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 2e2x_1_B DATA FIRST_RESID 1567 DATA SEQUENCE KTLSIFYQAG TSKAGNPIFY YVARRFKTGQ INGDLLIYHV LLTLKPYYAK DATA SEQUENCE PYEIVVDLTH TGPSNRFKTD FLSKWFVVFP GFAYDNVSAV YIYNCNSWVR DATA SEQUENCE EYTKYHERLL TGLKGSKRLV FIDCPGKLAE HIEHEQQKLP AATLALEEDL DATA SEQUENCE KVFHNALKLA HKDTKVSIKV GSTAVQVTSA ERTKVLGQSV FLNDIYYASE DATA SEQUENCE IEEICLVDEN QFTLTIANQG TPLTFMHQEC EAIVQSIIHI RTRWELSQPD 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 1567 K HA 0.000 nan 4.320 nan 0.000 0.191 1567 K C 0.000 176.645 176.600 0.075 0.000 0.988 1567 K CA 0.000 56.309 56.287 0.036 0.000 0.838 1567 K CB 0.000 32.523 32.500 0.038 0.000 1.064 1568 T N 1.675 116.275 114.554 0.077 0.000 2.977 1568 T HA 0.091 4.410 4.350 -0.050 0.000 0.271 1568 T C 2.244 176.994 174.700 0.084 0.000 1.105 1568 T CA 1.918 64.111 62.100 0.154 0.000 1.116 1568 T CB -0.603 68.358 68.868 0.154 0.000 0.878 1568 T HN 0.865 nan 8.240 nan 0.000 0.509 1569 L N 0.779 121.964 121.223 -0.064 0.000 2.270 1569 L HA 0.220 4.530 4.340 -0.050 0.000 0.210 1569 L C 2.511 179.498 176.870 0.196 0.000 1.104 1569 L CA 1.824 56.580 54.840 -0.140 0.000 0.804 1569 L CB -1.382 40.603 42.059 -0.123 0.000 0.937 1569 L HN 0.574 nan 8.230 nan 0.000 0.450 1570 S N -2.157 113.649 115.700 0.176 0.000 2.548 1570 S HA 0.132 4.572 4.470 -0.050 0.000 0.215 1570 S C 1.905 176.716 174.600 0.353 0.000 0.976 1570 S CA 0.792 59.120 58.200 0.212 0.000 0.908 1570 S CB -0.368 62.880 63.200 0.079 0.000 0.781 1570 S HN 0.657 nan 8.310 nan 0.000 0.519 1571 I N -0.312 120.471 120.570 0.355 0.000 2.277 1571 I HA 0.199 4.339 4.170 -0.050 0.000 0.243 1571 I C 0.425 176.750 176.117 0.348 0.000 1.094 1571 I CA 0.913 62.392 61.300 0.298 0.000 1.393 1571 I CB 0.081 38.304 38.000 0.371 0.000 1.078 1571 I HN 0.348 nan 8.210 nan 0.000 0.417 1572 F N 1.856 122.042 119.950 0.394 0.000 2.536 1572 F HA 0.463 4.960 4.527 -0.051 0.000 0.322 1572 F C -0.946 175.091 175.800 0.395 0.000 1.144 1572 F CA -1.027 57.153 58.000 0.300 0.000 0.924 1572 F CB 1.230 40.445 39.000 0.358 0.000 1.181 1572 F HN -0.032 nan 8.300 nan 0.000 0.438 1573 Y N 2.914 123.100 120.300 -0.190 0.000 2.597 1573 Y HA 0.540 5.059 4.550 -0.051 0.000 0.340 1573 Y C -1.434 174.276 175.900 -0.316 0.000 1.097 1573 Y CA -1.342 56.688 58.100 -0.117 0.000 1.037 1573 Y CB 0.812 39.274 38.460 0.004 0.000 1.305 1573 Y HN 0.558 nan 8.280 nan 0.000 0.463 1574 Q N 2.007 121.699 119.800 -0.180 0.000 2.235 1574 Q HA 0.771 5.081 4.340 -0.050 0.000 0.250 1574 Q C -1.433 174.474 176.000 -0.154 0.000 0.909 1574 Q CA -0.269 55.158 55.803 -0.627 0.000 0.910 1574 Q CB 1.576 29.814 28.738 -0.834 0.000 1.223 1574 Q HN 1.114 nan 8.270 nan 0.000 0.432 1575 A N 2.407 125.146 122.820 -0.136 0.000 2.518 1575 A HA 0.642 4.932 4.320 -0.050 0.000 0.295 1575 A C -0.197 177.431 177.584 0.074 0.000 1.052 1575 A CA 0.203 52.265 52.037 0.042 0.000 0.824 1575 A CB 0.529 19.618 19.000 0.149 0.000 1.325 1575 A HN 1.214 nan 8.150 nan 0.000 0.394 1576 G N 0.882 109.688 108.800 0.011 0.000 2.828 1576 G HA2 0.363 4.293 3.960 -0.050 0.000 0.463 1576 G HA3 0.363 4.293 3.960 -0.050 0.000 0.463 1576 G C -0.332 174.570 174.900 0.003 0.000 1.394 1576 G CA -0.143 44.974 45.100 0.028 0.000 0.862 1576 G HN 1.871 nan 8.290 nan 0.000 0.540 1577 T N 0.438 115.007 114.554 0.025 0.000 2.916 1577 T HA 0.709 5.029 4.350 -0.050 0.000 0.298 1577 T C 0.537 175.262 174.700 0.041 0.000 1.031 1577 T CA 0.235 62.358 62.100 0.038 0.000 0.993 1577 T CB 1.521 70.418 68.868 0.049 0.000 1.045 1577 T HN 1.739 nan 8.240 nan 0.000 0.454 1578 S N 2.130 117.866 115.700 0.061 0.000 2.600 1578 S HA 0.270 4.710 4.470 -0.050 0.000 0.265 1578 S C 1.276 175.910 174.600 0.057 0.000 1.325 1578 S CA -0.645 57.591 58.200 0.060 0.000 1.002 1578 S CB 0.686 63.959 63.200 0.121 0.000 0.921 1578 S HN 0.689 nan 8.310 nan 0.000 0.554 1579 K N 0.754 121.182 120.400 0.047 0.000 2.211 1579 K HA -0.111 4.179 4.320 -0.050 0.000 0.204 1579 K C 1.860 178.495 176.600 0.058 0.000 1.047 1579 K CA 1.352 57.663 56.287 0.040 0.000 0.935 1579 K CB -0.604 31.911 32.500 0.024 0.000 0.728 1579 K HN 0.764 nan 8.250 nan 0.000 0.452 1580 A N 0.472 123.341 122.820 0.082 0.000 2.259 1580 A HA 0.186 4.476 4.320 -0.050 0.000 0.208 1580 A C 1.233 178.864 177.584 0.078 0.000 1.201 1580 A CA 0.706 52.792 52.037 0.082 0.000 0.824 1580 A CB -0.394 18.665 19.000 0.098 0.000 0.838 1580 A HN 0.406 nan 8.150 nan 0.000 0.485 1581 G N -0.331 108.514 108.800 0.075 0.000 2.147 1581 G HA2 -0.227 3.703 3.960 -0.050 0.000 0.244 1581 G HA3 -0.227 3.703 3.960 -0.050 0.000 0.244 1581 G C -0.310 174.651 174.900 0.101 0.000 1.005 1581 G CA 0.133 45.280 45.100 0.077 0.000 0.713 1581 G HN 0.532 nan 8.290 nan 0.000 0.515 1582 N N 1.397 120.165 118.700 0.114 0.000 2.400 1582 N HA 0.443 5.153 4.740 -0.050 0.000 0.288 1582 N C -2.611 172.990 175.510 0.152 0.000 1.024 1582 N CA -1.379 51.764 53.050 0.154 0.000 0.894 1582 N CB 2.339 40.917 38.487 0.152 0.000 1.173 1582 N HN 0.122 nan 8.380 nan 0.000 0.487 1583 P HA 0.152 nan 4.420 nan 0.000 0.268 1583 P C -0.293 177.027 177.300 0.034 0.000 1.205 1583 P CA 0.170 63.309 63.100 0.066 0.000 0.771 1583 P CB 0.948 32.712 31.700 0.108 0.000 0.858 1584 I N 2.870 123.357 120.570 -0.138 0.000 2.460 1584 I HA 0.393 4.533 4.170 -0.050 0.000 0.298 1584 I C 0.104 175.980 176.117 -0.402 0.000 0.989 1584 I CA -0.734 60.501 61.300 -0.109 0.000 1.173 1584 I CB 0.844 38.782 38.000 -0.104 0.000 1.338 1584 I HN 0.160 nan 8.210 nan 0.000 0.456 1585 F N 3.953 123.734 119.950 -0.283 0.000 2.532 1585 F HA 0.503 5.000 4.527 -0.051 0.000 0.321 1585 F C -0.691 174.754 175.800 -0.591 0.000 1.089 1585 F CA -0.689 57.013 58.000 -0.497 0.000 0.926 1585 F CB 1.359 40.008 39.000 -0.585 0.000 1.168 1585 F HN 0.172 nan 8.300 nan 0.000 0.459 1586 Y N 1.707 121.607 120.300 -0.665 0.000 2.331 1586 Y HA 0.362 4.882 4.550 -0.050 0.000 0.338 1586 Y C -0.914 174.764 175.900 -0.369 0.000 0.992 1586 Y CA -1.090 56.680 58.100 -0.550 0.000 1.121 1586 Y CB 1.239 39.160 38.460 -0.897 0.000 1.184 1586 Y HN 0.478 nan 8.280 nan 0.000 0.469 1587 Y N 3.297 123.631 120.300 0.057 0.000 2.356 1587 Y HA 0.578 5.098 4.550 -0.050 0.000 0.334 1587 Y C -1.031 174.977 175.900 0.179 0.000 0.958 1587 Y CA -1.277 56.965 58.100 0.237 0.000 1.196 1587 Y CB 0.900 39.489 38.460 0.215 0.000 1.137 1587 Y HN 0.368 nan 8.280 nan 0.000 0.485 1588 V N 8.470 128.189 119.914 -0.325 0.000 2.247 1588 V HA 0.259 4.349 4.120 -0.050 0.000 0.262 1588 V C 1.171 177.087 176.094 -0.296 0.000 1.096 1588 V CA 0.341 62.571 62.300 -0.116 0.000 0.895 1588 V CB -0.232 31.642 31.823 0.086 0.000 1.141 1588 V HN 1.087 nan 8.190 nan 0.000 0.478 1589 A N 6.001 128.693 122.820 -0.214 0.000 1.915 1589 A HA -0.250 4.040 4.320 -0.050 0.000 0.220 1589 A C 2.276 179.911 177.584 0.086 0.000 1.198 1589 A CA 2.486 54.522 52.037 -0.003 0.000 0.647 1589 A CB -0.432 18.679 19.000 0.185 0.000 0.825 1589 A HN 0.882 nan 8.150 nan 0.000 0.456 1590 R N -0.714 119.842 120.500 0.093 0.000 2.249 1590 R HA -0.082 4.228 4.340 -0.050 0.000 0.230 1590 R C 1.908 178.292 176.300 0.140 0.000 1.121 1590 R CA 1.520 57.695 56.100 0.125 0.000 0.997 1590 R CB -0.404 30.011 30.300 0.191 0.000 0.867 1590 R HN 0.510 nan 8.270 nan 0.000 0.465 1591 R N -0.062 120.516 120.500 0.129 0.000 2.193 1591 R HA 0.048 4.358 4.340 -0.050 0.000 0.213 1591 R C 0.289 176.709 176.300 0.201 0.000 1.055 1591 R CA 0.399 56.584 56.100 0.142 0.000 0.995 1591 R CB -0.066 30.312 30.300 0.129 0.000 0.893 1591 R HN 0.145 nan 8.270 nan 0.000 0.459 1592 F N 1.679 121.693 119.950 0.106 0.000 2.399 1592 F HA 0.213 4.709 4.527 -0.051 0.000 0.342 1592 F C -0.183 175.708 175.800 0.151 0.000 1.106 1592 F CA -0.358 57.759 58.000 0.194 0.000 1.196 1592 F CB 0.732 39.962 39.000 0.384 0.000 1.163 1592 F HN -0.398 nan 8.300 nan 0.000 0.547 1593 K N 4.679 124.664 120.400 -0.692 0.000 2.413 1593 K HA 0.226 4.516 4.320 -0.050 0.000 0.257 1593 K C -0.627 175.480 176.600 -0.822 0.000 0.946 1593 K CA -0.595 55.391 56.287 -0.503 0.000 0.823 1593 K CB 1.610 33.953 32.500 -0.262 0.000 1.109 1593 K HN 0.739 nan 8.250 nan 0.000 0.427 1594 T N 0.685 115.018 114.554 -0.368 0.000 2.939 1594 T HA 0.342 4.661 4.350 -0.050 0.000 0.312 1594 T C 0.772 175.382 174.700 -0.151 0.000 1.064 1594 T CA 0.343 62.368 62.100 -0.124 0.000 1.136 1594 T CB 0.420 69.365 68.868 0.127 0.000 1.035 1594 T HN 0.819 nan 8.240 nan 0.000 0.538 1595 G N 1.510 110.270 108.800 -0.066 0.000 2.351 1595 G HA2 0.282 4.212 3.960 -0.050 0.000 0.353 1595 G HA3 0.282 4.212 3.960 -0.050 0.000 0.353 1595 G C -0.043 174.794 174.900 -0.105 0.000 1.358 1595 G CA -0.095 44.964 45.100 -0.068 0.000 0.995 1595 G HN 0.628 nan 8.290 nan 0.000 0.611 1596 Q N 0.057 119.819 119.800 -0.063 0.000 1.618 1596 Q HA -0.255 4.055 4.340 -0.050 0.000 0.473 1596 Q C 2.430 178.383 176.000 -0.079 0.000 1.030 1596 Q CA 2.710 58.481 55.803 -0.053 0.000 0.860 1596 Q CB -0.733 27.986 28.738 -0.033 0.000 0.957 1596 Q HN 0.784 nan 8.270 nan 0.000 0.387 1597 I N -0.040 120.495 120.570 -0.057 0.000 2.439 1597 I HA -0.112 4.028 4.170 -0.050 0.000 0.251 1597 I C 1.394 177.489 176.117 -0.038 0.000 1.139 1597 I CA 1.147 62.422 61.300 -0.041 0.000 1.438 1597 I CB -1.197 36.792 38.000 -0.019 0.000 1.085 1597 I HN 0.285 nan 8.210 nan 0.000 0.427 1598 N N 2.181 120.835 118.700 -0.077 0.000 2.272 1598 N HA -0.127 4.583 4.740 -0.050 0.000 0.185 1598 N C 1.969 177.571 175.510 0.152 0.000 1.014 1598 N CA 1.606 54.641 53.050 -0.026 0.000 0.870 1598 N CB -0.674 37.645 38.487 -0.279 0.000 0.975 1598 N HN 0.483 nan 8.380 nan 0.000 0.433 1599 G N 0.944 109.684 108.800 -0.100 0.000 2.511 1599 G HA2 -0.155 3.775 3.960 -0.050 0.000 0.217 1599 G HA3 -0.155 3.775 3.960 -0.050 0.000 0.217 1599 G C 0.679 175.468 174.900 -0.185 0.000 1.133 1599 G CA 0.626 45.399 45.100 -0.545 0.000 0.792 1599 G HN 0.451 nan 8.290 nan 0.000 0.539 1600 D N -0.177 120.190 120.400 -0.054 0.000 2.349 1600 D HA 0.106 4.716 4.640 -0.050 0.000 0.214 1600 D C 2.122 178.519 176.300 0.162 0.000 1.063 1600 D CA -0.215 53.819 54.000 0.056 0.000 0.847 1600 D CB 0.035 40.838 40.800 0.004 0.000 0.933 1600 D HN 0.319 nan 8.370 nan 0.000 0.513 1601 L N 0.153 121.486 121.223 0.183 0.000 2.007 1601 L HA -0.027 4.283 4.340 -0.050 0.000 0.205 1601 L C 2.452 179.532 176.870 0.350 0.000 1.073 1601 L CA 0.672 55.663 54.840 0.252 0.000 0.744 1601 L CB -0.465 41.718 42.059 0.206 0.000 0.898 1601 L HN 0.121 nan 8.230 nan 0.000 0.435 1602 L N 0.225 121.697 121.223 0.415 0.000 2.021 1602 L HA -0.296 4.014 4.340 -0.050 0.000 0.215 1602 L C 2.465 179.611 176.870 0.459 0.000 1.074 1602 L CA 2.020 57.193 54.840 0.555 0.000 0.760 1602 L CB -0.161 42.325 42.059 0.711 0.000 0.889 1602 L HN 0.296 nan 8.230 nan 0.000 0.433 1603 I N -1.704 119.045 120.570 0.300 0.000 2.617 1603 I HA -0.283 3.857 4.170 -0.050 0.000 0.256 1603 I C 2.262 178.339 176.117 -0.066 0.000 1.167 1603 I CA 0.615 61.833 61.300 -0.136 0.000 1.469 1603 I CB -0.008 37.724 38.000 -0.447 0.000 1.098 1603 I HN 0.312 nan 8.210 nan 0.000 0.436 1604 Y N 0.162 120.451 120.300 -0.018 0.000 2.395 1604 Y HA -0.216 4.304 4.550 -0.050 0.000 0.293 1604 Y C 2.373 178.328 175.900 0.093 0.000 1.123 1604 Y CA 1.858 59.949 58.100 -0.014 0.000 1.227 1604 Y CB -0.524 37.948 38.460 0.020 0.000 1.012 1604 Y HN 0.363 nan 8.280 nan 0.000 0.552 1605 H N -0.539 118.537 119.070 0.009 0.000 2.343 1605 H HA -0.045 4.481 4.556 -0.051 0.000 0.303 1605 H C 2.063 177.434 175.328 0.071 0.000 1.068 1605 H CA 2.158 58.211 56.048 0.008 0.000 1.359 1605 H CB -0.497 29.376 29.762 0.186 0.000 1.402 1605 H HN 0.131 nan 8.280 nan 0.000 0.515 1606 V N 0.813 120.653 119.914 -0.123 0.000 2.594 1606 V HA -0.184 3.906 4.120 -0.050 0.000 0.253 1606 V C 2.581 178.589 176.094 -0.143 0.000 1.069 1606 V CA 1.480 63.574 62.300 -0.342 0.000 1.082 1606 V CB -0.735 30.852 31.823 -0.394 0.000 0.680 1606 V HN 0.358 nan 8.190 nan 0.000 0.469 1607 L N -0.231 120.944 121.223 -0.081 0.000 1.988 1607 L HA -0.081 4.228 4.340 -0.050 0.000 0.207 1607 L C 2.189 178.972 176.870 -0.145 0.000 1.071 1607 L CA 1.878 56.686 54.840 -0.053 0.000 0.744 1607 L CB -0.450 41.516 42.059 -0.156 0.000 0.893 1607 L HN 0.177 nan 8.230 nan 0.000 0.433 1608 L N -0.894 120.202 121.223 -0.212 0.000 2.261 1608 L HA -0.195 4.115 4.340 -0.050 0.000 0.216 1608 L C 2.154 178.992 176.870 -0.055 0.000 1.114 1608 L CA 1.503 56.238 54.840 -0.174 0.000 0.777 1608 L CB -1.054 40.852 42.059 -0.254 0.000 0.910 1608 L HN 0.380 nan 8.230 nan 0.000 0.440 1609 T N -0.551 113.987 114.554 -0.026 0.000 2.939 1609 T HA 0.013 4.333 4.350 -0.050 0.000 0.254 1609 T C 1.943 176.743 174.700 0.166 0.000 1.041 1609 T CA 0.646 62.839 62.100 0.155 0.000 1.142 1609 T CB 0.081 69.104 68.868 0.258 0.000 0.874 1609 T HN 0.175 nan 8.240 nan 0.000 0.452 1610 L N 0.622 121.773 121.223 -0.121 0.000 2.209 1610 L HA 0.119 4.429 4.340 -0.050 0.000 0.207 1610 L C 2.613 179.058 176.870 -0.708 0.000 1.094 1610 L CA 0.827 55.385 54.840 -0.471 0.000 0.790 1610 L CB -0.301 41.429 42.059 -0.549 0.000 0.932 1610 L HN 0.202 nan 8.230 nan 0.000 0.447 1611 K N 0.712 120.608 120.400 -0.841 0.000 2.089 1611 K HA -0.212 4.077 4.320 -0.050 0.000 0.210 1611 K C -0.557 175.718 176.600 -0.541 0.000 1.048 1611 K CA 1.788 57.365 56.287 -1.185 0.000 0.926 1611 K CB -0.681 31.518 32.500 -0.502 0.000 0.714 1611 K HN 0.179 nan 8.250 nan 0.000 0.448 1612 P HA -0.130 nan 4.420 nan 0.000 0.218 1612 P C 0.382 177.577 177.300 -0.174 0.000 1.149 1612 P CA 1.295 64.284 63.100 -0.184 0.000 0.817 1612 P CB 0.056 31.619 31.700 -0.228 0.000 0.785 1613 Y N -2.467 117.773 120.300 -0.100 0.000 2.524 1613 Y HA 0.080 4.600 4.550 -0.050 0.000 0.270 1613 Y C 2.084 177.985 175.900 0.002 0.000 1.094 1613 Y CA -0.324 57.777 58.100 0.001 0.000 1.276 1613 Y CB -1.658 36.883 38.460 0.135 0.000 1.130 1613 Y HN 0.061 nan 8.280 nan 0.000 0.536 1614 Y N -1.088 119.163 120.300 -0.083 0.000 2.797 1614 Y HA 0.185 4.704 4.550 -0.050 0.000 0.307 1614 Y C 1.621 177.745 175.900 0.374 0.000 1.168 1614 Y CA -0.033 58.021 58.100 -0.077 0.000 1.388 1614 Y CB -0.410 37.893 38.460 -0.261 0.000 0.985 1614 Y HN 0.078 nan 8.280 nan 0.000 0.545 1615 A N 0.333 123.493 122.820 0.568 0.000 2.220 1615 A HA 0.219 4.509 4.320 -0.050 0.000 0.211 1615 A C 0.752 178.455 177.584 0.198 0.000 1.176 1615 A CA -0.236 51.965 52.037 0.272 0.000 0.834 1615 A CB 0.197 19.222 19.000 0.042 0.000 0.868 1615 A HN 0.302 nan 8.150 nan 0.000 0.488 1616 K N 0.426 121.001 120.400 0.291 0.000 2.350 1616 K HA 0.405 4.695 4.320 -0.050 0.000 0.241 1616 K C -3.074 173.745 176.600 0.364 0.000 0.994 1616 K CA -2.476 53.960 56.287 0.248 0.000 0.839 1616 K CB 1.666 34.287 32.500 0.202 0.000 1.244 1616 K HN -0.094 nan 8.250 nan 0.000 0.443 1617 P HA -0.038 nan 4.420 nan 0.000 0.262 1617 P C -1.377 176.111 177.300 0.313 0.000 1.199 1617 P CA 0.532 63.757 63.100 0.208 0.000 0.763 1617 P CB -0.171 31.595 31.700 0.111 0.000 0.790 1618 Y N 0.233 120.623 120.300 0.151 0.000 2.634 1618 Y HA 0.765 5.285 4.550 -0.051 0.000 0.340 1618 Y C -0.336 175.636 175.900 0.119 0.000 1.058 1618 Y CA -1.381 56.835 58.100 0.193 0.000 1.081 1618 Y CB 1.652 40.282 38.460 0.283 0.000 1.295 1618 Y HN 0.267 nan 8.280 nan 0.000 0.487 1619 E N 1.177 121.510 120.200 0.222 0.000 2.392 1619 E HA 0.672 4.992 4.350 -0.050 0.000 0.269 1619 E C -1.579 175.105 176.600 0.140 0.000 0.924 1619 E CA -1.012 55.409 56.400 0.036 0.000 0.784 1619 E CB 3.310 33.071 29.700 0.100 0.000 1.292 1619 E HN 0.589 nan 8.360 nan 0.000 0.447 1620 I N 1.278 121.834 120.570 -0.023 0.000 2.582 1620 I HA 0.326 4.466 4.170 -0.050 0.000 0.292 1620 I C -1.009 175.053 176.117 -0.093 0.000 1.066 1620 I CA -1.082 60.215 61.300 -0.005 0.000 1.053 1620 I CB 2.138 40.165 38.000 0.045 0.000 1.241 1620 I HN 0.167 nan 8.210 nan 0.000 0.421 1621 V N 6.674 126.464 119.914 -0.206 0.000 2.370 1621 V HA 0.321 4.411 4.120 -0.050 0.000 0.283 1621 V C -0.113 175.947 176.094 -0.057 0.000 1.023 1621 V CA -0.634 61.572 62.300 -0.156 0.000 0.857 1621 V CB 1.931 33.464 31.823 -0.484 0.000 0.985 1621 V HN 0.387 nan 8.190 nan 0.000 0.443 1622 V N 4.148 124.083 119.914 0.035 0.000 2.333 1622 V HA 0.278 4.367 4.120 -0.050 0.000 0.274 1622 V C -0.006 176.200 176.094 0.186 0.000 1.028 1622 V CA -0.510 61.867 62.300 0.129 0.000 0.851 1622 V CB 1.563 33.411 31.823 0.042 0.000 1.000 1622 V HN 0.883 nan 8.190 nan 0.000 0.456 1623 D N 4.872 125.414 120.400 0.236 0.000 2.422 1623 D HA 0.225 4.834 4.640 -0.050 0.000 0.227 1623 D C 0.650 177.086 176.300 0.226 0.000 1.190 1623 D CA -0.012 54.162 54.000 0.290 0.000 0.905 1623 D CB 0.880 41.849 40.800 0.281 0.000 1.034 1623 D HN 0.474 nan 8.370 nan 0.000 0.507 1624 L N 2.826 124.166 121.223 0.194 0.000 2.611 1624 L HA 0.081 4.390 4.340 -0.050 0.000 0.229 1624 L C 1.130 178.064 176.870 0.106 0.000 1.137 1624 L CA -0.126 54.793 54.840 0.132 0.000 0.901 1624 L CB -0.418 41.704 42.059 0.105 0.000 1.098 1624 L HN 0.409 nan 8.230 nan 0.000 0.456 1625 T N -2.727 111.910 114.554 0.139 0.000 2.905 1625 T HA -0.140 4.180 4.350 -0.050 0.000 0.299 1625 T C 1.013 175.809 174.700 0.160 0.000 1.024 1625 T CA 0.216 62.393 62.100 0.129 0.000 1.151 1625 T CB 0.084 69.077 68.868 0.208 0.000 0.987 1625 T HN 0.512 nan 8.240 nan 0.000 0.535 1626 H N 0.779 119.815 119.070 -0.056 0.000 3.010 1626 H HA -0.183 4.343 4.556 -0.050 0.000 0.272 1626 H C -0.315 174.916 175.328 -0.161 0.000 1.151 1626 H CA 1.156 57.091 56.048 -0.189 0.000 1.159 1626 H CB -1.588 28.004 29.762 -0.283 0.000 1.295 1626 H HN 0.877 nan 8.280 nan 0.000 0.344 1627 T N 0.792 115.283 114.554 -0.105 0.000 2.793 1627 T HA 0.364 4.684 4.350 -0.050 0.000 0.289 1627 T C 1.003 175.499 174.700 -0.340 0.000 0.956 1627 T CA 0.542 62.561 62.100 -0.135 0.000 1.177 1627 T CB 1.253 70.147 68.868 0.043 0.000 0.897 1627 T HN 0.535 nan 8.240 nan 0.000 0.533 1628 G N 3.706 112.103 108.800 -0.671 0.000 3.108 1628 G HA2 0.545 4.474 3.960 -0.050 0.000 0.268 1628 G HA3 0.545 4.474 3.960 -0.050 0.000 0.268 1628 G C -2.009 171.877 174.900 -1.689 0.000 1.361 1628 G CA -1.547 42.896 45.100 -1.096 0.000 1.047 1628 G HN 0.272 nan 8.290 nan 0.000 0.540 1629 P HA -0.138 nan 4.420 nan 0.000 0.216 1629 P C 2.109 179.172 177.300 -0.395 0.000 1.153 1629 P CA 2.311 64.912 63.100 -0.832 0.000 0.858 1629 P CB 0.070 31.587 31.700 -0.303 0.000 0.789 1630 S N -1.750 113.754 115.700 -0.327 0.000 2.547 1630 S HA -0.059 4.381 4.470 -0.050 0.000 0.235 1630 S C 1.232 175.777 174.600 -0.093 0.000 0.980 1630 S CA 0.965 59.075 58.200 -0.149 0.000 0.941 1630 S CB -1.340 61.790 63.200 -0.116 0.000 0.763 1630 S HN 0.247 nan 8.310 nan 0.000 0.532 1631 N N 1.061 119.667 118.700 -0.157 0.000 2.205 1631 N HA 0.142 4.852 4.740 -0.050 0.000 0.201 1631 N C 0.308 175.978 175.510 0.267 0.000 1.128 1631 N CA -0.440 52.662 53.050 0.088 0.000 0.867 1631 N CB 0.280 38.763 38.487 -0.008 0.000 0.996 1631 N HN 0.522 nan 8.380 nan 0.000 0.503 1632 R N 0.802 121.368 120.500 0.111 0.000 2.784 1632 R HA 0.065 4.375 4.340 -0.050 0.000 0.266 1632 R C -0.859 175.863 176.300 0.704 0.000 1.044 1632 R CA 0.083 56.349 56.100 0.278 0.000 1.151 1632 R CB 0.214 30.805 30.300 0.486 0.000 1.037 1632 R HN -0.029 nan 8.270 nan 0.000 0.478 1633 F N 1.857 122.053 119.950 0.410 0.000 2.391 1633 F HA 0.275 4.772 4.527 -0.050 0.000 0.359 1633 F C 0.692 176.858 175.800 0.610 0.000 1.122 1633 F CA -1.162 57.184 58.000 0.576 0.000 1.120 1633 F CB 1.517 40.648 39.000 0.218 0.000 1.142 1633 F HN 0.373 nan 8.300 nan 0.000 0.483 1634 K N 1.800 122.657 120.400 0.762 0.000 2.286 1634 K HA 0.036 4.325 4.320 -0.050 0.000 0.256 1634 K C 1.135 178.031 176.600 0.494 0.000 0.999 1634 K CA -0.148 56.484 56.287 0.576 0.000 0.908 1634 K CB 0.500 33.260 32.500 0.433 0.000 0.981 1634 K HN 0.590 nan 8.250 nan 0.000 0.500 1635 T N 1.453 116.263 114.554 0.428 0.000 2.665 1635 T HA -0.164 4.156 4.350 -0.050 0.000 0.268 1635 T C 1.082 175.926 174.700 0.240 0.000 1.035 1635 T CA 1.791 64.076 62.100 0.307 0.000 1.151 1635 T CB -0.222 68.851 68.868 0.341 0.000 0.862 1635 T HN 0.530 nan 8.240 nan 0.000 0.438 1636 D N 0.099 120.652 120.400 0.256 0.000 2.219 1636 D HA 0.001 4.611 4.640 -0.050 0.000 0.205 1636 D C 1.583 178.046 176.300 0.272 0.000 0.970 1636 D CA 0.454 54.584 54.000 0.217 0.000 0.851 1636 D CB -0.321 40.589 40.800 0.184 0.000 0.943 1636 D HN 0.334 nan 8.370 nan 0.000 0.488 1637 F N 1.137 121.193 119.950 0.177 0.000 2.187 1637 F HA 0.058 4.555 4.527 -0.051 0.000 0.295 1637 F C 1.982 177.944 175.800 0.271 0.000 1.091 1637 F CA 0.552 58.651 58.000 0.164 0.000 1.308 1637 F CB -0.541 38.569 39.000 0.184 0.000 1.030 1637 F HN -0.125 nan 8.300 nan 0.000 0.487 1638 L N 0.173 121.510 121.223 0.191 0.000 1.989 1638 L HA -0.267 4.043 4.340 -0.050 0.000 0.211 1638 L C 2.652 179.677 176.870 0.257 0.000 1.071 1638 L CA 2.164 57.130 54.840 0.210 0.000 0.749 1638 L CB -0.795 41.379 42.059 0.191 0.000 0.890 1638 L HN 0.422 nan 8.230 nan 0.000 0.431 1639 S N -0.962 114.871 115.700 0.221 0.000 2.440 1639 S HA -0.220 4.219 4.470 -0.050 0.000 0.238 1639 S C 1.790 176.499 174.600 0.183 0.000 1.010 1639 S CA 1.047 59.396 58.200 0.248 0.000 0.972 1639 S CB -0.377 62.906 63.200 0.139 0.000 0.774 1639 S HN 0.469 nan 8.310 nan 0.000 0.501 1640 K N -0.052 120.378 120.400 0.051 0.000 2.155 1640 K HA -0.026 4.264 4.320 -0.050 0.000 0.203 1640 K C 1.552 178.045 176.600 -0.178 0.000 1.052 1640 K CA 1.237 57.465 56.287 -0.098 0.000 0.948 1640 K CB -0.274 32.101 32.500 -0.209 0.000 0.728 1640 K HN 0.526 nan 8.250 nan 0.000 0.448 1641 W N 0.126 121.265 121.300 -0.269 0.000 2.421 1641 W HA -0.086 4.545 4.660 -0.050 0.000 0.270 1641 W C 1.200 177.584 176.519 -0.225 0.000 1.233 1641 W CA 0.671 57.836 57.345 -0.301 0.000 1.226 1641 W CB -0.224 28.882 29.460 -0.590 0.000 1.121 1641 W HN -0.028 nan 8.180 nan 0.000 0.579 1642 F N -0.941 119.129 119.950 0.201 0.000 2.693 1642 F HA 0.091 4.588 4.527 -0.051 0.000 0.303 1642 F C 1.610 177.377 175.800 -0.055 0.000 1.097 1642 F CA 0.254 58.241 58.000 -0.022 0.000 1.330 1642 F CB -0.192 38.727 39.000 -0.133 0.000 1.067 1642 F HN -0.161 nan 8.300 nan 0.000 0.565 1643 V N -4.286 115.753 119.914 0.208 0.000 3.305 1643 V HA 0.072 4.162 4.120 -0.050 0.000 0.247 1643 V C 1.551 177.690 176.094 0.074 0.000 1.426 1643 V CA 0.529 62.905 62.300 0.127 0.000 1.162 1643 V CB -0.243 31.609 31.823 0.048 0.000 0.961 1643 V HN -0.021 nan 8.190 nan 0.000 0.449 1644 V N -2.413 117.464 119.914 -0.062 0.000 3.383 1644 V HA 0.256 4.346 4.120 -0.050 0.000 0.272 1644 V C 0.764 176.548 176.094 -0.517 0.000 1.181 1644 V CA 0.730 62.836 62.300 -0.324 0.000 1.171 1644 V CB -1.605 29.885 31.823 -0.555 0.000 0.800 1644 V HN 0.332 nan 8.190 nan 0.000 0.515 1645 F N 0.010 119.886 119.950 -0.123 0.000 2.523 1645 F HA 0.737 5.234 4.527 -0.050 0.000 0.329 1645 F C -2.129 173.390 175.800 -0.468 0.000 1.061 1645 F CA -2.905 54.843 58.000 -0.420 0.000 0.967 1645 F CB 1.030 39.542 39.000 -0.813 0.000 1.218 1645 F HN -0.182 nan 8.300 nan 0.000 0.480 1646 P HA 0.120 nan 4.420 nan 0.000 0.272 1646 P C 0.639 177.569 177.300 -0.617 0.000 1.223 1646 P CA 0.256 62.901 63.100 -0.757 0.000 0.784 1646 P CB 0.782 31.527 31.700 -1.592 0.000 0.923 1647 G N 1.504 110.149 108.800 -0.258 0.000 2.450 1647 G HA2 -0.265 3.665 3.960 -0.050 0.000 0.220 1647 G HA3 -0.265 3.665 3.960 -0.050 0.000 0.220 1647 G C 1.049 175.949 174.900 -0.001 0.000 1.130 1647 G CA 0.657 45.776 45.100 0.032 0.000 0.760 1647 G HN 0.608 nan 8.290 nan 0.000 0.557 1648 F N 0.944 120.875 119.950 -0.032 0.000 2.325 1648 F HA 0.432 4.929 4.527 -0.050 0.000 0.299 1648 F C 2.550 178.303 175.800 -0.078 0.000 1.090 1648 F CA 0.152 58.131 58.000 -0.035 0.000 1.392 1648 F CB -0.786 38.196 39.000 -0.031 0.000 1.053 1648 F HN 0.175 nan 8.300 nan 0.000 0.521 1649 A N 0.691 123.166 122.820 -0.575 0.000 1.877 1649 A HA -0.148 4.141 4.320 -0.050 0.000 0.216 1649 A C 2.067 179.520 177.584 -0.217 0.000 1.186 1649 A CA 1.692 53.473 52.037 -0.427 0.000 0.620 1649 A CB -1.609 16.763 19.000 -1.047 0.000 0.822 1649 A HN 0.548 nan 8.150 nan 0.000 0.443 1650 Y N 0.736 120.966 120.300 -0.116 0.000 2.181 1650 Y HA -0.189 4.330 4.550 -0.051 0.000 0.288 1650 Y C 2.118 177.968 175.900 -0.083 0.000 1.146 1650 Y CA 1.221 59.263 58.100 -0.096 0.000 1.164 1650 Y CB -0.163 38.262 38.460 -0.059 0.000 0.982 1650 Y HN 0.337 nan 8.280 nan 0.000 0.515 1651 D N -0.555 119.913 120.400 0.113 0.000 2.277 1651 D HA -0.113 4.497 4.640 -0.050 0.000 0.208 1651 D C 1.185 177.494 176.300 0.015 0.000 0.962 1651 D CA 0.656 54.695 54.000 0.065 0.000 0.865 1651 D CB -0.317 40.540 40.800 0.095 0.000 0.939 1651 D HN 0.382 nan 8.370 nan 0.000 0.510 1652 N N 0.471 119.189 118.700 0.030 0.000 2.494 1652 N HA -0.028 4.682 4.740 -0.050 0.000 0.182 1652 N C 0.211 175.521 175.510 -0.332 0.000 1.076 1652 N CA 0.071 53.127 53.050 0.010 0.000 0.908 1652 N CB 0.526 39.187 38.487 0.290 0.000 0.967 1652 N HN 0.020 nan 8.380 nan 0.000 0.449 1653 V N 1.747 121.347 119.914 -0.524 0.000 2.403 1653 V HA -0.007 4.083 4.120 -0.050 0.000 0.265 1653 V C 1.253 177.127 176.094 -0.365 0.000 1.034 1653 V CA 0.278 62.142 62.300 -0.727 0.000 1.036 1653 V CB 0.601 32.115 31.823 -0.515 0.000 1.032 1653 V HN 0.172 nan 8.190 nan 0.000 0.478 1654 S N 3.394 118.914 115.700 -0.299 0.000 2.414 1654 S HA 0.273 4.713 4.470 -0.050 0.000 0.227 1654 S C 0.718 175.192 174.600 -0.209 0.000 1.022 1654 S CA 0.926 59.026 58.200 -0.167 0.000 0.958 1654 S CB 0.184 63.339 63.200 -0.075 0.000 0.797 1654 S HN 0.986 nan 8.310 nan 0.000 0.493 1655 A N 0.192 122.825 122.820 -0.311 0.000 2.604 1655 A HA 0.650 4.940 4.320 -0.050 0.000 0.295 1655 A C -1.612 175.587 177.584 -0.642 0.000 1.067 1655 A CA -0.532 51.203 52.037 -0.503 0.000 0.683 1655 A CB 1.307 19.920 19.000 -0.646 0.000 1.281 1655 A HN 0.034 nan 8.150 nan 0.000 0.407 1656 V N 2.248 121.737 119.914 -0.708 0.000 2.398 1656 V HA 0.317 4.407 4.120 -0.050 0.000 0.282 1656 V C -1.366 174.322 176.094 -0.678 0.000 1.014 1656 V CA -0.341 61.614 62.300 -0.575 0.000 0.838 1656 V CB 0.480 32.087 31.823 -0.360 0.000 1.018 1656 V HN 0.730 nan 8.190 nan 0.000 0.432 1657 Y N 4.652 124.824 120.300 -0.214 0.000 2.402 1657 Y HA 0.498 5.017 4.550 -0.050 0.000 0.333 1657 Y C 0.477 176.263 175.900 -0.191 0.000 1.076 1657 Y CA -0.311 57.672 58.100 -0.195 0.000 1.299 1657 Y CB 0.761 39.138 38.460 -0.139 0.000 1.197 1657 Y HN 0.450 nan 8.280 nan 0.000 0.517 1658 I N 4.828 125.288 120.570 -0.184 0.000 2.354 1658 I HA 0.139 4.279 4.170 -0.050 0.000 0.286 1658 I C -0.954 175.185 176.117 0.038 0.000 1.007 1658 I CA -0.757 60.397 61.300 -0.243 0.000 1.167 1658 I CB 0.641 38.136 38.000 -0.841 0.000 1.320 1658 I HN 0.542 nan 8.210 nan 0.000 0.458 1659 Y N 6.448 126.764 120.300 0.026 0.000 2.360 1659 Y HA 0.299 4.818 4.550 -0.051 0.000 0.337 1659 Y C 0.791 176.765 175.900 0.124 0.000 1.039 1659 Y CA -0.848 57.313 58.100 0.101 0.000 1.109 1659 Y CB 0.980 39.506 38.460 0.111 0.000 1.201 1659 Y HN 0.651 nan 8.280 nan 0.000 0.458 1660 N N 2.614 120.937 118.700 -0.628 0.000 2.738 1660 N HA -0.296 4.414 4.740 -0.050 0.000 0.249 1660 N C -0.778 174.687 175.510 -0.075 0.000 1.047 1660 N CA 0.290 53.088 53.050 -0.420 0.000 0.707 1660 N CB -0.917 37.290 38.487 -0.466 0.000 0.937 1660 N HN 0.590 nan 8.380 nan 0.000 0.545 1661 C N 1.503 120.836 119.300 0.054 0.000 2.657 1661 C HA 0.256 4.686 4.460 -0.050 0.000 0.420 1661 C C 0.639 175.687 174.990 0.097 0.000 1.323 1661 C CA 0.039 59.145 59.018 0.145 0.000 1.894 1661 C CB -0.331 27.600 27.740 0.318 0.000 2.681 1661 C HN 0.650 nan 8.230 nan 0.000 0.613 1662 N N 2.402 121.165 118.700 0.105 0.000 2.629 1662 N HA 0.408 5.118 4.740 -0.050 0.000 0.279 1662 N C 0.272 175.846 175.510 0.106 0.000 1.344 1662 N CA -0.615 52.488 53.050 0.088 0.000 0.789 1662 N CB 0.686 39.208 38.487 0.058 0.000 1.508 1662 N HN 0.430 nan 8.380 nan 0.000 0.516 1663 S N -0.852 114.913 115.700 0.108 0.000 2.369 1663 S HA -0.191 4.249 4.470 -0.050 0.000 0.225 1663 S C 1.154 175.805 174.600 0.084 0.000 1.043 1663 S CA 1.668 59.927 58.200 0.097 0.000 1.074 1663 S CB -0.743 62.533 63.200 0.127 0.000 0.962 1663 S HN 0.668 nan 8.310 nan 0.000 0.433 1664 W N 2.267 123.584 121.300 0.028 0.000 2.318 1664 W HA -0.226 4.404 4.660 -0.051 0.000 0.313 1664 W C 2.022 178.590 176.519 0.082 0.000 1.221 1664 W CA 1.595 58.961 57.345 0.036 0.000 1.266 1664 W CB -0.686 28.765 29.460 -0.014 0.000 1.150 1664 W HN 0.044 nan 8.180 nan 0.000 0.496 1665 V N 1.104 121.049 119.914 0.052 0.000 2.343 1665 V HA -0.314 3.776 4.120 -0.050 0.000 0.247 1665 V C 2.505 178.540 176.094 -0.098 0.000 1.051 1665 V CA 2.330 64.582 62.300 -0.080 0.000 1.036 1665 V CB -1.162 30.750 31.823 0.149 0.000 0.654 1665 V HN 0.277 nan 8.190 nan 0.000 0.451 1666 R N 0.499 120.976 120.500 -0.038 0.000 2.094 1666 R HA -0.275 4.035 4.340 -0.050 0.000 0.239 1666 R C 2.356 178.598 176.300 -0.098 0.000 1.137 1666 R CA 2.350 58.427 56.100 -0.038 0.000 0.943 1666 R CB -0.358 29.927 30.300 -0.025 0.000 0.850 1666 R HN 0.527 nan 8.270 nan 0.000 0.433 1667 E N -0.117 119.980 120.200 -0.172 0.000 2.051 1667 E HA -0.251 4.069 4.350 -0.050 0.000 0.192 1667 E C 1.760 178.218 176.600 -0.237 0.000 0.991 1667 E CA 1.761 58.038 56.400 -0.206 0.000 0.799 1667 E CB -0.694 28.856 29.700 -0.251 0.000 0.748 1667 E HN 0.539 nan 8.360 nan 0.000 0.449 1668 Y N 1.108 121.044 120.300 -0.607 0.000 2.114 1668 Y HA -0.262 4.258 4.550 -0.050 0.000 0.282 1668 Y C 2.401 178.251 175.900 -0.084 0.000 1.165 1668 Y CA 2.997 60.815 58.100 -0.470 0.000 1.148 1668 Y CB -0.801 37.094 38.460 -0.941 0.000 0.972 1668 Y HN 0.267 nan 8.280 nan 0.000 0.504 1669 T N -2.601 111.948 114.554 -0.007 0.000 3.035 1669 T HA -0.091 4.229 4.350 -0.050 0.000 0.268 1669 T C 1.743 176.396 174.700 -0.078 0.000 1.109 1669 T CA 1.337 63.427 62.100 -0.016 0.000 1.119 1669 T CB -0.199 68.700 68.868 0.052 0.000 0.900 1669 T HN 0.167 nan 8.240 nan 0.000 0.503 1670 K N -0.052 120.294 120.400 -0.089 0.000 2.076 1670 K HA 0.122 4.412 4.320 -0.050 0.000 0.204 1670 K C 1.886 178.424 176.600 -0.103 0.000 1.051 1670 K CA 0.658 56.894 56.287 -0.085 0.000 0.949 1670 K CB -0.509 31.948 32.500 -0.071 0.000 0.726 1670 K HN 0.414 nan 8.250 nan 0.000 0.443 1671 Y N 0.183 120.304 120.300 -0.298 0.000 2.293 1671 Y HA -0.116 4.404 4.550 -0.050 0.000 0.291 1671 Y C 0.871 176.443 175.900 -0.546 0.000 1.137 1671 Y CA 1.484 59.334 58.100 -0.417 0.000 1.202 1671 Y CB 0.207 38.358 38.460 -0.516 0.000 0.990 1671 Y HN 0.178 nan 8.280 nan 0.000 0.537 1672 H N 0.474 119.287 119.070 -0.429 0.000 2.472 1672 H HA 0.119 4.644 4.556 -0.051 0.000 0.287 1672 H C 1.721 176.864 175.328 -0.308 0.000 1.112 1672 H CA 0.413 56.180 56.048 -0.468 0.000 1.021 1672 H CB 0.021 29.480 29.762 -0.505 0.000 1.635 1672 H HN 0.498 nan 8.280 nan 0.000 0.559 1673 E N 1.942 122.027 120.200 -0.190 0.000 2.273 1673 E HA -0.186 4.134 4.350 -0.050 0.000 0.198 1673 E C 1.217 177.725 176.600 -0.153 0.000 1.002 1673 E CA 0.764 57.079 56.400 -0.142 0.000 0.828 1673 E CB 0.178 29.802 29.700 -0.127 0.000 0.747 1673 E HN 0.502 nan 8.360 nan 0.000 0.491 1674 R N -0.090 120.304 120.500 -0.177 0.000 2.055 1674 R HA 0.055 4.364 4.340 -0.050 0.000 0.226 1674 R C 2.847 179.014 176.300 -0.221 0.000 1.135 1674 R CA 1.106 57.100 56.100 -0.177 0.000 0.959 1674 R CB -0.411 29.788 30.300 -0.168 0.000 0.854 1674 R HN 0.188 nan 8.270 nan 0.000 0.431 1675 L N 1.115 122.199 121.223 -0.232 0.000 2.083 1675 L HA -0.125 4.185 4.340 -0.050 0.000 0.209 1675 L C 1.775 178.287 176.870 -0.597 0.000 1.083 1675 L CA 1.050 55.663 54.840 -0.379 0.000 0.752 1675 L CB -0.220 41.689 42.059 -0.249 0.000 0.899 1675 L HN 0.179 nan 8.230 nan 0.000 0.433 1676 L N -1.029 119.986 121.223 -0.348 0.000 2.672 1676 L HA 0.011 4.321 4.340 -0.050 0.000 0.236 1676 L C 2.160 178.905 176.870 -0.210 0.000 1.186 1676 L CA -0.066 54.612 54.840 -0.269 0.000 0.977 1676 L CB -0.615 41.393 42.059 -0.085 0.000 1.203 1676 L HN 0.156 nan 8.230 nan 0.000 0.448 1677 T N 0.107 114.515 114.554 -0.243 0.000 2.788 1677 T HA -0.131 4.189 4.350 -0.050 0.000 0.268 1677 T C 1.915 176.524 174.700 -0.152 0.000 1.044 1677 T CA 1.760 63.756 62.100 -0.173 0.000 1.139 1677 T CB -0.053 68.711 68.868 -0.172 0.000 0.867 1677 T HN 0.535 nan 8.240 nan 0.000 0.454 1678 G N 0.677 109.357 108.800 -0.200 0.000 2.443 1678 G HA2 0.019 3.949 3.960 -0.050 0.000 0.219 1678 G HA3 0.019 3.949 3.960 -0.050 0.000 0.219 1678 G C 1.431 176.284 174.900 -0.078 0.000 1.131 1678 G CA 0.538 45.553 45.100 -0.140 0.000 0.775 1678 G HN 0.568 nan 8.290 nan 0.000 0.547 1679 L N -0.533 120.652 121.223 -0.063 0.000 2.477 1679 L HA 0.231 4.541 4.340 -0.050 0.000 0.220 1679 L C 1.355 178.222 176.870 -0.006 0.000 1.106 1679 L CA -0.035 54.797 54.840 -0.013 0.000 0.851 1679 L CB 0.020 42.095 42.059 0.026 0.000 0.994 1679 L HN 0.025 nan 8.230 nan 0.000 0.462 1680 K N 1.281 121.662 120.400 -0.032 0.000 2.382 1680 K HA 0.221 4.510 4.320 -0.050 0.000 0.286 1680 K C 0.988 177.572 176.600 -0.026 0.000 1.062 1680 K CA 0.826 57.097 56.287 -0.027 0.000 1.000 1680 K CB 0.137 32.604 32.500 -0.055 0.000 0.954 1680 K HN 0.232 nan 8.250 nan 0.000 0.470 1681 G N 2.220 111.015 108.800 -0.009 0.000 2.195 1681 G HA2 -0.283 3.647 3.960 -0.050 0.000 0.246 1681 G HA3 -0.283 3.647 3.960 -0.050 0.000 0.246 1681 G C 0.149 175.046 174.900 -0.006 0.000 0.984 1681 G CA 0.209 45.302 45.100 -0.013 0.000 0.633 1681 G HN 0.635 nan 8.290 nan 0.000 0.525 1682 S N 1.363 117.060 115.700 -0.005 0.000 2.571 1682 S HA 0.272 4.712 4.470 -0.050 0.000 0.297 1682 S C 1.934 176.524 174.600 -0.016 0.000 1.234 1682 S CA 0.897 59.087 58.200 -0.017 0.000 1.120 1682 S CB 0.232 63.415 63.200 -0.029 0.000 0.923 1682 S HN 0.653 nan 8.310 nan 0.000 0.504 1683 K N 4.663 125.049 120.400 -0.022 0.000 2.360 1683 K HA -0.083 4.206 4.320 -0.050 0.000 0.201 1683 K C 1.606 178.170 176.600 -0.059 0.000 1.046 1683 K CA 0.969 57.243 56.287 -0.022 0.000 0.945 1683 K CB -0.034 32.458 32.500 -0.014 0.000 0.750 1683 K HN 0.502 nan 8.250 nan 0.000 0.464 1684 R N 0.763 121.211 120.500 -0.087 0.000 2.236 1684 R HA 0.142 4.452 4.340 -0.050 0.000 0.208 1684 R C 0.328 176.488 176.300 -0.233 0.000 1.036 1684 R CA 0.274 56.280 56.100 -0.157 0.000 1.001 1684 R CB -0.057 30.153 30.300 -0.150 0.000 0.896 1684 R HN 0.177 nan 8.270 nan 0.000 0.464 1685 L N 2.000 123.125 121.223 -0.163 0.000 2.265 1685 L HA 0.271 4.581 4.340 -0.050 0.000 0.288 1685 L C -0.547 176.232 176.870 -0.151 0.000 1.058 1685 L CA -0.471 54.242 54.840 -0.211 0.000 0.809 1685 L CB 1.671 43.668 42.059 -0.102 0.000 1.179 1685 L HN -0.162 nan 8.230 nan 0.000 0.429 1686 V N 3.994 123.745 119.914 -0.273 0.000 2.376 1686 V HA 0.325 4.415 4.120 -0.050 0.000 0.287 1686 V C -0.212 175.857 176.094 -0.042 0.000 1.015 1686 V CA -0.546 61.706 62.300 -0.079 0.000 0.834 1686 V CB 1.247 32.996 31.823 -0.123 0.000 1.001 1686 V HN 0.361 nan 8.190 nan 0.000 0.428 1687 F N 4.824 124.805 119.950 0.053 0.000 2.427 1687 F HA 0.422 4.919 4.527 -0.051 0.000 0.352 1687 F C 0.613 176.510 175.800 0.162 0.000 1.100 1687 F CA -0.684 57.372 58.000 0.094 0.000 1.191 1687 F CB 0.917 39.948 39.000 0.053 0.000 1.128 1687 F HN 0.259 nan 8.300 nan 0.000 0.533 1688 I N 4.501 125.271 120.570 0.333 0.000 2.256 1688 I HA 0.084 4.224 4.170 -0.050 0.000 0.294 1688 I C 0.575 176.895 176.117 0.337 0.000 1.127 1688 I CA -0.216 61.299 61.300 0.359 0.000 1.247 1688 I CB 0.083 38.355 38.000 0.453 0.000 1.460 1688 I HN 0.578 nan 8.210 nan 0.000 0.511 1689 D N 3.058 123.657 120.400 0.331 0.000 2.349 1689 D HA -0.008 4.602 4.640 -0.050 0.000 0.215 1689 D C 0.577 177.036 176.300 0.264 0.000 1.016 1689 D CA 0.618 54.829 54.000 0.353 0.000 0.870 1689 D CB 0.712 41.848 40.800 0.560 0.000 0.917 1689 D HN 0.415 nan 8.370 nan 0.000 0.524 1690 C N 2.426 121.878 119.300 0.252 0.000 3.287 1690 C HA 0.209 4.639 4.460 -0.050 0.000 0.260 1690 C C -1.612 173.510 174.990 0.220 0.000 1.133 1690 C CA -1.856 57.278 59.018 0.193 0.000 1.402 1690 C CB 0.603 28.433 27.740 0.150 0.000 1.832 1690 C HN -0.020 nan 8.230 nan 0.000 0.509 1691 P HA -0.211 nan 4.420 nan 0.000 0.224 1691 P C 1.301 178.669 177.300 0.113 0.000 1.154 1691 P CA 2.422 65.708 63.100 0.310 0.000 0.847 1691 P CB 0.017 31.920 31.700 0.339 0.000 0.769 1692 G N -0.757 108.116 108.800 0.122 0.000 2.539 1692 G HA2 -0.098 3.832 3.960 -0.050 0.000 0.215 1692 G HA3 -0.098 3.832 3.960 -0.050 0.000 0.215 1692 G C 1.572 176.504 174.900 0.054 0.000 1.141 1692 G CA 0.112 45.267 45.100 0.093 0.000 0.806 1692 G HN 0.256 nan 8.290 nan 0.000 0.533 1693 K N -0.072 120.384 120.400 0.093 0.000 2.209 1693 K HA 0.099 4.388 4.320 -0.050 0.000 0.204 1693 K C 2.234 178.877 176.600 0.073 0.000 1.048 1693 K CA 0.388 56.734 56.287 0.099 0.000 0.940 1693 K CB -0.168 32.439 32.500 0.179 0.000 0.729 1693 K HN 0.293 nan 8.250 nan 0.000 0.451 1694 L N 0.576 121.818 121.223 0.033 0.000 2.131 1694 L HA -0.117 4.192 4.340 -0.050 0.000 0.210 1694 L C 1.866 178.626 176.870 -0.183 0.000 1.092 1694 L CA 0.931 55.733 54.840 -0.065 0.000 0.759 1694 L CB -0.254 41.720 42.059 -0.141 0.000 0.903 1694 L HN 0.101 nan 8.230 nan 0.000 0.435 1695 A N -0.792 121.894 122.820 -0.223 0.000 2.258 1695 A HA -0.089 4.201 4.320 -0.050 0.000 0.206 1695 A C 1.589 179.064 177.584 -0.181 0.000 1.222 1695 A CA 0.669 52.538 52.037 -0.280 0.000 0.822 1695 A CB -0.476 18.311 19.000 -0.355 0.000 0.804 1695 A HN 0.621 nan 8.150 nan 0.000 0.483 1696 E N -1.810 118.242 120.200 -0.247 0.000 2.489 1696 E HA 0.069 4.389 4.350 -0.050 0.000 0.204 1696 E C 0.358 176.569 176.600 -0.648 0.000 1.006 1696 E CA 0.264 56.423 56.400 -0.402 0.000 0.936 1696 E CB 0.222 29.655 29.700 -0.445 0.000 1.002 1696 E HN 0.883 nan 8.360 nan 0.000 0.488 1697 H N -1.126 117.856 119.070 -0.147 0.000 3.643 1697 H HA 0.338 4.863 4.556 -0.051 0.000 0.256 1697 H C -0.055 175.159 175.328 -0.190 0.000 1.107 1697 H CA 0.002 55.967 56.048 -0.139 0.000 1.175 1697 H CB 1.430 31.086 29.762 -0.176 0.000 1.519 1697 H HN -0.101 nan 8.280 nan 0.000 0.565 1698 I N 1.305 121.776 120.570 -0.166 0.000 2.569 1698 I HA 0.230 4.370 4.170 -0.050 0.000 0.290 1698 I C -0.942 175.098 176.117 -0.128 0.000 1.088 1698 I CA -1.128 60.087 61.300 -0.142 0.000 1.047 1698 I CB 2.723 40.599 38.000 -0.206 0.000 1.237 1698 I HN -0.033 nan 8.210 nan 0.000 0.421 1699 E N 4.293 124.457 120.200 -0.060 0.000 2.360 1699 E HA 0.122 4.441 4.350 -0.050 0.000 0.269 1699 E C 0.832 177.423 176.600 -0.014 0.000 1.022 1699 E CA -0.198 56.190 56.400 -0.019 0.000 0.887 1699 E CB 0.427 30.137 29.700 0.016 0.000 0.990 1699 E HN 0.424 nan 8.360 nan 0.000 0.426 1700 H N 2.260 121.312 119.070 -0.030 0.000 2.325 1700 H HA -0.179 4.347 4.556 -0.051 0.000 0.293 1700 H C 1.129 176.442 175.328 -0.024 0.000 1.106 1700 H CA 1.540 57.571 56.048 -0.028 0.000 1.247 1700 H CB 0.411 30.156 29.762 -0.028 0.000 1.359 1700 H HN 0.530 nan 8.280 nan 0.000 0.488 1701 E N 0.508 120.773 120.200 0.108 0.000 2.409 1701 E HA -0.098 4.221 4.350 -0.050 0.000 0.198 1701 E C 1.843 178.457 176.600 0.023 0.000 1.024 1701 E CA 0.521 56.950 56.400 0.048 0.000 0.861 1701 E CB 0.092 29.811 29.700 0.032 0.000 0.788 1701 E HN 0.533 nan 8.360 nan 0.000 0.521 1702 Q N -0.156 119.658 119.800 0.023 0.000 2.356 1702 Q HA 0.108 4.417 4.340 -0.050 0.000 0.205 1702 Q C 0.241 176.265 176.000 0.040 0.000 0.901 1702 Q CA 0.134 55.950 55.803 0.022 0.000 0.938 1702 Q CB 0.517 29.267 28.738 0.020 0.000 1.081 1702 Q HN 0.381 nan 8.270 nan 0.000 0.517 1703 Q N 0.983 120.794 119.800 0.018 0.000 2.304 1703 Q HA 0.155 4.465 4.340 -0.050 0.000 0.260 1703 Q C -0.055 175.918 176.000 -0.045 0.000 0.965 1703 Q CA 0.423 56.251 55.803 0.041 0.000 0.898 1703 Q CB 0.753 29.460 28.738 -0.053 0.000 1.196 1703 Q HN -0.185 nan 8.270 nan 0.000 0.402 1704 K N 3.585 123.859 120.400 -0.210 0.000 3.253 1704 K HA 0.280 4.570 4.320 -0.050 0.000 0.174 1704 K C -0.661 175.484 176.600 -0.757 0.000 1.071 1704 K CA -0.161 55.856 56.287 -0.449 0.000 0.836 1704 K CB 0.563 32.841 32.500 -0.371 0.000 0.922 1704 K HN 0.539 nan 8.250 nan 0.000 0.565 1705 L N 1.856 122.852 121.223 -0.378 0.000 2.452 1705 L HA 0.194 4.504 4.340 -0.050 0.000 0.267 1705 L C -1.943 174.863 176.870 -0.107 0.000 1.188 1705 L CA -1.646 53.096 54.840 -0.162 0.000 0.821 1705 L CB 0.131 42.153 42.059 -0.061 0.000 1.102 1705 L HN -0.035 nan 8.230 nan 0.000 0.470 1706 P HA -0.073 nan 4.420 nan 0.000 0.265 1706 P C -0.036 177.247 177.300 -0.028 0.000 1.187 1706 P CA 0.174 63.267 63.100 -0.011 0.000 0.766 1706 P CB 0.706 32.441 31.700 0.060 0.000 0.820 1707 A N 3.868 126.657 122.820 -0.052 0.000 1.940 1707 A HA -0.203 4.087 4.320 -0.050 0.000 0.219 1707 A C 2.132 179.706 177.584 -0.018 0.000 1.176 1707 A CA 2.188 54.200 52.037 -0.042 0.000 0.631 1707 A CB -1.562 17.407 19.000 -0.053 0.000 0.814 1707 A HN 0.568 nan 8.150 nan 0.000 0.446 1708 A N -1.023 121.788 122.820 -0.014 0.000 1.908 1708 A HA -0.114 4.176 4.320 -0.050 0.000 0.218 1708 A C 2.316 179.918 177.584 0.030 0.000 1.181 1708 A CA 2.369 54.400 52.037 -0.010 0.000 0.627 1708 A CB -1.310 17.680 19.000 -0.017 0.000 0.818 1708 A HN 0.439 nan 8.150 nan 0.000 0.445 1709 T N 0.148 114.744 114.554 0.070 0.000 2.708 1709 T HA -0.111 4.209 4.350 -0.050 0.000 0.266 1709 T C 1.740 176.515 174.700 0.125 0.000 1.037 1709 T CA 1.532 63.717 62.100 0.142 0.000 1.146 1709 T CB -0.313 68.664 68.868 0.182 0.000 0.865 1709 T HN 0.203 nan 8.240 nan 0.000 0.435 1710 L N 1.216 122.474 121.223 0.058 0.000 2.083 1710 L HA 0.079 4.389 4.340 -0.050 0.000 0.209 1710 L C 2.764 179.661 176.870 0.045 0.000 1.083 1710 L CA 1.396 56.260 54.840 0.041 0.000 0.752 1710 L CB -1.275 40.786 42.059 0.004 0.000 0.899 1710 L HN 0.249 nan 8.230 nan 0.000 0.433 1711 A N -1.091 121.744 122.820 0.026 0.000 2.019 1711 A HA -0.148 4.142 4.320 -0.050 0.000 0.219 1711 A C 2.212 179.810 177.584 0.024 0.000 1.164 1711 A CA 1.225 53.270 52.037 0.012 0.000 0.644 1711 A CB -0.728 18.265 19.000 -0.012 0.000 0.805 1711 A HN 0.417 nan 8.150 nan 0.000 0.449 1712 L N -0.858 120.394 121.223 0.049 0.000 2.551 1712 L HA -0.080 4.230 4.340 -0.050 0.000 0.228 1712 L C 1.994 178.908 176.870 0.073 0.000 1.153 1712 L CA 0.768 55.645 54.840 0.062 0.000 0.851 1712 L CB -0.216 41.902 42.059 0.099 0.000 0.959 1712 L HN 0.464 nan 8.230 nan 0.000 0.451 1713 E N -0.490 119.758 120.200 0.079 0.000 2.415 1713 E HA 0.035 4.355 4.350 -0.050 0.000 0.197 1713 E C 0.142 176.770 176.600 0.046 0.000 1.007 1713 E CA -0.017 56.431 56.400 0.079 0.000 0.890 1713 E CB 0.430 30.193 29.700 0.105 0.000 0.891 1713 E HN 0.516 nan 8.360 nan 0.000 0.496 1714 E N 1.053 121.272 120.200 0.032 0.000 2.319 1714 E HA 0.082 4.402 4.350 -0.050 0.000 0.268 1714 E C -0.769 175.835 176.600 0.007 0.000 1.050 1714 E CA -0.417 55.993 56.400 0.016 0.000 0.878 1714 E CB 0.615 30.321 29.700 0.010 0.000 1.066 1714 E HN -0.050 nan 8.360 nan 0.000 0.406 1715 D N 0.959 121.359 120.400 -0.000 0.000 2.704 1715 D HA -0.199 4.410 4.640 -0.050 0.000 0.232 1715 D C -1.070 175.223 176.300 -0.012 0.000 1.183 1715 D CA 0.614 54.610 54.000 -0.007 0.000 0.647 1715 D CB -0.947 39.852 40.800 -0.001 0.000 1.013 1715 D HN 0.259 nan 8.370 nan 0.000 0.415 1716 L N 0.134 121.345 121.223 -0.021 0.000 2.276 1716 L HA 0.270 4.580 4.340 -0.050 0.000 0.286 1716 L C 0.975 177.796 176.870 -0.081 0.000 1.061 1716 L CA -0.594 54.227 54.840 -0.032 0.000 0.807 1716 L CB 1.251 43.295 42.059 -0.026 0.000 1.177 1716 L HN 0.011 nan 8.230 nan 0.000 0.429 1717 K N 3.367 123.710 120.400 -0.096 0.000 2.273 1717 K HA 0.345 4.635 4.320 -0.050 0.000 0.287 1717 K C -1.006 175.395 176.600 -0.333 0.000 1.089 1717 K CA -0.470 55.683 56.287 -0.223 0.000 0.909 1717 K CB 0.817 33.217 32.500 -0.168 0.000 1.123 1717 K HN 0.350 nan 8.250 nan 0.000 0.473 1718 V N 6.033 125.698 119.914 -0.415 0.000 2.383 1718 V HA 0.286 4.375 4.120 -0.050 0.000 0.275 1718 V C -0.504 175.219 176.094 -0.619 0.000 1.036 1718 V CA -0.579 61.458 62.300 -0.439 0.000 0.889 1718 V CB 0.491 32.057 31.823 -0.429 0.000 0.985 1718 V HN 0.556 nan 8.190 nan 0.000 0.459 1719 F N 4.338 124.115 119.950 -0.288 0.000 2.307 1719 F HA 0.458 4.946 4.527 -0.065 0.000 0.369 1719 F C 1.007 176.739 175.800 -0.114 0.000 1.076 1719 F CA -0.527 57.327 58.000 -0.242 0.000 1.149 1719 F CB 0.204 38.924 39.000 -0.468 0.000 1.410 1719 F HN 0.526 nan 8.300 nan 0.000 0.481 1720 H N 1.427 120.637 119.070 0.234 0.000 2.703 1720 H HA 0.089 4.616 4.556 -0.049 0.000 0.377 1720 H C 0.632 176.155 175.328 0.325 0.000 1.392 1720 H CA 0.321 56.493 56.048 0.207 0.000 1.458 1720 H CB 0.357 30.188 29.762 0.116 0.000 1.529 1720 H HN 0.581 nan 8.280 nan 0.000 0.619 1721 N N -2.018 116.894 118.700 0.354 0.000 2.714 1721 N HA -0.190 4.520 4.740 -0.050 0.000 0.250 1721 N C -0.478 175.189 175.510 0.263 0.000 1.117 1721 N CA 0.347 53.536 53.050 0.232 0.000 0.719 1721 N CB -0.810 37.756 38.487 0.132 0.000 1.081 1721 N HN 0.662 nan 8.380 nan 0.000 0.557 1722 A N 0.094 123.138 122.820 0.373 0.000 2.272 1722 A HA 0.716 5.006 4.320 -0.050 0.000 0.275 1722 A C 0.099 177.833 177.584 0.251 0.000 1.096 1722 A CA -0.244 52.035 52.037 0.403 0.000 0.822 1722 A CB 0.738 19.926 19.000 0.314 0.000 1.088 1722 A HN 0.260 nan 8.150 nan 0.000 0.495 1723 L N 0.696 122.060 121.223 0.236 0.000 2.406 1723 L HA 0.423 4.733 4.340 -0.050 0.000 0.272 1723 L C -0.293 176.686 176.870 0.182 0.000 0.980 1723 L CA -0.508 54.434 54.840 0.169 0.000 0.831 1723 L CB 1.606 43.723 42.059 0.097 0.000 1.253 1723 L HN 0.842 nan 8.230 nan 0.000 0.406 1724 K N 6.237 126.737 120.400 0.166 0.000 2.267 1724 K HA 0.451 4.741 4.320 -0.050 0.000 0.282 1724 K C -1.022 175.500 176.600 -0.129 0.000 1.078 1724 K CA -0.551 55.731 56.287 -0.009 0.000 0.903 1724 K CB 0.653 33.196 32.500 0.071 0.000 1.111 1724 K HN 0.596 nan 8.250 nan 0.000 0.475 1725 L N 3.902 124.988 121.223 -0.229 0.000 2.349 1725 L HA 0.557 4.867 4.340 -0.050 0.000 0.275 1725 L C 0.259 177.020 176.870 -0.182 0.000 1.115 1725 L CA -0.245 54.495 54.840 -0.166 0.000 0.820 1725 L CB 1.195 43.162 42.059 -0.153 0.000 1.135 1725 L HN 0.928 nan 8.230 nan 0.000 0.445 1726 A N 0.728 123.485 122.820 -0.106 0.000 2.799 1726 A HA 0.212 4.502 4.320 -0.050 0.000 0.308 1726 A C 0.326 177.906 177.584 -0.007 0.000 1.108 1726 A CA -0.297 51.702 52.037 -0.063 0.000 0.600 1726 A CB 0.025 18.992 19.000 -0.055 0.000 1.452 1726 A HN 0.730 nan 8.150 nan 0.000 0.617 1727 H N 0.356 119.393 119.070 -0.055 0.000 2.319 1727 H HA 0.025 4.551 4.556 -0.051 0.000 0.297 1727 H C 0.205 175.512 175.328 -0.035 0.000 1.097 1727 H CA 2.549 58.572 56.048 -0.041 0.000 1.285 1727 H CB 0.038 29.779 29.762 -0.035 0.000 1.368 1727 H HN 0.389 nan 8.280 nan 0.000 0.495 1728 K N 1.354 121.722 120.400 -0.054 0.000 2.358 1728 K HA 0.160 4.450 4.320 -0.050 0.000 0.260 1728 K C -1.304 175.267 176.600 -0.048 0.000 0.956 1728 K CA -0.744 55.485 56.287 -0.096 0.000 0.834 1728 K CB 1.681 34.160 32.500 -0.035 0.000 1.102 1728 K HN 0.167 nan 8.250 nan 0.000 0.431 1729 D N 2.354 122.720 120.400 -0.056 0.000 2.352 1729 D HA 0.012 4.622 4.640 -0.050 0.000 0.245 1729 D C -0.083 176.220 176.300 0.004 0.000 1.224 1729 D CA 0.301 54.283 54.000 -0.031 0.000 0.879 1729 D CB 1.220 42.000 40.800 -0.034 0.000 1.057 1729 D HN 0.322 nan 8.370 nan 0.000 0.491 1730 T N 1.511 116.083 114.554 0.030 0.000 2.795 1730 T HA 0.238 4.558 4.350 -0.050 0.000 0.282 1730 T C 0.055 174.818 174.700 0.105 0.000 0.980 1730 T CA -0.998 61.142 62.100 0.066 0.000 1.012 1730 T CB 0.517 69.431 68.868 0.078 0.000 0.936 1730 T HN 0.108 nan 8.240 nan 0.000 0.457 1731 K N 3.332 123.797 120.400 0.108 0.000 2.451 1731 K HA 0.444 4.733 4.320 -0.050 0.000 0.280 1731 K C 0.161 176.859 176.600 0.163 0.000 1.020 1731 K CA -0.545 55.822 56.287 0.132 0.000 1.008 1731 K CB 0.572 33.143 32.500 0.119 0.000 0.917 1731 K HN 0.562 nan 8.250 nan 0.000 0.478 1732 V N -1.656 118.370 119.914 0.186 0.000 3.181 1732 V HA 0.546 4.635 4.120 -0.050 0.000 0.308 1732 V C -0.643 175.550 176.094 0.165 0.000 1.214 1732 V CA -1.002 61.407 62.300 0.182 0.000 1.053 1732 V CB 2.225 34.183 31.823 0.224 0.000 1.069 1732 V HN 0.615 nan 8.190 nan 0.000 0.441 1733 S N 1.368 117.140 115.700 0.119 0.000 2.473 1733 S HA 0.748 5.188 4.470 -0.050 0.000 0.307 1733 S C -0.541 174.074 174.600 0.025 0.000 1.094 1733 S CA -0.432 57.819 58.200 0.085 0.000 1.070 1733 S CB 0.984 64.219 63.200 0.057 0.000 1.019 1733 S HN 0.644 nan 8.310 nan 0.000 0.480 1734 I N 3.961 124.536 120.570 0.008 0.000 2.312 1734 I HA 0.326 4.466 4.170 -0.050 0.000 0.290 1734 I C -0.164 175.993 176.117 0.067 0.000 1.008 1734 I CA -0.349 60.933 61.300 -0.030 0.000 1.226 1734 I CB 0.976 38.896 38.000 -0.133 0.000 1.371 1734 I HN 0.317 nan 8.210 nan 0.000 0.468 1735 K N 6.346 126.768 120.400 0.037 0.000 2.394 1735 K HA 0.544 4.834 4.320 -0.050 0.000 0.260 1735 K C -1.122 175.514 176.600 0.060 0.000 0.967 1735 K CA -0.689 55.615 56.287 0.029 0.000 0.855 1735 K CB 2.319 34.814 32.500 -0.008 0.000 1.101 1735 K HN 0.277 nan 8.250 nan 0.000 0.433 1736 V N 2.311 122.279 119.914 0.090 0.000 2.370 1736 V HA 0.476 4.566 4.120 -0.050 0.000 0.279 1736 V C 0.594 176.717 176.094 0.048 0.000 1.029 1736 V CA -0.671 61.678 62.300 0.081 0.000 0.870 1736 V CB 1.302 33.199 31.823 0.123 0.000 0.984 1736 V HN 0.933 nan 8.190 nan 0.000 0.451 1737 G N 2.208 111.030 108.800 0.037 0.000 2.644 1737 G HA2 0.480 4.410 3.960 -0.050 0.000 0.307 1737 G HA3 0.480 4.410 3.960 -0.050 0.000 0.307 1737 G C 0.904 175.813 174.900 0.016 0.000 1.250 1737 G CA 0.164 45.277 45.100 0.022 0.000 0.996 1737 G HN 0.755 nan 8.290 nan 0.000 0.489 1738 S N -1.163 114.540 115.700 0.005 0.000 2.402 1738 S HA -0.212 4.228 4.470 -0.050 0.000 0.233 1738 S C 1.840 176.428 174.600 -0.020 0.000 1.030 1738 S CA 2.302 60.495 58.200 -0.011 0.000 1.003 1738 S CB -0.501 62.693 63.200 -0.010 0.000 0.813 1738 S HN 1.104 nan 8.310 nan 0.000 0.477 1739 T N -2.492 112.046 114.554 -0.026 0.000 3.040 1739 T HA 0.754 5.074 4.350 -0.050 0.000 0.266 1739 T C 0.115 174.780 174.700 -0.058 0.000 1.005 1739 T CA 0.126 62.193 62.100 -0.055 0.000 0.906 1739 T CB 0.478 69.284 68.868 -0.104 0.000 1.082 1739 T HN 0.765 nan 8.240 nan 0.000 0.531 1740 A N 0.109 122.931 122.820 0.003 0.000 2.586 1740 A HA 0.707 4.997 4.320 -0.050 0.000 0.290 1740 A C -1.783 175.851 177.584 0.085 0.000 1.086 1740 A CA -0.712 51.367 52.037 0.070 0.000 0.665 1740 A CB 1.284 20.372 19.000 0.146 0.000 1.279 1740 A HN 0.260 nan 8.150 nan 0.000 0.423 1741 V N 0.986 120.984 119.914 0.139 0.000 2.495 1741 V HA 0.553 4.643 4.120 -0.050 0.000 0.298 1741 V C -0.495 175.702 176.094 0.172 0.000 1.031 1741 V CA -0.260 62.129 62.300 0.149 0.000 0.871 1741 V CB 1.574 33.507 31.823 0.184 0.000 0.988 1741 V HN 0.853 nan 8.190 nan 0.000 0.432 1742 Q N 2.691 122.555 119.800 0.107 0.000 2.330 1742 Q HA 0.619 4.928 4.340 -0.050 0.000 0.269 1742 Q C -0.929 175.117 176.000 0.076 0.000 1.022 1742 Q CA -0.649 55.193 55.803 0.065 0.000 0.796 1742 Q CB 2.775 31.534 28.738 0.035 0.000 1.271 1742 Q HN 0.728 nan 8.270 nan 0.000 0.450 1743 V N 0.292 120.281 119.914 0.125 0.000 2.334 1743 V HA 0.585 4.675 4.120 -0.050 0.000 0.281 1743 V C -0.571 175.599 176.094 0.126 0.000 1.016 1743 V CA -0.246 62.128 62.300 0.122 0.000 0.832 1743 V CB 1.361 33.317 31.823 0.221 0.000 0.999 1743 V HN 0.666 nan 8.190 nan 0.000 0.439 1744 T N 4.892 119.499 114.554 0.090 0.000 2.743 1744 T HA 0.427 4.747 4.350 -0.050 0.000 0.292 1744 T C 0.485 175.258 174.700 0.122 0.000 0.972 1744 T CA 0.085 62.237 62.100 0.086 0.000 0.967 1744 T CB 0.848 69.735 68.868 0.032 0.000 0.926 1744 T HN 1.203 nan 8.240 nan 0.000 0.459 1745 S N 2.324 118.130 115.700 0.177 0.000 2.552 1745 S HA 0.270 4.710 4.470 -0.050 0.000 0.289 1745 S C 1.366 176.112 174.600 0.243 0.000 1.304 1745 S CA -0.362 57.971 58.200 0.222 0.000 1.063 1745 S CB 0.727 64.071 63.200 0.240 0.000 0.848 1745 S HN 0.806 nan 8.310 nan 0.000 0.499 1746 A N 2.380 125.325 122.820 0.209 0.000 2.081 1746 A HA 0.268 4.558 4.320 -0.050 0.000 0.214 1746 A C 0.816 178.625 177.584 0.376 0.000 1.158 1746 A CA 0.189 52.325 52.037 0.165 0.000 0.724 1746 A CB -0.188 18.892 19.000 0.134 0.000 0.826 1746 A HN 0.881 nan 8.150 nan 0.000 0.463 1747 E N -0.155 120.257 120.200 0.353 0.000 2.212 1747 E HA 0.439 4.759 4.350 -0.050 0.000 0.268 1747 E C -0.613 176.080 176.600 0.156 0.000 0.902 1747 E CA -0.805 55.766 56.400 0.284 0.000 0.779 1747 E CB 1.415 31.197 29.700 0.136 0.000 1.172 1747 E HN 0.341 nan 8.360 nan 0.000 0.409 1748 R N 0.551 120.970 120.500 -0.134 0.000 2.738 1748 R HA 0.232 4.541 4.340 -0.050 0.000 0.268 1748 R C -0.023 176.171 176.300 -0.177 0.000 1.062 1748 R CA 0.369 56.250 56.100 -0.364 0.000 1.158 1748 R CB 0.551 30.531 30.300 -0.534 0.000 1.046 1748 R HN 0.521 nan 8.270 nan 0.000 0.493 1749 T N -1.078 113.360 114.554 -0.194 0.000 2.883 1749 T HA 0.406 4.726 4.350 -0.050 0.000 0.296 1749 T C -0.789 173.793 174.700 -0.197 0.000 1.117 1749 T CA -1.320 60.697 62.100 -0.139 0.000 1.006 1749 T CB 1.732 70.551 68.868 -0.082 0.000 1.191 1749 T HN 0.107 nan 8.240 nan 0.000 0.508 1750 K N 1.261 121.564 120.400 -0.162 0.000 2.234 1750 K HA 0.652 4.942 4.320 -0.050 0.000 0.282 1750 K C -1.011 175.472 176.600 -0.195 0.000 1.039 1750 K CA -0.598 55.577 56.287 -0.188 0.000 0.928 1750 K CB 1.506 33.927 32.500 -0.131 0.000 1.039 1750 K HN 0.536 nan 8.250 nan 0.000 0.470 1751 V N 4.740 124.483 119.914 -0.286 0.000 2.569 1751 V HA 0.225 4.314 4.120 -0.050 0.000 0.301 1751 V C 0.413 176.408 176.094 -0.164 0.000 1.044 1751 V CA -0.976 61.196 62.300 -0.214 0.000 0.874 1751 V CB 1.191 32.854 31.823 -0.268 0.000 1.002 1751 V HN 0.771 nan 8.190 nan 0.000 0.424 1752 L N 4.907 126.104 121.223 -0.044 0.000 3.739 1752 L HA -0.271 4.039 4.340 -0.050 0.000 0.442 1752 L C 1.454 178.304 176.870 -0.034 0.000 1.241 1752 L CA 0.780 55.621 54.840 0.001 0.000 0.819 1752 L CB -1.598 40.532 42.059 0.118 0.000 1.679 1752 L HN 1.226 nan 8.230 nan 0.000 0.889 1753 G N -1.430 107.323 108.800 -0.079 0.000 2.189 1753 G HA2 -0.290 3.640 3.960 -0.050 0.000 0.267 1753 G HA3 -0.290 3.640 3.960 -0.050 0.000 0.267 1753 G C 0.265 175.101 174.900 -0.107 0.000 0.975 1753 G CA 0.751 45.803 45.100 -0.080 0.000 0.644 1753 G HN 0.566 nan 8.290 nan 0.000 0.537 1754 Q N 0.259 119.952 119.800 -0.180 0.000 2.274 1754 Q HA 0.569 4.878 4.340 -0.050 0.000 0.260 1754 Q C -0.535 175.266 176.000 -0.331 0.000 0.974 1754 Q CA -0.451 55.212 55.803 -0.234 0.000 0.876 1754 Q CB 1.831 30.414 28.738 -0.258 0.000 1.297 1754 Q HN 0.212 nan 8.270 nan 0.000 0.446 1755 S N 1.709 117.251 115.700 -0.263 0.000 2.448 1755 S HA 0.379 4.819 4.470 -0.050 0.000 0.279 1755 S C 0.011 174.376 174.600 -0.392 0.000 1.195 1755 S CA -0.606 57.417 58.200 -0.296 0.000 1.051 1755 S CB 0.321 63.380 63.200 -0.235 0.000 0.948 1755 S HN 0.468 nan 8.310 nan 0.000 0.493 1756 V N 0.733 120.376 119.914 -0.452 0.000 3.181 1756 V HA 0.758 4.848 4.120 -0.050 0.000 0.308 1756 V C -1.525 174.348 176.094 -0.368 0.000 1.214 1756 V CA -1.281 60.762 62.300 -0.428 0.000 1.053 1756 V CB 1.409 32.946 31.823 -0.476 0.000 1.069 1756 V HN 0.517 nan 8.190 nan 0.000 0.441 1757 F N 2.423 122.365 119.950 -0.013 0.000 2.391 1757 F HA 0.668 5.166 4.527 -0.049 0.000 0.359 1757 F C 0.351 176.164 175.800 0.021 0.000 1.122 1757 F CA -0.662 57.348 58.000 0.016 0.000 1.120 1757 F CB 1.147 40.173 39.000 0.043 0.000 1.142 1757 F HN 0.375 nan 8.300 nan 0.000 0.483 1758 L N 3.479 124.818 121.223 0.192 0.000 2.439 1758 L HA 0.334 4.644 4.340 -0.050 0.000 0.261 1758 L C 0.281 177.225 176.870 0.122 0.000 1.153 1758 L CA -0.442 54.475 54.840 0.127 0.000 0.808 1758 L CB 0.878 42.995 42.059 0.097 0.000 1.126 1758 L HN 0.635 nan 8.230 nan 0.000 0.460 1759 N N 0.887 119.627 118.700 0.066 0.000 2.607 1759 N HA 0.123 4.832 4.740 -0.050 0.000 0.271 1759 N C -1.550 173.950 175.510 -0.017 0.000 1.142 1759 N CA -0.513 52.554 53.050 0.029 0.000 0.810 1759 N CB 1.063 39.540 38.487 -0.016 0.000 1.306 1759 N HN 0.588 nan 8.380 nan 0.000 0.536 1760 D N 3.277 123.667 120.400 -0.017 0.000 2.308 1760 D HA 0.315 4.925 4.640 -0.050 0.000 0.251 1760 D C 0.302 176.355 176.300 -0.412 0.000 1.127 1760 D CA 0.264 54.154 54.000 -0.183 0.000 0.876 1760 D CB 2.033 42.812 40.800 -0.035 0.000 1.176 1760 D HN 0.476 nan 8.370 nan 0.000 0.446 1761 I N 2.147 122.390 120.570 -0.545 0.000 2.474 1761 I HA 0.244 4.384 4.170 -0.050 0.000 0.294 1761 I C -0.866 174.848 176.117 -0.671 0.000 1.005 1761 I CA -0.886 60.171 61.300 -0.404 0.000 1.113 1761 I CB 1.195 39.161 38.000 -0.058 0.000 1.289 1761 I HN 0.206 nan 8.210 nan 0.000 0.436 1762 Y N 5.156 125.517 120.300 0.103 0.000 2.426 1762 Y HA 0.390 4.909 4.550 -0.052 0.000 0.325 1762 Y C -0.355 175.600 175.900 0.091 0.000 0.989 1762 Y CA -0.750 57.390 58.100 0.066 0.000 1.284 1762 Y CB 0.734 39.233 38.460 0.066 0.000 1.104 1762 Y HN 0.370 nan 8.280 nan 0.000 0.481 1763 Y N 0.816 121.114 120.300 -0.005 0.000 2.578 1763 Y HA 0.045 4.564 4.550 -0.052 0.000 0.339 1763 Y C 1.588 177.345 175.900 -0.239 0.000 1.231 1763 Y CA -0.299 57.691 58.100 -0.183 0.000 1.461 1763 Y CB 0.986 39.255 38.460 -0.318 0.000 1.323 1763 Y HN 0.832 nan 8.280 nan 0.000 0.590 1764 A N 1.499 124.217 122.820 -0.170 0.000 2.032 1764 A HA -0.265 4.025 4.320 -0.050 0.000 0.221 1764 A C 2.271 179.374 177.584 -0.801 0.000 1.165 1764 A CA 2.044 53.874 52.037 -0.344 0.000 0.645 1764 A CB -0.986 17.839 19.000 -0.292 0.000 0.807 1764 A HN 0.829 nan 8.150 nan 0.000 0.453 1765 S N -0.391 114.619 115.700 -1.151 0.000 2.442 1765 S HA -0.146 4.294 4.470 -0.050 0.000 0.236 1765 S C 1.382 175.611 174.600 -0.619 0.000 1.007 1765 S CA 1.453 58.716 58.200 -1.563 0.000 0.965 1765 S CB -0.328 62.450 63.200 -0.702 0.000 0.773 1765 S HN 0.708 nan 8.310 nan 0.000 0.504 1766 E N 0.195 120.234 120.200 -0.270 0.000 2.460 1766 E HA 0.298 4.618 4.350 -0.050 0.000 0.200 1766 E C -0.196 176.375 176.600 -0.048 0.000 1.011 1766 E CA -0.118 56.238 56.400 -0.073 0.000 0.912 1766 E CB 0.221 29.957 29.700 0.059 0.000 0.953 1766 E HN 0.586 nan 8.360 nan 0.000 0.494 1767 I N 2.760 123.278 120.570 -0.088 0.000 2.311 1767 I HA -0.008 4.132 4.170 -0.050 0.000 0.297 1767 I C 1.058 177.161 176.117 -0.022 0.000 1.131 1767 I CA 0.123 61.402 61.300 -0.034 0.000 1.289 1767 I CB 0.296 38.285 38.000 -0.019 0.000 1.446 1767 I HN 0.085 nan 8.210 nan 0.000 0.524 1768 E N 5.095 125.297 120.200 0.003 0.000 2.012 1768 E HA -0.008 4.312 4.350 -0.050 0.000 0.192 1768 E C 0.063 176.686 176.600 0.038 0.000 0.977 1768 E CA 0.590 57.008 56.400 0.029 0.000 0.832 1768 E CB 0.136 29.855 29.700 0.031 0.000 0.790 1768 E HN 0.616 nan 8.360 nan 0.000 0.466 1769 E N 1.123 121.343 120.200 0.034 0.000 2.249 1769 E HA 0.400 4.720 4.350 -0.050 0.000 0.280 1769 E C -0.520 176.112 176.600 0.054 0.000 1.016 1769 E CA -0.125 56.300 56.400 0.041 0.000 0.830 1769 E CB 1.653 31.373 29.700 0.035 0.000 1.081 1769 E HN 0.163 nan 8.360 nan 0.000 0.395 1770 I N 2.581 123.186 120.570 0.058 0.000 2.411 1770 I HA 0.232 4.372 4.170 -0.050 0.000 0.284 1770 I C -0.722 175.443 176.117 0.080 0.000 1.012 1770 I CA -0.800 60.546 61.300 0.076 0.000 1.119 1770 I CB 1.401 39.421 38.000 0.033 0.000 1.261 1770 I HN 0.518 nan 8.210 nan 0.000 0.448 1771 C N 7.314 126.693 119.300 0.132 0.000 2.417 1771 C HA 0.628 5.058 4.460 -0.050 0.000 0.324 1771 C C -0.451 174.635 174.990 0.160 0.000 1.240 1771 C CA -0.612 58.473 59.018 0.112 0.000 1.632 1771 C CB 1.306 29.098 27.740 0.086 0.000 2.241 1771 C HN 0.697 nan 8.230 nan 0.000 0.499 1772 L N 6.893 128.178 121.223 0.104 0.000 2.314 1772 L HA 0.398 4.708 4.340 -0.050 0.000 0.275 1772 L C 0.693 177.617 176.870 0.091 0.000 1.068 1772 L CA 0.340 55.246 54.840 0.110 0.000 0.894 1772 L CB 0.861 42.951 42.059 0.051 0.000 1.275 1772 L HN 0.679 nan 8.230 nan 0.000 0.432 1773 V N 2.884 122.861 119.914 0.105 0.000 2.594 1773 V HA -0.073 4.017 4.120 -0.050 0.000 0.253 1773 V C 0.556 176.681 176.094 0.051 0.000 1.069 1773 V CA 1.827 64.165 62.300 0.062 0.000 1.082 1773 V CB -1.132 30.718 31.823 0.044 0.000 0.680 1773 V HN 0.999 nan 8.190 nan 0.000 0.469 1774 D N -3.442 116.998 120.400 0.065 0.000 3.024 1774 D HA 0.028 4.637 4.640 -0.050 0.000 0.354 1774 D C 0.758 177.095 176.300 0.061 0.000 1.431 1774 D CA -0.015 54.016 54.000 0.052 0.000 0.842 1774 D CB 0.345 41.168 40.800 0.038 0.000 1.437 1774 D HN -0.089 nan 8.370 nan 0.000 0.507 1775 E N 0.015 120.245 120.200 0.049 0.000 2.097 1775 E HA -0.224 4.096 4.350 -0.050 0.000 0.196 1775 E C 0.428 177.071 176.600 0.071 0.000 1.000 1775 E CA 2.181 58.611 56.400 0.051 0.000 0.804 1775 E CB -0.174 29.549 29.700 0.039 0.000 0.740 1775 E HN 0.484 nan 8.360 nan 0.000 0.454 1776 N N -0.155 118.593 118.700 0.079 0.000 2.497 1776 N HA 0.057 4.767 4.740 -0.050 0.000 0.284 1776 N C -0.737 174.853 175.510 0.133 0.000 1.459 1776 N CA -0.218 52.896 53.050 0.105 0.000 0.899 1776 N CB 0.905 39.433 38.487 0.069 0.000 1.316 1776 N HN 0.144 nan 8.380 nan 0.000 0.500 1777 Q N 0.838 120.727 119.800 0.148 0.000 2.391 1777 Q HA 0.525 4.835 4.340 -0.050 0.000 0.279 1777 Q C -1.996 174.144 176.000 0.234 0.000 1.028 1777 Q CA -0.836 55.052 55.803 0.142 0.000 0.836 1777 Q CB 2.028 30.801 28.738 0.058 0.000 1.414 1777 Q HN 0.236 nan 8.270 nan 0.000 0.397 1778 F N -1.115 118.876 119.950 0.068 0.000 2.713 1778 F HA 0.833 5.339 4.527 -0.035 0.000 0.311 1778 F C -1.628 174.223 175.800 0.086 0.000 1.141 1778 F CA -0.616 57.418 58.000 0.057 0.000 0.939 1778 F CB 1.400 40.417 39.000 0.029 0.000 1.325 1778 F HN 0.468 nan 8.300 nan 0.000 0.453 1779 T N 1.274 115.967 114.554 0.232 0.000 2.916 1779 T HA 0.809 5.129 4.350 -0.050 0.000 0.292 1779 T C -1.707 173.143 174.700 0.250 0.000 1.055 1779 T CA -0.768 61.370 62.100 0.064 0.000 1.009 1779 T CB 2.091 70.963 68.868 0.006 0.000 1.118 1779 T HN 0.674 nan 8.240 nan 0.000 0.497 1780 L N 1.396 122.695 121.223 0.127 0.000 2.436 1780 L HA 0.623 4.933 4.340 -0.050 0.000 0.268 1780 L C -0.230 176.639 176.870 -0.002 0.000 0.974 1780 L CA -0.372 54.541 54.840 0.122 0.000 0.826 1780 L CB 2.181 44.331 42.059 0.151 0.000 1.291 1780 L HN 0.923 nan 8.230 nan 0.000 0.406 1781 T N 4.504 119.058 114.554 -0.000 0.000 2.771 1781 T HA 0.641 4.961 4.350 -0.050 0.000 0.281 1781 T C -0.111 174.573 174.700 -0.028 0.000 0.982 1781 T CA -0.353 61.734 62.100 -0.022 0.000 0.978 1781 T CB 0.956 69.824 68.868 -0.001 0.000 0.930 1781 T HN 0.147 nan 8.240 nan 0.000 0.447 1782 I N 2.571 123.115 120.570 -0.045 0.000 2.392 1782 I HA 0.475 4.615 4.170 -0.050 0.000 0.295 1782 I C 0.963 177.086 176.117 0.010 0.000 0.985 1782 I CA -1.325 59.963 61.300 -0.019 0.000 1.221 1782 I CB 0.959 38.945 38.000 -0.024 0.000 1.366 1782 I HN 0.685 nan 8.210 nan 0.000 0.467 1783 A N 5.658 128.491 122.820 0.021 0.000 2.561 1783 A HA 0.025 4.315 4.320 -0.050 0.000 0.234 1783 A C 0.971 178.568 177.584 0.022 0.000 1.055 1783 A CA 0.185 52.237 52.037 0.025 0.000 0.756 1783 A CB -0.396 18.622 19.000 0.029 0.000 0.986 1783 A HN 0.895 nan 8.150 nan 0.000 0.505 1784 N N -0.093 118.618 118.700 0.019 0.000 2.721 1784 N HA -0.182 4.528 4.740 -0.050 0.000 0.249 1784 N C -0.197 175.322 175.510 0.015 0.000 1.072 1784 N CA 1.742 54.801 53.050 0.014 0.000 0.710 1784 N CB -0.932 37.558 38.487 0.006 0.000 0.993 1784 N HN 0.857 nan 8.380 nan 0.000 0.547 1785 Q N -0.993 118.817 119.800 0.017 0.000 3.412 1785 Q HA 0.357 4.667 4.340 -0.050 0.000 0.219 1785 Q C 1.218 177.222 176.000 0.006 0.000 0.913 1785 Q CA 0.022 55.837 55.803 0.020 0.000 0.722 1785 Q CB 0.317 29.073 28.738 0.029 0.000 1.385 1785 Q HN 0.252 nan 8.270 nan 0.000 0.461 1786 G N 1.052 109.856 108.800 0.006 0.000 2.507 1786 G HA2 -0.213 3.717 3.960 -0.050 0.000 0.221 1786 G HA3 -0.213 3.717 3.960 -0.050 0.000 0.221 1786 G C 0.514 175.407 174.900 -0.013 0.000 1.119 1786 G CA 1.104 46.203 45.100 -0.001 0.000 0.751 1786 G HN 0.507 nan 8.290 nan 0.000 0.574 1787 T N 1.862 116.405 114.554 -0.017 0.000 2.780 1787 T HA 0.479 4.799 4.350 -0.050 0.000 0.294 1787 T C -2.609 172.056 174.700 -0.059 0.000 0.949 1787 T CA -1.288 60.791 62.100 -0.036 0.000 1.074 1787 T CB 2.031 70.879 68.868 -0.034 0.000 0.910 1787 T HN -0.092 nan 8.240 nan 0.000 0.501 1788 P HA 0.286 nan 4.420 nan 0.000 0.278 1788 P C -0.792 176.397 177.300 -0.185 0.000 1.238 1788 P CA -0.801 62.237 63.100 -0.105 0.000 0.794 1788 P CB 0.454 32.105 31.700 -0.082 0.000 0.955 1789 L N 2.662 123.748 121.223 -0.229 0.000 2.278 1789 L HA 0.337 4.647 4.340 -0.050 0.000 0.287 1789 L C 0.722 177.239 176.870 -0.588 0.000 1.072 1789 L CA 0.503 55.083 54.840 -0.435 0.000 0.819 1789 L CB -0.021 41.886 42.059 -0.253 0.000 1.176 1789 L HN 0.311 nan 8.230 nan 0.000 0.435 1790 T N 4.085 118.149 114.554 -0.817 0.000 2.809 1790 T HA 0.718 5.038 4.350 -0.050 0.000 0.284 1790 T C -0.603 173.529 174.700 -0.946 0.000 0.992 1790 T CA -0.294 61.404 62.100 -0.671 0.000 0.957 1790 T CB 0.179 68.835 68.868 -0.352 0.000 0.942 1790 T HN 0.131 nan 8.240 nan 0.000 0.439 1791 F N 2.933 122.548 119.950 -0.559 0.000 2.611 1791 F HA 0.736 5.234 4.527 -0.049 0.000 0.324 1791 F C 0.272 175.898 175.800 -0.290 0.000 1.061 1791 F CA -1.307 56.428 58.000 -0.441 0.000 0.954 1791 F CB 2.164 40.813 39.000 -0.585 0.000 1.301 1791 F HN 0.318 nan 8.300 nan 0.000 0.482 1792 M N 0.927 120.597 119.600 0.116 0.000 2.464 1792 M HA 0.508 4.958 4.480 -0.050 0.000 0.308 1792 M C -1.619 174.829 176.300 0.246 0.000 1.127 1792 M CA -0.509 54.870 55.300 0.132 0.000 0.913 1792 M CB 2.690 35.332 32.600 0.070 0.000 1.689 1792 M HN 0.843 nan 8.290 nan 0.000 0.445 1793 H N -0.009 119.131 119.070 0.117 0.000 3.081 1793 H HA 0.159 4.685 4.556 -0.050 0.000 0.322 1793 H C -0.238 175.145 175.328 0.092 0.000 1.266 1793 H CA -0.303 55.813 56.048 0.114 0.000 1.279 1793 H CB 1.494 31.330 29.762 0.124 0.000 1.954 1793 H HN 0.628 nan 8.280 nan 0.000 0.530 1794 Q N 1.663 121.354 119.800 -0.182 0.000 2.030 1794 Q HA -0.090 4.219 4.340 -0.050 0.000 0.204 1794 Q C 0.203 176.294 176.000 0.153 0.000 0.986 1794 Q CA 1.684 57.478 55.803 -0.015 0.000 0.843 1794 Q CB 0.020 28.711 28.738 -0.078 0.000 0.904 1794 Q HN 0.716 nan 8.270 nan 0.000 0.420 1795 E N -0.084 120.350 120.200 0.390 0.000 2.303 1795 E HA 0.040 4.360 4.350 -0.050 0.000 0.211 1795 E C 1.206 177.865 176.600 0.097 0.000 1.223 1795 E CA -0.392 56.186 56.400 0.297 0.000 1.344 1795 E CB -0.398 29.541 29.700 0.400 0.000 1.299 1795 E HN 0.225 nan 8.360 nan 0.000 0.441 1796 C N 1.466 120.833 119.300 0.111 0.000 2.413 1796 C HA -0.178 4.251 4.460 -0.050 0.000 0.276 1796 C C 2.600 177.514 174.990 -0.126 0.000 1.248 1796 C CA 1.711 60.736 59.018 0.012 0.000 1.742 1796 C CB -0.644 27.208 27.740 0.188 0.000 2.017 1796 C HN 0.703 nan 8.230 nan 0.000 0.481 1797 E N 1.890 122.061 120.200 -0.048 0.000 2.204 1797 E HA -0.110 4.210 4.350 -0.050 0.000 0.195 1797 E C 1.772 178.303 176.600 -0.115 0.000 0.990 1797 E CA 1.815 58.174 56.400 -0.067 0.000 0.821 1797 E CB -0.430 29.261 29.700 -0.015 0.000 0.750 1797 E HN 0.542 nan 8.360 nan 0.000 0.477 1798 A N 0.915 123.669 122.820 -0.110 0.000 1.970 1798 A HA 0.077 4.367 4.320 -0.050 0.000 0.216 1798 A C 2.268 179.686 177.584 -0.278 0.000 1.170 1798 A CA 1.089 53.079 52.037 -0.078 0.000 0.645 1798 A CB -0.462 18.597 19.000 0.098 0.000 0.816 1798 A HN 0.314 nan 8.150 nan 0.000 0.447 1799 I N -0.682 119.483 120.570 -0.676 0.000 2.406 1799 I HA -0.135 4.005 4.170 -0.050 0.000 0.249 1799 I C 2.209 177.857 176.117 -0.781 0.000 1.122 1799 I CA 0.667 61.332 61.300 -1.059 0.000 1.431 1799 I CB -0.272 36.927 38.000 -1.335 0.000 1.087 1799 I HN 0.108 nan 8.210 nan 0.000 0.424 1800 V N 0.639 120.150 119.914 -0.672 0.000 2.307 1800 V HA -0.249 3.841 4.120 -0.050 0.000 0.245 1800 V C 2.525 178.469 176.094 -0.250 0.000 1.045 1800 V CA 1.703 63.706 62.300 -0.494 0.000 1.024 1800 V CB -0.623 31.022 31.823 -0.297 0.000 0.651 1800 V HN 0.448 nan 8.190 nan 0.000 0.449 1801 Q N -0.621 119.076 119.800 -0.173 0.000 2.084 1801 Q HA -0.197 4.112 4.340 -0.050 0.000 0.202 1801 Q C 2.573 178.559 176.000 -0.023 0.000 0.978 1801 Q CA 1.898 57.658 55.803 -0.071 0.000 0.844 1801 Q CB -0.411 28.297 28.738 -0.049 0.000 0.898 1801 Q HN 0.563 nan 8.270 nan 0.000 0.426 1802 S N 0.619 116.296 115.700 -0.039 0.000 2.359 1802 S HA -0.127 4.313 4.470 -0.050 0.000 0.224 1802 S C 1.965 176.589 174.600 0.041 0.000 1.035 1802 S CA 0.992 59.224 58.200 0.054 0.000 1.018 1802 S CB -0.162 63.107 63.200 0.115 0.000 0.876 1802 S HN 0.277 nan 8.310 nan 0.000 0.448 1803 I N 0.707 121.232 120.570 -0.076 0.000 2.353 1803 I HA -0.124 4.015 4.170 -0.050 0.000 0.248 1803 I C 2.031 178.141 176.117 -0.012 0.000 1.119 1803 I CA 0.954 62.216 61.300 -0.062 0.000 1.417 1803 I CB -0.342 37.568 38.000 -0.149 0.000 1.078 1803 I HN 0.283 nan 8.210 nan 0.000 0.421 1804 I N 0.399 120.961 120.570 -0.013 0.000 2.226 1804 I HA -0.343 3.797 4.170 -0.050 0.000 0.245 1804 I C 2.721 178.892 176.117 0.091 0.000 1.100 1804 I CA 1.472 62.790 61.300 0.031 0.000 1.374 1804 I CB -0.485 37.526 38.000 0.019 0.000 1.057 1804 I HN 0.312 nan 8.210 nan 0.000 0.413 1805 H N 1.659 120.730 119.070 0.001 0.000 2.353 1805 H HA -0.192 4.368 4.556 0.007 0.000 0.300 1805 H C 2.052 177.406 175.328 0.043 0.000 1.090 1805 H CA 2.276 58.336 56.048 0.020 0.000 1.327 1805 H CB -0.252 29.518 29.762 0.013 0.000 1.383 1805 H HN 0.492 nan 8.280 nan 0.000 0.508 1806 I N -2.254 118.274 120.570 -0.069 0.000 2.500 1806 I HA -0.057 4.083 4.170 -0.050 0.000 0.252 1806 I C 2.379 178.499 176.117 0.005 0.000 1.142 1806 I CA 0.957 62.191 61.300 -0.110 0.000 1.451 1806 I CB -0.270 37.702 38.000 -0.046 0.000 1.093 1806 I HN 0.025 nan 8.210 nan 0.000 0.430 1807 R N 1.484 122.007 120.500 0.039 0.000 2.075 1807 R HA -0.087 4.222 4.340 -0.050 0.000 0.232 1807 R C 2.226 178.650 176.300 0.206 0.000 1.126 1807 R CA 2.153 58.320 56.100 0.110 0.000 0.963 1807 R CB -1.037 29.307 30.300 0.074 0.000 0.858 1807 R HN 0.405 nan 8.270 nan 0.000 0.435 1808 T N 0.763 115.385 114.554 0.113 0.000 2.777 1808 T HA -0.105 4.215 4.350 -0.050 0.000 0.266 1808 T C 1.794 176.531 174.700 0.061 0.000 1.040 1808 T CA 1.366 63.524 62.100 0.097 0.000 1.141 1808 T CB -0.126 68.795 68.868 0.087 0.000 0.868 1808 T HN 0.340 nan 8.240 nan 0.000 0.444 1809 R N -0.676 119.811 120.500 -0.021 0.000 2.105 1809 R HA -0.152 4.158 4.340 -0.050 0.000 0.239 1809 R C 2.238 178.563 176.300 0.041 0.000 1.135 1809 R CA 1.534 57.593 56.100 -0.068 0.000 0.967 1809 R CB -0.445 29.710 30.300 -0.241 0.000 0.861 1809 R HN 0.491 nan 8.270 nan 0.000 0.442 1810 W N 1.821 123.070 121.300 -0.085 0.000 2.338 1810 W HA -0.139 4.486 4.660 -0.057 0.000 0.325 1810 W C 1.840 178.339 176.519 -0.034 0.000 1.206 1810 W CA 2.098 59.410 57.345 -0.054 0.000 1.257 1810 W CB -0.583 28.857 29.460 -0.035 0.000 1.184 1810 W HN 0.119 nan 8.180 nan 0.000 0.456 1811 E N 0.046 120.292 120.200 0.078 0.000 2.164 1811 E HA -0.281 4.039 4.350 -0.050 0.000 0.206 1811 E C 1.703 178.173 176.600 -0.217 0.000 1.032 1811 E CA 1.750 58.047 56.400 -0.172 0.000 0.832 1811 E CB -0.821 28.924 29.700 0.075 0.000 0.742 1811 E HN 0.308 nan 8.360 nan 0.000 0.460 1812 L N 0.672 121.828 121.223 -0.112 0.000 2.777 1812 L HA 0.062 4.372 4.340 -0.050 0.000 0.244 1812 L C 0.901 177.692 176.870 -0.132 0.000 1.235 1812 L CA 0.279 55.061 54.840 -0.096 0.000 1.062 1812 L CB -0.355 41.681 42.059 -0.040 0.000 1.340 1812 L HN 0.124 nan 8.230 nan 0.000 0.439 1813 S N -3.833 111.730 115.700 -0.229 0.000 2.775 1813 S HA 0.120 4.560 4.470 -0.050 0.000 0.227 1813 S C 0.221 174.629 174.600 -0.321 0.000 0.845 1813 S CA -0.636 57.432 58.200 -0.219 0.000 1.407 1813 S CB 0.393 63.492 63.200 -0.169 0.000 1.259 1813 S HN 0.165 nan 8.310 nan 0.000 0.612 1814 Q N 2.211 121.749 119.800 -0.436 0.000 2.185 1814 Q HA 0.625 4.934 4.340 -0.050 0.000 0.225 1814 Q C -2.731 173.107 176.000 -0.270 0.000 0.983 1814 Q CA -1.738 53.774 55.803 -0.484 0.000 0.950 1814 Q CB -0.229 28.043 28.738 -0.776 0.000 1.176 1814 Q HN 0.270 nan 8.270 nan 0.000 0.510 1815 P HA 0.100 nan 4.420 nan 0.000 0.271 1815 P C -0.809 176.431 177.300 -0.100 0.000 1.233 1815 P CA -0.195 62.830 63.100 -0.125 0.000 0.764 1815 P CB 0.426 32.074 31.700 -0.088 0.000 0.825 1816 D N 0.000 120.352 120.400 -0.080 0.000 6.856 1816 D HA 0.000 4.610 4.640 -0.050 0.000 0.175 1816 D CA 0.000 53.964 54.000 -0.060 0.000 0.868 1816 D CB 0.000 40.771 40.800 -0.048 0.000 0.688 1816 D HN 0.000 nan 8.370 nan 0.000 0.683