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 1zml_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGTASVRG EWPWQVTLHT TRHLcGGSII GNQXXWILTA AHcVESPKIL DATA SEQUENCE RVYSGILNQA EIAEDSFFGV QEIIIHDQYK MAESGYDIAL LKLETTVNYA DATA SEQUENCE DSQRXPISLP SKGDRNIYTD cWVTGWGYRK LRDKXIQNTL QKAKIPLVTN DATA SEQUENCE EEcQKRYGHK ITHKMIcAYR EGKDAcKGDS GGSXXcVWHX XXXLVGITSW DATA SEQUENCE GEGcAQRERP GVYTNVVEYV DWILEKTQA 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.151 176.117 0.056 0.000 1.063 16 I CA 0.000 61.328 61.300 0.047 0.000 1.566 16 I CB 0.000 38.003 38.000 0.004 0.000 1.214 17 V N 3.746 123.695 119.914 0.060 0.000 2.539 17 V HA 0.656 4.776 4.120 0.000 0.000 0.292 17 V C 1.225 177.343 176.094 0.040 0.000 1.045 17 V CA 0.503 62.834 62.300 0.053 0.000 0.945 17 V CB 1.385 33.242 31.823 0.056 0.000 0.993 17 V HN 1.138 nan 8.190 nan 0.000 0.464 18 G N 3.231 112.047 108.800 0.026 0.000 2.225 18 G HA2 -0.154 3.806 3.960 0.000 0.000 0.267 18 G HA3 -0.154 3.806 3.960 0.000 0.000 0.267 18 G C 0.467 175.381 174.900 0.024 0.000 1.024 18 G CA 0.368 45.475 45.100 0.012 0.000 0.784 18 G HN 1.332 nan 8.290 nan 0.000 0.507 19 G N -1.458 107.366 108.800 0.040 0.000 2.828 19 G HA2 0.963 4.923 3.960 0.000 0.000 0.244 19 G HA3 0.963 4.923 3.960 0.000 0.000 0.244 19 G C 0.122 175.063 174.900 0.068 0.000 1.365 19 G CA 0.668 45.808 45.100 0.067 0.000 1.041 19 G HN 1.425 nan 8.290 nan 0.000 0.560 20 T N -3.903 110.708 114.554 0.095 0.000 2.812 20 T HA 0.684 5.034 4.350 0.000 0.000 0.294 20 T C -0.143 174.596 174.700 0.065 0.000 1.159 20 T CA -0.050 62.097 62.100 0.079 0.000 1.008 20 T CB 1.301 70.230 68.868 0.101 0.000 1.289 20 T HN 1.355 nan 8.240 nan 0.000 0.514 21 A N 1.536 124.383 122.820 0.045 0.000 2.488 21 A HA 0.576 4.897 4.320 0.000 0.000 0.249 21 A C 0.643 178.249 177.584 0.036 0.000 1.083 21 A CA -0.405 51.647 52.037 0.025 0.000 0.768 21 A CB -0.559 18.453 19.000 0.020 0.000 1.017 21 A HN 0.826 nan 8.150 nan 0.000 0.496 22 S N 0.575 116.293 115.700 0.030 0.000 2.632 22 S HA 0.416 4.886 4.470 0.000 0.000 0.267 22 S C 0.281 174.861 174.600 -0.034 0.000 1.276 22 S CA -0.657 57.575 58.200 0.053 0.000 0.998 22 S CB 1.183 64.493 63.200 0.183 0.000 0.953 22 S HN 0.572 nan 8.310 nan 0.000 0.547 23 V N 2.189 122.029 119.914 -0.123 0.000 2.607 23 V HA 0.294 4.414 4.120 0.000 0.000 0.289 23 V C 0.818 176.817 176.094 -0.157 0.000 1.053 23 V CA -0.637 61.581 62.300 -0.138 0.000 0.996 23 V CB 0.881 32.593 31.823 -0.185 0.000 0.995 23 V HN 0.755 nan 8.190 nan 0.000 0.476 24 R N 2.684 123.124 120.500 -0.100 0.000 2.583 24 R HA 0.235 4.575 4.340 0.000 0.000 0.274 24 R C 1.271 177.485 176.300 -0.142 0.000 0.998 24 R CA 1.180 57.230 56.100 -0.083 0.000 1.081 24 R CB -0.140 30.135 30.300 -0.042 0.000 0.940 24 R HN 1.169 nan 8.270 nan 0.000 0.413 25 G N 2.951 111.663 108.800 -0.147 0.000 2.189 25 G HA2 -0.387 3.573 3.960 0.000 0.000 0.267 25 G HA3 -0.387 3.573 3.960 0.000 0.000 0.267 25 G C 0.606 175.283 174.900 -0.371 0.000 0.975 25 G CA 0.727 45.707 45.100 -0.199 0.000 0.644 25 G HN 0.825 nan 8.290 nan 0.000 0.537 26 E N -0.958 118.933 120.200 -0.515 0.000 2.274 26 E HA 0.017 4.367 4.350 0.000 0.000 0.194 26 E C 0.690 176.433 176.600 -1.429 0.000 0.996 26 E CA 0.630 56.469 56.400 -0.936 0.000 0.840 26 E CB -0.034 29.041 29.700 -1.041 0.000 0.772 26 E HN 0.724 nan 8.360 nan 0.000 0.491 27 W N 0.662 121.511 121.300 -0.752 0.000 1.890 27 W HA 0.322 4.982 4.660 0.000 0.000 0.293 27 W C -1.961 173.875 176.519 -1.138 0.000 0.895 27 W CA -1.615 54.959 57.345 -1.286 0.000 1.968 27 W CB 1.185 30.065 29.460 -0.967 0.000 2.198 27 W HN -0.004 nan 8.180 nan 0.000 0.401 28 P HA -0.220 nan 4.420 nan 0.000 0.222 28 P C 0.838 178.063 177.300 -0.124 0.000 1.142 28 P CA 1.791 64.700 63.100 -0.318 0.000 0.788 28 P CB 0.049 31.645 31.700 -0.174 0.000 0.767 29 W N -0.170 121.151 121.300 0.035 0.000 3.003 29 W HA 0.340 5.000 4.660 0.000 0.000 0.257 29 W C 0.766 177.341 176.519 0.093 0.000 1.308 29 W CA -0.502 56.870 57.345 0.045 0.000 1.529 29 W CB -1.382 28.089 29.460 0.017 0.000 1.115 29 W HN -0.127 nan 8.180 nan 0.000 0.659 30 Q N 2.905 122.672 119.800 -0.056 0.000 2.296 30 Q HA 0.351 4.691 4.340 0.000 0.000 0.262 30 Q C -0.231 175.918 176.000 0.248 0.000 0.981 30 Q CA -0.295 55.567 55.803 0.098 0.000 0.905 30 Q CB 1.149 29.844 28.738 -0.072 0.000 1.186 30 Q HN 0.226 nan 8.270 nan 0.000 0.399 31 V N 0.685 120.795 119.914 0.326 0.000 3.046 31 V HA 0.800 4.920 4.120 0.000 0.000 0.316 31 V C -0.454 175.900 176.094 0.434 0.000 1.104 31 V CA -0.694 61.814 62.300 0.346 0.000 1.006 31 V CB 1.937 33.905 31.823 0.241 0.000 1.058 31 V HN 0.764 nan 8.190 nan 0.000 0.440 32 T N 2.876 117.593 114.554 0.273 0.000 2.770 32 T HA 0.611 4.961 4.350 0.000 0.000 0.283 32 T C -0.986 173.841 174.700 0.212 0.000 0.988 32 T CA -0.379 61.826 62.100 0.174 0.000 0.957 32 T CB 0.786 69.428 68.868 -0.376 0.000 0.930 32 T HN 1.015 nan 8.240 nan 0.000 0.443 33 L N 6.738 128.067 121.223 0.177 0.000 2.264 33 L HA 0.536 4.876 4.340 0.000 0.000 0.289 33 L C -0.379 176.589 176.870 0.165 0.000 1.044 33 L CA -0.075 54.842 54.840 0.128 0.000 0.807 33 L CB 0.503 42.588 42.059 0.043 0.000 1.192 33 L HN 0.768 nan 8.230 nan 0.000 0.425 34 H N 2.260 121.333 119.070 0.005 0.000 2.595 34 H HA 0.471 5.027 4.556 0.000 0.000 0.346 34 H C -0.763 174.535 175.328 -0.050 0.000 1.181 34 H CA -0.913 55.118 56.048 -0.027 0.000 1.242 34 H CB 2.127 31.925 29.762 0.059 0.000 1.652 34 H HN 0.596 nan 8.280 nan 0.000 0.548 35 T N 0.473 115.046 114.554 0.032 0.000 2.887 35 T HA 0.176 4.526 4.350 0.000 0.000 0.288 35 T C -0.322 174.370 174.700 -0.014 0.000 1.021 35 T CA -0.857 61.238 62.100 -0.008 0.000 1.000 35 T CB 0.852 69.701 68.868 -0.033 0.000 1.034 35 T HN 0.700 nan 8.240 nan 0.000 0.467 36 T N 3.323 117.862 114.554 -0.025 0.000 3.151 36 T HA 0.533 4.883 4.350 0.000 0.000 0.332 36 T C 0.130 174.816 174.700 -0.024 0.000 1.245 36 T CA -0.731 61.351 62.100 -0.030 0.000 1.019 36 T CB -0.766 68.073 68.868 -0.049 0.000 1.109 36 T HN 1.123 nan 8.240 nan 0.000 0.621 37 R N -0.411 119.978 120.500 -0.185 0.000 3.379 37 R HA -0.199 4.141 4.340 0.000 0.000 0.456 37 R C -1.101 174.843 176.300 -0.593 0.000 0.806 37 R CA -0.494 55.413 56.100 -0.322 0.000 1.389 37 R CB -1.541 28.671 30.300 -0.147 0.000 2.121 37 R HN 0.772 nan 8.270 nan 0.000 0.499 38 H N 1.345 119.961 119.070 -0.758 0.000 2.886 38 H HA 0.296 4.852 4.556 0.000 0.000 0.329 38 H C 0.689 175.900 175.328 -0.195 0.000 1.044 38 H CA 0.575 56.274 56.048 -0.581 0.000 1.456 38 H CB 1.023 30.588 29.762 -0.328 0.000 1.464 38 H HN 0.491 nan 8.280 nan 0.000 0.573 39 L N 3.833 124.669 121.223 -0.645 0.000 2.519 39 L HA 0.355 4.695 4.340 0.000 0.000 0.194 39 L C -0.280 176.307 176.870 -0.471 0.000 1.072 39 L CA 0.822 55.428 54.840 -0.389 0.000 0.845 39 L CB 0.416 42.354 42.059 -0.202 0.000 1.138 39 L HN 0.701 nan 8.230 nan 0.000 0.487 40 c N -1.565 116.688 118.600 -0.579 0.000 3.332 40 c HA 0.774 5.344 4.570 0.000 0.000 0.329 40 c C 0.412 174.512 174.090 0.017 0.000 1.434 40 c CA -0.674 55.528 56.329 -0.213 0.000 1.314 40 c CB 0.967 43.413 42.510 -0.107 0.000 1.664 40 c HN 0.533 nan 8.230 nan 0.000 0.457 41 G N -0.505 108.428 108.800 0.222 0.000 2.531 41 G HA2 0.788 4.748 3.960 0.000 0.000 0.313 41 G HA3 0.788 4.748 3.960 0.000 0.000 0.313 41 G C -0.365 174.660 174.900 0.207 0.000 1.238 41 G CA 0.198 45.500 45.100 0.336 0.000 0.994 41 G HN 1.447 nan 8.290 nan 0.000 0.493 42 G N -1.748 107.190 108.800 0.230 0.000 2.506 42 G HA2 0.530 4.490 3.960 0.000 0.000 0.292 42 G HA3 0.530 4.490 3.960 0.000 0.000 0.292 42 G C -1.379 173.654 174.900 0.221 0.000 1.425 42 G CA -0.317 44.894 45.100 0.184 0.000 0.788 42 G HN 0.896 nan 8.290 nan 0.000 0.490 43 S N -0.448 115.377 115.700 0.209 0.000 2.557 43 S HA 0.526 4.996 4.470 0.000 0.000 0.291 43 S C -0.191 174.540 174.600 0.217 0.000 1.116 43 S CA -0.477 57.877 58.200 0.257 0.000 0.992 43 S CB 1.446 64.786 63.200 0.234 0.000 1.028 43 S HN 0.566 nan 8.310 nan 0.000 0.484 44 I N 3.908 124.625 120.570 0.244 0.000 2.436 44 I HA 0.165 4.335 4.170 0.000 0.000 0.289 44 I C 1.014 177.234 176.117 0.172 0.000 1.083 44 I CA 0.183 61.602 61.300 0.198 0.000 1.372 44 I CB 0.291 38.411 38.000 0.200 0.000 1.408 44 I HN 0.731 nan 8.210 nan 0.000 0.516 45 I N 2.365 123.040 120.570 0.175 0.000 4.288 45 I HA 0.555 4.725 4.170 0.000 0.000 0.331 45 I C 0.674 176.895 176.117 0.173 0.000 1.322 45 I CA -0.177 61.201 61.300 0.130 0.000 1.149 45 I CB 0.638 38.702 38.000 0.107 0.000 1.112 45 I HN 0.515 nan 8.210 nan 0.000 0.403 46 G N 0.453 109.418 108.800 0.275 0.000 2.677 46 G HA2 0.237 4.197 3.960 0.000 0.000 0.291 46 G HA3 0.237 4.197 3.960 0.000 0.000 0.291 46 G C -0.557 174.544 174.900 0.334 0.000 1.435 46 G CA -0.544 44.766 45.100 0.350 0.000 0.826 46 G HN 0.024 nan 8.290 nan 0.000 0.491 47 N N -0.716 118.135 118.700 0.252 0.000 2.258 47 N HA -0.141 4.599 4.740 0.000 0.000 0.187 47 N C 1.075 176.502 175.510 -0.138 0.000 1.012 47 N CA 1.609 54.638 53.050 -0.035 0.000 0.870 47 N CB 0.109 38.508 38.487 -0.147 0.000 0.977 47 N HN 0.723 nan 8.380 nan 0.000 0.434 52 I N 4.096 124.820 120.570 0.258 0.000 2.378 52 I HA 0.377 4.547 4.170 0.000 0.000 0.291 52 I C -0.580 175.665 176.117 0.214 0.000 0.992 52 I CA -1.086 60.327 61.300 0.187 0.000 1.154 52 I CB 1.344 39.414 38.000 0.116 0.000 1.315 52 I HN 0.323 nan 8.210 nan 0.000 0.448 53 L N 6.417 127.752 121.223 0.186 0.000 2.282 53 L HA 0.630 4.971 4.340 0.000 0.000 0.288 53 L C 0.113 177.059 176.870 0.127 0.000 1.033 53 L CA 0.704 55.643 54.840 0.166 0.000 0.807 53 L CB 1.377 43.525 42.059 0.148 0.000 1.209 53 L HN 0.802 nan 8.230 nan 0.000 0.423 54 T N 3.052 117.661 114.554 0.093 0.000 2.618 54 T HA 0.839 5.189 4.350 0.000 0.000 0.293 54 T C -1.329 173.353 174.700 -0.029 0.000 1.093 54 T CA -0.037 62.089 62.100 0.043 0.000 1.061 54 T CB 1.139 70.027 68.868 0.034 0.000 1.498 54 T HN 0.771 nan 8.240 nan 0.000 0.494 55 A N 0.390 123.150 122.820 -0.100 0.000 2.301 55 A HA 0.757 5.077 4.320 0.000 0.000 0.312 55 A C 1.345 178.735 177.584 -0.322 0.000 1.182 55 A CA 0.183 52.103 52.037 -0.195 0.000 0.826 55 A CB 0.587 19.464 19.000 -0.205 0.000 1.134 55 A HN 1.143 nan 8.150 nan 0.000 0.501 56 A N 1.258 123.838 122.820 -0.400 0.000 1.902 56 A HA -0.152 4.168 4.320 0.000 0.000 0.217 56 A C 1.741 178.982 177.584 -0.572 0.000 1.181 56 A CA 1.742 53.427 52.037 -0.587 0.000 0.623 56 A CB -0.987 17.360 19.000 -1.088 0.000 0.818 56 A HN 1.101 nan 8.150 nan 0.000 0.443 57 H N -2.237 116.586 119.070 -0.412 0.000 2.563 57 H HA 0.019 4.575 4.556 0.000 0.000 0.272 57 H C 0.212 175.516 175.328 -0.038 0.000 1.005 57 H CA 0.865 56.868 56.048 -0.076 0.000 1.171 57 H CB -0.726 29.085 29.762 0.083 0.000 1.351 57 H HN 0.307 nan 8.280 nan 0.000 0.602 58 c N 3.000 121.238 118.600 -0.602 0.000 3.247 58 c HA 0.331 4.901 4.570 0.000 0.000 0.573 58 c C -0.131 173.865 174.090 -0.156 0.000 1.106 58 c CA -0.075 56.022 56.329 -0.388 0.000 1.209 58 c CB -2.347 39.941 42.510 -0.371 0.000 1.460 58 c HN 0.527 nan 8.230 nan 0.000 0.634 59 V N 2.095 122.020 119.914 0.017 0.000 2.803 59 V HA -0.063 4.057 4.120 0.000 0.000 0.411 59 V C 0.143 176.248 176.094 0.018 0.000 0.690 59 V CA -0.196 62.111 62.300 0.012 0.000 1.938 59 V CB -0.778 31.048 31.823 0.004 0.000 2.448 59 V HN 0.683 nan 8.190 nan 0.000 0.481 60 E N 1.653 121.862 120.200 0.016 0.000 2.498 60 E HA 0.382 4.732 4.350 0.000 0.000 0.203 60 E C 0.488 177.098 176.600 0.017 0.000 1.013 60 E CA 0.694 57.105 56.400 0.019 0.000 0.927 60 E CB 1.486 31.196 29.700 0.017 0.000 1.012 60 E HN 0.602 nan 8.360 nan 0.000 0.482 61 S N 0.300 116.008 115.700 0.014 0.000 2.535 61 S HA 0.272 4.742 4.470 0.000 0.000 0.272 61 S C -2.523 172.083 174.600 0.011 0.000 1.149 61 S CA -1.243 56.965 58.200 0.013 0.000 0.888 61 S CB 1.444 64.651 63.200 0.010 0.000 1.110 61 S HN -0.258 nan 8.310 nan 0.000 0.463 62 P HA 0.126 nan 4.420 nan 0.000 0.229 62 P C 0.725 178.031 177.300 0.011 0.000 1.160 62 P CA 0.571 63.678 63.100 0.012 0.000 0.777 62 P CB 0.106 31.814 31.700 0.013 0.000 0.814 63 K N 0.239 120.645 120.400 0.010 0.000 2.211 63 K HA -0.096 4.224 4.320 0.000 0.000 0.204 63 K C 1.694 178.294 176.600 -0.000 0.000 1.047 63 K CA 1.183 57.476 56.287 0.011 0.000 0.935 63 K CB -0.533 31.973 32.500 0.010 0.000 0.728 63 K HN 0.346 nan 8.250 nan 0.000 0.452 64 I N -1.655 118.911 120.570 -0.007 0.000 3.812 64 I HA 0.133 4.303 4.170 0.000 0.000 0.320 64 I C -0.051 176.048 176.117 -0.030 0.000 1.276 64 I CA -0.206 61.082 61.300 -0.020 0.000 1.164 64 I CB 0.014 38.005 38.000 -0.014 0.000 1.009 64 I HN -0.121 nan 8.210 nan 0.000 0.431 65 L N 2.139 123.349 121.223 -0.022 0.000 2.343 65 L HA 0.589 4.929 4.340 0.000 0.000 0.275 65 L C -0.086 176.752 176.870 -0.054 0.000 1.056 65 L CA -0.494 54.334 54.840 -0.020 0.000 0.804 65 L CB 1.412 43.472 42.059 0.002 0.000 1.203 65 L HN 0.191 nan 8.230 nan 0.000 0.440 66 R N 1.837 122.295 120.500 -0.070 0.000 2.515 66 R HA 0.517 4.857 4.340 0.000 0.000 0.291 66 R C -1.550 174.684 176.300 -0.111 0.000 1.046 66 R CA -0.652 55.327 56.100 -0.201 0.000 0.914 66 R CB 2.620 32.591 30.300 -0.548 0.000 1.191 66 R HN 0.283 nan 8.270 nan 0.000 0.435 67 V N 4.289 124.168 119.914 -0.058 0.000 2.394 67 V HA 0.382 4.502 4.120 0.000 0.000 0.282 67 V C -0.962 175.117 176.094 -0.024 0.000 1.031 67 V CA -0.565 61.760 62.300 0.042 0.000 0.881 67 V CB 1.025 32.925 31.823 0.128 0.000 0.982 67 V HN 0.575 nan 8.190 nan 0.000 0.451 68 Y N 2.817 123.172 120.300 0.092 0.000 2.335 68 Y HA 0.588 5.138 4.550 0.000 0.000 0.338 68 Y C 0.660 176.651 175.900 0.152 0.000 0.977 68 Y CA -0.438 57.714 58.100 0.087 0.000 1.114 68 Y CB 2.119 40.500 38.460 -0.131 0.000 1.182 68 Y HN 0.697 nan 8.280 nan 0.000 0.463 69 S N 0.363 116.278 115.700 0.359 0.000 2.648 69 S HA 0.697 5.167 4.470 0.000 0.000 0.305 69 S C 0.683 175.431 174.600 0.247 0.000 1.094 69 S CA -0.448 57.931 58.200 0.298 0.000 0.983 69 S CB 1.569 64.955 63.200 0.310 0.000 1.101 69 S HN 1.424 nan 8.310 nan 0.000 0.514 70 G N 0.406 109.324 108.800 0.197 0.000 2.249 70 G HA2 -0.176 3.784 3.960 0.000 0.000 0.273 70 G HA3 -0.176 3.784 3.960 0.000 0.000 0.273 70 G C -0.155 174.835 174.900 0.150 0.000 1.036 70 G CA 0.268 45.455 45.100 0.146 0.000 0.824 70 G HN 0.673 nan 8.290 nan 0.000 0.504 71 I N -0.373 120.322 120.570 0.208 0.000 2.392 71 I HA 0.463 4.633 4.170 0.000 0.000 0.295 71 I C 1.050 177.372 176.117 0.342 0.000 0.985 71 I CA -0.740 60.691 61.300 0.219 0.000 1.221 71 I CB 1.447 39.535 38.000 0.148 0.000 1.366 71 I HN 0.098 nan 8.210 nan 0.000 0.467 72 L N 6.442 127.825 121.223 0.266 0.000 2.519 72 L HA 0.362 4.702 4.340 0.000 0.000 0.194 72 L C 0.250 177.351 176.870 0.385 0.000 1.072 72 L CA 1.042 56.043 54.840 0.268 0.000 0.845 72 L CB 0.107 42.238 42.059 0.120 0.000 1.138 72 L HN 0.584 nan 8.230 nan 0.000 0.487 73 N N -0.191 118.654 118.700 0.241 0.000 2.400 73 N HA 0.206 4.947 4.740 0.000 0.000 0.288 73 N C 0.137 175.693 175.510 0.077 0.000 1.024 73 N CA -0.552 52.618 53.050 0.201 0.000 0.894 73 N CB 1.276 39.825 38.487 0.104 0.000 1.173 73 N HN 0.096 nan 8.380 nan 0.000 0.487 74 Q N 1.178 120.980 119.800 0.004 0.000 2.234 74 Q HA -0.152 4.188 4.340 0.000 0.000 0.206 74 Q C 1.619 177.557 176.000 -0.102 0.000 0.980 74 Q CA 0.933 56.639 55.803 -0.163 0.000 0.869 74 Q CB -0.276 28.345 28.738 -0.194 0.000 0.912 74 Q HN 0.788 nan 8.270 nan 0.000 0.436 75 A N 1.021 123.817 122.820 -0.040 0.000 2.125 75 A HA -0.181 4.139 4.320 0.000 0.000 0.219 75 A C 1.780 179.339 177.584 -0.042 0.000 1.156 75 A CA 1.106 53.123 52.037 -0.033 0.000 0.671 75 A CB -0.282 18.714 19.000 -0.007 0.000 0.794 75 A HN 0.407 nan 8.150 nan 0.000 0.459 76 E N -0.437 119.737 120.200 -0.044 0.000 2.347 76 E HA 0.018 4.368 4.350 0.000 0.000 0.196 76 E C -0.148 176.404 176.600 -0.080 0.000 1.008 76 E CA 0.178 56.555 56.400 -0.038 0.000 0.852 76 E CB -0.093 29.599 29.700 -0.012 0.000 0.783 76 E HN 0.642 nan 8.360 nan 0.000 0.505 77 I N 1.680 122.153 120.570 -0.161 0.000 2.322 77 I HA 0.241 4.411 4.170 0.000 0.000 0.292 77 I C 0.090 176.118 176.117 -0.148 0.000 1.060 77 I CA -0.484 60.655 61.300 -0.268 0.000 1.309 77 I CB 0.862 38.512 38.000 -0.584 0.000 1.415 77 I HN -0.023 nan 8.210 nan 0.000 0.492 78 A N 5.352 128.130 122.820 -0.070 0.000 2.483 78 A HA 0.488 4.808 4.320 0.000 0.000 0.286 78 A C 0.780 178.380 177.584 0.027 0.000 1.207 78 A CA -0.601 51.424 52.037 -0.021 0.000 0.764 78 A CB 0.921 19.918 19.000 -0.006 0.000 1.341 78 A HN 0.703 nan 8.150 nan 0.000 0.428 79 E N 0.348 120.567 120.200 0.032 0.000 2.209 79 E HA -0.167 4.183 4.350 0.000 0.000 0.196 79 E C -0.495 176.159 176.600 0.089 0.000 0.993 79 E CA 1.239 57.674 56.400 0.058 0.000 0.819 79 E CB -0.263 29.459 29.700 0.037 0.000 0.745 79 E HN 0.670 nan 8.360 nan 0.000 0.477 80 D N 1.503 121.943 120.400 0.067 0.000 2.500 80 D HA 0.069 4.709 4.640 0.000 0.000 0.219 80 D C -0.588 175.758 176.300 0.078 0.000 1.137 80 D CA -0.460 53.578 54.000 0.063 0.000 0.946 80 D CB 0.515 41.334 40.800 0.032 0.000 1.022 80 D HN -0.094 nan 8.370 nan 0.000 0.518 81 S N 0.867 116.612 115.700 0.074 0.000 2.566 81 S HA 0.869 5.339 4.470 0.000 0.000 0.298 81 S C -0.482 174.034 174.600 -0.140 0.000 1.083 81 S CA -0.960 57.161 58.200 -0.132 0.000 0.978 81 S CB 1.327 64.384 63.200 -0.239 0.000 1.073 81 S HN 0.472 nan 8.310 nan 0.000 0.491 82 F N -1.526 118.143 119.950 -0.468 0.000 2.711 82 F HA 0.833 5.360 4.527 0.000 0.000 0.313 82 F C -2.059 173.312 175.800 -0.714 0.000 1.141 82 F CA -1.990 55.563 58.000 -0.745 0.000 0.941 82 F CB 0.592 38.914 39.000 -1.130 0.000 1.349 82 F HN 0.459 nan 8.300 nan 0.000 0.464 83 F N 1.374 121.252 119.950 -0.120 0.000 2.420 83 F HA 0.694 5.221 4.527 0.000 0.000 0.342 83 F C 0.885 176.731 175.800 0.077 0.000 1.113 83 F CA -0.730 57.209 58.000 -0.102 0.000 1.059 83 F CB 1.668 40.615 39.000 -0.088 0.000 1.128 83 F HN 0.836 nan 8.300 nan 0.000 0.475 84 G N 1.525 110.433 108.800 0.180 0.000 2.537 84 G HA2 0.489 4.449 3.960 0.000 0.000 0.273 84 G HA3 0.489 4.449 3.960 0.000 0.000 0.273 84 G C -1.169 173.789 174.900 0.096 0.000 1.189 84 G CA -0.522 44.690 45.100 0.187 0.000 0.881 84 G HN 0.458 nan 8.290 nan 0.000 0.535 85 V N 1.052 121.001 119.914 0.058 0.000 2.370 85 V HA 0.202 4.322 4.120 0.000 0.000 0.283 85 V C 1.074 177.163 176.094 -0.008 0.000 1.023 85 V CA -0.293 62.014 62.300 0.012 0.000 0.857 85 V CB 1.300 33.132 31.823 0.016 0.000 0.985 85 V HN 0.994 nan 8.190 nan 0.000 0.443 86 Q N 3.607 123.380 119.800 -0.046 0.000 2.212 86 Q HA 0.123 4.463 4.340 0.000 0.000 0.199 86 Q C 0.587 176.570 176.000 -0.030 0.000 0.950 86 Q CA 0.975 56.750 55.803 -0.047 0.000 0.863 86 Q CB 0.629 29.315 28.738 -0.086 0.000 0.944 86 Q HN 0.829 nan 8.270 nan 0.000 0.465 87 E N -0.397 119.785 120.200 -0.029 0.000 2.375 87 E HA 0.337 4.687 4.350 0.000 0.000 0.280 87 E C -1.667 174.960 176.600 0.044 0.000 0.972 87 E CA -0.477 55.931 56.400 0.012 0.000 0.782 87 E CB 1.460 31.175 29.700 0.025 0.000 1.229 87 E HN 0.174 nan 8.360 nan 0.000 0.439 88 I N 4.646 125.254 120.570 0.062 0.000 2.362 88 I HA 0.385 4.555 4.170 0.000 0.000 0.289 88 I C -0.421 175.763 176.117 0.112 0.000 0.994 88 I CA -0.675 60.674 61.300 0.081 0.000 1.158 88 I CB 1.307 39.340 38.000 0.055 0.000 1.315 88 I HN 0.410 nan 8.210 nan 0.000 0.451 89 I N 7.157 127.823 120.570 0.161 0.000 2.359 89 I HA 0.361 4.531 4.170 0.000 0.000 0.284 89 I C -0.344 175.933 176.117 0.268 0.000 1.018 89 I CA -0.498 60.917 61.300 0.192 0.000 1.173 89 I CB 1.052 39.153 38.000 0.168 0.000 1.326 89 I HN 0.317 nan 8.210 nan 0.000 0.462 90 I N 4.969 125.674 120.570 0.224 0.000 2.392 90 I HA 0.213 4.383 4.170 0.000 0.000 0.295 90 I C 0.603 176.897 176.117 0.295 0.000 0.985 90 I CA -0.544 60.872 61.300 0.194 0.000 1.221 90 I CB 1.125 39.193 38.000 0.114 0.000 1.366 90 I HN 0.509 nan 8.210 nan 0.000 0.467 91 H N 6.108 125.234 119.070 0.093 0.000 3.070 91 H HA -0.070 4.486 4.556 0.000 0.000 0.313 91 H C 0.701 176.085 175.328 0.093 0.000 0.997 91 H CA 0.308 56.358 56.048 0.003 0.000 1.438 91 H CB 0.838 30.360 29.762 -0.400 0.000 1.455 91 H HN 0.573 nan 8.280 nan 0.000 0.575 92 D N 2.753 123.285 120.400 0.221 0.000 2.351 92 D HA -0.177 4.463 4.640 0.000 0.000 0.216 92 D C 1.005 177.387 176.300 0.136 0.000 0.968 92 D CA 1.059 55.161 54.000 0.170 0.000 0.899 92 D CB -0.059 40.804 40.800 0.104 0.000 0.907 92 D HN 0.604 nan 8.370 nan 0.000 0.514 93 Q N -1.358 118.562 119.800 0.200 0.000 2.319 93 Q HA 0.030 4.370 4.340 0.000 0.000 0.202 93 Q C -0.277 175.577 176.000 -0.243 0.000 0.896 93 Q CA -0.429 55.223 55.803 -0.251 0.000 0.942 93 Q CB 0.227 28.400 28.738 -0.942 0.000 1.083 93 Q HN 0.421 nan 8.270 nan 0.000 0.510 94 Y N 1.155 121.393 120.300 -0.103 0.000 2.497 94 Y HA -0.052 4.498 4.550 0.000 0.000 0.334 94 Y C 0.710 176.601 175.900 -0.016 0.000 1.199 94 Y CA 0.852 58.939 58.100 -0.022 0.000 1.425 94 Y CB 0.565 39.036 38.460 0.019 0.000 1.291 94 Y HN -0.220 nan 8.280 nan 0.000 0.562 95 K N 4.608 124.387 120.400 -1.035 0.000 2.585 95 K HA 0.274 4.594 4.320 0.000 0.000 0.198 95 K C -1.020 174.909 176.600 -1.119 0.000 1.403 95 K CA 0.411 56.200 56.287 -0.829 0.000 1.021 95 K CB 0.718 32.987 32.500 -0.383 0.000 1.558 95 K HN 0.801 nan 8.250 nan 0.000 0.524 96 M N -2.507 116.513 119.600 -0.967 0.000 2.490 96 M HA 0.499 4.979 4.480 0.000 0.000 0.286 96 M C -0.018 176.226 176.300 -0.093 0.000 1.185 96 M CA -0.580 54.466 55.300 -0.423 0.000 0.912 96 M CB 1.693 34.135 32.600 -0.262 0.000 1.744 96 M HN -0.013 nan 8.290 nan 0.000 0.494 97 A N 1.347 124.233 122.820 0.110 0.000 1.894 97 A HA -0.222 4.098 4.320 0.000 0.000 0.220 97 A C 1.630 179.007 177.584 -0.345 0.000 1.237 97 A CA 2.753 54.794 52.037 0.006 0.000 0.660 97 A CB -1.245 17.639 19.000 -0.194 0.000 0.835 97 A HN 1.002 nan 8.150 nan 0.000 0.461 98 E N -0.350 119.387 120.200 -0.771 0.000 2.331 98 E HA -0.083 4.267 4.350 0.000 0.000 0.199 98 E C 1.684 177.985 176.600 -0.499 0.000 1.008 98 E CA 1.025 56.700 56.400 -1.208 0.000 0.843 98 E CB -0.104 28.973 29.700 -1.037 0.000 0.761 98 E HN 0.579 nan 8.360 nan 0.000 0.507 99 S N -0.535 115.005 115.700 -0.266 0.000 2.556 99 S HA 0.273 4.744 4.470 0.000 0.000 0.216 99 S C 0.530 175.119 174.600 -0.018 0.000 0.970 99 S CA 0.248 58.377 58.200 -0.119 0.000 0.912 99 S CB 0.953 64.079 63.200 -0.123 0.000 0.790 99 S HN 0.477 nan 8.310 nan 0.000 0.504 100 G N 0.430 109.233 108.800 0.005 0.000 2.631 100 G HA2 -0.118 3.842 3.960 0.000 0.000 0.504 100 G HA3 -0.118 3.842 3.960 0.000 0.000 0.504 100 G C -0.424 174.527 174.900 0.086 0.000 1.306 100 G CA -0.507 44.586 45.100 -0.012 0.000 0.897 100 G HN 0.286 nan 8.290 nan 0.000 0.520 101 Y N -1.731 118.549 120.300 -0.032 0.000 4.079 101 Y HA -0.194 4.356 4.550 0.000 0.000 0.223 101 Y C 1.102 176.905 175.900 -0.160 0.000 1.155 101 Y CA 1.297 59.260 58.100 -0.229 0.000 1.805 101 Y CB -1.134 37.129 38.460 -0.329 0.000 1.571 101 Y HN 0.765 nan 8.280 nan 0.000 0.654 102 D N 1.728 122.129 120.400 0.000 0.000 2.551 102 D HA 0.393 5.033 4.640 0.000 0.000 0.223 102 D C -0.156 176.004 176.300 -0.233 0.000 1.144 102 D CA 0.354 54.331 54.000 -0.038 0.000 1.025 102 D CB -0.337 40.547 40.800 0.140 0.000 1.085 102 D HN 0.458 nan 8.370 nan 0.000 0.506 103 I N 0.730 121.079 120.570 -0.369 0.000 2.752 103 I HA 0.684 4.854 4.170 0.000 0.000 0.295 103 I C -1.792 174.175 176.117 -0.250 0.000 1.219 103 I CA -0.602 60.475 61.300 -0.371 0.000 1.030 103 I CB 1.781 39.374 38.000 -0.679 0.000 1.259 103 I HN 0.223 nan 8.210 nan 0.000 0.423 104 A N 6.920 129.714 122.820 -0.044 0.000 2.587 104 A HA 0.830 5.150 4.320 0.000 0.000 0.293 104 A C -2.145 175.591 177.584 0.253 0.000 1.087 104 A CA -0.555 51.562 52.037 0.133 0.000 0.692 104 A CB 1.784 20.787 19.000 0.005 0.000 1.291 104 A HN 0.640 nan 8.150 nan 0.000 0.407 105 L N 1.049 122.463 121.223 0.318 0.000 2.365 105 L HA 0.582 4.922 4.340 0.000 0.000 0.273 105 L C -1.079 175.965 176.870 0.289 0.000 1.000 105 L CA -0.467 54.557 54.840 0.308 0.000 0.819 105 L CB 1.855 44.060 42.059 0.244 0.000 1.284 105 L HN 0.618 nan 8.230 nan 0.000 0.418 106 L N 3.797 125.183 121.223 0.272 0.000 2.298 106 L HA 0.459 4.799 4.340 0.000 0.000 0.284 106 L C -0.194 176.696 176.870 0.034 0.000 1.013 106 L CA -0.526 54.398 54.840 0.140 0.000 0.824 106 L CB 1.629 43.735 42.059 0.078 0.000 1.221 106 L HN 0.502 nan 8.230 nan 0.000 0.418 107 K N 4.792 125.107 120.400 -0.141 0.000 2.262 107 K HA 0.460 4.780 4.320 0.000 0.000 0.282 107 K C -0.531 175.835 176.600 -0.389 0.000 1.066 107 K CA -0.539 55.359 56.287 -0.647 0.000 0.901 107 K CB 0.708 32.826 32.500 -0.637 0.000 1.089 107 K HN 0.534 nan 8.250 nan 0.000 0.476 108 L N 3.766 124.738 121.223 -0.419 0.000 2.452 108 L HA 0.082 4.422 4.340 0.000 0.000 0.267 108 L C 1.425 178.186 176.870 -0.182 0.000 1.188 108 L CA -0.038 54.669 54.840 -0.221 0.000 0.821 108 L CB 0.697 42.618 42.059 -0.230 0.000 1.102 108 L HN 0.766 nan 8.230 nan 0.000 0.470 109 E N -0.014 120.145 120.200 -0.069 0.000 2.208 109 E HA -0.069 4.281 4.350 0.000 0.000 0.193 109 E C 0.179 176.747 176.600 -0.053 0.000 0.988 109 E CA 1.012 57.376 56.400 -0.060 0.000 0.828 109 E CB 0.262 29.946 29.700 -0.027 0.000 0.763 109 E HN 0.801 nan 8.360 nan 0.000 0.478 110 T N -2.613 111.942 114.554 0.001 0.000 2.901 110 T HA 0.361 4.711 4.350 0.000 0.000 0.293 110 T C -0.062 174.648 174.700 0.016 0.000 1.084 110 T CA -0.982 61.131 62.100 0.021 0.000 1.008 110 T CB 2.016 70.916 68.868 0.054 0.000 1.170 110 T HN -0.313 nan 8.240 nan 0.000 0.509 111 T N 1.565 116.108 114.554 -0.018 0.000 2.910 111 T HA 0.465 4.815 4.350 0.000 0.000 0.293 111 T C 0.108 174.781 174.700 -0.045 0.000 1.015 111 T CA -0.460 61.582 62.100 -0.096 0.000 1.094 111 T CB 0.763 69.564 68.868 -0.112 0.000 0.968 111 T HN 0.574 nan 8.240 nan 0.000 0.521 112 V N 4.678 124.443 119.914 -0.248 0.000 2.461 112 V HA 0.190 4.310 4.120 0.000 0.000 0.275 112 V C 0.441 176.397 176.094 -0.231 0.000 1.047 112 V CA -0.872 61.290 62.300 -0.230 0.000 0.955 112 V CB 0.635 32.250 31.823 -0.347 0.000 0.988 112 V HN 0.743 nan 8.190 nan 0.000 0.471 113 N N 4.536 123.220 118.700 -0.028 0.000 2.415 113 N HA 0.235 4.975 4.740 0.000 0.000 0.246 113 N C -0.504 175.033 175.510 0.045 0.000 1.078 113 N CA -0.273 52.737 53.050 -0.067 0.000 0.942 113 N CB 0.549 39.043 38.487 0.013 0.000 1.140 113 N HN 0.468 nan 8.380 nan 0.000 0.501 114 Y N 1.276 121.606 120.300 0.051 0.000 2.683 114 Y HA 0.276 4.826 4.550 0.000 0.000 0.340 114 Y C 1.062 176.992 175.900 0.050 0.000 1.245 114 Y CA -0.660 57.471 58.100 0.053 0.000 1.485 114 Y CB 0.209 38.699 38.460 0.050 0.000 1.328 114 Y HN 0.534 nan 8.280 nan 0.000 0.603 115 A N 1.341 124.300 122.820 0.232 0.000 2.511 115 A HA 0.345 4.665 4.320 0.000 0.000 0.293 115 A C 0.408 178.041 177.584 0.083 0.000 1.098 115 A CA -0.552 51.561 52.037 0.128 0.000 0.643 115 A CB 0.417 19.479 19.000 0.103 0.000 1.302 115 A HN 0.561 nan 8.150 nan 0.000 0.446 116 D N 0.600 121.028 120.400 0.047 0.000 2.221 116 D HA -0.136 4.504 4.640 0.000 0.000 0.204 116 D C 1.980 178.276 176.300 -0.006 0.000 0.982 116 D CA 2.102 56.109 54.000 0.012 0.000 0.857 116 D CB 0.010 40.809 40.800 -0.002 0.000 0.934 116 D HN 0.603 nan 8.370 nan 0.000 0.475 117 S N -0.410 115.303 115.700 0.020 0.000 2.501 117 S HA -0.047 4.423 4.470 0.000 0.000 0.220 117 S C 0.814 175.441 174.600 0.044 0.000 0.997 117 S CA -0.202 58.008 58.200 0.017 0.000 0.919 117 S CB 0.113 63.336 63.200 0.040 0.000 0.778 117 S HN 0.352 nan 8.310 nan 0.000 0.523 118 Q N 0.780 120.631 119.800 0.086 0.000 2.406 118 Q HA 0.590 4.930 4.340 0.000 0.000 0.244 118 Q C -0.993 175.102 176.000 0.158 0.000 0.884 118 Q CA -0.960 54.922 55.803 0.133 0.000 0.813 118 Q CB 1.462 30.315 28.738 0.191 0.000 1.368 118 Q HN 0.560 nan 8.270 nan 0.000 0.439 122 I N 0.688 121.200 120.570 -0.096 0.000 2.412 122 I HA 0.388 4.558 4.170 0.000 0.000 0.296 122 I C 0.116 176.084 176.117 -0.248 0.000 0.987 122 I CA -0.254 60.815 61.300 -0.385 0.000 1.180 122 I CB 1.617 39.053 38.000 -0.940 0.000 1.340 122 I HN 0.382 nan 8.210 nan 0.000 0.455 123 S N 7.162 122.706 115.700 -0.259 0.000 2.564 123 S HA 0.358 4.828 4.470 0.000 0.000 0.278 123 S C -0.080 174.469 174.600 -0.085 0.000 1.333 123 S CA -0.528 57.578 58.200 -0.157 0.000 1.048 123 S CB 0.662 63.742 63.200 -0.201 0.000 0.900 123 S HN 0.423 nan 8.310 nan 0.000 0.505 124 L N 4.112 125.347 121.223 0.020 0.000 2.439 124 L HA 0.381 4.721 4.340 0.000 0.000 0.261 124 L C -1.825 175.172 176.870 0.211 0.000 1.153 124 L CA -1.981 52.911 54.840 0.087 0.000 0.808 124 L CB 0.121 42.226 42.059 0.077 0.000 1.126 124 L HN 0.394 nan 8.230 nan 0.000 0.460 125 P HA 0.115 nan 4.420 nan 0.000 0.274 125 P C -1.003 176.365 177.300 0.114 0.000 1.231 125 P CA -0.502 62.712 63.100 0.190 0.000 0.790 125 P CB 1.146 32.932 31.700 0.144 0.000 0.951 126 S N 0.614 116.348 115.700 0.057 0.000 2.617 126 S HA 0.290 4.760 4.470 0.000 0.000 0.283 126 S C 1.053 175.665 174.600 0.020 0.000 1.189 126 S CA -0.785 57.439 58.200 0.040 0.000 1.036 126 S CB 1.278 64.493 63.200 0.024 0.000 1.014 126 S HN 0.302 nan 8.310 nan 0.000 0.522 127 K N 1.352 121.765 120.400 0.022 0.000 2.286 127 K HA -0.086 4.234 4.320 0.000 0.000 0.203 127 K C 1.869 178.465 176.600 -0.007 0.000 1.045 127 K CA 1.303 57.598 56.287 0.013 0.000 0.935 127 K CB -0.589 31.920 32.500 0.014 0.000 0.737 127 K HN 0.850 nan 8.250 nan 0.000 0.460 128 G N 0.617 109.405 108.800 -0.019 0.000 2.712 128 G HA2 -0.129 3.831 3.960 0.000 0.000 0.212 128 G HA3 -0.129 3.831 3.960 0.000 0.000 0.212 128 G C 0.636 175.492 174.900 -0.073 0.000 1.142 128 G CA 0.090 45.166 45.100 -0.039 0.000 0.789 128 G HN 0.138 nan 8.290 nan 0.000 0.535 129 D N 0.096 120.447 120.400 -0.082 0.000 2.344 129 D HA 0.121 4.761 4.640 0.000 0.000 0.242 129 D C 2.136 178.350 176.300 -0.142 0.000 1.159 129 D CA -0.009 53.895 54.000 -0.160 0.000 0.859 129 D CB 0.207 40.907 40.800 -0.166 0.000 0.925 129 D HN 0.267 nan 8.370 nan 0.000 0.510 130 R N 0.012 120.463 120.500 -0.081 0.000 2.100 130 R HA 0.019 4.359 4.340 0.000 0.000 0.220 130 R C 0.832 177.083 176.300 -0.081 0.000 1.091 130 R CA 0.280 56.350 56.100 -0.050 0.000 0.986 130 R CB 0.026 30.314 30.300 -0.020 0.000 0.888 130 R HN -0.070 nan 8.270 nan 0.000 0.444 131 N N 1.652 120.293 118.700 -0.097 0.000 3.124 131 N HA 0.095 4.835 4.740 0.000 0.000 0.284 131 N C -1.257 174.168 175.510 -0.143 0.000 1.209 131 N CA 0.025 53.017 53.050 -0.097 0.000 1.149 131 N CB -0.128 38.314 38.487 -0.075 0.000 1.434 131 N HN 0.133 nan 8.380 nan 0.000 0.529 132 I N 0.172 120.574 120.570 -0.280 0.000 2.529 132 I HA 0.249 4.419 4.170 0.000 0.000 0.284 132 I C -1.002 174.995 176.117 -0.201 0.000 1.088 132 I CA -1.130 60.056 61.300 -0.191 0.000 1.062 132 I CB 0.651 38.591 38.000 -0.100 0.000 1.218 132 I HN -0.063 nan 8.210 nan 0.000 0.442 133 Y N 3.808 124.077 120.300 -0.052 0.000 2.465 133 Y HA 0.354 4.904 4.550 0.000 0.000 0.331 133 Y C 1.260 177.140 175.900 -0.033 0.000 1.102 133 Y CA 0.061 58.135 58.100 -0.043 0.000 1.358 133 Y CB 1.135 39.575 38.460 -0.034 0.000 1.213 133 Y HN 0.631 nan 8.280 nan 0.000 0.525 134 T N -0.029 114.614 114.554 0.150 0.000 2.885 134 T HA 0.407 4.757 4.350 0.000 0.000 0.285 134 T C -0.449 174.318 174.700 0.112 0.000 1.019 134 T CA -0.811 61.340 62.100 0.085 0.000 1.010 134 T CB 1.409 70.301 68.868 0.040 0.000 1.022 134 T HN 0.615 nan 8.240 nan 0.000 0.466 135 D N 0.735 121.212 120.400 0.129 0.000 2.737 135 D HA -0.134 4.506 4.640 0.000 0.000 0.243 135 D C -0.601 175.952 176.300 0.422 0.000 1.109 135 D CA 0.149 54.317 54.000 0.281 0.000 0.702 135 D CB -1.542 39.419 40.800 0.268 0.000 1.068 135 D HN 0.775 nan 8.370 nan 0.000 0.432 136 c N 1.015 119.722 118.600 0.178 0.000 2.369 136 c HA 0.621 5.191 4.570 0.000 0.000 0.358 136 c C 0.358 174.491 174.090 0.072 0.000 1.274 136 c CA -0.479 55.968 56.329 0.197 0.000 1.935 136 c CB -0.038 42.466 42.510 -0.010 0.000 2.431 136 c HN 0.358 nan 8.230 nan 0.000 0.545 137 W N 1.607 122.984 121.300 0.127 0.000 2.864 137 W HA 0.672 5.332 4.660 0.000 0.000 0.343 137 W C -0.507 175.895 176.519 -0.195 0.000 1.109 137 W CA -0.668 56.670 57.345 -0.012 0.000 1.192 137 W CB 1.128 30.598 29.460 0.016 0.000 1.426 137 W HN 0.380 nan 8.180 nan 0.000 0.529 138 V N 2.864 122.778 119.914 -0.000 0.000 2.540 138 V HA 0.828 4.948 4.120 0.000 0.000 0.302 138 V C -0.527 175.460 176.094 -0.179 0.000 1.035 138 V CA -0.391 61.862 62.300 -0.078 0.000 0.873 138 V CB 1.490 33.324 31.823 0.018 0.000 0.992 138 V HN 0.617 nan 8.190 nan 0.000 0.428 139 T N 2.628 117.008 114.554 -0.290 0.000 2.906 139 T HA 1.005 5.355 4.350 0.000 0.000 0.295 139 T C -0.154 174.370 174.700 -0.293 0.000 1.075 139 T CA -0.268 61.576 62.100 -0.427 0.000 1.005 139 T CB 1.836 70.176 68.868 -0.881 0.000 1.136 139 T HN 1.787 nan 8.240 nan 0.000 0.498 140 G N -0.564 108.005 108.800 -0.385 0.000 2.321 140 G HA2 0.327 4.287 3.960 0.000 0.000 0.298 140 G HA3 0.327 4.287 3.960 0.000 0.000 0.298 140 G C -1.215 173.476 174.900 -0.349 0.000 1.385 140 G CA -0.847 44.079 45.100 -0.291 0.000 0.856 140 G HN 0.696 nan 8.290 nan 0.000 0.584 141 W N 1.224 122.471 121.300 -0.088 0.000 3.102 141 W HA 0.384 5.044 4.660 0.000 0.000 0.401 141 W C 1.194 177.649 176.519 -0.107 0.000 1.070 141 W CA -0.115 57.133 57.345 -0.162 0.000 1.921 141 W CB 0.757 29.994 29.460 -0.371 0.000 1.118 141 W HN 0.844 nan 8.180 nan 0.000 0.647 142 G N 0.303 109.204 108.800 0.168 0.000 2.647 142 G HA2 0.021 3.981 3.960 0.000 0.000 0.271 142 G HA3 0.021 3.981 3.960 0.000 0.000 0.271 142 G C -0.625 174.464 174.900 0.315 0.000 1.300 142 G CA -0.265 44.968 45.100 0.222 0.000 0.997 142 G HN -0.071 nan 8.290 nan 0.000 0.533 143 Y N -1.103 119.237 120.300 0.065 0.000 2.607 143 Y HA 0.139 4.689 4.550 0.000 0.000 0.348 143 Y C 1.962 177.883 175.900 0.036 0.000 1.261 143 Y CA -0.008 58.121 58.100 0.048 0.000 1.480 143 Y CB 0.650 39.139 38.460 0.049 0.000 1.358 143 Y HN 0.456 nan 8.280 nan 0.000 0.630 144 R N 0.244 120.824 120.500 0.133 0.000 2.334 144 R HA 0.168 4.508 4.340 0.000 0.000 0.212 144 R C -0.514 175.831 176.300 0.075 0.000 0.897 144 R CA 0.260 56.405 56.100 0.076 0.000 1.056 144 R CB 0.354 30.669 30.300 0.025 0.000 1.046 144 R HN 0.649 nan 8.270 nan 0.000 0.513 145 K N -1.837 118.627 120.400 0.107 0.000 2.658 145 K HA 0.076 4.396 4.320 0.000 0.000 0.293 145 K C -0.200 176.500 176.600 0.166 0.000 1.026 145 K CA -0.940 55.406 56.287 0.098 0.000 0.871 145 K CB 0.370 32.895 32.500 0.042 0.000 1.524 145 K HN -0.283 nan 8.250 nan 0.000 0.400 146 L N 0.849 122.149 121.223 0.128 0.000 2.030 146 L HA -0.159 4.181 4.340 0.000 0.000 0.222 146 L C 0.326 177.327 176.870 0.219 0.000 1.082 146 L CA 2.114 57.042 54.840 0.147 0.000 0.785 146 L CB -0.675 41.438 42.059 0.091 0.000 0.895 146 L HN 0.665 nan 8.230 nan 0.000 0.439 147 R N 0.457 121.038 120.500 0.136 0.000 2.724 147 R HA 0.304 4.644 4.340 0.000 0.000 0.284 147 R C -0.524 175.734 176.300 -0.071 0.000 1.481 147 R CA -0.282 55.879 56.100 0.103 0.000 1.652 147 R CB 0.352 30.690 30.300 0.064 0.000 1.175 147 R HN 0.311 nan 8.270 nan 0.000 0.613 148 D N 1.421 121.621 120.400 -0.333 0.000 2.568 148 D HA 0.439 5.079 4.640 0.000 0.000 0.219 148 D C -0.171 175.411 176.300 -1.196 0.000 1.239 148 D CA -0.075 53.558 54.000 -0.611 0.000 1.096 148 D CB 1.142 41.680 40.800 -0.438 0.000 1.198 148 D HN 0.197 nan 8.370 nan 0.000 0.620 152 Q N 3.052 122.922 119.800 0.116 0.000 2.259 152 Q HA 0.304 4.644 4.340 0.000 0.000 0.246 152 Q C 0.819 176.937 176.000 0.196 0.000 0.920 152 Q CA -0.228 55.646 55.803 0.118 0.000 0.895 152 Q CB 1.606 30.409 28.738 0.108 0.000 1.220 152 Q HN 0.639 nan 8.270 nan 0.000 0.439 153 N N 0.978 119.762 118.700 0.140 0.000 2.135 153 N HA -0.085 4.655 4.740 0.000 0.000 0.186 153 N C -0.337 175.346 175.510 0.288 0.000 1.027 153 N CA 1.076 54.218 53.050 0.153 0.000 0.849 153 N CB 0.382 38.916 38.487 0.077 0.000 1.002 153 N HN 0.388 nan 8.380 nan 0.000 0.425 154 T N 1.591 116.267 114.554 0.204 0.000 2.806 154 T HA 0.268 4.618 4.350 0.000 0.000 0.290 154 T C -0.322 174.376 174.700 -0.003 0.000 0.966 154 T CA -0.688 61.505 62.100 0.156 0.000 1.060 154 T CB 1.158 70.067 68.868 0.068 0.000 0.927 154 T HN 0.157 nan 8.240 nan 0.000 0.485 155 L N 4.589 125.694 121.223 -0.197 0.000 2.601 155 L HA 0.065 4.405 4.340 0.000 0.000 0.277 155 L C 0.215 176.864 176.870 -0.368 0.000 1.219 155 L CA 0.717 55.092 54.840 -0.775 0.000 0.915 155 L CB 0.078 41.669 42.059 -0.781 0.000 1.160 155 L HN 0.507 nan 8.230 nan 0.000 0.494 156 Q N 5.140 124.723 119.800 -0.361 0.000 2.214 156 Q HA 0.483 4.823 4.340 0.000 0.000 0.251 156 Q C -0.732 175.173 176.000 -0.158 0.000 0.936 156 Q CA -0.522 55.186 55.803 -0.159 0.000 0.894 156 Q CB 1.857 30.541 28.738 -0.089 0.000 1.252 156 Q HN 0.707 nan 8.270 nan 0.000 0.448 157 K N -1.202 119.198 120.400 -0.002 0.000 2.469 157 K HA 0.895 5.215 4.320 0.000 0.000 0.254 157 K C -1.609 175.144 176.600 0.255 0.000 0.939 157 K CA -1.020 55.318 56.287 0.085 0.000 0.812 157 K CB 2.095 34.754 32.500 0.265 0.000 1.301 157 K HN 0.478 nan 8.250 nan 0.000 0.433 158 A N 2.184 125.171 122.820 0.278 0.000 2.459 158 A HA 0.412 4.732 4.320 0.000 0.000 0.296 158 A C -1.511 176.019 177.584 -0.090 0.000 1.039 158 A CA -0.887 51.234 52.037 0.141 0.000 0.698 158 A CB 1.614 20.654 19.000 0.067 0.000 1.261 158 A HN 0.758 nan 8.150 nan 0.000 0.405 159 K N 2.567 122.622 120.400 -0.575 0.000 2.297 159 K HA 0.646 4.966 4.320 0.000 0.000 0.286 159 K C -1.215 175.171 176.600 -0.357 0.000 1.053 159 K CA -0.034 55.618 56.287 -1.058 0.000 0.940 159 K CB 0.290 31.926 32.500 -1.440 0.000 1.019 159 K HN 0.623 nan 8.250 nan 0.000 0.475 160 I N 6.978 127.344 120.570 -0.340 0.000 2.534 160 I HA 0.300 4.470 4.170 0.000 0.000 0.288 160 I C -2.215 173.684 176.117 -0.364 0.000 1.077 160 I CA -2.430 58.687 61.300 -0.306 0.000 1.051 160 I CB 2.163 40.053 38.000 -0.183 0.000 1.234 160 I HN 0.601 nan 8.210 nan 0.000 0.425 161 P HA 0.209 nan 4.420 nan 0.000 0.274 161 P C -0.899 176.248 177.300 -0.256 0.000 1.231 161 P CA -0.480 62.426 63.100 -0.323 0.000 0.790 161 P CB 1.208 32.701 31.700 -0.346 0.000 0.951 162 L N 2.343 123.472 121.223 -0.157 0.000 2.418 162 L HA 0.282 4.622 4.340 0.000 0.000 0.265 162 L C 0.534 177.349 176.870 -0.092 0.000 1.143 162 L CA -0.275 54.496 54.840 -0.114 0.000 0.809 162 L CB 0.836 42.863 42.059 -0.052 0.000 1.124 162 L HN 0.263 nan 8.230 nan 0.000 0.456 163 V N -1.479 118.395 119.914 -0.067 0.000 2.680 163 V HA 0.748 4.868 4.120 0.000 0.000 0.309 163 V C 0.165 176.249 176.094 -0.018 0.000 1.052 163 V CA -0.786 61.487 62.300 -0.044 0.000 0.908 163 V CB 1.301 33.100 31.823 -0.039 0.000 1.001 163 V HN 0.884 nan 8.190 nan 0.000 0.431 164 T N 0.303 114.851 114.554 -0.010 0.000 2.903 164 T HA 0.042 4.392 4.350 0.000 0.000 0.314 164 T C 1.157 175.866 174.700 0.014 0.000 1.078 164 T CA 0.660 62.762 62.100 0.003 0.000 1.114 164 T CB 0.387 69.257 68.868 0.002 0.000 0.987 164 T HN 1.003 nan 8.240 nan 0.000 0.548 165 N N 1.060 119.774 118.700 0.023 0.000 2.120 165 N HA -0.217 4.523 4.740 0.000 0.000 0.188 165 N C 1.637 177.173 175.510 0.043 0.000 1.024 165 N CA 1.944 55.015 53.050 0.036 0.000 0.852 165 N CB -0.311 38.203 38.487 0.046 0.000 1.003 165 N HN 0.891 nan 8.380 nan 0.000 0.424 166 E N 0.073 120.294 120.200 0.034 0.000 2.110 166 E HA -0.226 4.124 4.350 0.000 0.000 0.193 166 E C 1.616 178.238 176.600 0.035 0.000 0.988 166 E CA 1.140 57.561 56.400 0.034 0.000 0.804 166 E CB -0.027 29.687 29.700 0.022 0.000 0.745 166 E HN 0.355 nan 8.360 nan 0.000 0.458 167 E N 0.285 120.501 120.200 0.027 0.000 2.072 167 E HA -0.151 4.199 4.350 0.000 0.000 0.190 167 E C 1.972 178.595 176.600 0.038 0.000 0.982 167 E CA 1.205 57.618 56.400 0.022 0.000 0.803 167 E CB -0.748 28.956 29.700 0.008 0.000 0.755 167 E HN 0.304 nan 8.360 nan 0.000 0.453 168 c N 0.390 119.023 118.600 0.054 0.000 2.429 168 c HA -0.078 4.492 4.570 0.000 0.000 0.277 168 c C 2.682 176.873 174.090 0.169 0.000 1.262 168 c CA 1.427 57.818 56.329 0.103 0.000 1.733 168 c CB -1.007 41.546 42.510 0.072 0.000 2.010 168 c HN 0.563 nan 8.230 nan 0.000 0.483 169 Q N 1.086 120.963 119.800 0.128 0.000 2.181 169 Q HA -0.178 4.162 4.340 0.000 0.000 0.205 169 Q C 2.075 178.154 176.000 0.132 0.000 0.980 169 Q CA 1.932 57.825 55.803 0.150 0.000 0.862 169 Q CB -0.349 28.453 28.738 0.106 0.000 0.905 169 Q HN 0.675 nan 8.270 nan 0.000 0.429 170 K N -0.764 119.684 120.400 0.079 0.000 2.211 170 K HA -0.036 4.284 4.320 0.000 0.000 0.203 170 K C 1.662 178.266 176.600 0.007 0.000 1.050 170 K CA 0.850 57.162 56.287 0.042 0.000 0.945 170 K CB 0.161 32.673 32.500 0.020 0.000 0.732 170 K HN 0.073 nan 8.250 nan 0.000 0.451 171 R N -0.283 120.206 120.500 -0.018 0.000 2.297 171 R HA 0.094 4.434 4.340 0.000 0.000 0.197 171 R C -0.075 175.966 176.300 -0.431 0.000 0.943 171 R CA 0.552 56.524 56.100 -0.212 0.000 1.038 171 R CB -0.035 30.107 30.300 -0.262 0.000 0.957 171 R HN 0.176 nan 8.270 nan 0.000 0.484 172 Y N -1.196 119.148 120.300 0.073 0.000 2.457 172 Y HA 0.345 4.895 4.550 0.000 0.000 0.343 172 Y C 1.408 177.423 175.900 0.191 0.000 0.994 172 Y CA -0.576 57.620 58.100 0.161 0.000 1.031 172 Y CB 1.906 40.466 38.460 0.167 0.000 1.246 172 Y HN 0.127 nan 8.280 nan 0.000 0.449 173 G N 1.027 109.938 108.800 0.185 0.000 2.376 173 G HA2 -0.356 3.604 3.960 0.000 0.000 0.298 173 G HA3 -0.356 3.604 3.960 0.000 0.000 0.298 173 G C 0.019 174.881 174.900 -0.064 0.000 1.062 173 G CA 1.769 46.901 45.100 0.053 0.000 0.682 173 G HN 0.745 nan 8.290 nan 0.000 0.567 174 H N -1.760 117.407 119.070 0.162 0.000 2.754 174 H HA 0.683 5.239 4.556 0.000 0.000 0.352 174 H C -0.019 175.383 175.328 0.125 0.000 1.213 174 H CA -0.734 55.393 56.048 0.132 0.000 1.244 174 H CB 1.317 31.218 29.762 0.231 0.000 1.843 174 H HN 0.067 nan 8.280 nan 0.000 0.587 175 K N 1.925 122.464 120.400 0.232 0.000 2.464 175 K HA 0.264 4.585 4.320 0.000 0.000 0.252 175 K C -1.133 175.566 176.600 0.165 0.000 1.000 175 K CA -0.533 55.847 56.287 0.155 0.000 0.951 175 K CB 0.400 32.951 32.500 0.086 0.000 1.183 175 K HN 0.415 nan 8.250 nan 0.000 0.445 176 I N 5.192 125.859 120.570 0.161 0.000 2.347 176 I HA 0.016 4.186 4.170 0.000 0.000 0.294 176 I C 1.123 177.292 176.117 0.086 0.000 1.090 176 I CA -0.006 61.367 61.300 0.122 0.000 1.314 176 I CB -0.029 38.030 38.000 0.098 0.000 1.423 176 I HN 0.663 nan 8.210 nan 0.000 0.503 177 T N 3.068 117.655 114.554 0.055 0.000 2.824 177 T HA 0.187 4.537 4.350 0.000 0.000 0.277 177 T C 1.550 176.260 174.700 0.017 0.000 0.975 177 T CA -0.336 61.785 62.100 0.035 0.000 0.966 177 T CB 0.841 69.672 68.868 -0.061 0.000 1.054 177 T HN 0.669 nan 8.240 nan 0.000 0.533 178 H N -0.181 118.875 119.070 -0.024 0.000 2.559 178 H HA 0.171 4.727 4.556 0.000 0.000 0.273 178 H C 0.907 176.204 175.328 -0.052 0.000 1.000 178 H CA 0.466 56.496 56.048 -0.031 0.000 1.195 178 H CB -0.201 29.541 29.762 -0.034 0.000 1.368 178 H HN 0.641 nan 8.280 nan 0.000 0.592 179 K N 0.523 120.643 120.400 -0.465 0.000 2.417 179 K HA 0.246 4.566 4.320 0.000 0.000 0.196 179 K C 0.117 176.650 176.600 -0.110 0.000 1.023 179 K CA 0.063 56.128 56.287 -0.370 0.000 1.122 179 K CB 0.440 32.608 32.500 -0.553 0.000 0.850 179 K HN 0.286 nan 8.250 nan 0.000 0.521 180 M N 0.686 120.249 119.600 -0.062 0.000 2.644 180 M HA 0.491 4.971 4.480 0.000 0.000 0.304 180 M C -0.999 175.309 176.300 0.014 0.000 1.215 180 M CA -0.879 54.422 55.300 0.001 0.000 0.871 180 M CB 2.601 35.208 32.600 0.011 0.000 1.740 180 M HN -0.087 nan 8.290 nan 0.000 0.464 181 I N 0.690 121.279 120.570 0.030 0.000 2.656 181 I HA 0.562 4.732 4.170 0.000 0.000 0.292 181 I C -1.505 174.645 176.117 0.055 0.000 1.144 181 I CA -0.384 60.934 61.300 0.030 0.000 1.038 181 I CB 1.470 39.485 38.000 0.024 0.000 1.244 181 I HN 0.825 nan 8.210 nan 0.000 0.420 182 c N 5.323 123.935 118.600 0.021 0.000 2.486 182 c HA 1.022 5.592 4.570 0.000 0.000 0.348 182 c C -0.022 174.074 174.090 0.009 0.000 1.203 182 c CA -0.469 55.886 56.329 0.042 0.000 1.911 182 c CB 1.075 43.572 42.510 -0.021 0.000 2.340 182 c HN 0.865 nan 8.230 nan 0.000 0.511 183 A N 0.591 123.437 122.820 0.043 0.000 2.491 183 A HA 0.694 5.014 4.320 0.000 0.000 0.293 183 A C -1.793 175.764 177.584 -0.045 0.000 1.047 183 A CA -0.378 51.617 52.037 -0.070 0.000 0.735 183 A CB 0.473 19.348 19.000 -0.208 0.000 1.281 183 A HN 0.754 nan 8.150 nan 0.000 0.398 184 Y N 1.643 121.930 120.300 -0.022 0.000 2.342 184 Y HA 0.452 5.002 4.550 0.000 0.000 0.334 184 Y C 1.721 177.608 175.900 -0.022 0.000 1.067 184 Y CA -0.565 57.520 58.100 -0.026 0.000 1.128 184 Y CB 1.463 39.904 38.460 -0.030 0.000 1.200 184 Y HN 0.865 nan 8.280 nan 0.000 0.464 185 R N 1.750 122.321 120.500 0.118 0.000 2.133 185 R HA -0.186 4.155 4.340 0.000 0.000 0.247 185 R C 1.239 177.574 176.300 0.057 0.000 1.151 185 R CA 2.102 58.237 56.100 0.058 0.000 0.971 185 R CB 0.098 30.424 30.300 0.042 0.000 0.866 185 R HN 0.883 nan 8.270 nan 0.000 0.447 186 E N -0.107 120.142 120.200 0.082 0.000 2.463 186 E HA 0.068 4.418 4.350 0.000 0.000 0.193 186 E C 0.329 176.953 176.600 0.040 0.000 1.041 186 E CA 0.582 57.007 56.400 0.041 0.000 0.879 186 E CB -0.057 29.651 29.700 0.015 0.000 0.997 186 E HN 0.335 nan 8.360 nan 0.000 0.478 187 G N 2.240 111.093 108.800 0.089 0.000 2.892 187 G HA2 -0.291 3.669 3.960 0.000 0.000 0.686 187 G HA3 -0.291 3.669 3.960 0.000 0.000 0.686 187 G C -0.668 174.255 174.900 0.039 0.000 1.244 187 G CA 0.054 45.202 45.100 0.081 0.000 0.947 187 G HN 0.295 nan 8.290 nan 0.000 0.584 188 K N 0.467 120.898 120.400 0.052 0.000 6.310 188 K HA -0.047 4.273 4.320 0.000 0.000 0.657 188 K C -0.129 176.555 176.600 0.140 0.000 2.391 188 K CA 1.899 58.243 56.287 0.096 0.000 1.744 188 K CB -0.075 32.504 32.500 0.132 0.000 1.874 188 K HN 1.271 nan 8.250 nan 0.000 0.277 189 D N -0.319 120.139 120.400 0.097 0.000 2.807 189 D HA 0.499 5.139 4.640 0.000 0.000 0.279 189 D C -1.528 174.819 176.300 0.078 0.000 1.247 189 D CA 0.200 54.257 54.000 0.095 0.000 0.749 189 D CB 0.896 41.743 40.800 0.078 0.000 1.264 189 D HN 0.502 nan 8.370 nan 0.000 0.421 190 A N 0.146 123.012 122.820 0.077 0.000 2.313 190 A HA 0.667 4.987 4.320 0.000 0.000 0.261 190 A C 0.015 177.620 177.584 0.036 0.000 1.090 190 A CA -0.062 52.009 52.037 0.056 0.000 0.807 190 A CB 0.516 19.538 19.000 0.036 0.000 1.055 190 A HN 0.730 nan 8.150 nan 0.000 0.492 191 c N -0.185 118.443 118.600 0.046 0.000 3.318 191 c HA 0.567 5.137 4.570 0.000 0.000 0.322 191 c C -0.037 174.051 174.090 -0.004 0.000 1.398 191 c CA -0.925 55.430 56.329 0.044 0.000 1.339 191 c CB 1.201 43.781 42.510 0.116 0.000 1.668 191 c HN 1.077 nan 8.230 nan 0.000 0.462 192 K N 1.131 121.451 120.400 -0.133 0.000 2.476 192 K HA 0.297 4.617 4.320 0.000 0.000 0.273 192 K C 1.059 177.505 176.600 -0.256 0.000 1.056 192 K CA 1.970 58.060 56.287 -0.329 0.000 1.150 192 K CB -0.390 31.652 32.500 -0.763 0.000 0.838 192 K HN 1.495 nan 8.250 nan 0.000 0.486 193 G N 3.630 112.411 108.800 -0.031 0.000 2.253 193 G HA2 -0.179 3.781 3.960 0.000 0.000 0.209 193 G HA3 -0.179 3.781 3.960 0.000 0.000 0.209 193 G C 0.391 175.476 174.900 0.310 0.000 0.997 193 G CA 0.163 45.377 45.100 0.189 0.000 0.640 193 G HN 0.735 nan 8.290 nan 0.000 0.496 194 D N 1.184 121.691 120.400 0.179 0.000 2.350 194 D HA 0.199 4.839 4.640 0.000 0.000 0.213 194 D C 1.298 177.691 176.300 0.155 0.000 1.031 194 D CA 0.634 54.738 54.000 0.174 0.000 0.861 194 D CB 0.243 41.104 40.800 0.101 0.000 0.926 194 D HN 0.361 nan 8.370 nan 0.000 0.520 195 S N -0.345 115.438 115.700 0.139 0.000 2.554 195 S HA 0.246 4.716 4.470 0.000 0.000 0.290 195 S C 1.650 176.302 174.600 0.087 0.000 1.309 195 S CA 0.813 59.094 58.200 0.135 0.000 1.047 195 S CB 0.891 64.218 63.200 0.212 0.000 0.828 195 S HN 0.476 nan 8.310 nan 0.000 0.509 196 G N 1.677 110.511 108.800 0.057 0.000 2.304 196 G HA2 -0.241 3.719 3.960 0.000 0.000 0.252 196 G HA3 -0.241 3.719 3.960 0.000 0.000 0.252 196 G C 0.591 175.558 174.900 0.112 0.000 1.014 196 G CA 0.350 45.476 45.100 0.045 0.000 0.619 196 G HN 1.162 nan 8.290 nan 0.000 0.525 197 G N -0.548 108.336 108.800 0.140 0.000 2.527 197 G HA2 0.574 4.534 3.960 0.000 0.000 0.279 197 G HA3 0.574 4.534 3.960 0.000 0.000 0.279 197 G C 0.274 175.262 174.900 0.146 0.000 1.374 197 G CA 1.303 46.492 45.100 0.148 0.000 1.053 197 G HN 1.535 nan 8.290 nan 0.000 0.539 202 V N 1.239 121.070 119.914 -0.138 0.000 3.202 202 V HA -0.262 3.858 4.120 0.000 0.000 0.258 202 V C 0.398 176.354 176.094 -0.230 0.000 1.750 202 V CA 1.241 63.456 62.300 -0.142 0.000 1.639 202 V CB 0.053 31.840 31.823 -0.062 0.000 0.838 202 V HN 0.669 nan 8.190 nan 0.000 0.434 203 W N 4.746 125.944 121.300 -0.169 0.000 2.303 203 W HA 0.485 5.145 4.660 0.000 0.000 0.318 203 W C 0.583 176.807 176.519 -0.491 0.000 1.362 203 W CA 0.084 57.296 57.345 -0.221 0.000 1.234 203 W CB 0.331 29.625 29.460 -0.277 0.000 1.248 203 W HN 0.660 nan 8.180 nan 0.000 0.546 210 V N 1.857 121.686 119.914 -0.142 0.000 2.407 210 V HA 0.472 4.592 4.120 0.000 0.000 0.245 210 V C 1.276 177.320 176.094 -0.084 0.000 1.041 210 V CA 1.624 63.805 62.300 -0.198 0.000 1.040 210 V CB -0.182 31.381 31.823 -0.433 0.000 0.671 210 V HN 0.805 nan 8.190 nan 0.000 0.455 211 G N -1.188 107.569 108.800 -0.073 0.000 2.695 211 G HA2 0.690 4.650 3.960 0.000 0.000 0.290 211 G HA3 0.690 4.650 3.960 0.000 0.000 0.290 211 G C -1.675 173.286 174.900 0.102 0.000 1.410 211 G CA -0.653 44.459 45.100 0.019 0.000 0.844 211 G HN 0.057 nan 8.290 nan 0.000 0.478 212 I N 0.869 121.550 120.570 0.185 0.000 2.436 212 I HA 0.254 4.424 4.170 0.000 0.000 0.289 212 I C 0.216 176.479 176.117 0.243 0.000 1.010 212 I CA -0.625 60.785 61.300 0.182 0.000 1.098 212 I CB 2.231 40.282 38.000 0.084 0.000 1.266 212 I HN 0.301 nan 8.210 nan 0.000 0.434 213 T N 3.854 118.557 114.554 0.249 0.000 2.778 213 T HA -0.028 4.322 4.350 0.000 0.000 0.282 213 T C 0.853 175.536 174.700 -0.029 0.000 0.983 213 T CA 0.464 62.561 62.100 -0.006 0.000 1.193 213 T CB 0.667 69.575 68.868 0.067 0.000 0.938 213 T HN 0.766 nan 8.240 nan 0.000 0.523 214 S N 3.325 118.914 115.700 -0.184 0.000 3.039 214 S HA 0.405 4.875 4.470 0.000 0.000 0.251 214 S C -0.441 174.206 174.600 0.077 0.000 1.064 214 S CA -0.366 57.866 58.200 0.053 0.000 0.822 214 S CB 0.438 63.706 63.200 0.112 0.000 0.802 214 S HN 0.878 nan 8.310 nan 0.000 0.519 215 W N -0.533 120.578 121.300 -0.316 0.000 2.791 215 W HA 0.561 5.221 4.660 0.000 0.000 0.419 215 W C -0.498 175.832 176.519 -0.315 0.000 1.082 215 W CA -0.362 56.800 57.345 -0.305 0.000 1.154 215 W CB 0.123 29.404 29.460 -0.299 0.000 1.472 215 W HN 0.536 nan 8.180 nan 0.000 0.584 216 G N 0.412 109.186 108.800 -0.043 0.000 2.320 216 G HA2 0.377 4.337 3.960 0.000 0.000 0.296 216 G HA3 0.377 4.337 3.960 0.000 0.000 0.296 216 G C -2.251 172.762 174.900 0.188 0.000 1.306 216 G CA -0.831 44.156 45.100 -0.188 0.000 0.836 216 G HN 0.543 nan 8.290 nan 0.000 0.517 217 E N 0.135 120.484 120.200 0.250 0.000 2.092 217 E HA 0.575 4.925 4.350 0.000 0.000 0.271 217 E C 0.755 177.425 176.600 0.117 0.000 0.919 217 E CA 1.200 57.735 56.400 0.226 0.000 0.760 217 E CB 0.553 30.409 29.700 0.261 0.000 1.106 217 E HN 2.094 nan 8.360 nan 0.000 0.408 218 G N 2.876 111.732 108.800 0.092 0.000 2.598 218 G HA2 -0.243 3.717 3.960 0.000 0.000 0.244 218 G HA3 -0.243 3.717 3.960 0.000 0.000 0.244 218 G C -0.596 174.337 174.900 0.055 0.000 1.302 218 G CA -0.256 44.884 45.100 0.066 0.000 0.903 218 G HN 0.797 nan 8.290 nan 0.000 0.575 219 c N -0.167 118.465 118.600 0.053 0.000 2.446 219 c HA 0.814 5.384 4.570 0.000 0.000 0.329 219 c C 1.134 175.253 174.090 0.048 0.000 1.166 219 c CA 0.935 57.294 56.329 0.051 0.000 1.341 219 c CB 0.332 42.884 42.510 0.069 0.000 1.970 219 c HN 2.672 nan 8.230 nan 0.000 0.452 220 A N 2.814 125.662 122.820 0.047 0.000 2.847 220 A HA -0.220 4.100 4.320 0.000 0.000 0.263 220 A C 0.415 178.022 177.584 0.039 0.000 1.391 220 A CA 1.174 53.242 52.037 0.050 0.000 0.866 220 A CB -1.978 17.051 19.000 0.048 0.000 1.057 220 A HN 0.903 nan 8.150 nan 0.000 0.673 221 Q N -0.560 119.258 119.800 0.031 0.000 2.394 221 Q HA 0.304 4.644 4.340 0.000 0.000 0.248 221 Q C 0.726 176.732 176.000 0.010 0.000 0.992 221 Q CA -0.130 55.683 55.803 0.017 0.000 0.888 221 Q CB 0.641 29.385 28.738 0.010 0.000 1.257 221 Q HN 0.682 nan 8.270 nan 0.000 0.462 222 R N 1.442 121.944 120.500 0.003 0.000 2.623 222 R HA -0.092 4.248 4.340 0.000 0.000 0.271 222 R C -0.477 175.809 176.300 -0.024 0.000 1.043 222 R CA 0.349 56.449 56.100 0.000 0.000 1.083 222 R CB 0.324 30.622 30.300 -0.003 0.000 0.974 222 R HN 0.744 nan 8.270 nan 0.000 0.436 223 E N 1.547 121.733 120.200 -0.023 0.000 2.586 223 E HA -0.229 4.122 4.350 0.000 0.000 0.259 223 E C -0.814 175.710 176.600 -0.126 0.000 1.107 223 E CA 0.526 56.890 56.400 -0.059 0.000 0.754 223 E CB -0.569 29.093 29.700 -0.064 0.000 1.335 223 E HN 0.575 nan 8.360 nan 0.000 0.411 224 R N -0.419 120.026 120.500 -0.091 0.000 2.718 224 R HA 0.257 4.597 4.340 0.000 0.000 0.266 224 R C -2.738 173.573 176.300 0.019 0.000 1.776 224 R CA -1.825 54.199 56.100 -0.126 0.000 1.567 224 R CB 0.899 31.145 30.300 -0.090 0.000 1.336 224 R HN -0.009 nan 8.270 nan 0.000 0.619 225 P HA 0.073 nan 4.420 nan 0.000 0.269 225 P C 0.578 177.890 177.300 0.021 0.000 1.209 225 P CA -0.054 63.083 63.100 0.062 0.000 0.776 225 P CB 0.757 32.492 31.700 0.058 0.000 0.876 226 G N 1.158 109.956 108.800 -0.003 0.000 2.483 226 G HA2 0.401 4.361 3.960 0.000 0.000 0.248 226 G HA3 0.401 4.361 3.960 0.000 0.000 0.248 226 G C -0.706 173.990 174.900 -0.340 0.000 1.248 226 G CA -0.318 44.669 45.100 -0.188 0.000 0.838 226 G HN 0.364 nan 8.290 nan 0.000 0.566 227 V N 2.136 121.552 119.914 -0.829 0.000 2.435 227 V HA 0.481 4.601 4.120 0.000 0.000 0.290 227 V C -0.904 174.727 176.094 -0.773 0.000 1.030 227 V CA -0.593 61.201 62.300 -0.844 0.000 0.881 227 V CB 0.790 31.603 31.823 -1.683 0.000 0.983 227 V HN 0.623 nan 8.190 nan 0.000 0.445 228 Y N 0.672 120.820 120.300 -0.253 0.000 2.536 228 Y HA 0.498 5.048 4.550 0.000 0.000 0.347 228 Y C 0.725 176.590 175.900 -0.058 0.000 1.000 228 Y CA -1.061 56.968 58.100 -0.119 0.000 1.051 228 Y CB 1.658 40.065 38.460 -0.088 0.000 1.259 228 Y HN 0.501 nan 8.280 nan 0.000 0.468 229 T N 1.850 116.483 114.554 0.131 0.000 2.853 229 T HA -0.009 4.341 4.350 0.000 0.000 0.298 229 T C 0.188 174.964 174.700 0.126 0.000 0.978 229 T CA -0.248 61.904 62.100 0.087 0.000 1.152 229 T CB -0.153 68.709 68.868 -0.009 0.000 0.914 229 T HN 0.404 nan 8.240 nan 0.000 0.539 230 N N 3.764 122.550 118.700 0.143 0.000 2.549 230 N HA 0.056 4.796 4.740 0.000 0.000 0.267 230 N C 1.211 176.840 175.510 0.199 0.000 1.182 230 N CA -0.267 52.854 53.050 0.119 0.000 1.019 230 N CB -0.102 38.417 38.487 0.053 0.000 1.380 230 N HN 0.350 nan 8.380 nan 0.000 0.505 231 V N 3.058 123.079 119.914 0.178 0.000 2.317 231 V HA -0.266 3.854 4.120 0.000 0.000 0.251 231 V C 2.290 178.509 176.094 0.209 0.000 1.065 231 V CA 1.725 64.160 62.300 0.225 0.000 1.049 231 V CB -0.651 31.251 31.823 0.131 0.000 0.651 231 V HN 0.553 nan 8.190 nan 0.000 0.450 232 V N -0.009 119.981 119.914 0.127 0.000 2.453 232 V HA -0.245 3.875 4.120 0.000 0.000 0.252 232 V C 2.447 178.573 176.094 0.052 0.000 1.068 232 V CA 2.117 64.475 62.300 0.096 0.000 1.070 232 V CB -0.445 31.427 31.823 0.082 0.000 0.664 232 V HN 0.601 nan 8.190 nan 0.000 0.461 233 E N -1.007 119.180 120.200 -0.021 0.000 2.516 233 E HA -0.092 4.258 4.350 0.000 0.000 0.199 233 E C 0.845 177.181 176.600 -0.441 0.000 1.069 233 E CA 0.767 57.021 56.400 -0.244 0.000 0.876 233 E CB -0.021 29.420 29.700 -0.432 0.000 0.843 233 E HN 0.875 nan 8.360 nan 0.000 0.530 234 Y N -1.169 119.191 120.300 0.101 0.000 2.641 234 Y HA 0.020 4.570 4.550 0.000 0.000 0.248 234 Y C 1.853 177.897 175.900 0.241 0.000 1.170 234 Y CA -0.231 57.987 58.100 0.197 0.000 1.201 234 Y CB 0.160 38.725 38.460 0.176 0.000 1.232 234 Y HN -0.102 nan 8.280 nan 0.000 0.537 235 V N -2.564 117.491 119.914 0.235 0.000 2.407 235 V HA -0.222 3.898 4.120 0.000 0.000 0.248 235 V C 1.697 177.878 176.094 0.145 0.000 1.055 235 V CA 2.248 64.651 62.300 0.171 0.000 1.049 235 V CB -0.120 31.767 31.823 0.107 0.000 0.662 235 V HN 0.176 nan 8.190 nan 0.000 0.455 236 D N -0.617 119.872 120.400 0.150 0.000 2.097 236 D HA -0.170 4.470 4.640 0.000 0.000 0.197 236 D C 1.659 178.049 176.300 0.150 0.000 0.984 236 D CA 1.822 55.893 54.000 0.117 0.000 0.826 236 D CB -0.384 40.483 40.800 0.111 0.000 0.973 236 D HN 0.743 nan 8.370 nan 0.000 0.460 237 W N 1.775 123.124 121.300 0.083 0.000 2.335 237 W HA -0.136 4.524 4.660 0.000 0.000 0.311 237 W C 2.129 178.653 176.519 0.008 0.000 1.213 237 W CA 1.250 58.643 57.345 0.079 0.000 1.274 237 W CB -0.447 29.157 29.460 0.239 0.000 1.148 237 W HN -0.132 nan 8.180 nan 0.000 0.498 238 I N 0.220 120.887 120.570 0.161 0.000 2.163 238 I HA -0.316 3.854 4.170 0.000 0.000 0.243 238 I C 2.422 178.344 176.117 -0.325 0.000 1.085 238 I CA 1.400 62.610 61.300 -0.151 0.000 1.347 238 I CB -0.954 37.084 38.000 0.062 0.000 1.044 238 I HN 0.097 nan 8.210 nan 0.000 0.408 239 L N 1.039 122.159 121.223 -0.172 0.000 2.012 239 L HA -0.253 4.087 4.340 0.000 0.000 0.210 239 L C 2.489 179.211 176.870 -0.247 0.000 1.073 239 L CA 2.021 56.751 54.840 -0.183 0.000 0.748 239 L CB -0.818 41.190 42.059 -0.084 0.000 0.891 239 L HN 0.275 nan 8.230 nan 0.000 0.431 240 E N -0.743 119.313 120.200 -0.239 0.000 2.085 240 E HA -0.253 4.097 4.350 0.000 0.000 0.194 240 E C 1.814 178.196 176.600 -0.363 0.000 0.994 240 E CA 1.285 57.535 56.400 -0.251 0.000 0.801 240 E CB 0.066 29.640 29.700 -0.209 0.000 0.743 240 E HN 0.390 nan 8.360 nan 0.000 0.453 241 K N -0.231 119.811 120.400 -0.598 0.000 2.228 241 K HA -0.035 4.285 4.320 0.000 0.000 0.202 241 K C 2.201 178.422 176.600 -0.630 0.000 1.051 241 K CA 1.489 57.387 56.287 -0.649 0.000 0.960 241 K CB -0.200 31.675 32.500 -1.040 0.000 0.743 241 K HN 0.333 nan 8.250 nan 0.000 0.458 242 T N -2.060 112.035 114.554 -0.765 0.000 3.081 242 T HA 0.075 4.425 4.350 0.000 0.000 0.255 242 T C 0.901 175.369 174.700 -0.387 0.000 1.113 242 T CA -0.003 61.487 62.100 -1.015 0.000 1.082 242 T CB 0.195 68.280 68.868 -1.305 0.000 0.939 242 T HN -0.001 nan 8.240 nan 0.000 0.506 243 Q N 1.573 121.219 119.800 -0.257 0.000 2.377 243 Q HA 0.623 4.963 4.340 0.000 0.000 0.249 243 Q C 0.295 176.264 176.000 -0.051 0.000 1.005 243 Q CA -0.683 55.055 55.803 -0.109 0.000 0.912 243 Q CB 1.196 29.872 28.738 -0.103 0.000 1.223 243 Q HN 0.601 nan 8.270 nan 0.000 0.459 244 A N 0.000 122.831 122.820 0.018 0.000 2.254 244 A HA 0.000 4.320 4.320 0.000 0.000 0.244 244 A CA 0.000 52.057 52.037 0.033 0.000 0.836 244 A CB 0.000 19.035 19.000 0.058 0.000 0.831 244 A HN 0.000 nan 8.150 nan 0.000 0.486