 nan 8.310 nan 0.000 0.498 1797 S N 0.062 115.789 115.700 0.045 0.000 2.506 1797 S HA 0.360 4.828 4.470 -0.003 0.000 0.219 1797 S C 0.253 174.845 174.600 -0.012 0.000 1.031 1797 S CA -0.709 57.477 58.200 -0.023 0.000 0.911 1797 S CB -0.430 62.708 63.200 -0.103 0.000 0.812 1797 S HN 0.467 nan 8.310 nan 0.000 0.497 1798 F N 3.064 123.008 119.950 -0.011 0.000 2.628 1798 F HA 0.008 4.534 4.527 -0.002 0.000 0.362 1798 F C 1.273 177.062 175.800 -0.018 0.000 1.106 1798 F CA 0.600 58.590 58.000 -0.017 0.000 1.333 1798 F CB 0.015 38.997 39.000 -0.030 0.000 0.996 1798 F HN -0.058 nan 8.300 nan 0.000 0.608 1799 T N 5.049 119.713 114.554 0.183 0.000 2.834 1799 T HA 0.167 4.515 4.350 -0.003 0.000 0.298 1799 T C 1.347 176.091 174.700 0.073 0.000 0.966 1799 T CA -0.463 61.692 62.100 0.092 0.000 1.141 1799 T CB 0.277 69.185 68.868 0.065 0.000 0.905 1799 T HN 0.584 nan 8.240 nan 0.000 0.535 1800 L N 1.272 122.519 121.223 0.040 0.000 2.610 1800 L HA 0.384 4.723 4.340 -0.003 0.000 0.232 1800 L C 1.019 177.879 176.870 -0.016 0.000 1.149 1800 L CA -0.264 54.582 54.840 0.011 0.000 0.872 1800 L CB -0.596 41.468 42.059 0.009 0.000 0.992 1800 L HN 0.556 nan 8.230 nan 0.000 0.447 1801 G N 0.212 109.001 108.800 -0.018 0.000 2.557 1801 G HA2 0.370 4.328 3.960 -0.003 0.000 0.302 1801 G HA3 0.370 4.328 3.960 -0.003 0.000 0.302 1801 G C 0.455 175.315 174.900 -0.066 0.000 1.311 1801 G CA 0.219 45.299 45.100 -0.034 0.000 1.030 1801 G HN 0.223 nan 8.290 nan 0.000 0.509 1802 T N -3.162 111.351 114.554 -0.069 0.000 3.330 1802 T HA 0.355 4.703 4.350 -0.003 0.000 0.249 1802 T C 1.146 175.787 174.700 -0.098 0.000 0.980 1802 T CA 0.386 62.424 62.100 -0.104 0.000 0.920 1802 T CB 0.319 69.141 68.868 -0.075 0.000 1.065 1802 T HN 0.701 nan 8.240 nan 0.000 0.588 1803 G N 0.035 108.791 108.800 -0.073 0.000 3.596 1803 G HA2 0.504 4.462 3.960 -0.003 0.000 0.274 1803 G HA3 0.504 4.462 3.960 -0.003 0.000 0.274 1803 G C -0.425 174.466 174.900 -0.015 0.000 1.007 1803 G CA -0.199 44.885 45.100 -0.028 0.000 0.825 1803 G HN 0.472 nan 8.290 nan 0.000 0.508 1804 V N 0.692 120.546 119.914 -0.100 0.000 2.808 1804 V HA 0.428 4.547 4.120 -0.003 0.000 0.308 1804 V C -1.452 174.525 176.094 -0.195 0.000 1.099 1804 V CA -0.973 61.299 62.300 -0.046 0.000 0.920 1804 V CB 2.116 33.945 31.823 0.010 0.000 1.014 1804 V HN 0.372 nan 8.190 nan 0.000 0.425 1805 H N 5.444 124.512 119.070 -0.003 0.000 2.595 1805 H HA 0.464 5.018 4.556 -0.003 0.000 0.313 1805 H C -2.528 172.760 175.328 -0.067 0.000 1.023 1805 H CA -1.815 54.203 56.048 -0.050 0.000 1.218 1805 H CB 1.621 31.352 29.762 -0.052 0.000 1.403 1805 H HN 0.400 nan 8.280 nan 0.000 0.477 1806 P HA 0.230 nan 4.420 nan 0.000 0.285 1806 P C -0.573 176.531 177.300 -0.327 0.000 1.259 1806 P CA -0.186 62.764 63.100 -0.249 0.000 0.794 1806 P CB 1.565 32.839 31.700 -0.710 0.000 0.940 1807 I N 2.657 123.120 120.570 -0.177 0.000 2.569 1807 I HA 0.286 4.454 4.170 -0.003 0.000 0.290 1807 I C -0.344 175.752 176.117 -0.035 0.000 1.088 1807 I CA -1.241 59.930 61.300 -0.215 0.000 1.047 1807 I CB 2.619 40.429 38.000 -0.317 0.000 1.237 1807 I HN -0.004 nan 8.210 nan 0.000 0.421 1808 V N 6.699 126.558 119.914 -0.093 0.000 2.370 1808 V HA 0.384 4.503 4.120 -0.003 0.000 0.279 1808 V C -0.038 176.073 176.094 0.028 0.000 1.029 1808 V CA -0.657 61.668 62.300 0.040 0.000 0.870 1808 V CB 1.701 33.509 31.823 -0.025 0.000 0.984 1808 V HN 0.406 nan 8.190 nan 0.000 0.451 1809 V N 6.269 126.259 119.914 0.126 0.000 2.417 1809 V HA 0.692 4.810 4.120 -0.003 0.000 0.291 1809 V C -0.100 176.151 176.094 0.260 0.000 1.024 1809 V CA -0.447 61.955 62.300 0.170 0.000 0.861 1809 V CB 1.763 33.706 31.823 0.200 0.000 0.985 1809 V HN 0.775 nan 8.190 nan 0.000 0.436 1810 V N 2.336 122.333 119.914 0.138 0.000 3.078 1810 V HA 0.642 4.761 4.120 -0.003 0.000 0.311 1810 V C -0.726 175.294 176.094 -0.123 0.000 1.138 1810 V CA -0.820 61.440 62.300 -0.067 0.000 1.007 1810 V CB 2.079 33.722 31.823 -0.300 0.000 1.045 1810 V HN 0.834 nan 8.190 nan 0.000 0.432 1811 Q N 2.378 121.924 119.800 -0.423 0.000 2.509 1811 Q HA 0.415 4.754 4.340 -0.003 0.000 0.236 1811 Q C -2.024 173.863 176.000 -0.189 0.000 1.073 1811 Q CA -1.840 53.820 55.803 -0.239 0.000 0.867 1811 Q CB 1.856 30.402 28.738 -0.320 0.000 1.181 1811 Q HN 0.683 nan 8.270 nan 0.000 0.526 1812 P HA -0.234 nan 4.420 nan 0.000 0.218 1812 P C 0.222 177.552 177.300 0.050 0.000 1.154 1812 P CA 1.799 64.891 63.100 -0.012 0.000 0.872 1812 P CB 0.141 31.855 31.700 0.025 0.000 0.790 1813 D N -1.549 118.876 120.400 0.042 0.000 2.324 1813 D HA 0.095 4.733 4.640 -0.003 0.000 0.235 1813 D C 0.856 177.199 176.300 0.071 0.000 1.095 1813 D CA 0.052 54.091 54.000 0.066 0.000 0.871 1813 D CB -0.693 40.142 40.800 0.058 0.000 0.906 1813 D HN 0.075 nan 8.370 nan 0.000 0.522 1814 A N -0.014 122.842 122.820 0.060 0.000 2.684 1814 A HA 0.362 4.680 4.320 -0.003 0.000 0.288 1814 A C -0.712 176.995 177.584 0.205 0.000 1.337 1814 A CA -0.681 51.384 52.037 0.047 0.000 0.946 1814 A CB -0.410 18.533 19.000 -0.095 0.000 1.093 1814 A HN 0.400 nan 8.150 nan 0.000 0.543 1815 W N -1.019 120.295 121.300 0.023 0.000 3.298 1815 W HA 0.500 5.159 4.660 -0.002 0.000 0.302 1815 W C -1.650 174.883 176.519 0.024 0.000 1.255 1815 W CA 0.186 57.565 57.345 0.056 0.000 1.196 1815 W CB 1.000 30.579 29.460 0.200 0.000 1.364 1815 W HN 0.237 nan 8.180 nan 0.000 0.566 1816 T N 0.474 115.291 114.554 0.438 0.000 2.821 1816 T HA 0.471 4.820 4.350 -0.003 0.000 0.306 1816 T C 0.215 175.076 174.700 0.269 0.000 1.313 1816 T CA 1.383 63.671 62.100 0.313 0.000 1.012 1816 T CB 1.061 69.997 68.868 0.114 0.000 1.298 1816 T HN 1.788 nan 8.240 nan 0.000 0.502 1817 E N -1.815 118.461 120.200 0.126 0.000 2.868 1817 E HA 0.039 4.387 4.350 -0.003 0.000 0.278 1817 E C -0.112 176.525 176.600 0.061 0.000 1.009 1817 E CA 2.573 59.018 56.400 0.076 0.000 0.856 1817 E CB -2.737 26.998 29.700 0.059 0.000 1.428 1817 E HN 1.792 nan 8.360 nan 0.000 0.423 1818 D N -2.730 117.709 120.400 0.066 0.000 2.609 1818 D HA 0.874 5.512 4.640 -0.003 0.000 0.239 1818 D C 0.098 176.395 176.300 -0.004 0.000 1.229 1818 D CA 0.782 54.804 54.000 0.036 0.000 0.808 1818 D CB -0.048 40.781 40.800 0.047 0.000 1.448 1818 D HN 1.331 nan 8.370 nan 0.000 0.433 1819 N N -2.180 116.489 118.700 -0.051 0.000 2.381 1819 N HA 0.772 5.511 4.740 -0.003 0.000 0.289 1819 N C 1.331 176.666 175.510 -0.292 0.000 1.288 1819 N CA 0.504 53.457 53.050 -0.161 0.000 0.960 1819 N CB 0.879 nan 38.487 nan 0.000 1.116 1819 N HN 2.052 nan 8.380 nan 0.000 0.557 1820 G N -3.874 104.683 108.800 -0.406 0.000 3.288 1820 G HA2 0.053 4.011 3.960 -0.003 0.000 0.219 1820 G HA3 0.053 4.011 3.960 -0.003 0.000 0.219 1820 G C -0.304 174.170 174.900 -0.709 0.000 0.944 1820 G CA 0.250 45.007 45.100 -0.572 0.000 0.854 1820 G HN 0.509 nan 8.290 nan 0.000 0.632 1821 F N 0.733 120.450 119.950 -0.388 0.000 2.729 1821 F HA 0.402 4.927 4.527 -0.003 0.000 0.315 1821 F C 1.488 177.192 175.800 -0.160 0.000 1.102 1821 F CA -0.290 57.544 58.000 -0.276 0.000 1.204 1821 F CB 0.216 39.053 39.000 -0.273 0.000 1.052 1821 F HN 0.289 nan 8.300 nan 0.000 0.551 1822 H N -0.764 118.331 119.070 0.042 0.000 2.536 1822 H HA 0.409 4.964 4.556 -0.002 0.000 0.276 1822 H C 1.318 176.640 175.328 -0.011 0.000 1.019 1822 H CA 0.394 56.450 56.048 0.013 0.000 1.159 1822 H CB 0.447 30.205 29.762 -0.007 0.000 1.373 1822 H HN 0.169 nan 8.280 nan 0.000 0.584 1823 A N 0.489 123.353 122.820 0.073 0.000 2.631 1823 A HA 0.227 4.545 4.320 -0.003 0.000 0.294 1823 A C 1.066 178.651 177.584 0.003 0.000 1.156 1823 A CA -0.292 51.754 52.037 0.015 0.000 0.963 1823 A CB -0.208 nan 19.000 nan 0.000 1.202 1823 A HN 0.328 nan 8.150 nan 0.000 0.523 1824 I N -0.731 119.850 120.570 0.017 0.000 3.578 1824 I HA 0.008 4.176 4.170 -0.003 0.000 0.295 1824 I C 2.286 178.351 176.117 -0.087 0.000 1.280 1824 I CA 0.911 62.176 61.300 -0.060 0.000 1.347 1824 I CB -0.019 37.918 38.000 -0.105 0.000 1.051 1824 I HN 0.420 nan 8.210 nan 0.000 0.460 1825 G N 1.619 110.388 108.800 -0.052 0.000 2.402 1825 G HA2 -0.257 3.701 3.960 -0.003 0.000 0.216 1825 G HA3 -0.257 3.701 3.960 -0.003 0.000 0.216 1825 G C 1.502 176.369 174.900 -0.056 0.000 1.162 1825 G CA 0.483 45.546 45.100 -0.061 0.000 0.777 1825 G HN 0.591 nan 8.290 nan 0.000 0.539 1826 Q N -0.555 119.221 119.800 -0.040 0.000 2.576 1826 Q HA 0.067 4.405 4.340 -0.003 0.000 0.218 1826 Q C 1.766 177.747 176.000 -0.032 0.000 0.983 1826 Q CA 0.873 56.657 55.803 -0.032 0.000 0.920 1826 Q CB -0.211 28.513 28.738 -0.023 0.000 0.973 1826 Q HN 0.435 nan 8.270 nan 0.000 0.528 1827 M N 0.141 119.713 119.600 -0.048 0.000 2.306 1827 M HA 0.248 4.726 4.480 -0.003 0.000 0.292 1827 M C -0.173 176.104 176.300 -0.038 0.000 1.018 1827 M CA -0.110 55.166 55.300 -0.040 0.000 1.007 1827 M CB 1.127 33.692 32.600 -0.058 0.000 1.510 1827 M HN 0.496 nan 8.290 nan 0.000 0.537 1828 C N -2.582 116.682 119.300 -0.059 0.000 3.167 1828 C HA 0.344 4.802 4.460 -0.003 0.000 0.348 1828 C C 0.315 175.240 174.990 -0.109 0.000 1.394 1828 C CA -0.728 58.246 59.018 -0.073 0.000 1.204 1828 C CB 1.385 29.075 27.740 -0.084 0.000 1.467 1828 C HN 0.355 nan 8.230 nan 0.000 0.446 1829 E N 0.336 120.448 120.200 -0.147 0.000 2.526 1829 E HA 0.289 4.637 4.350 -0.003 0.000 0.208 1829 E C 0.869 177.344 176.600 -0.209 0.000 0.997 1829 E CA 0.450 56.761 56.400 -0.148 0.000 0.961 1829 E CB 1.150 30.777 29.700 -0.122 0.000 1.030 1829 E HN 0.889 nan 8.360 nan 0.000 0.483 1830 A N 3.590 126.222 122.820 -0.312 0.000 2.425 1830 A HA 0.310 4.629 4.320 -0.003 0.000 0.249 1830 A C -2.099 175.321 177.584 -0.274 0.000 1.084 1830 A CA -1.005 50.795 52.037 -0.396 0.000 0.781 1830 A CB -0.162 18.397 19.000 -0.734 0.000 1.019 1830 A HN -0.111 nan 8.150 nan 0.000 0.490 1831 P HA 0.297 nan 4.420 nan 0.000 0.275 1831 P C -0.838 176.341 177.300 -0.201 0.000 1.228 1831 P CA -0.060 62.919 63.100 -0.201 0.000 0.786 1831 P CB 0.935 32.508 31.700 -0.211 0.000 0.927 1832 V N 3.455 123.285 119.914 -0.140 0.000 2.417 1832 V HA 0.438 4.556 4.120 -0.003 0.000 0.291 1832 V C 0.660 176.709 176.094 -0.075 0.000 1.024 1832 V CA -0.708 61.530 62.300 -0.102 0.000 0.861 1832 V CB 1.429 33.215 31.823 -0.061 0.000 0.985 1832 V HN 0.530 nan 8.190 nan 0.000 0.436 1833 V N 1.179 121.053 119.914 -0.067 0.000 2.914 1833 V HA 0.828 4.946 4.120 -0.003 0.000 0.314 1833 V C 0.245 176.396 176.094 0.094 0.000 1.084 1833 V CA -0.488 61.815 62.300 0.006 0.000 0.963 1833 V CB 1.831 33.589 31.823 -0.108 0.000 1.025 1833 V HN 0.926 nan 8.190 nan 0.000 0.432 1834 T N -0.047 114.610 114.554 0.172 0.000 2.802 1834 T HA 0.216 4.564 4.350 -0.003 0.000 0.305 1834 T C 1.051 175.866 174.700 0.191 0.000 1.053 1834 T CA 0.298 62.500 62.100 0.170 0.000 1.058 1834 T CB 0.658 69.653 68.868 0.211 0.000 0.988 1834 T HN 0.994 nan 8.240 nan 0.000 0.539 1835 R N 0.369 120.975 120.500 0.177 0.000 2.200 1835 R HA -0.125 4.213 4.340 -0.003 0.000 0.234 1835 R C 1.633 177.975 176.300 0.070 0.000 1.127 1835 R CA 1.151 57.353 56.100 0.169 0.000 0.989 1835 R CB -0.231 30.208 30.300 0.232 0.000 0.869 1835 R HN 0.696 nan 8.270 nan 0.000 0.459 1836 E N -0.258 120.011 120.200 0.115 0.000 2.204 1836 E HA -0.223 4.126 4.350 -0.003 0.000 0.195 1836 E C 1.351 177.843 176.600 -0.181 0.000 0.990 1836 E CA 0.902 57.357 56.400 0.092 0.000 0.821 1836 E CB -0.385 29.497 29.700 0.303 0.000 0.750 1836 E HN 0.500 nan 8.360 nan 0.000 0.477 1837 W N 1.404 122.357 121.300 -0.578 0.000 2.342 1837 W HA -0.218 4.441 4.660 -0.003 0.000 0.297 1837 W C 1.882 178.129 176.519 -0.452 0.000 1.213 1837 W CA 1.472 58.166 57.345 -1.085 0.000 1.251 1837 W CB -0.282 28.726 29.460 -0.753 0.000 1.136 1837 W HN -0.158 nan 8.180 nan 0.000 0.526 1838 V N 1.188 120.799 119.914 -0.505 0.000 2.283 1838 V HA -0.291 3.828 4.120 -0.003 0.000 0.243 1838 V C 2.428 178.285 176.094 -0.395 0.000 1.039 1838 V CA 1.989 63.963 62.300 -0.544 0.000 1.016 1838 V CB -1.165 30.497 31.823 -0.270 0.000 0.650 1838 V HN 0.212 nan 8.190 nan 0.000 0.449 1839 L N 0.009 121.020 121.223 -0.354 0.000 2.012 1839 L HA -0.210 4.128 4.340 -0.003 0.000 0.210 1839 L C 2.418 179.272 176.870 -0.027 0.000 1.073 1839 L CA 1.753 56.376 54.840 -0.361 0.000 0.748 1839 L CB -0.922 40.942 42.059 -0.324 0.000 0.891 1839 L HN 0.343 nan 8.230 nan 0.000 0.431 1840 D N -0.156 120.195 120.400 -0.082 0.000 2.084 1840 D HA -0.133 4.505 4.640 -0.003 0.000 0.194 1840 D C 2.430 178.647 176.300 -0.137 0.000 0.990 1840 D CA 1.428 55.415 54.000 -0.021 0.000 0.826 1840 D CB -0.179 40.653 40.800 0.054 0.000 0.971 1840 D HN 0.123 nan 8.370 nan 0.000 0.453 1841 S N 0.022 115.529 115.700 -0.323 0.000 2.370 1841 S HA -0.121 4.347 4.470 -0.003 0.000 0.226 1841 S C 2.305 176.673 174.600 -0.388 0.000 1.033 1841 S CA 0.749 58.717 58.200 -0.387 0.000 1.011 1841 S CB -0.275 62.583 63.200 -0.569 0.000 0.852 1841 S HN 0.084 nan 8.310 nan 0.000 0.457 1842 V N 1.801 121.529 119.914 -0.309 0.000 2.358 1842 V HA -0.139 3.979 4.120 -0.003 0.000 0.246 1842 V C 2.631 178.692 176.094 -0.056 0.000 1.047 1842 V CA 1.562 63.733 62.300 -0.215 0.000 1.035 1842 V CB -1.207 30.558 31.823 -0.096 0.000 0.658 1842 V HN 0.535 nan 8.190 nan 0.000 0.452 1843 A N -0.216 122.629 122.820 0.042 0.000 1.902 1843 A HA -0.141 4.178 4.320 -0.003 0.000 0.217 1843 A C 2.128 179.564 177.584 -0.247 0.000 1.181 1843 A CA 1.799 53.831 52.037 -0.008 0.000 0.623 1843 A CB -0.473 18.645 19.000 0.197 0.000 0.818 1843 A HN 0.524 nan 8.150 nan 0.000 0.443 1844 L N -3.664 117.386 121.223 -0.289 0.000 2.509 1844 L HA 0.112 4.450 4.340 -0.003 0.000 0.222 1844 L C 0.693 177.494 176.870 -0.115 0.000 1.123 1844 L CA 0.016 54.650 54.840 -0.343 0.000 0.856 1844 L CB -0.125 41.789 42.059 -0.241 0.000 0.985 1844 L HN 0.467 nan 8.230 nan 0.000 0.456 1845 Y N 1.844 121.992 120.300 -0.254 0.000 3.078 1845 Y HA -0.320 4.229 4.550 -0.002 0.000 0.202 1845 Y C -0.209 175.556 175.900 -0.226 0.000 1.322 1845 Y CA 0.357 58.296 58.100 -0.268 0.000 1.118 1845 Y CB -1.406 36.917 38.460 -0.228 0.000 1.343 1845 Y HN 0.358 nan 8.280 nan 0.000 0.499 1846 Q N 0.941 120.494 119.800 -0.411 0.000 2.296 1846 Q HA 0.283 4.621 4.340 -0.003 0.000 0.254 1846 Q C -0.644 175.195 176.000 -0.269 0.000 0.936 1846 Q CA -0.520 55.110 55.803 -0.289 0.000 0.834 1846 Q CB 1.695 30.357 28.738 -0.126 0.000 1.340 1846 Q HN 0.405 nan 8.270 nan 0.000 0.428 1847 C N 2.768 121.931 119.300 -0.228 0.000 2.590 1847 C HA 0.077 4.535 4.460 -0.003 0.000 0.411 1847 C C 0.466 175.501 174.990 0.074 0.000 1.420 1847 C CA 0.625 59.623 59.018 -0.032 0.000 1.643 1847 C CB -0.074 27.738 27.740 0.120 0.000 2.528 1847 C HN 0.755 nan 8.230 nan 0.000 0.606 1848 Q N 2.895 122.782 119.800 0.144 0.000 2.221 1848 Q HA 0.376 4.714 4.340 -0.003 0.000 0.242 1848 Q C -0.069 176.214 176.000 0.472 0.000 0.940 1848 Q CA -0.038 55.928 55.803 0.272 0.000 0.896 1848 Q CB 0.840 29.734 28.738 0.259 0.000 1.226 1848 Q HN 0.719 nan 8.270 nan 0.000 0.463 1849 E N 2.163 122.574 120.200 0.352 0.000 2.373 1849 E HA -0.004 4.345 4.350 -0.003 0.000 0.267 1849 E C 0.450 177.265 176.600 0.358 0.000 1.032 1849 E CA 0.164 56.719 56.400 0.258 0.000 0.889 1849 E CB 0.649 30.441 29.700 0.153 0.000 0.984 1849 E HN 0.644 nan 8.360 nan 0.000 0.425 1850 L N 1.694 123.000 121.223 0.139 0.000 2.291 1850 L HA -0.141 4.198 4.340 -0.003 0.000 0.214 1850 L C 1.852 178.805 176.870 0.138 0.000 1.120 1850 L CA 0.264 55.131 54.840 0.045 0.000 0.799 1850 L CB -0.314 41.596 42.059 -0.247 0.000 0.925 1850 L HN 0.498 nan 8.230 nan 0.000 0.446 1851 D N 1.093 121.538 120.400 0.075 0.000 2.303 1851 D HA -0.276 4.362 4.640 -0.003 0.000 0.190 1851 D C 2.046 178.326 176.300 -0.034 0.000 1.011 1851 D CA 2.615 56.622 54.000 0.013 0.000 0.860 1851 D CB 0.001 40.803 40.800 0.003 0.000 0.961 1851 D HN 0.397 nan 8.370 nan 0.000 0.453 1852 T N -2.667 111.805 114.554 -0.137 0.000 3.113 1852 T HA -0.094 4.254 4.350 -0.003 0.000 0.263 1852 T C 1.582 176.075 174.700 -0.345 0.000 1.143 1852 T CA 0.612 62.537 62.100 -0.291 0.000 1.090 1852 T CB -0.485 68.124 68.868 -0.432 0.000 0.922 1852 T HN 0.253 nan 8.240 nan 0.000 0.521 1853 Y N 0.232 120.568 120.300 0.060 0.000 2.444 1853 Y HA 0.505 5.053 4.550 -0.002 0.000 0.249 1853 Y C 0.960 176.869 175.900 0.015 0.000 1.134 1853 Y CA -1.081 57.062 58.100 0.072 0.000 1.261 1853 Y CB 0.133 38.686 38.460 0.156 0.000 1.143 1853 Y HN 0.122 nan 8.280 nan 0.000 0.523 1854 L N 1.989 123.269 121.223 0.095 0.000 2.485 1854 L HA 0.045 4.383 4.340 -0.003 0.000 0.275 1854 L C -0.316 176.575 176.870 0.035 0.000 1.207 1854 L CA 0.379 55.236 54.840 0.027 0.000 0.855 1854 L CB 0.543 42.593 42.059 -0.014 0.000 1.114 1854 L HN 0.142 nan 8.230 nan 0.000 0.485 1855 I N 4.804 125.394 120.570 0.033 0.000 2.355 1855 I HA 0.267 4.435 4.170 -0.003 0.000 0.288 1855 I C -2.068 174.080 176.117 0.051 0.000 0.999 1855 I CA -2.097 59.246 61.300 0.072 0.000 1.163 1855 I CB 1.412 39.474 38.000 0.104 0.000 1.316 1855 I HN 0.330 nan 8.210 nan 0.000 0.454 1856 P HA -0.045 nan 4.420 nan 0.000 0.258 1856 P C -0.988 176.286 177.300 -0.044 0.000 1.172 1856 P CA 0.204 63.259 63.100 -0.075 0.000 0.762 1856 P CB 0.291 31.881 31.700 -0.183 0.000 0.764 1857 Q N 3.142 122.927 119.800 -0.025 0.000 2.322 1857 Q HA 0.379 4.717 4.340 -0.003 0.000 0.265 1857 Q C 0.719 176.710 176.000 -0.016 0.000 0.985 1857 Q CA -0.789 55.020 55.803 0.009 0.000 0.849 1857 Q CB 1.745 30.480 28.738 -0.005 0.000 1.274 1857 Q HN 0.416 nan 8.270 nan 0.000 0.449 1858 I N 2.436 123.009 120.570 0.005 0.000 3.494 1858 I HA 0.025 4.194 4.170 -0.003 0.000 0.266 1858 I C -1.571 174.536 176.117 -0.017 0.000 1.264 1858 I CA -1.128 60.166 61.300 -0.010 0.000 1.230 1858 I CB -0.332 37.672 38.000 0.007 0.000 1.420 1858 I HN 0.377 nan 8.210 nan 0.000 0.675 1859 P HA 0.000 nan 4.420 nan 0.000 0.216 1859 P CA 0.000 63.087 63.100 -0.022 0.000 0.800 1859 P CB 0.000 31.687 31.700 -0.022 0.000 0.726