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 3hmh_1_A DATA FIRST_RESID 1513 DATA SEQUENCE GTENLYFQSM QVAFSFILDN IVTQKMMAVP DSWPFHHPVN KKFVPDYYKM DATA SEQUENCE IVNPVDLETI RKNISKHKYQ SRESFLDDVN LILANSVKYN GPESQYTKTA DATA SEQUENCE QEIVNICYQT ITEYDEHLTQ LEKDICTAKE AALEEAELE 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 1513 G HA2 0.000 nan 3.960 nan 0.000 0.244 1513 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 1513 G C 0.000 174.927 174.900 0.046 0.000 0.946 1513 G CA 0.000 45.119 45.100 0.032 0.000 0.502 1514 T N -0.553 114.023 114.554 0.038 0.000 2.720 1514 T HA -0.114 4.238 4.350 0.003 0.000 0.268 1514 T C 1.967 176.722 174.700 0.093 0.000 1.037 1514 T CA 2.614 64.743 62.100 0.047 0.000 1.144 1514 T CB -0.261 68.615 68.868 0.014 0.000 0.864 1514 T HN 0.402 nan 8.240 nan 0.000 0.444 1515 E N 0.915 121.165 120.200 0.083 0.000 2.107 1515 E HA -0.050 4.302 4.350 0.003 0.000 0.191 1515 E C 2.202 178.913 176.600 0.186 0.000 0.982 1515 E CA 0.667 57.139 56.400 0.120 0.000 0.809 1515 E CB -0.637 29.095 29.700 0.053 0.000 0.756 1515 E HN 0.681 nan 8.360 nan 0.000 0.459 1516 N N 0.405 119.197 118.700 0.154 0.000 2.142 1516 N HA -0.146 4.596 4.740 0.003 0.000 0.186 1516 N C 1.958 177.572 175.510 0.173 0.000 1.023 1516 N CA 0.512 53.683 53.050 0.202 0.000 0.852 1516 N CB 0.061 38.630 38.487 0.137 0.000 0.998 1516 N HN 0.012 nan 8.380 nan 0.000 0.424 1517 L N 0.651 121.948 121.223 0.124 0.000 2.017 1517 L HA -0.153 4.189 4.340 0.003 0.000 0.208 1517 L C 2.144 179.078 176.870 0.106 0.000 1.073 1517 L CA 1.578 56.466 54.840 0.080 0.000 0.745 1517 L CB -1.147 40.954 42.059 0.070 0.000 0.894 1517 L HN 0.233 nan 8.230 nan 0.000 0.432 1518 Y N -0.953 119.377 120.300 0.051 0.000 2.181 1518 Y HA -0.317 4.235 4.550 0.003 0.000 0.288 1518 Y C 2.380 178.348 175.900 0.112 0.000 1.146 1518 Y CA 1.819 59.952 58.100 0.055 0.000 1.164 1518 Y CB -0.655 37.832 38.460 0.046 0.000 0.982 1518 Y HN 0.325 nan 8.280 nan 0.000 0.515 1519 F N 1.389 121.277 119.950 -0.104 0.000 2.091 1519 F HA -0.278 4.250 4.527 0.003 0.000 0.299 1519 F C 2.195 177.863 175.800 -0.220 0.000 1.103 1519 F CA 2.274 60.167 58.000 -0.178 0.000 1.228 1519 F CB -0.985 37.976 39.000 -0.065 0.000 0.984 1519 F HN 0.205 nan 8.300 nan 0.000 0.477 1520 Q N -0.220 119.430 119.800 -0.249 0.000 2.084 1520 Q HA -0.184 4.158 4.340 0.003 0.000 0.202 1520 Q C 2.520 178.327 176.000 -0.322 0.000 0.978 1520 Q CA 2.194 57.753 55.803 -0.406 0.000 0.844 1520 Q CB -0.415 28.161 28.738 -0.271 0.000 0.898 1520 Q HN 0.577 nan 8.270 nan 0.000 0.426 1521 S N 0.183 115.747 115.700 -0.227 0.000 2.382 1521 S HA -0.156 4.316 4.470 0.003 0.000 0.228 1521 S C 1.963 176.431 174.600 -0.220 0.000 1.027 1521 S CA 1.031 59.117 58.200 -0.190 0.000 0.991 1521 S CB -0.137 62.988 63.200 -0.125 0.000 0.823 1521 S HN 0.197 nan 8.310 nan 0.000 0.469 1522 M N 1.452 120.864 119.600 -0.314 0.000 2.175 1522 M HA 0.006 4.488 4.480 0.003 0.000 0.264 1522 M C 2.469 178.701 176.300 -0.113 0.000 1.063 1522 M CA 1.284 56.446 55.300 -0.230 0.000 1.119 1522 M CB -1.494 30.943 32.600 -0.272 0.000 1.377 1522 M HN 0.517 nan 8.290 nan 0.000 0.415 1523 Q N -0.319 119.361 119.800 -0.201 0.000 2.124 1523 Q HA -0.104 4.238 4.340 0.003 0.000 0.202 1523 Q C 2.241 178.233 176.000 -0.014 0.000 0.977 1523 Q CA 1.254 56.968 55.803 -0.148 0.000 0.850 1523 Q CB -0.208 28.263 28.738 -0.445 0.000 0.901 1523 Q HN 0.326 nan 8.270 nan 0.000 0.429 1524 V N 1.047 120.902 119.914 -0.099 0.000 2.343 1524 V HA -0.288 3.834 4.120 0.003 0.000 0.247 1524 V C 2.282 178.429 176.094 0.088 0.000 1.051 1524 V CA 1.863 64.184 62.300 0.034 0.000 1.036 1524 V CB -0.949 30.857 31.823 -0.027 0.000 0.654 1524 V HN 0.393 nan 8.190 nan 0.000 0.451 1525 A N -0.702 122.141 122.820 0.039 0.000 1.902 1525 A HA -0.220 4.102 4.320 0.003 0.000 0.217 1525 A C 2.104 179.790 177.584 0.170 0.000 1.181 1525 A CA 1.908 53.984 52.037 0.066 0.000 0.623 1525 A CB -0.663 18.340 19.000 0.006 0.000 0.818 1525 A HN 0.499 nan 8.150 nan 0.000 0.443 1526 F N 1.046 121.006 119.950 0.017 0.000 2.146 1526 F HA -0.100 4.428 4.527 0.003 0.000 0.298 1526 F C 2.632 178.439 175.800 0.012 0.000 1.096 1526 F CA 1.671 59.676 58.000 0.009 0.000 1.275 1526 F CB -0.414 38.589 39.000 0.004 0.000 1.008 1526 F HN 0.190 nan 8.300 nan 0.000 0.480 1527 S N 0.166 115.949 115.700 0.138 0.000 2.370 1527 S HA -0.230 4.242 4.470 0.003 0.000 0.226 1527 S C 1.888 176.474 174.600 -0.024 0.000 1.033 1527 S CA 1.401 59.626 58.200 0.041 0.000 1.011 1527 S CB -0.864 62.438 63.200 0.169 0.000 0.852 1527 S HN 0.514 nan 8.310 nan 0.000 0.457 1528 F N 2.133 122.033 119.950 -0.084 0.000 2.126 1528 F HA -0.114 4.415 4.527 0.003 0.000 0.299 1528 F C 1.809 177.509 175.800 -0.167 0.000 1.096 1528 F CA 1.291 59.230 58.000 -0.102 0.000 1.255 1528 F CB -0.268 38.686 39.000 -0.077 0.000 0.997 1528 F HN 0.146 nan 8.300 nan 0.000 0.479 1529 I N -0.243 120.209 120.570 -0.197 0.000 2.233 1529 I HA -0.297 3.875 4.170 0.003 0.000 0.243 1529 I C 2.385 178.249 176.117 -0.422 0.000 1.093 1529 I CA 1.111 62.207 61.300 -0.341 0.000 1.380 1529 I CB -0.588 37.245 38.000 -0.278 0.000 1.067 1529 I HN 0.177 nan 8.210 nan 0.000 0.413 1530 L N 0.356 121.252 121.223 -0.545 0.000 2.046 1530 L HA -0.262 4.080 4.340 0.003 0.000 0.208 1530 L C 2.178 178.802 176.870 -0.410 0.000 1.077 1530 L CA 1.663 56.090 54.840 -0.689 0.000 0.747 1530 L CB -0.656 40.839 42.059 -0.939 0.000 0.896 1530 L HN 0.279 nan 8.230 nan 0.000 0.432 1531 D N -0.042 120.172 120.400 -0.310 0.000 2.144 1531 D HA -0.213 4.429 4.640 0.003 0.000 0.199 1531 D C 1.885 178.045 176.300 -0.233 0.000 0.984 1531 D CA 1.140 55.011 54.000 -0.215 0.000 0.834 1531 D CB 0.069 40.758 40.800 -0.185 0.000 0.955 1531 D HN 0.175 nan 8.370 nan 0.000 0.465 1532 N N -0.464 118.031 118.700 -0.342 0.000 2.069 1532 N HA -0.122 4.620 4.740 0.003 0.000 0.191 1532 N C 1.717 177.153 175.510 -0.124 0.000 1.031 1532 N CA 1.287 54.166 53.050 -0.284 0.000 0.852 1532 N CB -0.108 38.145 38.487 -0.389 0.000 1.018 1532 N HN 0.219 nan 8.380 nan 0.000 0.423 1533 I N -0.480 120.038 120.570 -0.086 0.000 2.226 1533 I HA -0.238 3.934 4.170 0.003 0.000 0.245 1533 I C 1.944 178.068 176.117 0.012 0.000 1.100 1533 I CA 0.674 61.977 61.300 0.004 0.000 1.374 1533 I CB -0.253 37.763 38.000 0.026 0.000 1.057 1533 I HN 0.057 nan 8.210 nan 0.000 0.413 1534 V N 0.855 120.773 119.914 0.006 0.000 2.295 1534 V HA -0.275 3.847 4.120 0.003 0.000 0.246 1534 V C 2.704 178.769 176.094 -0.049 0.000 1.049 1534 V CA 2.583 64.888 62.300 0.008 0.000 1.024 1534 V CB -1.261 30.578 31.823 0.027 0.000 0.648 1534 V HN 0.640 nan 8.190 nan 0.000 0.447 1535 T N -2.537 111.975 114.554 -0.070 0.000 2.896 1535 T HA -0.138 4.214 4.350 0.003 0.000 0.263 1535 T C 1.758 176.426 174.700 -0.052 0.000 1.050 1535 T CA 0.868 62.923 62.100 -0.076 0.000 1.140 1535 T CB -0.163 68.656 68.868 -0.082 0.000 0.877 1535 T HN 0.384 nan 8.240 nan 0.000 0.457 1536 Q N 0.339 120.113 119.800 -0.043 0.000 2.339 1536 Q HA 0.223 4.565 4.340 0.003 0.000 0.205 1536 Q C 1.833 177.831 176.000 -0.004 0.000 0.925 1536 Q CA 0.750 56.541 55.803 -0.020 0.000 0.898 1536 Q CB 0.140 28.867 28.738 -0.018 0.000 1.013 1536 Q HN 0.464 nan 8.270 nan 0.000 0.504 1537 K N -0.086 120.311 120.400 -0.005 0.000 2.313 1537 K HA 0.267 4.589 4.320 0.003 0.000 0.215 1537 K C 2.116 178.716 176.600 -0.000 0.000 1.109 1537 K CA 0.453 56.740 56.287 -0.000 0.000 0.895 1537 K CB -0.388 32.111 32.500 -0.003 0.000 1.234 1537 K HN 0.074 nan 8.250 nan 0.000 0.463 1538 M N 0.715 120.308 119.600 -0.010 0.000 2.099 1538 M HA 0.026 4.508 4.480 0.003 0.000 0.262 1538 M C 2.363 178.659 176.300 -0.006 0.000 1.067 1538 M CA 1.693 56.982 55.300 -0.018 0.000 1.124 1538 M CB -0.334 32.243 32.600 -0.038 0.000 1.353 1538 M HN 0.017 nan 8.290 nan 0.000 0.410 1539 M N -0.305 119.264 119.600 -0.053 0.000 2.374 1539 M HA -0.082 4.400 4.480 0.003 0.000 0.264 1539 M C 2.028 178.373 176.300 0.075 0.000 1.067 1539 M CA 1.152 56.396 55.300 -0.093 0.000 1.103 1539 M CB -0.334 32.110 32.600 -0.260 0.000 1.402 1539 M HN 0.331 nan 8.290 nan 0.000 0.444 1540 A N -0.117 122.734 122.820 0.051 0.000 2.235 1540 A HA 0.139 4.461 4.320 0.003 0.000 0.208 1540 A C 0.824 178.459 177.584 0.086 0.000 1.172 1540 A CA 0.036 52.117 52.037 0.073 0.000 0.786 1540 A CB -0.397 18.628 19.000 0.041 0.000 0.804 1540 A HN 0.188 nan 8.150 nan 0.000 0.479 1541 V N 2.321 122.289 119.914 0.090 0.000 2.540 1541 V HA 0.080 4.202 4.120 0.003 0.000 0.297 1541 V C -2.144 174.015 176.094 0.108 0.000 1.024 1541 V CA -1.033 61.315 62.300 0.080 0.000 1.105 1541 V CB 0.423 32.280 31.823 0.058 0.000 0.938 1541 V HN 0.265 nan 8.190 nan 0.000 0.482 1542 P HA 0.099 nan 4.420 nan 0.000 0.265 1542 P C 0.094 177.461 177.300 0.110 0.000 1.193 1542 P CA 0.293 63.454 63.100 0.103 0.000 0.765 1542 P CB 0.190 31.938 31.700 0.080 0.000 0.823 1543 D N 0.514 121.005 120.400 0.152 0.000 2.911 1543 D HA -0.151 4.490 4.640 0.003 0.000 0.227 1543 D C 0.747 177.007 176.300 -0.067 0.000 1.164 1543 D CA 1.633 55.712 54.000 0.130 0.000 0.782 1543 D CB -1.684 39.191 40.800 0.124 0.000 1.094 1543 D HN 0.458 nan 8.370 nan 0.000 0.425 1544 S N -1.410 114.298 115.700 0.014 0.000 2.562 1544 S HA -0.078 4.394 4.470 0.003 0.000 0.221 1544 S C 1.952 176.397 174.600 -0.258 0.000 0.975 1544 S CA 0.103 58.329 58.200 0.043 0.000 0.918 1544 S CB -0.651 62.704 63.200 0.258 0.000 0.772 1544 S HN 0.577 nan 8.310 nan 0.000 0.531 1545 W N 2.456 123.487 121.300 -0.449 0.000 2.331 1545 W HA 0.017 4.679 4.660 0.003 0.000 0.291 1545 W C -1.820 174.428 176.519 -0.452 0.000 1.214 1545 W CA 0.948 57.839 57.345 -0.758 0.000 1.228 1545 W CB -2.441 26.749 29.460 -0.451 0.000 1.135 1545 W HN 0.317 nan 8.180 nan 0.000 0.537 1546 P HA -0.130 nan 4.420 nan 0.000 0.225 1546 P C 0.874 177.643 177.300 -0.886 0.000 1.148 1546 P CA 1.398 63.773 63.100 -1.209 0.000 0.779 1546 P CB -0.628 29.854 31.700 -2.031 0.000 0.780 1547 F N -2.812 116.959 119.950 -0.297 0.000 2.693 1547 F HA 0.160 4.689 4.527 0.003 0.000 0.303 1547 F C 2.104 177.913 175.800 0.015 0.000 1.097 1547 F CA 0.123 58.046 58.000 -0.128 0.000 1.330 1547 F CB -0.881 38.049 39.000 -0.118 0.000 1.067 1547 F HN 0.130 nan 8.300 nan 0.000 0.565 1548 H N -1.831 117.194 119.070 -0.075 0.000 2.448 1548 H HA 0.085 4.643 4.556 0.003 0.000 0.292 1548 H C 0.280 175.309 175.328 -0.497 0.000 1.035 1548 H CA 0.591 56.481 56.048 -0.262 0.000 1.349 1548 H CB 0.375 29.956 29.762 -0.302 0.000 1.425 1548 H HN 0.110 nan 8.280 nan 0.000 0.539 1549 H N -0.534 118.626 119.070 0.149 0.000 2.797 1549 H HA 0.218 4.775 4.556 0.003 0.000 0.372 1549 H C -2.321 173.029 175.328 0.037 0.000 1.168 1549 H CA -2.305 53.793 56.048 0.083 0.000 1.163 1549 H CB 1.659 31.465 29.762 0.074 0.000 1.778 1549 H HN 0.083 nan 8.280 nan 0.000 0.551 1550 P HA -0.017 nan 4.420 nan 0.000 0.269 1550 P C 0.121 177.471 177.300 0.084 0.000 1.209 1550 P CA -0.239 62.934 63.100 0.121 0.000 0.776 1550 P CB 0.782 32.579 31.700 0.163 0.000 0.876 1551 V N 3.290 123.202 119.914 -0.003 0.000 2.599 1551 V HA -0.059 4.062 4.120 0.003 0.000 0.300 1551 V C 1.265 177.474 176.094 0.192 0.000 1.034 1551 V CA 0.173 62.438 62.300 -0.058 0.000 1.115 1551 V CB -0.535 30.945 31.823 -0.571 0.000 0.934 1551 V HN 0.605 nan 8.190 nan 0.000 0.485 1552 N N 4.413 123.199 118.700 0.144 0.000 2.416 1552 N HA 0.021 4.763 4.740 0.003 0.000 0.265 1552 N C 0.965 176.574 175.510 0.166 0.000 1.195 1552 N CA 0.310 53.440 53.050 0.133 0.000 0.943 1552 N CB 0.570 39.123 38.487 0.110 0.000 1.115 1552 N HN 0.699 nan 8.380 nan 0.000 0.481 1553 K N 3.061 123.448 120.400 -0.021 0.000 2.097 1553 K HA -0.065 4.257 4.320 0.003 0.000 0.206 1553 K C 1.042 177.635 176.600 -0.012 0.000 1.049 1553 K CA 0.952 57.135 56.287 -0.174 0.000 0.933 1553 K CB 0.236 32.353 32.500 -0.638 0.000 0.717 1553 K HN 0.315 nan 8.250 nan 0.000 0.442 1554 K N -0.090 120.320 120.400 0.016 0.000 2.288 1554 K HA -0.090 4.232 4.320 0.003 0.000 0.201 1554 K C 1.775 178.458 176.600 0.138 0.000 1.048 1554 K CA 0.707 57.027 56.287 0.056 0.000 0.956 1554 K CB -0.189 32.335 32.500 0.039 0.000 0.746 1554 K HN 0.171 nan 8.250 nan 0.000 0.461 1555 F N 0.728 120.688 119.950 0.017 0.000 2.187 1555 F HA -0.056 4.473 4.527 0.003 0.000 0.295 1555 F C 0.752 176.592 175.800 0.066 0.000 1.091 1555 F CA 0.654 58.675 58.000 0.034 0.000 1.308 1555 F CB 0.516 39.531 39.000 0.026 0.000 1.030 1555 F HN -0.343 nan 8.300 nan 0.000 0.487 1556 V N 3.138 123.061 119.914 0.016 0.000 2.405 1556 V HA 0.189 4.311 4.120 0.003 0.000 0.253 1556 V C -1.617 174.571 176.094 0.157 0.000 0.963 1556 V CA -0.986 61.308 62.300 -0.009 0.000 1.003 1556 V CB 0.477 32.309 31.823 0.016 0.000 1.251 1556 V HN 0.015 nan 8.190 nan 0.000 0.520 1557 P HA -0.200 nan 4.420 nan 0.000 0.216 1557 P C 1.287 178.700 177.300 0.189 0.000 1.150 1557 P CA 1.507 64.691 63.100 0.139 0.000 0.843 1557 P CB 0.574 32.315 31.700 0.069 0.000 0.787 1558 D N -1.292 119.206 120.400 0.164 0.000 2.190 1558 D HA -0.236 4.406 4.640 0.003 0.000 0.200 1558 D C 1.946 178.379 176.300 0.221 0.000 0.992 1558 D CA 0.869 54.983 54.000 0.189 0.000 0.854 1558 D CB -0.776 40.147 40.800 0.205 0.000 0.936 1558 D HN 0.097 nan 8.370 nan 0.000 0.462 1559 Y N -0.528 119.804 120.300 0.052 0.000 2.145 1559 Y HA -0.247 4.306 4.550 0.004 0.000 0.286 1559 Y C 1.541 177.339 175.900 -0.170 0.000 1.145 1559 Y CA 1.719 59.670 58.100 -0.248 0.000 1.148 1559 Y CB -0.431 37.773 38.460 -0.428 0.000 0.981 1559 Y HN 0.070 nan 8.280 nan 0.000 0.507 1560 Y N -0.133 120.199 120.300 0.054 0.000 2.516 1560 Y HA -0.033 4.519 4.550 0.002 0.000 0.291 1560 Y C 2.116 178.000 175.900 -0.026 0.000 1.131 1560 Y CA 1.006 59.115 58.100 0.016 0.000 1.281 1560 Y CB -0.126 38.384 38.460 0.083 0.000 1.013 1560 Y HN 0.044 nan 8.280 nan 0.000 0.554 1561 K N -1.071 119.396 120.400 0.112 0.000 2.167 1561 K HA -0.077 4.245 4.320 0.003 0.000 0.203 1561 K C 1.753 178.351 176.600 -0.003 0.000 1.052 1561 K CA 0.930 57.252 56.287 0.057 0.000 0.956 1561 K CB 0.017 32.557 32.500 0.067 0.000 0.735 1561 K HN 0.183 nan 8.250 nan 0.000 0.451 1562 M N 0.336 119.906 119.600 -0.049 0.000 2.248 1562 M HA 0.067 4.549 4.480 0.003 0.000 0.265 1562 M C 0.477 176.680 176.300 -0.162 0.000 1.079 1562 M CA 0.858 56.118 55.300 -0.066 0.000 1.150 1562 M CB 0.117 32.731 32.600 0.024 0.000 1.366 1562 M HN -0.076 nan 8.290 nan 0.000 0.433 1563 I N 1.166 121.529 120.570 -0.345 0.000 2.330 1563 I HA 0.132 4.304 4.170 0.003 0.000 0.286 1563 I C 1.326 177.297 176.117 -0.245 0.000 1.025 1563 I CA -0.257 60.805 61.300 -0.397 0.000 1.197 1563 I CB 0.818 38.322 38.000 -0.827 0.000 1.358 1563 I HN -0.127 nan 8.210 nan 0.000 0.467 1564 V N 6.137 125.977 119.914 -0.124 0.000 2.515 1564 V HA -0.143 3.979 4.120 0.003 0.000 0.250 1564 V C 0.792 176.868 176.094 -0.031 0.000 1.058 1564 V CA 1.524 63.793 62.300 -0.050 0.000 1.064 1564 V CB -0.538 31.270 31.823 -0.024 0.000 0.675 1564 V HN 0.718 nan 8.190 nan 0.000 0.461 1565 N N -0.035 118.636 118.700 -0.048 0.000 2.844 1565 N HA 0.316 5.057 4.740 0.003 0.000 0.268 1565 N C -2.969 172.531 175.510 -0.016 0.000 1.574 1565 N CA -1.044 52.000 53.050 -0.011 0.000 0.838 1565 N CB 1.401 39.891 38.487 0.005 0.000 1.177 1565 N HN 0.274 nan 8.380 nan 0.000 0.495 1566 P HA 0.136 nan 4.420 nan 0.000 0.271 1566 P C -0.677 176.659 177.300 0.059 0.000 1.216 1566 P CA -0.116 62.992 63.100 0.014 0.000 0.776 1566 P CB 1.170 32.852 31.700 -0.029 0.000 0.881 1567 V N 2.811 122.767 119.914 0.070 0.000 2.971 1567 V HA 0.508 4.630 4.120 0.003 0.000 0.309 1567 V C -0.522 175.618 176.094 0.076 0.000 1.130 1567 V CA -0.519 61.820 62.300 0.066 0.000 0.964 1567 V CB 2.535 34.381 31.823 0.039 0.000 1.029 1567 V HN 0.760 nan 8.190 nan 0.000 0.427 1568 D N 2.686 123.128 120.400 0.069 0.000 2.626 1568 D HA 0.341 4.983 4.640 0.003 0.000 0.278 1568 D C 0.477 176.798 176.300 0.035 0.000 1.211 1568 D CA -0.664 53.379 54.000 0.073 0.000 0.903 1568 D CB 2.258 43.102 40.800 0.074 0.000 1.408 1568 D HN 0.280 nan 8.370 nan 0.000 0.454 1569 L N -0.102 121.126 121.223 0.007 0.000 2.141 1569 L HA -0.079 4.263 4.340 0.003 0.000 0.209 1569 L C 2.604 179.445 176.870 -0.049 0.000 1.094 1569 L CA 1.095 55.908 54.840 -0.045 0.000 0.763 1569 L CB -0.365 41.623 42.059 -0.119 0.000 0.908 1569 L HN 0.585 nan 8.230 nan 0.000 0.437 1570 E N 0.137 120.298 120.200 -0.065 0.000 2.051 1570 E HA -0.210 4.142 4.350 0.003 0.000 0.192 1570 E C 1.971 178.594 176.600 0.037 0.000 0.991 1570 E CA 1.904 58.293 56.400 -0.018 0.000 0.799 1570 E CB 0.096 29.822 29.700 0.044 0.000 0.748 1570 E HN 0.386 nan 8.360 nan 0.000 0.449 1571 T N 1.402 115.990 114.554 0.057 0.000 2.746 1571 T HA -0.118 4.234 4.350 0.003 0.000 0.267 1571 T C 1.921 176.676 174.700 0.092 0.000 1.039 1571 T CA 1.247 63.390 62.100 0.073 0.000 1.142 1571 T CB -0.167 68.751 68.868 0.083 0.000 0.866 1571 T HN 0.199 nan 8.240 nan 0.000 0.444 1572 I N 0.729 121.365 120.570 0.110 0.000 2.226 1572 I HA -0.187 3.985 4.170 0.003 0.000 0.245 1572 I C 2.780 179.024 176.117 0.213 0.000 1.100 1572 I CA 1.328 62.754 61.300 0.210 0.000 1.374 1572 I CB -0.351 37.737 38.000 0.147 0.000 1.057 1572 I HN 0.160 nan 8.210 nan 0.000 0.413 1573 R N 0.641 121.203 120.500 0.105 0.000 2.096 1573 R HA -0.180 4.162 4.340 0.003 0.000 0.235 1573 R C 2.296 178.613 176.300 0.028 0.000 1.127 1573 R CA 1.196 57.332 56.100 0.059 0.000 0.968 1573 R CB -0.271 30.034 30.300 0.009 0.000 0.861 1573 R HN 0.137 nan 8.270 nan 0.000 0.440 1574 K N 0.681 121.095 120.400 0.024 0.000 2.032 1574 K HA -0.095 4.226 4.320 0.003 0.000 0.209 1574 K C 1.722 178.293 176.600 -0.048 0.000 1.048 1574 K CA 1.419 57.700 56.287 -0.009 0.000 0.927 1574 K CB -0.299 32.205 32.500 0.007 0.000 0.712 1574 K HN 0.101 nan 8.250 nan 0.000 0.441 1575 N N 0.421 119.104 118.700 -0.028 0.000 2.104 1575 N HA -0.131 4.611 4.740 0.003 0.000 0.190 1575 N C 1.815 177.200 175.510 -0.210 0.000 1.024 1575 N CA 1.204 54.162 53.050 -0.153 0.000 0.853 1575 N CB -0.213 38.159 38.487 -0.191 0.000 1.008 1575 N HN 0.185 nan 8.380 nan 0.000 0.424 1576 I N 0.878 121.452 120.570 0.007 0.000 2.179 1576 I HA -0.267 3.905 4.170 0.003 0.000 0.242 1576 I C 2.285 178.282 176.117 -0.201 0.000 1.088 1576 I CA 1.317 62.632 61.300 0.024 0.000 1.357 1576 I CB -0.367 37.688 38.000 0.091 0.000 1.051 1576 I HN 0.177 nan 8.210 nan 0.000 0.409 1577 S N 0.496 116.076 115.700 -0.201 0.000 2.474 1577 S HA -0.132 4.340 4.470 0.003 0.000 0.235 1577 S C 1.697 175.986 174.600 -0.518 0.000 0.997 1577 S CA 0.776 58.786 58.200 -0.317 0.000 0.949 1577 S CB -0.354 62.757 63.200 -0.149 0.000 0.766 1577 S HN 0.425 nan 8.310 nan 0.000 0.517 1578 K N 0.241 120.410 120.400 -0.384 0.000 2.404 1578 K HA 0.152 4.474 4.320 0.003 0.000 0.194 1578 K C -0.397 176.062 176.600 -0.234 0.000 1.023 1578 K CA 0.107 56.229 56.287 -0.274 0.000 1.094 1578 K CB -0.050 32.365 32.500 -0.143 0.000 0.841 1578 K HN 0.424 nan 8.250 nan 0.000 0.523 1579 H N -0.487 118.537 119.070 -0.077 0.000 2.839 1579 H HA -0.198 4.359 4.556 0.003 0.000 0.298 1579 H C 1.151 176.415 175.328 -0.107 0.000 1.224 1579 H CA 1.117 57.126 56.048 -0.066 0.000 1.144 1579 H CB -1.473 28.236 29.762 -0.087 0.000 1.372 1579 H HN 0.318 nan 8.280 nan 0.000 0.408 1580 K N 0.218 120.489 120.400 -0.216 0.000 2.103 1580 K HA -0.104 4.218 4.320 0.003 0.000 0.207 1580 K C 0.023 176.497 176.600 -0.210 0.000 1.048 1580 K CA 1.283 57.369 56.287 -0.336 0.000 0.930 1580 K CB 0.177 32.245 32.500 -0.720 0.000 0.716 1580 K HN 0.158 nan 8.250 nan 0.000 0.444 1581 Y N 1.200 121.600 120.300 0.166 0.000 2.367 1581 Y HA 0.208 4.759 4.550 0.003 0.000 0.342 1581 Y C 0.541 176.614 175.900 0.287 0.000 0.979 1581 Y CA -0.612 57.628 58.100 0.234 0.000 1.161 1581 Y CB 1.577 40.202 38.460 0.275 0.000 1.155 1581 Y HN 0.025 nan 8.280 nan 0.000 0.503 1582 Q N 1.655 121.625 119.800 0.283 0.000 2.247 1582 Q HA 0.199 4.541 4.340 0.003 0.000 0.211 1582 Q C -0.152 175.708 176.000 -0.233 0.000 0.861 1582 Q CA -0.025 55.774 55.803 -0.006 0.000 0.949 1582 Q CB 0.711 29.459 28.738 0.016 0.000 1.115 1582 Q HN 0.711 nan 8.270 nan 0.000 0.507 1583 S N -1.168 114.604 115.700 0.120 0.000 2.588 1583 S HA 0.280 4.752 4.470 0.003 0.000 0.269 1583 S C 0.311 175.141 174.600 0.384 0.000 1.157 1583 S CA -1.010 57.276 58.200 0.142 0.000 0.824 1583 S CB 1.344 64.586 63.200 0.070 0.000 1.126 1583 S HN 0.310 nan 8.310 nan 0.000 0.464 1584 R N 0.853 121.558 120.500 0.341 0.000 2.148 1584 R HA -0.014 4.328 4.340 0.003 0.000 0.227 1584 R C 1.647 178.051 176.300 0.173 0.000 1.103 1584 R CA 1.356 57.610 56.100 0.257 0.000 0.983 1584 R CB -0.597 29.807 30.300 0.174 0.000 0.874 1584 R HN 0.819 nan 8.270 nan 0.000 0.451 1585 E N 1.861 122.142 120.200 0.134 0.000 2.023 1585 E HA -0.235 4.117 4.350 0.003 0.000 0.196 1585 E C 1.913 178.569 176.600 0.093 0.000 1.003 1585 E CA 2.354 58.807 56.400 0.088 0.000 0.809 1585 E CB -0.061 29.688 29.700 0.082 0.000 0.755 1585 E HN 0.543 nan 8.360 nan 0.000 0.449 1586 S N 0.099 115.897 115.700 0.163 0.000 2.382 1586 S HA -0.173 4.298 4.470 0.003 0.000 0.228 1586 S C 1.954 176.631 174.600 0.128 0.000 1.027 1586 S CA 1.054 59.383 58.200 0.216 0.000 0.991 1586 S CB -0.780 62.631 63.200 0.353 0.000 0.823 1586 S HN 0.422 nan 8.310 nan 0.000 0.469 1587 F N 2.667 122.475 119.950 -0.237 0.000 2.075 1587 F HA 0.080 4.609 4.527 0.003 0.000 0.297 1587 F C 1.966 177.522 175.800 -0.407 0.000 1.113 1587 F CA 1.249 58.791 58.000 -0.763 0.000 1.218 1587 F CB -0.565 38.066 39.000 -0.616 0.000 0.984 1587 F HN 0.132 nan 8.300 nan 0.000 0.472 1588 L N -0.035 121.009 121.223 -0.299 0.000 2.191 1588 L HA -0.193 4.148 4.340 0.003 0.000 0.212 1588 L C 1.976 178.696 176.870 -0.250 0.000 1.103 1588 L CA 1.169 55.774 54.840 -0.392 0.000 0.769 1588 L CB -0.778 41.110 42.059 -0.286 0.000 0.908 1588 L HN 0.135 nan 8.230 nan 0.000 0.438 1589 D N -0.129 120.190 120.400 -0.134 0.000 2.117 1589 D HA -0.165 4.476 4.640 0.003 0.000 0.198 1589 D C 1.793 178.040 176.300 -0.088 0.000 0.982 1589 D CA 1.045 55.007 54.000 -0.062 0.000 0.828 1589 D CB -0.088 40.717 40.800 0.008 0.000 0.967 1589 D HN 0.197 nan 8.370 nan 0.000 0.464 1590 D N -0.211 120.116 120.400 -0.122 0.000 2.144 1590 D HA -0.084 4.558 4.640 0.003 0.000 0.200 1590 D C 2.227 178.411 176.300 -0.194 0.000 0.978 1590 D CA 0.317 54.259 54.000 -0.097 0.000 0.833 1590 D CB -0.098 40.707 40.800 0.009 0.000 0.961 1590 D HN 0.023 nan 8.370 nan 0.000 0.470 1591 V N 1.032 120.718 119.914 -0.380 0.000 2.295 1591 V HA -0.265 3.857 4.120 0.003 0.000 0.246 1591 V C 1.848 177.816 176.094 -0.210 0.000 1.049 1591 V CA 1.761 63.832 62.300 -0.381 0.000 1.024 1591 V CB -0.625 30.831 31.823 -0.611 0.000 0.648 1591 V HN 0.207 nan 8.190 nan 0.000 0.447 1592 N N -0.006 118.605 118.700 -0.148 0.000 2.149 1592 N HA -0.140 4.602 4.740 0.003 0.000 0.188 1592 N C 1.769 177.239 175.510 -0.066 0.000 1.019 1592 N CA 1.058 54.068 53.050 -0.066 0.000 0.857 1592 N CB -0.260 38.220 38.487 -0.012 0.000 0.997 1592 N HN 0.375 nan 8.380 nan 0.000 0.426 1593 L N 0.766 121.951 121.223 -0.063 0.000 2.187 1593 L HA -0.168 4.174 4.340 0.003 0.000 0.213 1593 L C 1.929 178.776 176.870 -0.038 0.000 1.100 1593 L CA 0.754 55.571 54.840 -0.038 0.000 0.765 1593 L CB -0.389 41.658 42.059 -0.021 0.000 0.904 1593 L HN 0.280 nan 8.230 nan 0.000 0.437 1594 I N -0.773 119.751 120.570 -0.077 0.000 2.163 1594 I HA -0.338 3.834 4.170 0.003 0.000 0.243 1594 I C 2.464 178.504 176.117 -0.129 0.000 1.085 1594 I CA 1.179 62.417 61.300 -0.103 0.000 1.347 1594 I CB -0.260 37.611 38.000 -0.214 0.000 1.044 1594 I HN 0.239 nan 8.210 nan 0.000 0.408 1595 L N 1.147 122.283 121.223 -0.146 0.000 2.027 1595 L HA -0.121 4.220 4.340 0.003 0.000 0.206 1595 L C 2.571 179.419 176.870 -0.036 0.000 1.074 1595 L CA 2.199 56.972 54.840 -0.112 0.000 0.745 1595 L CB -0.974 41.024 42.059 -0.102 0.000 0.898 1595 L HN 0.193 nan 8.230 nan 0.000 0.433 1596 A N -0.535 122.269 122.820 -0.027 0.000 1.902 1596 A HA -0.213 4.109 4.320 0.003 0.000 0.217 1596 A C 2.072 179.667 177.584 0.018 0.000 1.181 1596 A CA 1.870 53.903 52.037 -0.007 0.000 0.623 1596 A CB -0.737 18.256 19.000 -0.013 0.000 0.818 1596 A HN 0.594 nan 8.150 nan 0.000 0.443 1597 N N -0.260 118.458 118.700 0.030 0.000 2.142 1597 N HA -0.092 4.650 4.740 0.003 0.000 0.186 1597 N C 2.022 177.621 175.510 0.149 0.000 1.023 1597 N CA 1.450 54.533 53.050 0.054 0.000 0.852 1597 N CB -0.566 37.956 38.487 0.058 0.000 0.998 1597 N HN 0.432 nan 8.380 nan 0.000 0.424 1598 S N 0.246 116.060 115.700 0.190 0.000 2.368 1598 S HA -0.057 4.414 4.470 0.003 0.000 0.225 1598 S C 2.055 176.770 174.600 0.190 0.000 1.030 1598 S CA 0.797 59.158 58.200 0.269 0.000 0.999 1598 S CB -0.291 63.084 63.200 0.291 0.000 0.844 1598 S HN 0.065 nan 8.310 nan 0.000 0.459 1599 V N 1.778 121.755 119.914 0.105 0.000 2.332 1599 V HA -0.160 3.962 4.120 0.003 0.000 0.248 1599 V C 2.583 178.716 176.094 0.065 0.000 1.055 1599 V CA 2.212 64.551 62.300 0.066 0.000 1.038 1599 V CB -0.636 31.203 31.823 0.027 0.000 0.651 1599 V HN 0.403 nan 8.190 nan 0.000 0.450 1600 K N -0.392 120.051 120.400 0.072 0.000 2.001 1600 K HA -0.179 4.143 4.320 0.003 0.000 0.208 1600 K C 2.087 178.740 176.600 0.090 0.000 1.048 1600 K CA 1.867 58.188 56.287 0.057 0.000 0.932 1600 K CB -0.688 31.835 32.500 0.037 0.000 0.715 1600 K HN 0.478 nan 8.250 nan 0.000 0.437 1601 Y N 0.651 120.971 120.300 0.033 0.000 2.269 1601 Y HA 0.076 4.628 4.550 0.002 0.000 0.294 1601 Y C 1.426 177.385 175.900 0.098 0.000 1.120 1601 Y CA 1.533 59.670 58.100 0.062 0.000 1.159 1601 Y CB 0.118 38.661 38.460 0.138 0.000 1.024 1601 Y HN 0.180 nan 8.280 nan 0.000 0.532 1602 N N -0.110 118.712 118.700 0.203 0.000 2.356 1602 N HA 0.210 4.952 4.740 0.003 0.000 0.178 1602 N C 0.337 175.870 175.510 0.038 0.000 1.075 1602 N CA 1.107 54.237 53.050 0.133 0.000 0.889 1602 N CB 0.579 39.248 38.487 0.304 0.000 0.999 1602 N HN 0.366 nan 8.380 nan 0.000 0.464 1603 G N 1.347 110.172 108.800 0.041 0.000 2.697 1603 G HA2 -0.125 3.837 3.960 0.003 0.000 0.686 1603 G HA3 -0.125 3.837 3.960 0.003 0.000 0.686 1603 G C -2.256 172.664 174.900 0.032 0.000 1.179 1603 G CA -0.592 44.517 45.100 0.015 0.000 0.765 1603 G HN -0.094 nan 8.290 nan 0.000 0.649 1604 P HA 0.003 nan 4.420 nan 0.000 0.222 1604 P C 0.926 178.231 177.300 0.009 0.000 1.147 1604 P CA 1.420 64.527 63.100 0.012 0.000 0.790 1604 P CB 0.321 32.020 31.700 -0.001 0.000 0.780 1605 E N -0.999 119.204 120.200 0.004 0.000 2.498 1605 E HA 0.115 4.467 4.350 0.003 0.000 0.203 1605 E C 0.490 177.089 176.600 -0.002 0.000 1.013 1605 E CA -0.164 56.235 56.400 -0.001 0.000 0.927 1605 E CB -0.063 29.631 29.700 -0.010 0.000 1.012 1605 E HN -0.014 nan 8.360 nan 0.000 0.482 1606 S N 0.554 116.258 115.700 0.007 0.000 2.561 1606 S HA -0.136 4.335 4.470 0.003 0.000 0.294 1606 S C 1.272 175.883 174.600 0.019 0.000 1.294 1606 S CA -0.019 58.179 58.200 -0.003 0.000 1.055 1606 S CB 0.803 64.031 63.200 0.046 0.000 0.819 1606 S HN 0.169 nan 8.310 nan 0.000 0.503 1607 Q N 3.237 123.021 119.800 -0.027 0.000 2.170 1607 Q HA -0.088 4.254 4.340 0.003 0.000 0.203 1607 Q C 1.165 177.266 176.000 0.168 0.000 0.976 1607 Q CA 1.953 57.773 55.803 0.027 0.000 0.858 1607 Q CB -0.327 28.401 28.738 -0.017 0.000 0.907 1607 Q HN 0.892 nan 8.270 nan 0.000 0.433 1608 Y N -0.333 120.003 120.300 0.060 0.000 2.181 1608 Y HA -0.178 4.374 4.550 0.003 0.000 0.288 1608 Y C 2.421 178.471 175.900 0.251 0.000 1.146 1608 Y CA 1.645 59.836 58.100 0.152 0.000 1.164 1608 Y CB -0.996 37.524 38.460 0.099 0.000 0.982 1608 Y HN 0.134 nan 8.280 nan 0.000 0.515 1609 T N -0.081 114.657 114.554 0.307 0.000 2.821 1609 T HA -0.148 4.204 4.350 0.003 0.000 0.267 1609 T C 1.911 176.649 174.700 0.064 0.000 1.046 1609 T CA 1.411 63.602 62.100 0.152 0.000 1.139 1609 T CB -0.093 68.838 68.868 0.104 0.000 0.871 1609 T HN 0.298 nan 8.240 nan 0.000 0.454 1610 K N 0.584 121.029 120.400 0.075 0.000 2.097 1610 K HA -0.061 4.260 4.320 0.003 0.000 0.206 1610 K C 2.536 179.150 176.600 0.024 0.000 1.049 1610 K CA 1.426 57.733 56.287 0.034 0.000 0.933 1610 K CB -0.298 32.223 32.500 0.035 0.000 0.717 1610 K HN 0.257 nan 8.250 nan 0.000 0.442 1611 T N 1.189 115.790 114.554 0.078 0.000 2.708 1611 T HA -0.153 4.199 4.350 0.003 0.000 0.266 1611 T C 2.053 176.678 174.700 -0.125 0.000 1.037 1611 T CA 1.422 63.553 62.100 0.052 0.000 1.146 1611 T CB -0.276 68.712 68.868 0.200 0.000 0.865 1611 T HN 0.320 nan 8.240 nan 0.000 0.435 1612 A N 1.224 123.865 122.820 -0.298 0.000 1.972 1612 A HA -0.156 4.165 4.320 0.003 0.000 0.219 1612 A C 2.277 179.694 177.584 -0.279 0.000 1.169 1612 A CA 1.905 53.597 52.037 -0.576 0.000 0.635 1612 A CB -0.700 17.899 19.000 -0.668 0.000 0.810 1612 A HN 0.451 nan 8.150 nan 0.000 0.446 1613 Q N 0.252 119.958 119.800 -0.156 0.000 2.119 1613 Q HA -0.162 4.180 4.340 0.003 0.000 0.201 1613 Q C 1.779 177.724 176.000 -0.092 0.000 0.972 1613 Q CA 2.168 57.907 55.803 -0.107 0.000 0.847 1613 Q CB -0.329 28.368 28.738 -0.069 0.000 0.903 1613 Q HN 0.755 nan 8.270 nan 0.000 0.433 1614 E N -0.235 119.918 120.200 -0.078 0.000 2.072 1614 E HA -0.143 4.208 4.350 0.003 0.000 0.191 1614 E C 2.029 178.595 176.600 -0.057 0.000 0.985 1614 E CA 1.235 57.605 56.400 -0.051 0.000 0.801 1614 E CB -0.150 29.535 29.700 -0.025 0.000 0.750 1614 E HN 0.441 nan 8.360 nan 0.000 0.452 1615 I N 0.771 121.282 120.570 -0.099 0.000 2.226 1615 I HA -0.262 3.910 4.170 0.003 0.000 0.245 1615 I C 2.360 178.427 176.117 -0.083 0.000 1.100 1615 I CA 0.843 62.080 61.300 -0.104 0.000 1.374 1615 I CB -0.184 37.701 38.000 -0.191 0.000 1.057 1615 I HN -0.008 nan 8.210 nan 0.000 0.413 1616 V N 1.071 120.933 119.914 -0.087 0.000 2.307 1616 V HA -0.254 3.867 4.120 0.003 0.000 0.245 1616 V C 2.150 178.304 176.094 0.100 0.000 1.045 1616 V CA 1.884 64.185 62.300 0.003 0.000 1.024 1616 V CB -0.827 30.989 31.823 -0.012 0.000 0.651 1616 V HN 0.438 nan 8.190 nan 0.000 0.449 1617 N N 0.022 118.727 118.700 0.009 0.000 2.104 1617 N HA -0.126 4.615 4.740 0.003 0.000 0.190 1617 N C 1.773 177.314 175.510 0.050 0.000 1.024 1617 N CA 1.563 54.620 53.050 0.011 0.000 0.853 1617 N CB -0.359 38.104 38.487 -0.040 0.000 1.008 1617 N HN 0.471 nan 8.380 nan 0.000 0.424 1618 I N 0.030 120.611 120.570 0.019 0.000 2.439 1618 I HA -0.233 3.939 4.170 0.003 0.000 0.251 1618 I C 2.359 178.483 176.117 0.011 0.000 1.139 1618 I CA 0.622 61.926 61.300 0.007 0.000 1.438 1618 I CB -0.028 37.969 38.000 -0.006 0.000 1.085 1618 I HN 0.184 nan 8.210 nan 0.000 0.427 1619 C N 0.475 119.788 119.300 0.021 0.000 2.436 1619 C HA -0.262 4.200 4.460 0.003 0.000 0.277 1619 C C 2.665 177.645 174.990 -0.017 0.000 1.241 1619 C CA 1.117 60.131 59.018 -0.008 0.000 1.721 1619 C CB -1.181 26.510 27.740 -0.082 0.000 2.043 1619 C HN 0.551 nan 8.230 nan 0.000 0.472 1620 Y N 1.065 121.332 120.300 -0.055 0.000 2.128 1620 Y HA -0.207 4.345 4.550 0.003 0.000 0.284 1620 Y C 2.765 178.628 175.900 -0.063 0.000 1.154 1620 Y CA 2.352 60.423 58.100 -0.048 0.000 1.149 1620 Y CB -0.679 37.750 38.460 -0.052 0.000 0.976 1620 Y HN 0.464 nan 8.280 nan 0.000 0.505 1621 Q N -0.995 118.860 119.800 0.091 0.000 2.135 1621 Q HA -0.186 4.155 4.340 0.003 0.000 0.204 1621 Q C 2.057 177.996 176.000 -0.101 0.000 0.981 1621 Q CA 2.107 57.907 55.803 -0.005 0.000 0.856 1621 Q CB -0.304 28.422 28.738 -0.020 0.000 0.902 1621 Q HN 0.452 nan 8.270 nan 0.000 0.425 1622 T N 0.901 115.372 114.554 -0.139 0.000 2.809 1622 T HA -0.024 4.328 4.350 0.003 0.000 0.260 1622 T C 1.831 176.280 174.700 -0.418 0.000 1.039 1622 T CA 0.474 62.379 62.100 -0.326 0.000 1.141 1622 T CB 0.007 68.737 68.868 -0.230 0.000 0.869 1622 T HN 0.145 nan 8.240 nan 0.000 0.437 1623 I N 2.003 122.464 120.570 -0.183 0.000 2.194 1623 I HA -0.194 3.978 4.170 0.003 0.000 0.246 1623 I C 2.608 178.673 176.117 -0.087 0.000 1.093 1623 I CA 1.587 62.829 61.300 -0.096 0.000 1.355 1623 I CB -1.447 36.510 38.000 -0.072 0.000 1.046 1623 I HN 0.284 nan 8.210 nan 0.000 0.413 1624 T N 0.918 115.425 114.554 -0.078 0.000 2.684 1624 T HA -0.209 4.143 4.350 0.003 0.000 0.267 1624 T C 1.668 176.325 174.700 -0.071 0.000 1.036 1624 T CA 1.600 63.675 62.100 -0.041 0.000 1.148 1624 T CB -0.312 68.550 68.868 -0.011 0.000 0.863 1624 T HN 0.492 nan 8.240 nan 0.000 0.436 1625 E N 0.285 120.377 120.200 -0.180 0.000 2.160 1625 E HA -0.144 4.208 4.350 0.003 0.000 0.195 1625 E C 1.129 177.727 176.600 -0.003 0.000 0.991 1625 E CA 1.033 57.331 56.400 -0.169 0.000 0.810 1625 E CB -0.222 29.283 29.700 -0.325 0.000 0.742 1625 E HN 0.597 nan 8.360 nan 0.000 0.466 1626 Y N 0.981 121.295 120.300 0.023 0.000 2.493 1626 Y HA 0.106 4.658 4.550 0.003 0.000 0.275 1626 Y C 1.200 177.123 175.900 0.038 0.000 1.183 1626 Y CA -0.721 57.407 58.100 0.046 0.000 1.258 1626 Y CB -0.140 38.338 38.460 0.030 0.000 1.108 1626 Y HN -0.076 nan 8.280 nan 0.000 0.521 1627 D N 0.754 121.225 120.400 0.119 0.000 2.104 1627 D HA -0.239 4.403 4.640 0.003 0.000 0.194 1627 D C 2.070 178.400 176.300 0.051 0.000 0.994 1627 D CA 1.689 55.734 54.000 0.075 0.000 0.830 1627 D CB -0.024 40.798 40.800 0.037 0.000 0.959 1627 D HN 0.541 nan 8.370 nan 0.000 0.452 1628 E N -0.466 119.717 120.200 -0.028 0.000 2.106 1628 E HA -0.207 4.145 4.350 0.003 0.000 0.192 1628 E C 1.847 178.398 176.600 -0.082 0.000 0.984 1628 E CA 0.970 57.309 56.400 -0.101 0.000 0.806 1628 E CB 0.086 29.658 29.700 -0.213 0.000 0.750 1628 E HN 0.360 nan 8.360 nan 0.000 0.458 1629 H N 0.206 119.331 119.070 0.092 0.000 2.403 1629 H HA 0.008 4.566 4.556 0.003 0.000 0.298 1629 H C 2.302 177.696 175.328 0.111 0.000 1.059 1629 H CA 0.984 57.083 56.048 0.083 0.000 1.363 1629 H CB -0.074 29.725 29.762 0.061 0.000 1.410 1629 H HN 0.235 nan 8.280 nan 0.000 0.528 1630 L N 0.099 121.476 121.223 0.255 0.000 2.046 1630 L HA -0.160 4.182 4.340 0.003 0.000 0.208 1630 L C 2.510 179.511 176.870 0.219 0.000 1.077 1630 L CA 1.318 56.325 54.840 0.278 0.000 0.747 1630 L CB -0.549 41.663 42.059 0.255 0.000 0.896 1630 L HN 0.204 nan 8.230 nan 0.000 0.432 1631 T N -1.074 113.565 114.554 0.141 0.000 2.684 1631 T HA -0.308 4.043 4.350 0.003 0.000 0.267 1631 T C 1.848 176.594 174.700 0.076 0.000 1.036 1631 T CA 1.579 63.732 62.100 0.087 0.000 1.148 1631 T CB -0.167 68.736 68.868 0.057 0.000 0.863 1631 T HN 0.322 nan 8.240 nan 0.000 0.436 1632 Q N -0.245 119.613 119.800 0.098 0.000 2.045 1632 Q HA -0.144 4.198 4.340 0.003 0.000 0.206 1632 Q C 2.246 178.297 176.000 0.085 0.000 0.991 1632 Q CA 1.440 57.303 55.803 0.100 0.000 0.851 1632 Q CB -0.263 28.571 28.738 0.159 0.000 0.911 1632 Q HN 0.289 nan 8.270 nan 0.000 0.418 1633 L N 0.906 122.196 121.223 0.111 0.000 2.056 1633 L HA -0.136 4.206 4.340 0.003 0.000 0.207 1633 L C 1.834 178.672 176.870 -0.053 0.000 1.078 1633 L CA 1.784 56.670 54.840 0.075 0.000 0.749 1633 L CB -0.456 41.722 42.059 0.199 0.000 0.901 1633 L HN 0.233 nan 8.230 nan 0.000 0.433 1634 E N -0.965 119.179 120.200 -0.094 0.000 2.058 1634 E HA -0.300 4.052 4.350 0.003 0.000 0.194 1634 E C 2.283 178.826 176.600 -0.096 0.000 0.997 1634 E CA 1.781 58.061 56.400 -0.201 0.000 0.801 1634 E CB -0.137 29.495 29.700 -0.113 0.000 0.746 1634 E HN 0.282 nan 8.360 nan 0.000 0.450 1635 K N 1.034 121.416 120.400 -0.029 0.000 2.057 1635 K HA -0.179 4.143 4.320 0.003 0.000 0.207 1635 K C 1.481 178.080 176.600 -0.002 0.000 1.049 1635 K CA 1.921 58.202 56.287 -0.009 0.000 0.931 1635 K CB -0.611 31.898 32.500 0.014 0.000 0.714 1635 K HN 0.168 nan 8.250 nan 0.000 0.440 1636 D N 0.258 120.665 120.400 0.012 0.000 2.144 1636 D HA -0.015 4.627 4.640 0.003 0.000 0.199 1636 D C 1.949 178.258 176.300 0.015 0.000 0.984 1636 D CA 1.646 55.669 54.000 0.037 0.000 0.834 1636 D CB -0.241 40.589 40.800 0.049 0.000 0.955 1636 D HN 0.471 nan 8.370 nan 0.000 0.465 1637 I N 0.424 120.981 120.570 -0.023 0.000 2.163 1637 I HA -0.265 3.906 4.170 0.003 0.000 0.240 1637 I C 2.762 178.883 176.117 0.007 0.000 1.081 1637 I CA 0.667 61.984 61.300 0.030 0.000 1.353 1637 I CB -0.292 37.673 38.000 -0.058 0.000 1.054 1637 I HN 0.128 nan 8.210 nan 0.000 0.407 1638 C N 0.824 120.101 119.300 -0.039 0.000 2.401 1638 C HA -0.219 4.243 4.460 0.003 0.000 0.276 1638 C C 3.017 177.951 174.990 -0.092 0.000 1.233 1638 C CA 2.144 61.125 59.018 -0.063 0.000 1.753 1638 C CB -1.114 26.600 27.740 -0.044 0.000 2.029 1638 C HN 0.508 nan 8.230 nan 0.000 0.478 1639 T N 0.626 115.148 114.554 -0.053 0.000 2.812 1639 T HA 0.010 4.362 4.350 0.003 0.000 0.264 1639 T C 2.168 176.826 174.700 -0.071 0.000 1.042 1639 T CA 1.689 63.764 62.100 -0.042 0.000 1.140 1639 T CB -0.520 68.354 68.868 0.010 0.000 0.870 1639 T HN 0.719 nan 8.240 nan 0.000 0.445 1640 A N 1.574 124.362 122.820 -0.053 0.000 1.930 1640 A HA -0.056 4.266 4.320 0.003 0.000 0.217 1640 A C 2.192 179.477 177.584 -0.500 0.000 1.175 1640 A CA 1.846 53.844 52.037 -0.064 0.000 0.627 1640 A CB -0.519 18.543 19.000 0.103 0.000 0.815 1640 A HN 0.483 nan 8.150 nan 0.000 0.443 1641 K N -0.187 119.692 120.400 -0.870 0.000 2.044 1641 K HA -0.272 4.050 4.320 0.003 0.000 0.210 1641 K C 2.022 178.278 176.600 -0.573 0.000 1.049 1641 K CA 2.007 57.537 56.287 -1.261 0.000 0.927 1641 K CB -0.154 31.912 32.500 -0.723 0.000 0.713 1641 K HN 0.394 nan 8.250 nan 0.000 0.443 1642 E N 0.497 120.505 120.200 -0.320 0.000 2.077 1642 E HA -0.136 4.216 4.350 0.003 0.000 0.193 1642 E C 1.633 178.141 176.600 -0.154 0.000 0.989 1642 E CA 1.718 58.007 56.400 -0.185 0.000 0.800 1642 E CB -0.334 29.298 29.700 -0.115 0.000 0.746 1642 E HN 0.400 nan 8.360 nan 0.000 0.452 1643 A N 0.676 123.408 122.820 -0.146 0.000 1.930 1643 A HA 0.065 4.387 4.320 0.003 0.000 0.217 1643 A C 2.429 179.964 177.584 -0.081 0.000 1.175 1643 A CA 1.875 53.862 52.037 -0.083 0.000 0.627 1643 A CB -0.914 18.064 19.000 -0.037 0.000 0.815 1643 A HN 0.390 nan 8.150 nan 0.000 0.443 1644 A N -0.453 122.283 122.820 -0.140 0.000 1.898 1644 A HA -0.004 4.318 4.320 0.003 0.000 0.216 1644 A C 2.111 179.653 177.584 -0.070 0.000 1.181 1644 A CA 1.669 53.655 52.037 -0.084 0.000 0.620 1644 A CB -0.588 18.353 19.000 -0.098 0.000 0.819 1644 A HN 0.638 nan 8.150 nan 0.000 0.442 1645 L N 0.249 121.399 121.223 -0.121 0.000 2.046 1645 L HA -0.146 4.196 4.340 0.003 0.000 0.208 1645 L C 2.151 178.994 176.870 -0.045 0.000 1.077 1645 L CA 2.440 57.237 54.840 -0.072 0.000 0.747 1645 L CB -0.745 41.261 42.059 -0.088 0.000 0.896 1645 L HN 0.530 nan 8.230 nan 0.000 0.432 1646 E N -0.636 119.533 120.200 -0.051 0.000 2.085 1646 E HA -0.295 4.056 4.350 0.003 0.000 0.194 1646 E C 2.050 178.637 176.600 -0.021 0.000 0.994 1646 E CA 1.476 57.856 56.400 -0.033 0.000 0.801 1646 E CB -0.174 29.506 29.700 -0.035 0.000 0.743 1646 E HN 0.669 nan 8.360 nan 0.000 0.453 1647 E N 0.661 120.850 120.200 -0.018 0.000 2.072 1647 E HA -0.175 4.177 4.350 0.003 0.000 0.191 1647 E C 2.059 178.659 176.600 0.001 0.000 0.985 1647 E CA 0.929 57.325 56.400 -0.006 0.000 0.801 1647 E CB -0.053 29.649 29.700 0.003 0.000 0.750 1647 E HN 0.210 nan 8.360 nan 0.000 0.452 1648 A N 1.875 124.697 122.820 0.002 0.000 1.898 1648 A HA -0.229 4.093 4.320 0.003 0.000 0.216 1648 A C 2.021 179.608 177.584 0.004 0.000 1.181 1648 A CA 1.751 53.793 52.037 0.009 0.000 0.620 1648 A CB -0.650 18.359 19.000 0.016 0.000 0.819 1648 A HN 0.576 nan 8.150 nan 0.000 0.442 1649 E N -0.340 119.859 120.200 -0.003 0.000 2.435 1649 E HA 0.044 4.396 4.350 0.003 0.000 0.195 1649 E C 1.368 177.966 176.600 -0.003 0.000 1.029 1649 E CA 0.478 56.876 56.400 -0.003 0.000 0.865 1649 E CB -0.223 29.472 29.700 -0.007 0.000 0.833 1649 E HN 0.566 nan 8.360 nan 0.000 0.510 1650 L N 1.201 122.422 121.223 -0.004 0.000 2.592 1650 L HA 0.179 4.521 4.340 0.003 0.000 0.227 1650 L C 1.013 177.882 176.870 -0.002 0.000 1.127 1650 L CA -0.170 54.668 54.840 -0.004 0.000 0.884 1650 L CB -0.013 42.042 42.059 -0.007 0.000 1.065 1650 L HN 0.108 nan 8.230 nan 0.000 0.457 1651 E N 0.000 120.201 120.200 0.001 0.000 2.725 1651 E HA 0.000 4.352 4.350 0.003 0.000 0.291 1651 E CA 0.000 56.401 56.400 0.003 0.000 0.976 1651 E CB 0.000 29.703 29.700 0.005 0.000 0.812 1651 E HN 0.000 nan 8.360 nan 0.000 0.440