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 3p50_1_D DATA FIRST_RESID 5 DATA SEQUENCE VSPPPPIADE PLTVNTGIYL IECYSLDDKA ETFKVNAFLS LSWKDRRLAF DATA SEQUENCE DPVRSGVRVK TYEPEAIWIP EIRFVNVENA RDADVVDISV SPDGTVQYLE DATA SEQUENCE RFSARVLSPL DFRRYPFDSQ TLHIYLIVRS VDTRNIVLAV DLEKVGKNDD DATA SEQUENCE VFLTGWDIES FTAVVKPANF ALEDRLESKL DYQLRISRQY FSYIPNIILP DATA SEQUENCE MLFILFISWT AFWSTSYEAN VTLVVSTLIA HIAFNILVET NLPKTPYMTY DATA SEQUENCE TGAIIFMIYL FYFVAVIEVT VQHYLKVESQ PARAASITRA SRIAFPVVFL DATA SEQUENCE LANIILAFLF F 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 5 V HA 0.000 nan 4.120 nan 0.000 0.244 5 V C 0.000 176.189 176.094 0.159 0.000 1.182 5 V CA 0.000 62.385 62.300 0.142 0.000 1.235 5 V CB 0.000 31.923 31.823 0.166 0.000 1.184 6 S N 3.740 119.504 115.700 0.107 0.000 2.588 6 S HA 0.887 5.358 4.470 0.001 0.000 0.269 6 S C -3.331 170.965 174.600 -0.507 0.000 1.157 6 S CA -1.246 56.929 58.200 -0.042 0.000 0.824 6 S CB 2.249 65.413 63.200 -0.060 0.000 1.126 6 S HN 0.894 nan 8.310 nan 0.000 0.464 7 P HA 0.227 nan 4.420 nan 0.000 0.266 7 P C -2.636 174.200 177.300 -0.774 0.000 1.193 7 P CA -0.697 61.577 63.100 -1.377 0.000 0.770 7 P CB -1.004 30.184 31.700 -0.853 0.000 0.836 8 P HA 0.181 nan 4.420 nan 0.000 0.271 8 P C -2.383 174.771 177.300 -0.243 0.000 1.220 8 P CA -1.405 61.510 63.100 -0.310 0.000 0.768 8 P CB -0.706 30.904 31.700 -0.150 0.000 0.848 9 P HA 0.307 nan 4.420 nan 0.000 0.277 9 P C -2.523 174.725 177.300 -0.088 0.000 1.240 9 P CA -1.889 61.138 63.100 -0.123 0.000 0.798 9 P CB -0.906 30.737 31.700 -0.094 0.000 0.979 10 P HA 0.183 nan 4.420 nan 0.000 0.275 10 P C 1.141 178.417 177.300 -0.040 0.000 1.227 10 P CA -0.338 62.731 63.100 -0.053 0.000 0.781 10 P CB 0.413 32.083 31.700 -0.049 0.000 0.906 11 I N 0.321 120.873 120.570 -0.030 0.000 2.133 11 I HA -0.120 4.051 4.170 0.001 0.000 0.238 11 I C 1.396 177.499 176.117 -0.023 0.000 1.074 11 I CA 1.326 62.611 61.300 -0.024 0.000 1.342 11 I CB -1.085 36.903 38.000 -0.019 0.000 1.053 11 I HN 0.243 nan 8.210 nan 0.000 0.404 12 A N 0.555 123.362 122.820 -0.021 0.000 3.585 12 A HA 0.159 4.480 4.320 0.001 0.000 0.191 12 A C 0.465 178.035 177.584 -0.023 0.000 1.981 12 A CA 1.031 53.056 52.037 -0.019 0.000 1.145 12 A CB -0.574 18.417 19.000 -0.015 0.000 1.217 12 A HN 0.529 nan 8.150 nan 0.000 0.404 13 D N -0.732 119.655 120.400 -0.022 0.000 3.100 13 D HA 0.151 4.792 4.640 0.001 0.000 0.350 13 D C -0.595 175.691 176.300 -0.024 0.000 1.310 13 D CA -0.293 53.692 54.000 -0.026 0.000 0.741 13 D CB 0.047 40.833 40.800 -0.024 0.000 1.248 13 D HN 0.430 nan 8.370 nan 0.000 0.527 14 E N 0.525 120.712 120.200 -0.023 0.000 2.283 14 E HA 0.479 4.829 4.350 0.001 0.000 0.271 14 E C -2.528 174.058 176.600 -0.022 0.000 1.031 14 E CA -1.826 54.563 56.400 -0.018 0.000 0.868 14 E CB 0.910 30.604 29.700 -0.011 0.000 1.094 14 E HN 0.069 nan 8.360 nan 0.000 0.401 15 P HA 0.185 nan 4.420 nan 0.000 0.276 15 P C -0.428 176.867 177.300 -0.008 0.000 1.244 15 P CA -0.769 62.319 63.100 -0.021 0.000 0.801 15 P CB 0.610 32.299 31.700 -0.019 0.000 1.006 16 L N 1.634 122.851 121.223 -0.011 0.000 2.361 16 L HA 0.267 4.608 4.340 0.001 0.000 0.278 16 L C -0.125 176.778 176.870 0.055 0.000 1.113 16 L CA 0.661 55.515 54.840 0.023 0.000 0.849 16 L CB -0.147 41.916 42.059 0.005 0.000 1.155 16 L HN 0.278 nan 8.230 nan 0.000 0.452 17 T N 5.078 119.682 114.554 0.083 0.000 2.771 17 T HA 0.426 4.777 4.350 0.001 0.000 0.291 17 T C -0.399 174.395 174.700 0.156 0.000 0.954 17 T CA -0.267 61.889 62.100 0.092 0.000 1.045 17 T CB 0.798 69.708 68.868 0.071 0.000 0.917 17 T HN 0.379 nan 8.240 nan 0.000 0.484 18 V N 6.158 126.153 119.914 0.135 0.000 2.334 18 V HA 0.296 4.416 4.120 0.001 0.000 0.281 18 V C 0.333 176.518 176.094 0.153 0.000 1.016 18 V CA -1.068 61.339 62.300 0.179 0.000 0.832 18 V CB 1.049 32.920 31.823 0.080 0.000 0.999 18 V HN 0.788 nan 8.190 nan 0.000 0.439 19 N N 3.308 122.118 118.700 0.184 0.000 2.488 19 N HA 0.355 5.095 4.740 0.001 0.000 0.274 19 N C 0.191 175.807 175.510 0.177 0.000 1.111 19 N CA 0.007 53.148 53.050 0.153 0.000 0.974 19 N CB 2.026 40.592 38.487 0.131 0.000 1.089 19 N HN 0.800 nan 8.380 nan 0.000 0.465 20 T N -1.495 113.169 114.554 0.184 0.000 2.940 20 T HA 0.830 5.181 4.350 0.001 0.000 0.288 20 T C 0.126 174.998 174.700 0.287 0.000 1.045 20 T CA -0.970 61.266 62.100 0.227 0.000 1.018 20 T CB 2.121 71.133 68.868 0.240 0.000 1.151 20 T HN 0.449 nan 8.240 nan 0.000 0.529 21 G N 0.637 109.618 108.800 0.302 0.000 2.682 21 G HA2 0.537 4.497 3.960 0.001 0.000 0.300 21 G HA3 0.537 4.497 3.960 0.001 0.000 0.300 21 G C -1.472 173.604 174.900 0.293 0.000 1.396 21 G CA -0.847 44.456 45.100 0.338 0.000 1.104 21 G HN 0.891 nan 8.290 nan 0.000 0.587 22 I N 1.937 122.684 120.570 0.296 0.000 2.362 22 I HA 0.343 4.514 4.170 0.001 0.000 0.289 22 I C -1.176 175.279 176.117 0.563 0.000 0.994 22 I CA -0.965 60.543 61.300 0.347 0.000 1.158 22 I CB 2.061 40.126 38.000 0.108 0.000 1.315 22 I HN 0.561 nan 8.210 nan 0.000 0.451 23 Y N 7.526 128.035 120.300 0.348 0.000 2.447 23 Y HA 0.492 5.043 4.550 0.001 0.000 0.325 23 Y C -0.554 175.393 175.900 0.078 0.000 0.976 23 Y CA -0.765 57.501 58.100 0.277 0.000 1.280 23 Y CB 0.841 39.495 38.460 0.323 0.000 1.104 23 Y HN 0.383 nan 8.280 nan 0.000 0.486 24 L N 7.457 128.449 121.223 -0.385 0.000 2.513 24 L HA 0.063 4.404 4.340 0.001 0.000 0.272 24 L C 0.672 177.275 176.870 -0.444 0.000 1.187 24 L CA 0.597 55.161 54.840 -0.460 0.000 0.895 24 L CB 0.506 42.217 42.059 -0.580 0.000 1.147 24 L HN 0.776 nan 8.230 nan 0.000 0.483 25 I N 0.379 120.764 120.570 -0.309 0.000 3.039 25 I HA 0.126 4.297 4.170 0.001 0.000 0.270 25 I C 0.555 176.572 176.117 -0.166 0.000 1.150 25 I CA 0.584 61.753 61.300 -0.220 0.000 1.448 25 I CB 0.319 38.157 38.000 -0.269 0.000 1.197 25 I HN 0.575 nan 8.210 nan 0.000 0.450 26 E N -0.099 120.003 120.200 -0.162 0.000 2.340 26 E HA 0.449 4.799 4.350 0.001 0.000 0.273 26 E C -1.706 174.886 176.600 -0.013 0.000 0.891 26 E CA -0.450 55.908 56.400 -0.069 0.000 0.757 26 E CB 2.830 32.495 29.700 -0.058 0.000 1.231 26 E HN -0.051 nan 8.360 nan 0.000 0.439 27 C N 2.508 121.810 119.300 0.002 0.000 2.535 27 C HA 0.791 5.251 4.460 0.001 0.000 0.319 27 C C -1.328 173.673 174.990 0.018 0.000 1.171 27 C CA -0.606 58.392 59.018 -0.034 0.000 1.394 27 C CB -0.181 27.458 27.740 -0.169 0.000 1.990 27 C HN 0.744 nan 8.230 nan 0.000 0.466 28 Y N -0.703 119.483 120.300 -0.190 0.000 2.788 28 Y HA 0.627 5.178 4.550 0.001 0.000 0.335 28 Y C 0.203 176.064 175.900 -0.065 0.000 1.287 28 Y CA -1.126 56.863 58.100 -0.186 0.000 1.068 28 Y CB -0.068 38.276 38.460 -0.193 0.000 1.340 28 Y HN 0.533 nan 8.280 nan 0.000 0.449 29 S N 0.371 116.112 115.700 0.068 0.000 3.447 29 S HA -0.238 4.232 4.470 0.001 0.000 0.371 29 S C -0.441 174.169 174.600 0.017 0.000 0.951 29 S CA 0.826 59.048 58.200 0.036 0.000 1.269 29 S CB -1.415 61.799 63.200 0.023 0.000 0.919 29 S HN 0.755 nan 8.310 nan 0.000 0.516 30 L N 2.158 123.411 121.223 0.050 0.000 2.363 30 L HA 0.220 4.560 4.340 0.001 0.000 0.286 30 L C 0.217 177.182 176.870 0.157 0.000 1.106 30 L CA -0.177 54.692 54.840 0.049 0.000 0.859 30 L CB 0.359 42.323 42.059 -0.159 0.000 1.223 30 L HN 0.185 nan 8.230 nan 0.000 0.446 31 D N 3.865 124.347 120.400 0.136 0.000 2.347 31 D HA 0.020 4.661 4.640 0.001 0.000 0.235 31 D C 0.560 176.984 176.300 0.207 0.000 1.149 31 D CA -0.130 53.962 54.000 0.153 0.000 0.850 31 D CB 1.082 41.939 40.800 0.095 0.000 1.061 31 D HN 0.580 nan 8.370 nan 0.000 0.487 32 D N 3.230 123.798 120.400 0.279 0.000 2.097 32 D HA -0.151 4.489 4.640 0.001 0.000 0.195 32 D C 1.526 177.976 176.300 0.251 0.000 0.989 32 D CA 0.895 55.134 54.000 0.399 0.000 0.827 32 D CB 0.442 41.522 40.800 0.467 0.000 0.966 32 D HN 0.469 nan 8.370 nan 0.000 0.456 33 K N 0.607 121.057 120.400 0.084 0.000 2.032 33 K HA -0.118 4.203 4.320 0.001 0.000 0.209 33 K C 2.071 178.696 176.600 0.043 0.000 1.048 33 K CA 1.291 57.575 56.287 -0.006 0.000 0.927 33 K CB -0.047 32.444 32.500 -0.014 0.000 0.712 33 K HN -0.009 nan 8.250 nan 0.000 0.441 34 A N 0.588 123.452 122.820 0.072 0.000 2.067 34 A HA -0.084 4.237 4.320 0.001 0.000 0.217 34 A C 0.166 177.810 177.584 0.100 0.000 1.156 34 A CA 0.874 52.951 52.037 0.067 0.000 0.683 34 A CB -0.130 18.900 19.000 0.049 0.000 0.808 34 A HN 0.492 nan 8.150 nan 0.000 0.455 35 E N -0.150 120.145 120.200 0.159 0.000 2.320 35 E HA -0.152 4.198 4.350 0.001 0.000 0.234 35 E C 0.008 176.690 176.600 0.137 0.000 1.183 35 E CA 0.603 57.115 56.400 0.186 0.000 0.713 35 E CB -1.923 27.902 29.700 0.208 0.000 1.226 35 E HN 0.819 nan 8.360 nan 0.000 0.382 36 T N -1.790 112.833 114.554 0.115 0.000 2.901 36 T HA 0.811 5.161 4.350 0.001 0.000 0.293 36 T C -0.571 174.192 174.700 0.105 0.000 1.084 36 T CA -0.839 61.297 62.100 0.060 0.000 1.008 36 T CB 1.818 70.673 68.868 -0.022 0.000 1.170 36 T HN 0.379 nan 8.240 nan 0.000 0.509 37 F N -1.225 118.636 119.950 -0.148 0.000 2.631 37 F HA 0.796 5.324 4.527 0.001 0.000 0.308 37 F C -1.270 174.338 175.800 -0.320 0.000 1.097 37 F CA -1.278 56.580 58.000 -0.236 0.000 0.952 37 F CB 1.578 40.416 39.000 -0.270 0.000 1.307 37 F HN 0.642 nan 8.300 nan 0.000 0.450 38 K N 2.301 122.425 120.400 -0.459 0.000 2.138 38 K HA 0.757 5.077 4.320 0.001 0.000 0.263 38 K C -1.526 174.612 176.600 -0.770 0.000 0.965 38 K CA -1.197 54.609 56.287 -0.801 0.000 0.868 38 K CB 2.604 34.400 32.500 -1.173 0.000 1.083 38 K HN 0.626 nan 8.250 nan 0.000 0.443 39 V N 2.275 121.847 119.914 -0.570 0.000 2.876 39 V HA 0.400 4.520 4.120 0.001 0.000 0.312 39 V C -1.497 174.427 176.094 -0.284 0.000 1.085 39 V CA -0.732 61.373 62.300 -0.324 0.000 0.945 39 V CB 2.154 33.849 31.823 -0.213 0.000 1.017 39 V HN 0.809 nan 8.190 nan 0.000 0.428 40 N N 3.579 122.128 118.700 -0.250 0.000 2.504 40 N HA 0.803 5.543 4.740 0.001 0.000 0.280 40 N C -0.968 174.238 175.510 -0.506 0.000 1.052 40 N CA 0.277 53.117 53.050 -0.349 0.000 0.887 40 N CB 2.000 40.409 38.487 -0.129 0.000 1.323 40 N HN 1.028 nan 8.380 nan 0.000 0.509 41 A N 2.183 124.498 122.820 -0.841 0.000 2.588 41 A HA 0.696 5.016 4.320 0.001 0.000 0.290 41 A C -1.755 175.598 177.584 -0.385 0.000 1.136 41 A CA -0.515 51.160 52.037 -0.605 0.000 0.681 41 A CB 0.817 19.532 19.000 -0.475 0.000 1.282 41 A HN 0.377 nan 8.150 nan 0.000 0.421 42 F N 0.143 120.130 119.950 0.061 0.000 2.394 42 F HA 0.588 5.115 4.527 0.000 0.000 0.340 42 F C 0.016 176.044 175.800 0.379 0.000 1.105 42 F CA -0.771 57.353 58.000 0.207 0.000 1.124 42 F CB 1.708 40.827 39.000 0.199 0.000 1.145 42 F HN 0.395 nan 8.300 nan 0.000 0.505 43 L N 4.134 125.754 121.223 0.663 0.000 2.305 43 L HA 0.544 4.885 4.340 0.001 0.000 0.284 43 L C -0.265 176.827 176.870 0.370 0.000 1.013 43 L CA -0.191 54.954 54.840 0.508 0.000 0.819 43 L CB 1.172 43.495 42.059 0.440 0.000 1.227 43 L HN 0.534 nan 8.230 nan 0.000 0.417 44 S N 6.336 122.217 115.700 0.302 0.000 2.451 44 S HA 0.808 5.278 4.470 0.001 0.000 0.301 44 S C -0.828 173.948 174.600 0.293 0.000 1.116 44 S CA -0.692 57.660 58.200 0.253 0.000 1.093 44 S CB 0.792 64.092 63.200 0.167 0.000 1.017 44 S HN 0.628 nan 8.310 nan 0.000 0.482 45 L N 2.759 124.217 121.223 0.391 0.000 2.386 45 L HA 0.735 5.076 4.340 0.001 0.000 0.271 45 L C -0.292 176.817 176.870 0.398 0.000 0.993 45 L CA -0.597 54.476 54.840 0.388 0.000 0.819 45 L CB 2.325 44.586 42.059 0.337 0.000 1.294 45 L HN 0.772 nan 8.230 nan 0.000 0.414 46 S N 2.315 118.236 115.700 0.369 0.000 2.668 46 S HA 0.712 5.183 4.470 0.001 0.000 0.277 46 S C -1.754 173.033 174.600 0.313 0.000 1.170 46 S CA -0.537 57.774 58.200 0.186 0.000 0.994 46 S CB 0.821 64.060 63.200 0.066 0.000 1.051 46 S HN 0.557 nan 8.310 nan 0.000 0.484 47 W N 3.150 124.492 121.300 0.071 0.000 3.062 47 W HA 0.756 5.417 4.660 0.000 0.000 0.336 47 W C -1.366 175.192 176.519 0.065 0.000 1.224 47 W CA -1.096 56.295 57.345 0.076 0.000 1.159 47 W CB 0.644 30.181 29.460 0.128 0.000 1.454 47 W HN 0.608 nan 8.180 nan 0.000 0.569 48 K N 1.811 122.294 120.400 0.139 0.000 2.240 48 K HA 0.287 4.607 4.320 0.001 0.000 0.271 48 K C -1.317 175.357 176.600 0.124 0.000 1.018 48 K CA -0.251 56.050 56.287 0.023 0.000 0.874 48 K CB 1.028 33.539 32.500 0.019 0.000 1.098 48 K HN 0.447 nan 8.250 nan 0.000 0.458 49 D N 3.878 124.308 120.400 0.050 0.000 2.420 49 D HA 0.234 4.875 4.640 0.001 0.000 0.255 49 D C 0.476 176.792 176.300 0.026 0.000 1.185 49 D CA -0.337 53.727 54.000 0.106 0.000 0.904 49 D CB 0.759 41.702 40.800 0.237 0.000 1.102 49 D HN 0.611 nan 8.370 nan 0.000 0.534 50 R N 1.640 122.146 120.500 0.009 0.000 2.105 50 R HA -0.073 4.268 4.340 0.001 0.000 0.239 50 R C 1.682 177.987 176.300 0.008 0.000 1.135 50 R CA 1.187 57.283 56.100 -0.006 0.000 0.967 50 R CB 0.213 30.505 30.300 -0.014 0.000 0.861 50 R HN 0.358 nan 8.270 nan 0.000 0.442 51 R N 0.062 120.571 120.500 0.015 0.000 2.261 51 R HA -0.131 4.209 4.340 0.001 0.000 0.236 51 R C 1.545 177.878 176.300 0.055 0.000 1.141 51 R CA 0.898 57.014 56.100 0.027 0.000 1.001 51 R CB -0.127 30.184 30.300 0.017 0.000 0.866 51 R HN 0.278 nan 8.270 nan 0.000 0.468 52 L N -0.273 120.985 121.223 0.058 0.000 2.616 52 L HA 0.268 4.608 4.340 0.001 0.000 0.229 52 L C 0.873 177.859 176.870 0.194 0.000 1.110 52 L CA -0.554 54.350 54.840 0.107 0.000 0.884 52 L CB 0.094 42.163 42.059 0.017 0.000 1.115 52 L HN 0.037 nan 8.230 nan 0.000 0.481 53 A N 1.274 124.143 122.820 0.082 0.000 2.466 53 A HA 0.373 4.693 4.320 0.001 0.000 0.238 53 A C -0.394 177.258 177.584 0.113 0.000 1.074 53 A CA 0.312 52.339 52.037 -0.017 0.000 0.774 53 A CB -0.107 18.852 19.000 -0.069 0.000 1.015 53 A HN 0.288 nan 8.150 nan 0.000 0.498 54 F N -1.308 118.659 119.950 0.028 0.000 2.668 54 F HA 0.587 5.115 4.527 0.001 0.000 0.309 54 F C -1.002 174.808 175.800 0.016 0.000 1.117 54 F CA -1.633 56.383 58.000 0.027 0.000 0.951 54 F CB 0.995 40.017 39.000 0.037 0.000 1.323 54 F HN 0.478 nan 8.300 nan 0.000 0.451 55 D N 2.685 123.233 120.400 0.247 0.000 2.317 55 D HA 0.429 5.070 4.640 0.001 0.000 0.252 55 D C -1.860 174.597 176.300 0.260 0.000 1.174 55 D CA -2.070 52.023 54.000 0.154 0.000 0.866 55 D CB 1.603 42.460 40.800 0.095 0.000 1.127 55 D HN 0.243 nan 8.370 nan 0.000 0.467 56 P HA -0.155 nan 4.420 nan 0.000 0.218 56 P C 1.253 178.633 177.300 0.133 0.000 1.148 56 P CA 0.595 63.833 63.100 0.230 0.000 0.822 56 P CB 0.180 31.959 31.700 0.132 0.000 0.784 57 V N -0.044 119.923 119.914 0.088 0.000 2.270 57 V HA -0.161 3.960 4.120 0.001 0.000 0.245 57 V C 2.253 178.373 176.094 0.043 0.000 1.043 57 V CA 1.621 63.953 62.300 0.053 0.000 1.014 57 V CB -1.228 30.618 31.823 0.038 0.000 0.645 57 V HN 0.028 nan 8.190 nan 0.000 0.447 58 R N 0.195 120.725 120.500 0.050 0.000 2.323 58 R HA 0.052 4.393 4.340 0.001 0.000 0.198 58 R C 2.107 178.418 176.300 0.018 0.000 0.988 58 R CA 0.971 57.090 56.100 0.033 0.000 1.041 58 R CB -0.066 30.256 30.300 0.037 0.000 0.926 58 R HN 0.550 nan 8.270 nan 0.000 0.476 59 S N -1.185 114.528 115.700 0.021 0.000 2.545 59 S HA 0.128 4.598 4.470 0.001 0.000 0.232 59 S C 1.304 175.880 174.600 -0.041 0.000 1.070 59 S CA 0.483 58.662 58.200 -0.035 0.000 0.923 59 S CB 1.037 64.189 63.200 -0.080 0.000 0.806 59 S HN 0.508 nan 8.310 nan 0.000 0.506 60 G N 1.879 110.677 108.800 -0.002 0.000 2.153 60 G HA2 -0.237 3.724 3.960 0.001 0.000 0.252 60 G HA3 -0.237 3.724 3.960 0.001 0.000 0.252 60 G C 0.115 175.009 174.900 -0.011 0.000 0.994 60 G CA 0.462 45.561 45.100 -0.003 0.000 0.698 60 G HN 1.194 nan 8.290 nan 0.000 0.521 61 V N -4.072 115.834 119.914 -0.012 0.000 2.656 61 V HA 0.754 4.875 4.120 0.001 0.000 0.307 61 V C 1.039 177.185 176.094 0.086 0.000 1.051 61 V CA -0.810 61.479 62.300 -0.017 0.000 0.893 61 V CB 1.625 33.378 31.823 -0.117 0.000 0.999 61 V HN 0.116 nan 8.190 nan 0.000 0.426 62 R N 2.343 122.899 120.500 0.093 0.000 2.200 62 R HA 0.391 4.732 4.340 0.001 0.000 0.208 62 R C 0.257 176.695 176.300 0.231 0.000 1.033 62 R CA 0.822 57.008 56.100 0.145 0.000 1.000 62 R CB 0.718 31.062 30.300 0.074 0.000 0.906 62 R HN 0.602 nan 8.270 nan 0.000 0.462 63 V N 0.141 120.165 119.914 0.182 0.000 3.181 63 V HA 0.375 4.495 4.120 0.001 0.000 0.308 63 V C -1.511 174.613 176.094 0.050 0.000 1.214 63 V CA -0.955 61.471 62.300 0.210 0.000 1.053 63 V CB 2.641 34.525 31.823 0.102 0.000 1.069 63 V HN -0.052 nan 8.190 nan 0.000 0.441 64 K N 1.655 122.097 120.400 0.070 0.000 2.482 64 K HA 0.567 4.887 4.320 0.001 0.000 0.251 64 K C -1.262 175.313 176.600 -0.042 0.000 0.936 64 K CA -0.549 55.670 56.287 -0.114 0.000 0.791 64 K CB 2.229 34.612 32.500 -0.194 0.000 1.213 64 K HN 0.724 nan 8.250 nan 0.000 0.428 65 T N 2.209 116.654 114.554 -0.181 0.000 2.875 65 T HA 0.470 4.820 4.350 0.001 0.000 0.284 65 T C -1.017 173.534 174.700 -0.248 0.000 0.995 65 T CA -0.210 61.832 62.100 -0.096 0.000 1.060 65 T CB 0.348 69.171 68.868 -0.074 0.000 0.967 65 T HN 0.281 nan 8.240 nan 0.000 0.476 66 Y N 0.378 120.697 120.300 0.031 0.000 2.545 66 Y HA 0.389 4.939 4.550 0.001 0.000 0.348 66 Y C 0.373 176.308 175.900 0.060 0.000 1.002 66 Y CA -1.209 56.921 58.100 0.050 0.000 1.039 66 Y CB 1.534 40.042 38.460 0.080 0.000 1.271 66 Y HN 0.432 nan 8.280 nan 0.000 0.467 67 E N 3.262 123.605 120.200 0.238 0.000 2.249 67 E HA 0.191 4.541 4.350 0.001 0.000 0.280 67 E C -1.866 174.842 176.600 0.180 0.000 1.016 67 E CA -1.835 54.661 56.400 0.161 0.000 0.830 67 E CB 1.359 31.126 29.700 0.110 0.000 1.081 67 E HN 0.377 nan 8.360 nan 0.000 0.395 68 P HA -0.284 nan 4.420 nan 0.000 0.219 68 P C 1.071 178.437 177.300 0.109 0.000 1.161 68 P CA 1.715 64.908 63.100 0.155 0.000 0.909 68 P CB 0.217 32.001 31.700 0.141 0.000 0.793 69 E N -0.258 119.998 120.200 0.092 0.000 2.204 69 E HA -0.147 4.204 4.350 0.001 0.000 0.195 69 E C 1.943 178.598 176.600 0.092 0.000 0.990 69 E CA 1.604 58.048 56.400 0.073 0.000 0.821 69 E CB -1.309 28.429 29.700 0.063 0.000 0.750 69 E HN 0.244 nan 8.360 nan 0.000 0.477 70 A N 2.052 124.949 122.820 0.129 0.000 1.969 70 A HA 0.098 4.418 4.320 0.001 0.000 0.218 70 A C 1.736 179.391 177.584 0.119 0.000 1.169 70 A CA 1.158 53.291 52.037 0.160 0.000 0.635 70 A CB -0.552 18.614 19.000 0.276 0.000 0.810 70 A HN 0.443 nan 8.150 nan 0.000 0.445 71 I N -7.258 113.367 120.570 0.091 0.000 2.957 71 I HA 0.651 4.821 4.170 0.001 0.000 0.310 71 I C -0.467 175.735 176.117 0.143 0.000 1.063 71 I CA -1.418 59.924 61.300 0.069 0.000 1.033 71 I CB 1.345 39.299 38.000 -0.077 0.000 1.230 71 I HN 0.213 nan 8.210 nan 0.000 0.447 72 W N 5.122 126.445 121.300 0.039 0.000 2.356 72 W HA 0.632 5.293 4.660 0.001 0.000 0.311 72 W C -1.356 175.160 176.519 -0.004 0.000 1.328 72 W CA -0.159 57.186 57.345 -0.000 0.000 1.251 72 W CB 0.569 30.016 29.460 -0.020 0.000 1.280 72 W HN 0.347 nan 8.180 nan 0.000 0.524 73 I N 9.754 129.780 120.570 -0.907 0.000 2.465 73 I HA 0.300 4.471 4.170 0.001 0.000 0.291 73 I C -1.613 173.412 176.117 -1.820 0.000 1.014 73 I CA -2.426 58.178 61.300 -1.161 0.000 1.093 73 I CB 1.855 39.521 38.000 -0.558 0.000 1.267 73 I HN 0.273 nan 8.210 nan 0.000 0.431 74 P HA 0.085 nan 4.420 nan 0.000 0.271 74 P C -0.837 175.983 177.300 -0.799 0.000 1.216 74 P CA -0.230 62.053 63.100 -1.361 0.000 0.776 74 P CB 0.537 31.662 31.700 -0.959 0.000 0.881 75 E N 2.437 122.317 120.200 -0.534 0.000 1.814 75 E HA 0.165 4.515 4.350 0.001 0.000 0.264 75 E C -0.059 176.362 176.600 -0.298 0.000 1.179 75 E CA -0.267 55.919 56.400 -0.358 0.000 0.972 75 E CB -0.072 29.483 29.700 -0.242 0.000 1.077 75 E HN 0.297 nan 8.360 nan 0.000 0.417 76 I N 3.339 123.710 120.570 -0.331 0.000 2.365 76 I HA 0.300 4.470 4.170 0.001 0.000 0.291 76 I C 0.587 176.511 176.117 -0.321 0.000 1.004 76 I CA -0.180 60.930 61.300 -0.316 0.000 1.311 76 I CB 0.869 38.665 38.000 -0.341 0.000 1.401 76 I HN 0.350 nan 8.210 nan 0.000 0.491 77 R N 4.432 124.745 120.500 -0.311 0.000 2.867 77 R HA 0.633 4.973 4.340 0.001 0.000 0.268 77 R C -1.371 174.715 176.300 -0.357 0.000 1.014 77 R CA -0.762 55.184 56.100 -0.256 0.000 0.946 77 R CB 2.016 32.254 30.300 -0.103 0.000 1.208 77 R HN 0.206 nan 8.270 nan 0.000 0.477 78 F N 0.045 119.959 119.950 -0.061 0.000 2.421 78 F HA 0.224 4.751 4.527 0.000 0.000 0.337 78 F C 1.329 177.149 175.800 0.034 0.000 1.105 78 F CA -0.618 57.371 58.000 -0.018 0.000 1.049 78 F CB 1.490 40.448 39.000 -0.069 0.000 1.139 78 F HN 0.198 nan 8.300 nan 0.000 0.479 79 V N 1.255 121.333 119.914 0.273 0.000 2.273 79 V HA -0.201 3.919 4.120 0.001 0.000 0.242 79 V C 1.400 177.605 176.094 0.184 0.000 1.035 79 V CA 1.311 63.728 62.300 0.196 0.000 1.013 79 V CB -0.436 31.491 31.823 0.172 0.000 0.652 79 V HN 0.808 nan 8.190 nan 0.000 0.452 80 N N 2.174 121.024 118.700 0.251 0.000 3.091 80 N HA 0.104 4.845 4.740 0.001 0.000 0.301 80 N C -0.410 175.145 175.510 0.075 0.000 1.325 80 N CA 0.135 53.293 53.050 0.180 0.000 1.143 80 N CB 0.205 38.855 38.487 0.271 0.000 1.450 80 N HN 0.460 nan 8.380 nan 0.000 0.542 81 V N -3.427 116.520 119.914 0.055 0.000 2.815 81 V HA 0.418 4.539 4.120 0.001 0.000 0.314 81 V C 1.032 177.117 176.094 -0.015 0.000 1.064 81 V CA -0.899 61.387 62.300 -0.023 0.000 0.952 81 V CB 2.249 34.049 31.823 -0.038 0.000 1.020 81 V HN 0.009 nan 8.190 nan 0.000 0.439 82 E N 2.209 122.380 120.200 -0.047 0.000 2.015 82 E HA -0.033 4.318 4.350 0.001 0.000 0.191 82 E C -0.064 176.527 176.600 -0.015 0.000 0.991 82 E CA 1.514 57.896 56.400 -0.031 0.000 0.802 82 E CB 0.105 29.777 29.700 -0.048 0.000 0.759 82 E HN 0.869 nan 8.360 nan 0.000 0.447 83 N N -1.073 117.615 118.700 -0.020 0.000 2.312 83 N HA 0.384 5.124 4.740 0.001 0.000 0.296 83 N C -1.245 174.269 175.510 0.007 0.000 1.193 83 N CA -0.373 52.675 53.050 -0.003 0.000 0.773 83 N CB 1.672 40.157 38.487 -0.003 0.000 1.435 83 N HN 0.084 nan 8.380 nan 0.000 0.484 84 A N 0.977 123.812 122.820 0.024 0.000 2.566 84 A HA 0.104 4.424 4.320 0.001 0.000 0.245 84 A C 0.402 178.016 177.584 0.050 0.000 1.056 84 A CA -0.007 52.057 52.037 0.046 0.000 0.757 84 A CB -0.372 18.651 19.000 0.039 0.000 0.979 84 A HN 0.774 nan 8.150 nan 0.000 0.508 85 R N 2.405 122.950 120.500 0.075 0.000 2.678 85 R HA 0.064 4.405 4.340 0.001 0.000 0.264 85 R C -1.342 175.029 176.300 0.118 0.000 0.995 85 R CA 0.210 56.364 56.100 0.091 0.000 1.098 85 R CB 0.150 30.518 30.300 0.114 0.000 0.949 85 R HN 0.537 nan 8.270 nan 0.000 0.422 86 D N 1.484 121.961 120.400 0.128 0.000 2.380 86 D HA 0.321 4.961 4.640 0.001 0.000 0.230 86 D C -0.547 175.855 176.300 0.170 0.000 1.154 86 D CA 0.075 54.143 54.000 0.114 0.000 0.859 86 D CB 1.478 42.323 40.800 0.075 0.000 1.045 86 D HN 0.676 nan 8.370 nan 0.000 0.495 87 A N 2.514 125.433 122.820 0.166 0.000 2.350 87 A HA 0.557 4.877 4.320 0.001 0.000 0.324 87 A C -0.691 176.984 177.584 0.151 0.000 1.118 87 A CA -0.777 51.383 52.037 0.205 0.000 0.783 87 A CB 1.275 20.413 19.000 0.230 0.000 1.236 87 A HN 0.240 nan 8.150 nan 0.000 0.457 88 D N 1.271 121.761 120.400 0.150 0.000 2.481 88 D HA 0.402 5.043 4.640 0.001 0.000 0.246 88 D C -0.617 175.740 176.300 0.095 0.000 1.109 88 D CA -0.068 53.997 54.000 0.107 0.000 0.845 88 D CB 1.886 42.739 40.800 0.089 0.000 1.160 88 D HN 0.186 nan 8.370 nan 0.000 0.534 89 V N 3.481 123.433 119.914 0.063 0.000 2.446 89 V HA 0.009 4.130 4.120 0.001 0.000 0.276 89 V C 1.531 177.603 176.094 -0.037 0.000 1.030 89 V CA -0.015 62.268 62.300 -0.028 0.000 1.033 89 V CB 1.146 32.975 31.823 0.011 0.000 0.993 89 V HN 0.425 nan 8.190 nan 0.000 0.477 90 V N 3.754 123.619 119.914 -0.082 0.000 2.379 90 V HA 0.059 4.179 4.120 0.001 0.000 0.243 90 V C 0.609 176.654 176.094 -0.082 0.000 1.035 90 V CA 1.638 63.912 62.300 -0.042 0.000 1.035 90 V CB -0.112 31.700 31.823 -0.018 0.000 0.673 90 V HN 1.082 nan 8.190 nan 0.000 0.457 91 D N -2.106 118.202 120.400 -0.153 0.000 2.706 91 D HA 0.408 5.049 4.640 0.001 0.000 0.225 91 D C -1.469 174.768 176.300 -0.106 0.000 1.241 91 D CA -0.432 53.505 54.000 -0.105 0.000 0.784 91 D CB 1.387 42.130 40.800 -0.095 0.000 1.521 91 D HN 0.083 nan 8.370 nan 0.000 0.461 92 I N 2.363 122.936 120.570 0.005 0.000 2.468 92 I HA 0.403 4.573 4.170 0.001 0.000 0.284 92 I C -0.645 175.536 176.117 0.105 0.000 1.038 92 I CA -0.504 60.852 61.300 0.093 0.000 1.083 92 I CB 1.890 40.016 38.000 0.209 0.000 1.223 92 I HN 0.206 nan 8.210 nan 0.000 0.443 93 S N 4.628 120.367 115.700 0.066 0.000 2.513 93 S HA 0.688 5.158 4.470 0.001 0.000 0.299 93 S C -0.538 174.108 174.600 0.077 0.000 1.087 93 S CA -0.570 57.675 58.200 0.074 0.000 1.012 93 S CB 2.368 65.583 63.200 0.025 0.000 1.044 93 S HN 0.266 nan 8.310 nan 0.000 0.485 94 V N 3.449 123.465 119.914 0.171 0.000 2.407 94 V HA 0.478 4.599 4.120 0.001 0.000 0.291 94 V C 0.329 176.563 176.094 0.233 0.000 1.018 94 V CA -0.797 61.615 62.300 0.188 0.000 0.842 94 V CB 1.471 33.498 31.823 0.339 0.000 0.996 94 V HN 0.973 nan 8.190 nan 0.000 0.426 95 S N 5.203 120.937 115.700 0.056 0.000 2.645 95 S HA 0.418 4.888 4.470 0.001 0.000 0.266 95 S C -1.742 172.658 174.600 -0.334 0.000 1.258 95 S CA -1.103 57.083 58.200 -0.023 0.000 0.990 95 S CB 1.214 64.377 63.200 -0.063 0.000 0.967 95 S HN 0.481 nan 8.310 nan 0.000 0.556 96 P HA -0.136 nan 4.420 nan 0.000 0.216 96 P C 0.945 177.838 177.300 -0.679 0.000 1.150 96 P CA 1.457 63.881 63.100 -1.127 0.000 0.843 96 P CB -0.188 31.164 31.700 -0.579 0.000 0.787 97 D N -1.382 118.809 120.400 -0.349 0.000 2.363 97 D HA -0.003 4.638 4.640 0.001 0.000 0.226 97 D C 1.181 177.382 176.300 -0.165 0.000 1.020 97 D CA 0.840 54.714 54.000 -0.211 0.000 0.892 97 D CB -0.864 39.854 40.800 -0.135 0.000 0.900 97 D HN 0.234 nan 8.370 nan 0.000 0.531 98 G N 0.161 108.847 108.800 -0.189 0.000 2.137 98 G HA2 -0.242 3.719 3.960 0.001 0.000 0.237 98 G HA3 -0.242 3.719 3.960 0.001 0.000 0.237 98 G C 0.174 174.997 174.900 -0.130 0.000 1.002 98 G CA 0.241 45.277 45.100 -0.106 0.000 0.702 98 G HN 0.410 nan 8.290 nan 0.000 0.515 99 T N 0.959 115.425 114.554 -0.146 0.000 2.761 99 T HA 0.472 4.823 4.350 0.001 0.000 0.296 99 T C 0.691 175.240 174.700 -0.252 0.000 0.934 99 T CA -0.061 61.930 62.100 -0.182 0.000 1.091 99 T CB 1.771 70.564 68.868 -0.125 0.000 0.896 99 T HN 0.476 nan 8.240 nan 0.000 0.515 100 V N 5.071 124.686 119.914 -0.499 0.000 2.481 100 V HA 0.359 4.479 4.120 0.001 0.000 0.286 100 V C 0.207 175.986 176.094 -0.525 0.000 1.042 100 V CA -0.727 61.190 62.300 -0.639 0.000 0.928 100 V CB 1.420 32.549 31.823 -1.158 0.000 0.986 100 V HN 0.768 nan 8.190 nan 0.000 0.462 101 Q N 3.441 123.088 119.800 -0.255 0.000 2.401 101 Q HA 0.372 4.713 4.340 0.001 0.000 0.260 101 Q C -1.610 174.395 176.000 0.009 0.000 1.034 101 Q CA -0.463 55.284 55.803 -0.095 0.000 0.737 101 Q CB 2.414 31.117 28.738 -0.058 0.000 1.227 101 Q HN 0.811 nan 8.270 nan 0.000 0.488 102 Y N 3.040 123.322 120.300 -0.030 0.000 2.342 102 Y HA 0.592 5.142 4.550 0.000 0.000 0.334 102 Y C -1.564 174.377 175.900 0.068 0.000 1.067 102 Y CA -0.938 57.209 58.100 0.079 0.000 1.128 102 Y CB 0.982 39.601 38.460 0.265 0.000 1.200 102 Y HN 0.561 nan 8.280 nan 0.000 0.464 103 L N 6.409 127.329 121.223 -0.506 0.000 2.470 103 L HA 0.470 4.811 4.340 0.001 0.000 0.268 103 L C -1.636 174.939 176.870 -0.492 0.000 0.964 103 L CA -0.280 54.332 54.840 -0.380 0.000 0.839 103 L CB 1.971 43.842 42.059 -0.313 0.000 1.276 103 L HN 0.816 nan 8.230 nan 0.000 0.403 104 E N 3.606 123.710 120.200 -0.160 0.000 2.343 104 E HA 0.611 4.961 4.350 0.001 0.000 0.270 104 E C -1.274 175.553 176.600 0.377 0.000 0.895 104 E CA -1.109 55.327 56.400 0.059 0.000 0.767 104 E CB 2.031 31.830 29.700 0.164 0.000 1.248 104 E HN 0.500 nan 8.360 nan 0.000 0.440 105 R N 2.160 122.867 120.500 0.345 0.000 2.338 105 R HA 0.465 4.806 4.340 0.001 0.000 0.317 105 R C -1.341 175.097 176.300 0.230 0.000 0.968 105 R CA -0.605 55.665 56.100 0.283 0.000 0.849 105 R CB 0.676 31.063 30.300 0.145 0.000 1.128 105 R HN 0.617 nan 8.270 nan 0.000 0.448 106 F N 0.657 120.662 119.950 0.092 0.000 2.631 106 F HA 0.731 5.258 4.527 0.000 0.000 0.328 106 F C -1.152 174.638 175.800 -0.017 0.000 1.067 106 F CA -0.973 57.062 58.000 0.059 0.000 0.969 106 F CB 1.879 40.951 39.000 0.119 0.000 1.332 106 F HN 0.382 nan 8.300 nan 0.000 0.490 107 S N 1.216 116.933 115.700 0.030 0.000 2.575 107 S HA 0.946 5.416 4.470 0.001 0.000 0.278 107 S C -1.137 173.489 174.600 0.044 0.000 1.139 107 S CA -0.221 57.934 58.200 -0.073 0.000 0.954 107 S CB 1.188 64.370 63.200 -0.030 0.000 1.054 107 S HN 1.723 nan 8.310 nan 0.000 0.483 108 A N 2.148 124.921 122.820 -0.079 0.000 2.606 108 A HA 0.827 5.147 4.320 0.001 0.000 0.293 108 A C -0.944 176.460 177.584 -0.300 0.000 1.082 108 A CA -0.933 51.010 52.037 -0.157 0.000 0.685 108 A CB 1.576 20.430 19.000 -0.243 0.000 1.284 108 A HN 0.857 nan 8.150 nan 0.000 0.408 109 R N 1.442 121.778 120.500 -0.273 0.000 2.239 109 R HA 0.534 4.874 4.340 0.001 0.000 0.332 109 R C -1.276 174.809 176.300 -0.359 0.000 0.988 109 R CA -0.237 55.665 56.100 -0.329 0.000 0.859 109 R CB 0.677 30.855 30.300 -0.204 0.000 1.148 109 R HN 0.548 nan 8.270 nan 0.000 0.482 110 V N 5.896 125.444 119.914 -0.610 0.000 2.498 110 V HA 0.203 4.323 4.120 0.001 0.000 0.279 110 V C 0.010 175.900 176.094 -0.340 0.000 1.048 110 V CA -0.788 61.163 62.300 -0.581 0.000 0.967 110 V CB 1.274 32.460 31.823 -1.062 0.000 0.988 110 V HN 0.574 nan 8.190 nan 0.000 0.473 111 L N 4.648 125.809 121.223 -0.104 0.000 2.255 111 L HA 0.681 5.021 4.340 0.001 0.000 0.289 111 L C 0.048 176.990 176.870 0.121 0.000 1.046 111 L CA 0.793 55.642 54.840 0.017 0.000 0.816 111 L CB 1.274 43.350 42.059 0.029 0.000 1.197 111 L HN 0.682 nan 8.230 nan 0.000 0.427 112 S N 6.905 122.715 115.700 0.183 0.000 2.733 112 S HA 0.645 5.115 4.470 0.001 0.000 0.294 112 S C -2.742 171.964 174.600 0.177 0.000 1.149 112 S CA -1.173 57.169 58.200 0.235 0.000 1.034 112 S CB 1.205 64.606 63.200 0.335 0.000 1.015 112 S HN 0.565 nan 8.310 nan 0.000 0.486 113 P HA 0.276 nan 4.420 nan 0.000 0.269 113 P C -1.029 176.326 177.300 0.092 0.000 1.215 113 P CA -0.323 62.863 63.100 0.143 0.000 0.780 113 P CB 0.525 32.308 31.700 0.139 0.000 0.898 114 L N 1.320 122.579 121.223 0.060 0.000 2.342 114 L HA 0.446 4.786 4.340 0.001 0.000 0.271 114 L C 0.356 177.126 176.870 -0.166 0.000 1.008 114 L CA -0.781 53.965 54.840 -0.157 0.000 0.818 114 L CB 1.653 43.454 42.059 -0.430 0.000 1.296 114 L HN 0.237 nan 8.230 nan 0.000 0.427 115 D N 1.099 121.382 120.400 -0.194 0.000 2.428 115 D HA 0.228 4.868 4.640 0.001 0.000 0.221 115 D C 0.225 176.479 176.300 -0.076 0.000 1.123 115 D CA -0.207 53.750 54.000 -0.071 0.000 0.869 115 D CB 0.714 41.462 40.800 -0.086 0.000 1.032 115 D HN 0.260 nan 8.370 nan 0.000 0.506 116 F N 2.050 122.221 119.950 0.367 0.000 2.811 116 F HA 0.170 4.697 4.527 0.001 0.000 0.301 116 F C 2.278 178.318 175.800 0.401 0.000 1.151 116 F CA -0.037 58.183 58.000 0.367 0.000 1.412 116 F CB 0.042 39.189 39.000 0.246 0.000 1.113 116 F HN 0.257 nan 8.300 nan 0.000 0.579 117 R N 0.405 121.158 120.500 0.421 0.000 2.119 117 R HA -0.159 4.182 4.340 0.001 0.000 0.246 117 R C 1.509 178.008 176.300 0.332 0.000 1.146 117 R CA 1.566 57.877 56.100 0.352 0.000 0.962 117 R CB -0.189 30.138 30.300 0.046 0.000 0.863 117 R HN 0.221 nan 8.270 nan 0.000 0.442 118 R N -0.879 119.738 120.500 0.195 0.000 2.466 118 R HA 0.064 4.404 4.340 0.001 0.000 0.279 118 R C -0.508 175.986 176.300 0.324 0.000 0.976 118 R CA -0.373 55.795 56.100 0.114 0.000 1.081 118 R CB 0.261 30.512 30.300 -0.082 0.000 1.215 118 R HN 0.156 nan 8.270 nan 0.000 0.546 119 Y N 3.507 123.929 120.300 0.203 0.000 2.712 119 Y HA -0.015 4.535 4.550 0.001 0.000 0.333 119 Y C -1.579 174.314 175.900 -0.011 0.000 1.225 119 Y CA -1.479 56.673 58.100 0.087 0.000 1.499 119 Y CB 0.811 39.395 38.460 0.207 0.000 1.288 119 Y HN -0.003 nan 8.280 nan 0.000 0.575 120 P HA 0.053 nan 4.420 nan 0.000 0.258 120 P C -0.382 176.316 177.300 -1.003 0.000 1.416 120 P CA 0.500 62.643 63.100 -1.596 0.000 0.927 120 P CB -0.311 29.904 31.700 -2.476 0.000 1.444 121 F N 0.784 120.640 119.950 -0.158 0.000 2.660 121 F HA 0.134 4.662 4.527 0.001 0.000 0.297 121 F C 1.168 177.012 175.800 0.074 0.000 1.132 121 F CA -0.904 57.054 58.000 -0.070 0.000 1.372 121 F CB -0.349 38.570 39.000 -0.136 0.000 1.003 121 F HN -0.048 nan 8.300 nan 0.000 0.524 122 D N -0.540 119.942 120.400 0.137 0.000 2.354 122 D HA 0.274 4.914 4.640 0.001 0.000 0.247 122 D C -0.233 176.178 176.300 0.184 0.000 1.138 122 D CA -0.141 53.959 54.000 0.167 0.000 0.958 122 D CB 1.783 42.683 40.800 0.166 0.000 1.144 122 D HN -0.090 nan 8.370 nan 0.000 0.458 123 S N -0.058 115.754 115.700 0.186 0.000 2.566 123 S HA 0.420 4.890 4.470 0.001 0.000 0.298 123 S C -0.678 174.010 174.600 0.146 0.000 1.083 123 S CA -0.792 57.532 58.200 0.206 0.000 0.978 123 S CB 1.958 65.241 63.200 0.139 0.000 1.073 123 S HN 0.398 nan 8.310 nan 0.000 0.491 124 Q N 0.792 120.653 119.800 0.101 0.000 2.456 124 Q HA 0.526 4.866 4.340 0.001 0.000 0.283 124 Q C -1.264 174.671 176.000 -0.108 0.000 1.084 124 Q CA -0.643 55.136 55.803 -0.040 0.000 0.801 124 Q CB 2.046 30.685 28.738 -0.166 0.000 1.434 124 Q HN 0.594 nan 8.270 nan 0.000 0.419 125 T N 1.678 116.150 114.554 -0.135 0.000 2.912 125 T HA 0.490 4.840 4.350 0.001 0.000 0.326 125 T C 0.131 174.612 174.700 -0.365 0.000 1.080 125 T CA -0.412 61.551 62.100 -0.230 0.000 1.000 125 T CB 0.113 68.882 68.868 -0.164 0.000 1.008 125 T HN 0.226 nan 8.240 nan 0.000 0.473 126 L N 4.015 124.988 121.223 -0.418 0.000 2.395 126 L HA 0.472 4.812 4.340 0.001 0.000 0.269 126 L C 0.569 177.199 176.870 -0.400 0.000 1.133 126 L CA -0.745 53.869 54.840 -0.377 0.000 0.812 126 L CB 0.465 42.081 42.059 -0.739 0.000 1.125 126 L HN 0.517 nan 8.230 nan 0.000 0.452 127 H N 3.362 122.454 119.070 0.037 0.000 2.622 127 H HA 0.564 5.120 4.556 0.001 0.000 0.363 127 H C -0.783 174.530 175.328 -0.025 0.000 1.151 127 H CA -0.586 55.397 56.048 -0.110 0.000 1.184 127 H CB 2.762 32.258 29.762 -0.443 0.000 1.643 127 H HN 0.404 nan 8.280 nan 0.000 0.531 128 I N 3.191 123.805 120.570 0.074 0.000 2.476 128 I HA 0.114 4.284 4.170 0.001 0.000 0.281 128 I C -1.125 175.096 176.117 0.173 0.000 1.040 128 I CA -0.580 60.843 61.300 0.205 0.000 1.094 128 I CB 0.954 39.165 38.000 0.352 0.000 1.219 128 I HN 0.364 nan 8.210 nan 0.000 0.450 129 Y N 6.347 126.871 120.300 0.373 0.000 2.404 129 Y HA 0.436 4.986 4.550 0.001 0.000 0.344 129 Y C 0.148 176.177 175.900 0.215 0.000 0.970 129 Y CA -0.518 57.752 58.100 0.283 0.000 1.180 129 Y CB 0.879 39.452 38.460 0.188 0.000 1.138 129 Y HN 0.342 nan 8.280 nan 0.000 0.510 130 L N 5.234 126.631 121.223 0.291 0.000 2.326 130 L HA 0.491 4.832 4.340 0.001 0.000 0.278 130 L C -0.337 176.553 176.870 0.033 0.000 1.092 130 L CA -0.437 54.400 54.840 -0.005 0.000 0.810 130 L CB 1.318 43.383 42.059 0.008 0.000 1.153 130 L HN 0.633 nan 8.230 nan 0.000 0.439 131 I N 2.591 123.113 120.570 -0.080 0.000 2.769 131 I HA 0.542 4.712 4.170 0.001 0.000 0.298 131 I C -1.469 174.582 176.117 -0.111 0.000 1.128 131 I CA -0.591 60.684 61.300 -0.042 0.000 1.031 131 I CB 2.683 40.694 38.000 0.018 0.000 1.235 131 I HN 0.252 nan 8.210 nan 0.000 0.423 132 V N 6.912 126.762 119.914 -0.106 0.000 2.668 132 V HA 0.537 4.657 4.120 0.001 0.000 0.304 132 V C -0.860 175.155 176.094 -0.131 0.000 1.071 132 V CA -0.509 61.715 62.300 -0.126 0.000 0.894 132 V CB 2.056 33.803 31.823 -0.127 0.000 1.008 132 V HN 0.792 nan 8.190 nan 0.000 0.425 133 R N 4.196 124.625 120.500 -0.118 0.000 2.312 133 R HA 0.595 4.936 4.340 0.001 0.000 0.311 133 R C -0.213 176.037 176.300 -0.085 0.000 1.004 133 R CA -0.257 55.774 56.100 -0.115 0.000 0.902 133 R CB 1.350 31.595 30.300 -0.093 0.000 1.073 133 R HN 0.747 nan 8.270 nan 0.000 0.457 134 S N 3.093 118.738 115.700 -0.091 0.000 2.549 134 S HA 0.139 4.609 4.470 0.001 0.000 0.279 134 S C 0.279 174.852 174.600 -0.045 0.000 1.321 134 S CA -0.803 57.359 58.200 -0.064 0.000 1.054 134 S CB 1.072 64.226 63.200 -0.077 0.000 0.899 134 S HN 0.488 nan 8.310 nan 0.000 0.497 135 V N 0.898 120.796 119.914 -0.027 0.000 3.336 135 V HA 0.338 4.459 4.120 0.001 0.000 0.304 135 V C 1.276 177.347 176.094 -0.039 0.000 1.073 135 V CA -0.433 61.855 62.300 -0.021 0.000 1.074 135 V CB 0.495 32.318 31.823 0.001 0.000 1.161 135 V HN 0.795 nan 8.190 nan 0.000 0.460 136 D N 1.065 121.443 120.400 -0.036 0.000 2.097 136 D HA -0.172 4.468 4.640 0.001 0.000 0.197 136 D C 1.954 178.224 176.300 -0.051 0.000 0.984 136 D CA 2.317 56.294 54.000 -0.039 0.000 0.826 136 D CB -0.318 40.463 40.800 -0.031 0.000 0.973 136 D HN 0.929 nan 8.370 nan 0.000 0.460 137 T N -1.926 112.589 114.554 -0.065 0.000 2.833 137 T HA -0.151 4.199 4.350 0.001 0.000 0.269 137 T C 1.212 175.858 174.700 -0.089 0.000 1.054 137 T CA 1.112 63.163 62.100 -0.082 0.000 1.135 137 T CB -0.302 68.502 68.868 -0.107 0.000 0.869 137 T HN 0.465 nan 8.240 nan 0.000 0.466 138 R N -0.412 120.032 120.500 -0.094 0.000 2.712 138 R HA 0.435 4.776 4.340 0.001 0.000 0.272 138 R C -2.166 174.090 176.300 -0.073 0.000 1.032 138 R CA -1.012 55.035 56.100 -0.088 0.000 0.874 138 R CB 0.624 30.858 30.300 -0.109 0.000 1.256 138 R HN -0.153 nan 8.270 nan 0.000 0.468 139 N N 1.223 119.886 118.700 -0.062 0.000 2.472 139 N HA 0.376 5.116 4.740 0.001 0.000 0.277 139 N C -0.595 174.888 175.510 -0.045 0.000 1.081 139 N CA -0.292 52.725 53.050 -0.054 0.000 0.973 139 N CB 0.909 39.365 38.487 -0.051 0.000 1.105 139 N HN 0.426 nan 8.380 nan 0.000 0.470 140 I N 0.937 121.482 120.570 -0.041 0.000 2.354 140 I HA 0.378 4.548 4.170 0.001 0.000 0.292 140 I C -0.257 175.840 176.117 -0.033 0.000 0.989 140 I CA -0.955 60.332 61.300 -0.022 0.000 1.188 140 I CB 1.483 39.484 38.000 0.002 0.000 1.342 140 I HN -0.072 nan 8.210 nan 0.000 0.457 141 V N 7.096 127.003 119.914 -0.011 0.000 2.540 141 V HA 0.451 4.571 4.120 0.001 0.000 0.302 141 V C 0.081 176.184 176.094 0.015 0.000 1.035 141 V CA -0.574 61.722 62.300 -0.007 0.000 0.873 141 V CB 2.373 34.194 31.823 -0.003 0.000 0.992 141 V HN 0.519 nan 8.190 nan 0.000 0.428 142 L N 4.207 125.439 121.223 0.015 0.000 2.399 142 L HA 0.843 5.183 4.340 0.001 0.000 0.266 142 L C 0.246 177.146 176.870 0.050 0.000 1.114 142 L CA -0.188 54.675 54.840 0.039 0.000 0.804 142 L CB 1.523 43.608 42.059 0.043 0.000 1.146 142 L HN 0.752 nan 8.230 nan 0.000 0.451 143 A N 2.040 124.902 122.820 0.070 0.000 2.515 143 A HA 0.700 5.020 4.320 0.001 0.000 0.298 143 A C -1.184 176.448 177.584 0.080 0.000 1.059 143 A CA -0.473 51.601 52.037 0.062 0.000 0.698 143 A CB 1.820 20.857 19.000 0.062 0.000 1.289 143 A HN 0.320 nan 8.150 nan 0.000 0.404 144 V N 2.118 122.061 119.914 0.048 0.000 2.383 144 V HA 0.315 4.435 4.120 0.001 0.000 0.275 144 V C -0.459 175.676 176.094 0.068 0.000 1.036 144 V CA -0.276 62.056 62.300 0.054 0.000 0.889 144 V CB 1.412 33.202 31.823 -0.055 0.000 0.985 144 V HN 0.863 nan 8.190 nan 0.000 0.459 145 D N 4.494 124.959 120.400 0.109 0.000 2.456 145 D HA 0.261 4.901 4.640 0.001 0.000 0.219 145 D C 1.046 177.406 176.300 0.101 0.000 1.126 145 D CA -0.224 53.832 54.000 0.094 0.000 0.890 145 D CB 1.004 41.866 40.800 0.102 0.000 1.025 145 D HN 0.434 nan 8.370 nan 0.000 0.511 146 L N 2.457 123.721 121.223 0.068 0.000 2.263 146 L HA -0.173 4.167 4.340 0.001 0.000 0.216 146 L C 1.970 178.895 176.870 0.091 0.000 1.111 146 L CA 0.944 55.824 54.840 0.065 0.000 0.773 146 L CB -0.172 41.907 42.059 0.033 0.000 0.906 146 L HN 0.385 nan 8.230 nan 0.000 0.439 147 E N 0.443 120.694 120.200 0.086 0.000 2.268 147 E HA -0.156 4.194 4.350 0.001 0.000 0.195 147 E C 1.379 178.047 176.600 0.113 0.000 0.995 147 E CA 1.033 57.484 56.400 0.085 0.000 0.836 147 E CB 0.190 29.926 29.700 0.060 0.000 0.763 147 E HN 0.307 nan 8.360 nan 0.000 0.491 148 K N -0.621 119.865 120.400 0.144 0.000 2.455 148 K HA 0.217 4.537 4.320 0.001 0.000 0.206 148 K C -1.101 175.679 176.600 0.300 0.000 1.027 148 K CA -0.169 56.228 56.287 0.185 0.000 1.113 148 K CB 1.608 34.197 32.500 0.147 0.000 0.850 148 K HN -0.126 nan 8.250 nan 0.000 0.503 149 V N 0.764 120.862 119.914 0.306 0.000 2.384 149 V HA 0.704 4.824 4.120 0.001 0.000 0.287 149 V C 0.388 176.717 176.094 0.393 0.000 1.020 149 V CA -0.681 61.843 62.300 0.373 0.000 0.850 149 V CB 1.326 33.301 31.823 0.253 0.000 0.987 149 V HN 0.438 nan 8.190 nan 0.000 0.436 150 G N 4.394 113.514 108.800 0.533 0.000 2.428 150 G HA2 0.671 4.631 3.960 0.001 0.000 0.305 150 G HA3 0.671 4.631 3.960 0.001 0.000 0.305 150 G C -1.571 173.345 174.900 0.028 0.000 1.260 150 G CA -0.469 44.876 45.100 0.408 0.000 0.853 150 G HN 0.785 nan 8.290 nan 0.000 0.480 151 K N -0.578 119.589 120.400 -0.389 0.000 2.568 151 K HA 0.451 4.771 4.320 0.001 0.000 0.273 151 K C -1.244 175.036 176.600 -0.532 0.000 0.951 151 K CA -0.793 55.082 56.287 -0.688 0.000 0.854 151 K CB 1.747 34.067 32.500 -0.300 0.000 1.424 151 K HN 0.766 nan 8.250 nan 0.000 0.427 152 N N 0.783 119.225 118.700 -0.430 0.000 2.467 152 N HA 0.049 4.789 4.740 0.001 0.000 0.262 152 N C 0.064 175.573 175.510 -0.002 0.000 1.234 152 N CA -0.053 52.986 53.050 -0.018 0.000 0.952 152 N CB 0.553 39.116 38.487 0.126 0.000 1.158 152 N HN 0.522 nan 8.380 nan 0.000 0.463 153 D N -0.200 120.233 120.400 0.055 0.000 2.178 153 D HA -0.140 4.501 4.640 0.001 0.000 0.201 153 D C 0.440 176.765 176.300 0.042 0.000 0.980 153 D CA 1.189 55.217 54.000 0.046 0.000 0.842 153 D CB -0.205 40.628 40.800 0.054 0.000 0.948 153 D HN 0.620 nan 8.370 nan 0.000 0.472 154 D N 0.741 121.169 120.400 0.046 0.000 2.264 154 D HA -0.063 4.577 4.640 0.001 0.000 0.208 154 D C 0.688 177.069 176.300 0.135 0.000 0.966 154 D CA 0.099 54.137 54.000 0.063 0.000 0.864 154 D CB -0.092 40.740 40.800 0.055 0.000 0.933 154 D HN 0.057 nan 8.370 nan 0.000 0.499 155 V N 2.931 122.892 119.914 0.077 0.000 2.479 155 V HA -0.095 4.026 4.120 0.001 0.000 0.284 155 V C 0.050 176.226 176.094 0.136 0.000 0.981 155 V CA 0.359 62.693 62.300 0.057 0.000 1.139 155 V CB -1.518 30.258 31.823 -0.078 0.000 0.947 155 V HN 0.032 nan 8.190 nan 0.000 0.468 156 F N 5.310 125.249 119.950 -0.018 0.000 2.520 156 F HA 0.811 5.338 4.527 0.001 0.000 0.322 156 F C -1.092 174.729 175.800 0.036 0.000 1.103 156 F CA -1.990 56.016 58.000 0.010 0.000 0.926 156 F CB 1.592 40.598 39.000 0.011 0.000 1.154 156 F HN 0.260 nan 8.300 nan 0.000 0.453 157 L N 4.511 125.694 121.223 -0.067 0.000 2.345 157 L HA 0.468 4.809 4.340 0.001 0.000 0.274 157 L C -0.225 176.720 176.870 0.126 0.000 0.999 157 L CA -0.038 54.730 54.840 -0.120 0.000 0.849 157 L CB 1.150 43.146 42.059 -0.104 0.000 1.220 157 L HN 0.863 nan 8.230 nan 0.000 0.422 158 T N 4.310 118.922 114.554 0.097 0.000 2.819 158 T HA 0.271 4.622 4.350 0.001 0.000 0.282 158 T C 1.236 176.110 174.700 0.291 0.000 1.013 158 T CA 1.296 63.544 62.100 0.246 0.000 1.159 158 T CB -0.118 68.879 68.868 0.215 0.000 1.007 158 T HN 1.188 nan 8.240 nan 0.000 0.514 159 G N 2.280 111.191 108.800 0.187 0.000 2.168 159 G HA2 -0.236 3.724 3.960 0.001 0.000 0.257 159 G HA3 -0.236 3.724 3.960 0.001 0.000 0.257 159 G C -0.239 174.562 174.900 -0.165 0.000 0.997 159 G CA 0.028 45.145 45.100 0.027 0.000 0.708 159 G HN 0.713 nan 8.290 nan 0.000 0.520 160 W N -0.595 120.740 121.300 0.057 0.000 3.031 160 W HA 0.615 5.275 4.660 0.001 0.000 0.337 160 W C -0.729 175.805 176.519 0.024 0.000 1.187 160 W CA -0.888 56.477 57.345 0.033 0.000 1.166 160 W CB 1.363 30.823 29.460 0.000 0.000 1.437 160 W HN -0.074 nan 8.180 nan 0.000 0.551 161 D N 1.923 122.492 120.400 0.283 0.000 2.308 161 D HA 0.403 5.044 4.640 0.001 0.000 0.242 161 D C -0.645 175.742 176.300 0.146 0.000 1.059 161 D CA -0.399 53.700 54.000 0.165 0.000 0.830 161 D CB 1.914 42.780 40.800 0.110 0.000 1.161 161 D HN 0.166 nan 8.370 nan 0.000 0.494 162 I N 2.706 123.330 120.570 0.091 0.000 2.291 162 I HA 0.027 4.197 4.170 0.001 0.000 0.292 162 I C 1.451 177.596 176.117 0.047 0.000 1.064 162 I CA -0.149 61.176 61.300 0.042 0.000 1.269 162 I CB 1.049 39.052 38.000 0.004 0.000 1.418 162 I HN 0.252 nan 8.210 nan 0.000 0.485 163 E N 3.313 123.540 120.200 0.046 0.000 2.014 163 E HA -0.019 4.331 4.350 0.001 0.000 0.190 163 E C 0.346 176.973 176.600 0.046 0.000 0.980 163 E CA 0.959 57.387 56.400 0.047 0.000 0.807 163 E CB 0.280 30.008 29.700 0.045 0.000 0.770 163 E HN 0.693 nan 8.360 nan 0.000 0.451 164 S N -1.314 114.415 115.700 0.048 0.000 2.556 164 S HA 0.529 4.999 4.470 0.001 0.000 0.271 164 S C -1.460 173.224 174.600 0.140 0.000 1.135 164 S CA -0.940 57.303 58.200 0.072 0.000 0.858 164 S CB 1.150 64.373 63.200 0.039 0.000 1.114 164 S HN 0.078 nan 8.310 nan 0.000 0.468 165 F N 2.919 122.862 119.950 -0.012 0.000 2.513 165 F HA 0.649 5.176 4.527 0.001 0.000 0.358 165 F C -0.087 175.742 175.800 0.049 0.000 1.118 165 F CA 0.033 58.038 58.000 0.008 0.000 1.037 165 F CB 1.319 40.322 39.000 0.004 0.000 1.276 165 F HN 1.007 nan 8.300 nan 0.000 0.446 166 T N 2.121 116.444 114.554 -0.385 0.000 2.907 166 T HA 0.939 5.289 4.350 0.001 0.000 0.290 166 T C -0.945 173.471 174.700 -0.473 0.000 1.066 166 T CA -0.861 61.032 62.100 -0.346 0.000 1.012 166 T CB 1.780 70.551 68.868 -0.161 0.000 1.184 166 T HN 0.819 nan 8.240 nan 0.000 0.522 167 A N 0.948 123.512 122.820 -0.427 0.000 2.371 167 A HA 0.689 5.009 4.320 0.001 0.000 0.311 167 A C -0.373 177.010 177.584 -0.335 0.000 1.068 167 A CA -0.856 50.828 52.037 -0.588 0.000 0.744 167 A CB 1.570 19.963 19.000 -1.011 0.000 1.239 167 A HN 0.905 nan 8.150 nan 0.000 0.435 168 V N 4.586 124.347 119.914 -0.254 0.000 2.381 168 V HA 0.049 4.169 4.120 0.001 0.000 0.257 168 V C 1.853 177.874 176.094 -0.122 0.000 1.057 168 V CA 0.571 62.797 62.300 -0.122 0.000 1.013 168 V CB 0.030 31.832 31.823 -0.035 0.000 1.069 168 V HN 1.027 nan 8.190 nan 0.000 0.484 169 V N 2.548 122.400 119.914 -0.102 0.000 2.370 169 V HA -0.189 3.931 4.120 0.001 0.000 0.252 169 V C 1.296 177.369 176.094 -0.034 0.000 1.068 169 V CA 1.549 63.806 62.300 -0.071 0.000 1.061 169 V CB -0.505 31.290 31.823 -0.047 0.000 0.656 169 V HN 0.665 nan 8.190 nan 0.000 0.455 170 K N 3.199 123.588 120.400 -0.018 0.000 2.284 170 K HA 0.366 4.687 4.320 0.001 0.000 0.287 170 K C -2.252 174.360 176.600 0.019 0.000 1.081 170 K CA -2.235 54.054 56.287 0.003 0.000 0.910 170 K CB 0.659 33.163 32.500 0.007 0.000 1.088 170 K HN 0.434 nan 8.250 nan 0.000 0.478 171 P HA 0.106 nan 4.420 nan 0.000 0.274 171 P C -1.215 176.129 177.300 0.073 0.000 1.237 171 P CA -0.566 62.568 63.100 0.056 0.000 0.793 171 P CB 1.225 32.954 31.700 0.048 0.000 0.977 172 A N 2.712 125.601 122.820 0.115 0.000 2.366 172 A HA 0.323 4.644 4.320 0.001 0.000 0.322 172 A C -0.095 177.640 177.584 0.253 0.000 1.397 172 A CA -0.543 51.589 52.037 0.158 0.000 0.984 172 A CB -0.746 18.338 19.000 0.140 0.000 1.149 172 A HN 0.435 nan 8.150 nan 0.000 0.540 173 N N 2.174 120.972 118.700 0.164 0.000 2.438 173 N HA 0.741 5.481 4.740 0.001 0.000 0.282 173 N C -0.675 174.933 175.510 0.163 0.000 1.037 173 N CA 0.018 53.108 53.050 0.067 0.000 0.942 173 N CB 1.052 39.537 38.487 -0.003 0.000 1.136 173 N HN 0.610 nan 8.380 nan 0.000 0.481 174 F N -1.466 118.471 119.950 -0.022 0.000 2.741 174 F HA 0.776 5.304 4.527 0.001 0.000 0.313 174 F C -1.145 174.641 175.800 -0.024 0.000 1.153 174 F CA -1.628 56.357 58.000 -0.025 0.000 0.931 174 F CB 0.720 39.700 39.000 -0.032 0.000 1.335 174 F HN 0.350 nan 8.300 nan 0.000 0.460 175 A N 1.944 124.841 122.820 0.128 0.000 2.301 175 A HA 0.755 5.075 4.320 0.001 0.000 0.298 175 A C -1.582 176.090 177.584 0.146 0.000 1.185 175 A CA -0.557 51.505 52.037 0.042 0.000 0.830 175 A CB 1.086 20.114 19.000 0.047 0.000 1.112 175 A HN 1.086 nan 8.150 nan 0.000 0.508 176 L N 1.681 122.928 121.223 0.041 0.000 2.491 176 L HA 0.420 4.761 4.340 0.001 0.000 0.267 176 L C 0.006 176.890 176.870 0.023 0.000 0.971 176 L CA 0.182 55.073 54.840 0.086 0.000 0.857 176 L CB 0.563 42.704 42.059 0.137 0.000 1.226 176 L HN 0.961 nan 8.230 nan 0.000 0.408 177 E N 3.679 123.895 120.200 0.027 0.000 2.252 177 E HA -0.265 4.086 4.350 0.001 0.000 0.218 177 E C -0.255 176.342 176.600 -0.004 0.000 1.253 177 E CA 0.907 57.313 56.400 0.009 0.000 0.705 177 E CB -0.732 28.972 29.700 0.007 0.000 1.172 177 E HN 0.903 nan 8.360 nan 0.000 0.369 178 D N -1.174 119.223 120.400 -0.004 0.000 3.059 178 D HA -0.207 4.433 4.640 0.001 0.000 0.220 178 D C -0.234 176.050 176.300 -0.027 0.000 1.169 178 D CA 1.216 55.209 54.000 -0.013 0.000 0.902 178 D CB -0.056 40.738 40.800 -0.011 0.000 1.116 178 D HN 0.270 nan 8.370 nan 0.000 0.417 179 R N 0.090 120.566 120.500 -0.040 0.000 2.744 179 R HA 0.465 4.805 4.340 0.001 0.000 0.279 179 R C -0.376 175.858 176.300 -0.110 0.000 0.977 179 R CA -0.941 55.120 56.100 -0.065 0.000 0.906 179 R CB 1.665 31.928 30.300 -0.062 0.000 1.197 179 R HN 0.035 nan 8.270 nan 0.000 0.463 180 L N 1.631 122.778 121.223 -0.127 0.000 2.319 180 L HA 0.268 4.608 4.340 0.001 0.000 0.280 180 L C -0.319 176.384 176.870 -0.278 0.000 1.099 180 L CA 0.392 55.118 54.840 -0.189 0.000 0.828 180 L CB 0.550 42.531 42.059 -0.129 0.000 1.150 180 L HN 0.528 nan 8.230 nan 0.000 0.442 181 E N 2.517 122.407 120.200 -0.517 0.000 2.165 181 E HA 0.358 4.709 4.350 0.001 0.000 0.266 181 E C -1.230 174.995 176.600 -0.626 0.000 0.889 181 E CA -0.254 55.768 56.400 -0.630 0.000 0.756 181 E CB 1.510 30.676 29.700 -0.889 0.000 1.131 181 E HN 0.581 nan 8.360 nan 0.000 0.411 182 S N 4.086 119.613 115.700 -0.289 0.000 2.420 182 S HA 0.296 4.766 4.470 0.001 0.000 0.313 182 S C -0.838 173.746 174.600 -0.027 0.000 1.079 182 S CA -0.663 57.462 58.200 -0.125 0.000 1.104 182 S CB 0.118 63.274 63.200 -0.073 0.000 0.969 182 S HN 0.428 nan 8.310 nan 0.000 0.471 183 K N 5.520 125.975 120.400 0.092 0.000 2.244 183 K HA 0.562 4.882 4.320 0.001 0.000 0.260 183 K C -1.271 175.438 176.600 0.181 0.000 0.951 183 K CA -0.685 55.707 56.287 0.176 0.000 0.826 183 K CB 0.817 33.499 32.500 0.304 0.000 1.108 183 K HN 0.567 nan 8.250 nan 0.000 0.433 184 L N 2.725 124.076 121.223 0.213 0.000 2.334 184 L HA 0.336 4.677 4.340 0.001 0.000 0.276 184 L C -0.777 176.292 176.870 0.332 0.000 1.014 184 L CA -0.906 54.060 54.840 0.210 0.000 0.815 184 L CB 1.828 44.001 42.059 0.190 0.000 1.268 184 L HN 0.740 nan 8.230 nan 0.000 0.428 185 D N 1.926 122.450 120.400 0.205 0.000 2.460 185 D HA 0.220 4.861 4.640 0.001 0.000 0.232 185 D C -1.205 175.087 176.300 -0.015 0.000 1.079 185 D CA -0.179 53.934 54.000 0.188 0.000 0.864 185 D CB 0.461 41.431 40.800 0.283 0.000 1.048 185 D HN 0.125 nan 8.370 nan 0.000 0.523 186 Y N 2.070 122.373 120.300 0.006 0.000 2.327 186 Y HA 0.288 4.839 4.550 0.001 0.000 0.336 186 Y C 0.535 176.410 175.900 -0.043 0.000 1.035 186 Y CA -0.358 57.711 58.100 -0.053 0.000 1.165 186 Y CB 1.218 39.739 38.460 0.102 0.000 1.181 186 Y HN 0.149 nan 8.280 nan 0.000 0.494 187 Q N 4.186 123.953 119.800 -0.056 0.000 2.341 187 Q HA 0.380 4.720 4.340 0.001 0.000 0.268 187 Q C -1.475 174.546 176.000 0.035 0.000 1.013 187 Q CA -1.075 54.663 55.803 -0.108 0.000 0.798 187 Q CB 2.391 31.023 28.738 -0.177 0.000 1.253 187 Q HN 0.484 nan 8.270 nan 0.000 0.457 188 L N 3.100 124.352 121.223 0.048 0.000 2.259 188 L HA 0.357 4.698 4.340 0.001 0.000 0.288 188 L C -0.714 176.073 176.870 -0.139 0.000 1.051 188 L CA -0.033 54.835 54.840 0.047 0.000 0.824 188 L CB 0.677 42.665 42.059 -0.119 0.000 1.206 188 L HN 0.477 nan 8.230 nan 0.000 0.429 189 R N 6.008 126.469 120.500 -0.066 0.000 2.221 189 R HA 0.680 5.021 4.340 0.001 0.000 0.327 189 R C -0.625 175.645 176.300 -0.050 0.000 1.033 189 R CA -0.270 55.788 56.100 -0.070 0.000 0.887 189 R CB 0.785 31.069 30.300 -0.026 0.000 1.057 189 R HN 0.785 nan 8.270 nan 0.000 0.455 190 I N -0.976 119.563 120.570 -0.052 0.000 2.934 190 I HA 0.668 4.838 4.170 0.001 0.000 0.306 190 I C -0.821 175.425 176.117 0.215 0.000 1.110 190 I CA -0.891 60.433 61.300 0.041 0.000 1.019 190 I CB 2.652 40.574 38.000 -0.130 0.000 1.227 190 I HN 0.521 nan 8.210 nan 0.000 0.434 191 S N 2.303 118.220 115.700 0.363 0.000 2.575 191 S HA 0.524 4.995 4.470 0.001 0.000 0.278 191 S C -0.672 174.103 174.600 0.293 0.000 1.139 191 S CA -0.937 57.471 58.200 0.347 0.000 0.954 191 S CB 1.841 65.162 63.200 0.202 0.000 1.054 191 S HN 0.925 nan 8.310 nan 0.000 0.483 192 R N 1.479 121.966 120.500 -0.021 0.000 2.537 192 R HA 0.097 4.438 4.340 0.001 0.000 0.280 192 R C -0.285 175.870 176.300 -0.241 0.000 1.058 192 R CA 0.079 55.813 56.100 -0.610 0.000 1.057 192 R CB 0.322 30.105 30.300 -0.861 0.000 0.973 192 R HN 0.755 nan 8.270 nan 0.000 0.438 193 Q N 4.609 124.235 119.800 -0.289 0.000 2.553 193 Q HA 0.014 4.354 4.340 0.001 0.000 0.221 193 Q C -0.109 175.820 176.000 -0.118 0.000 1.219 193 Q CA -0.210 55.481 55.803 -0.188 0.000 0.955 193 Q CB 0.319 28.982 28.738 -0.125 0.000 1.399 193 Q HN 0.697 nan 8.270 nan 0.000 0.551 194 Y N -0.445 119.828 120.300 -0.046 0.000 2.574 194 Y HA -0.154 4.397 4.550 0.001 0.000 0.294 194 Y C 1.404 177.379 175.900 0.125 0.000 1.142 194 Y CA 0.002 58.055 58.100 -0.078 0.000 1.314 194 Y CB -0.438 37.826 38.460 -0.327 0.000 0.991 194 Y HN 0.513 nan 8.280 nan 0.000 0.555 195 F N 2.786 122.593 119.950 -0.238 0.000 2.039 195 F HA -0.421 4.106 4.527 0.001 0.000 0.296 195 F C 2.750 178.555 175.800 0.007 0.000 1.119 195 F CA 3.147 61.084 58.000 -0.105 0.000 1.211 195 F CB -0.886 38.005 39.000 -0.182 0.000 0.956 195 F HN 0.234 nan 8.300 nan 0.000 0.496 196 S N -0.886 114.819 115.700 0.008 0.000 2.400 196 S HA -0.303 4.167 4.470 0.001 0.000 0.232 196 S C 1.854 176.286 174.600 -0.280 0.000 1.025 196 S CA 1.503 59.603 58.200 -0.166 0.000 0.993 196 S CB -1.603 61.527 63.200 -0.118 0.000 0.808 196 S HN 0.608 nan 8.310 nan 0.000 0.478 197 Y N 1.737 121.936 120.300 -0.168 0.000 2.274 197 Y HA 0.009 4.559 4.550 0.001 0.000 0.290 197 Y C 2.239 178.030 175.900 -0.182 0.000 1.145 197 Y CA 0.925 58.919 58.100 -0.176 0.000 1.203 197 Y CB -0.628 37.679 38.460 -0.254 0.000 0.984 197 Y HN 0.254 nan 8.280 nan 0.000 0.533 198 I N 0.657 121.188 120.570 -0.065 0.000 2.090 198 I HA -0.242 3.928 4.170 0.001 0.000 0.236 198 I C -0.398 175.595 176.117 -0.208 0.000 1.064 198 I CA 1.347 62.571 61.300 -0.128 0.000 1.324 198 I CB -1.524 36.391 38.000 -0.142 0.000 1.044 198 I HN 0.100 nan 8.210 nan 0.000 0.399 199 P HA -0.044 nan 4.420 nan 0.000 0.231 199 P C 0.747 177.956 177.300 -0.150 0.000 1.168 199 P CA 1.352 64.335 63.100 -0.196 0.000 0.779 199 P CB -0.061 31.531 31.700 -0.180 0.000 0.844 200 N N -0.531 118.078 118.700 -0.150 0.000 2.387 200 N HA 0.088 4.829 4.740 0.001 0.000 0.176 200 N C 1.723 177.188 175.510 -0.075 0.000 1.022 200 N CA 0.868 53.864 53.050 -0.091 0.000 0.883 200 N CB 0.230 38.647 38.487 -0.116 0.000 1.019 200 N HN 0.239 nan 8.380 nan 0.000 0.435 201 I N -0.252 120.232 120.570 -0.144 0.000 3.739 201 I HA 0.130 4.300 4.170 0.001 0.000 0.272 201 I C 1.794 177.687 176.117 -0.373 0.000 1.167 201 I CA -0.006 61.160 61.300 -0.222 0.000 1.386 201 I CB 0.389 38.386 38.000 -0.005 0.000 1.490 201 I HN -0.158 nan 8.210 nan 0.000 0.452 202 I N 0.975 121.406 120.570 -0.231 0.000 2.058 202 I HA -0.305 3.866 4.170 0.001 0.000 0.235 202 I C 2.370 178.259 176.117 -0.380 0.000 1.053 202 I CA 1.838 62.999 61.300 -0.231 0.000 1.313 202 I CB -0.498 37.444 38.000 -0.096 0.000 1.039 202 I HN 0.129 nan 8.210 nan 0.000 0.396 203 L N 0.205 121.167 121.223 -0.435 0.000 2.012 203 L HA -0.152 4.188 4.340 0.001 0.000 0.210 203 L C -0.222 176.066 176.870 -0.970 0.000 1.073 203 L CA 1.620 56.012 54.840 -0.747 0.000 0.748 203 L CB -2.230 39.398 42.059 -0.718 0.000 0.891 203 L HN 0.194 nan 8.230 nan 0.000 0.431 204 P HA -0.233 nan 4.420 nan 0.000 0.215 204 P C 1.882 178.884 177.300 -0.496 0.000 1.157 204 P CA 1.664 64.514 63.100 -0.416 0.000 0.874 204 P CB -0.033 31.465 31.700 -0.336 0.000 0.790 205 M N -1.414 117.745 119.600 -0.734 0.000 2.149 205 M HA -0.154 4.326 4.480 0.001 0.000 0.261 205 M C 1.832 177.855 176.300 -0.461 0.000 1.064 205 M CA 1.785 56.747 55.300 -0.563 0.000 1.102 205 M CB -0.510 31.783 32.600 -0.511 0.000 1.369 205 M HN -0.127 nan 8.290 nan 0.000 0.408 206 L N -1.076 119.790 121.223 -0.595 0.000 2.072 206 L HA -0.164 4.177 4.340 0.001 0.000 0.205 206 L C 2.240 178.495 176.870 -1.025 0.000 1.079 206 L CA 0.768 55.070 54.840 -0.897 0.000 0.752 206 L CB -0.717 40.893 42.059 -0.749 0.000 0.906 206 L HN 0.202 nan 8.230 nan 0.000 0.436 207 F N 0.890 120.507 119.950 -0.555 0.000 2.095 207 F HA -0.236 4.292 4.527 0.001 0.000 0.298 207 F C 2.491 178.117 175.800 -0.290 0.000 1.104 207 F CA 1.451 59.266 58.000 -0.308 0.000 1.232 207 F CB -1.111 37.804 39.000 -0.141 0.000 0.987 207 F HN 0.082 nan 8.300 nan 0.000 0.475 208 I N -2.001 118.534 120.570 -0.058 0.000 2.361 208 I HA -0.185 3.985 4.170 0.001 0.000 0.251 208 I C 2.261 178.284 176.117 -0.157 0.000 1.133 208 I CA 1.304 62.583 61.300 -0.035 0.000 1.413 208 I CB -0.855 37.192 38.000 0.077 0.000 1.073 208 I HN 0.114 nan 8.210 nan 0.000 0.424 209 L N 0.294 121.252 121.223 -0.441 0.000 2.072 209 L HA -0.036 4.304 4.340 0.001 0.000 0.205 209 L C 2.225 178.502 176.870 -0.988 0.000 1.079 209 L CA 1.780 56.127 54.840 -0.822 0.000 0.752 209 L CB -0.614 40.761 42.059 -1.140 0.000 0.906 209 L HN 0.100 nan 8.230 nan 0.000 0.436 210 F N -0.114 119.387 119.950 -0.748 0.000 2.134 210 F HA -0.142 4.386 4.527 0.001 0.000 0.299 210 F C 2.429 178.061 175.800 -0.279 0.000 1.097 210 F CA 0.980 58.638 58.000 -0.571 0.000 1.264 210 F CB -1.127 37.724 39.000 -0.249 0.000 1.001 210 F HN 0.038 nan 8.300 nan 0.000 0.479 211 I N 0.051 120.599 120.570 -0.036 0.000 2.208 211 I HA -0.360 3.811 4.170 0.001 0.000 0.245 211 I C 2.668 178.762 176.117 -0.038 0.000 1.097 211 I CA 1.746 63.034 61.300 -0.020 0.000 1.363 211 I CB -0.577 37.411 38.000 -0.020 0.000 1.051 211 I HN 0.210 nan 8.210 nan 0.000 0.413 212 S N 0.321 115.950 115.700 -0.118 0.000 2.383 212 S HA -0.215 4.255 4.470 0.001 0.000 0.229 212 S C 1.675 176.217 174.600 -0.097 0.000 1.030 212 S CA 0.901 59.037 58.200 -0.107 0.000 1.002 212 S CB -0.611 62.493 63.200 -0.161 0.000 0.829 212 S HN 0.490 nan 8.310 nan 0.000 0.467 213 W N 2.896 124.092 121.300 -0.175 0.000 2.825 213 W HA 0.162 4.823 4.660 0.001 0.000 0.243 213 W C 2.676 179.183 176.519 -0.021 0.000 1.293 213 W CA 0.727 57.944 57.345 -0.213 0.000 1.403 213 W CB -1.812 27.795 29.460 0.246 0.000 1.134 213 W HN 0.652 nan 8.180 nan 0.000 0.666 214 T N -2.280 112.399 114.554 0.208 0.000 2.962 214 T HA 0.001 4.351 4.350 0.001 0.000 0.270 214 T C 1.938 176.750 174.700 0.186 0.000 1.088 214 T CA 1.257 63.514 62.100 0.262 0.000 1.127 214 T CB -0.309 68.624 68.868 0.108 0.000 0.883 214 T HN 0.005 nan 8.240 nan 0.000 0.493 215 A N 0.594 123.356 122.820 -0.096 0.000 2.178 215 A HA 0.183 4.503 4.320 0.001 0.000 0.218 215 A C 1.568 179.037 177.584 -0.192 0.000 1.157 215 A CA 0.660 52.587 52.037 -0.184 0.000 0.689 215 A CB -1.042 17.775 19.000 -0.306 0.000 0.787 215 A HN 0.568 nan 8.150 nan 0.000 0.465 216 F N -2.402 117.551 119.950 0.006 0.000 2.780 216 F HA 0.059 4.587 4.527 0.001 0.000 0.299 216 F C 1.168 176.691 175.800 -0.461 0.000 1.146 216 F CA -0.307 57.498 58.000 -0.326 0.000 1.428 216 F CB -0.158 38.466 39.000 -0.626 0.000 1.115 216 F HN 0.445 nan 8.300 nan 0.000 0.583 217 W N 0.071 121.437 121.300 0.111 0.000 2.357 217 W HA 0.406 5.067 4.660 0.001 0.000 0.386 217 W C 0.273 176.819 176.519 0.044 0.000 0.889 217 W CA -0.192 57.198 57.345 0.075 0.000 2.425 217 W CB 0.449 29.948 29.460 0.064 0.000 1.244 217 W HN -0.204 nan 8.180 nan 0.000 0.646 218 S N -0.136 115.664 115.700 0.166 0.000 2.548 218 S HA 0.375 4.845 4.470 0.001 0.000 0.276 218 S C 0.717 175.368 174.600 0.085 0.000 1.129 218 S CA -0.206 58.062 58.200 0.113 0.000 0.931 218 S CB 1.434 64.688 63.200 0.089 0.000 1.068 218 S HN 0.071 nan 8.310 nan 0.000 0.480 219 T N 0.499 115.103 114.554 0.084 0.000 3.060 219 T HA 0.208 4.559 4.350 0.001 0.000 0.249 219 T C 0.844 175.612 174.700 0.114 0.000 1.079 219 T CA 0.051 62.202 62.100 0.086 0.000 1.013 219 T CB 0.039 68.946 68.868 0.066 0.000 0.975 219 T HN 0.507 nan 8.240 nan 0.000 0.518 220 S N 1.288 117.050 115.700 0.102 0.000 2.405 220 S HA 0.201 4.672 4.470 0.001 0.000 0.291 220 S C 0.792 175.473 174.600 0.135 0.000 1.137 220 S CA -0.834 57.430 58.200 0.107 0.000 1.061 220 S CB -0.123 63.114 63.200 0.062 0.000 1.001 220 S HN 0.372 nan 8.310 nan 0.000 0.507 221 Y N 5.495 125.817 120.300 0.036 0.000 2.128 221 Y HA -0.166 4.385 4.550 0.001 0.000 0.284 221 Y C 2.178 178.040 175.900 -0.062 0.000 1.154 221 Y CA 2.462 60.546 58.100 -0.028 0.000 1.149 221 Y CB -0.306 38.062 38.460 -0.154 0.000 0.976 221 Y HN 0.807 nan 8.280 nan 0.000 0.505 222 E N 0.364 120.500 120.200 -0.106 0.000 2.118 222 E HA -0.236 4.115 4.350 0.001 0.000 0.195 222 E C 2.324 178.837 176.600 -0.145 0.000 0.992 222 E CA 1.416 57.708 56.400 -0.181 0.000 0.804 222 E CB -1.172 28.485 29.700 -0.071 0.000 0.741 222 E HN 0.540 nan 8.360 nan 0.000 0.458 223 A N 1.766 124.543 122.820 -0.072 0.000 1.929 223 A HA -0.130 4.190 4.320 0.001 0.000 0.216 223 A C 1.994 179.534 177.584 -0.073 0.000 1.176 223 A CA 1.277 53.282 52.037 -0.054 0.000 0.628 223 A CB -0.362 18.630 19.000 -0.014 0.000 0.816 223 A HN 0.138 nan 8.150 nan 0.000 0.444 224 N N 0.370 119.022 118.700 -0.080 0.000 2.058 224 N HA -0.119 4.622 4.740 0.001 0.000 0.191 224 N C 1.717 177.146 175.510 -0.135 0.000 1.037 224 N CA 1.523 54.522 53.050 -0.085 0.000 0.848 224 N CB -0.842 37.629 38.487 -0.028 0.000 1.021 224 N HN 0.191 nan 8.380 nan 0.000 0.422 225 V N 1.469 121.227 119.914 -0.259 0.000 2.324 225 V HA -0.275 3.846 4.120 0.001 0.000 0.250 225 V C 2.176 178.177 176.094 -0.155 0.000 1.060 225 V CA 2.009 64.139 62.300 -0.283 0.000 1.042 225 V CB -0.920 30.591 31.823 -0.520 0.000 0.650 225 V HN 0.401 nan 8.190 nan 0.000 0.450 226 T N -0.021 114.452 114.554 -0.135 0.000 2.674 226 T HA -0.172 4.179 4.350 0.001 0.000 0.265 226 T C 1.857 176.526 174.700 -0.052 0.000 1.039 226 T CA 1.726 63.777 62.100 -0.082 0.000 1.150 226 T CB -0.327 68.498 68.868 -0.072 0.000 0.864 226 T HN 0.285 nan 8.240 nan 0.000 0.427 227 L N 0.689 121.882 121.223 -0.050 0.000 1.971 227 L HA -0.162 4.178 4.340 0.001 0.000 0.215 227 L C 2.689 179.560 176.870 0.002 0.000 1.072 227 L CA 1.366 56.189 54.840 -0.029 0.000 0.758 227 L CB -0.635 41.398 42.059 -0.043 0.000 0.889 227 L HN 0.163 nan 8.230 nan 0.000 0.433 228 V N -1.345 118.569 119.914 0.001 0.000 2.307 228 V HA -0.227 3.893 4.120 0.001 0.000 0.245 228 V C 2.309 178.461 176.094 0.098 0.000 1.045 228 V CA 1.431 63.782 62.300 0.084 0.000 1.024 228 V CB -0.334 31.526 31.823 0.062 0.000 0.651 228 V HN 0.201 nan 8.190 nan 0.000 0.449 229 V N -0.023 119.903 119.914 0.021 0.000 2.261 229 V HA -0.245 3.875 4.120 0.001 0.000 0.246 229 V C 2.633 178.713 176.094 -0.024 0.000 1.047 229 V CA 2.351 64.650 62.300 -0.002 0.000 1.015 229 V CB -0.722 31.088 31.823 -0.023 0.000 0.642 229 V HN 0.539 nan 8.190 nan 0.000 0.446 230 S N 0.569 116.257 115.700 -0.020 0.000 2.369 230 S HA -0.284 4.187 4.470 0.001 0.000 0.225 230 S C 2.215 176.801 174.600 -0.023 0.000 1.043 230 S CA 2.426 60.613 58.200 -0.022 0.000 1.074 230 S CB -0.724 62.467 63.200 -0.016 0.000 0.962 230 S HN 0.884 nan 8.310 nan 0.000 0.433 231 T N 1.279 115.841 114.554 0.014 0.000 2.759 231 T HA -0.107 4.244 4.350 0.001 0.000 0.269 231 T C 1.767 176.379 174.700 -0.146 0.000 1.042 231 T CA 1.382 63.510 62.100 0.046 0.000 1.140 231 T CB -0.685 68.290 68.868 0.178 0.000 0.864 231 T HN 0.218 nan 8.240 nan 0.000 0.455 232 L N 0.815 121.823 121.223 -0.358 0.000 2.042 232 L HA 0.119 4.460 4.340 0.001 0.000 0.210 232 L C 2.361 179.047 176.870 -0.307 0.000 1.076 232 L CA 1.382 55.783 54.840 -0.731 0.000 0.749 232 L CB -0.732 41.057 42.059 -0.450 0.000 0.893 232 L HN 0.313 nan 8.230 nan 0.000 0.432 233 I N -0.445 120.038 120.570 -0.144 0.000 2.226 233 I HA -0.282 3.889 4.170 0.001 0.000 0.245 233 I C 2.545 178.615 176.117 -0.078 0.000 1.100 233 I CA 1.258 62.512 61.300 -0.077 0.000 1.374 233 I CB -0.472 37.497 38.000 -0.051 0.000 1.057 233 I HN 0.375 nan 8.210 nan 0.000 0.413 234 A N -0.396 122.387 122.820 -0.062 0.000 1.972 234 A HA -0.303 4.017 4.320 0.001 0.000 0.219 234 A C 2.135 179.744 177.584 0.043 0.000 1.169 234 A CA 2.009 54.029 52.037 -0.029 0.000 0.635 234 A CB -0.927 18.105 19.000 0.053 0.000 0.810 234 A HN 0.549 nan 8.150 nan 0.000 0.446 235 H N -0.258 118.756 119.070 -0.094 0.000 2.357 235 H HA 0.003 4.559 4.556 0.001 0.000 0.301 235 H C 1.692 176.969 175.328 -0.086 0.000 1.082 235 H CA 1.882 57.871 56.048 -0.100 0.000 1.342 235 H CB -0.231 29.288 29.762 -0.405 0.000 1.389 235 H HN 0.419 nan 8.280 nan 0.000 0.511 236 I N 0.334 120.835 120.570 -0.115 0.000 2.208 236 I HA -0.288 3.882 4.170 0.001 0.000 0.245 236 I C 2.715 178.786 176.117 -0.077 0.000 1.097 236 I CA 1.105 62.394 61.300 -0.019 0.000 1.363 236 I CB -0.472 37.567 38.000 0.065 0.000 1.051 236 I HN 0.443 nan 8.210 nan 0.000 0.413 237 A N 0.664 123.402 122.820 -0.136 0.000 1.883 237 A HA -0.225 4.095 4.320 0.001 0.000 0.217 237 A C 2.113 179.540 177.584 -0.261 0.000 1.186 237 A CA 1.730 53.632 52.037 -0.225 0.000 0.624 237 A CB -1.028 17.770 19.000 -0.335 0.000 0.822 237 A HN 0.326 nan 8.150 nan 0.000 0.444 238 F N 0.371 120.225 119.950 -0.160 0.000 2.102 238 F HA -0.157 4.370 4.527 0.001 0.000 0.298 238 F C 2.332 178.033 175.800 -0.166 0.000 1.105 238 F CA 1.516 59.419 58.000 -0.163 0.000 1.239 238 F CB -0.713 38.173 39.000 -0.190 0.000 0.991 238 F HN 0.332 nan 8.300 nan 0.000 0.474 239 N N 1.242 119.891 118.700 -0.086 0.000 2.036 239 N HA -0.227 4.514 4.740 0.001 0.000 0.195 239 N C 1.830 177.348 175.510 0.015 0.000 1.037 239 N CA 1.935 54.962 53.050 -0.038 0.000 0.855 239 N CB -0.584 37.911 38.487 0.013 0.000 1.033 239 N HN 0.317 nan 8.380 nan 0.000 0.423 240 I N -0.027 120.540 120.570 -0.006 0.000 2.163 240 I HA -0.275 3.895 4.170 0.001 0.000 0.243 240 I C 2.261 178.369 176.117 -0.015 0.000 1.085 240 I CA 0.798 62.090 61.300 -0.013 0.000 1.347 240 I CB -0.356 37.627 38.000 -0.028 0.000 1.044 240 I HN 0.212 nan 8.210 nan 0.000 0.408 241 L N 0.522 121.732 121.223 -0.022 0.000 2.012 241 L HA -0.189 4.151 4.340 0.001 0.000 0.210 241 L C 2.413 179.309 176.870 0.044 0.000 1.073 241 L CA 1.842 56.681 54.840 -0.001 0.000 0.748 241 L CB -0.560 41.494 42.059 -0.009 0.000 0.891 241 L HN -0.016 nan 8.230 nan 0.000 0.431 242 V N 0.818 120.777 119.914 0.075 0.000 2.261 242 V HA -0.315 3.805 4.120 0.001 0.000 0.246 242 V C 2.635 178.739 176.094 0.017 0.000 1.047 242 V CA 2.083 64.441 62.300 0.097 0.000 1.015 242 V CB -0.985 30.911 31.823 0.121 0.000 0.642 242 V HN 0.764 nan 8.190 nan 0.000 0.446 243 E N 1.100 121.294 120.200 -0.010 0.000 2.265 243 E HA -0.238 4.113 4.350 0.001 0.000 0.196 243 E C 1.965 178.523 176.600 -0.071 0.000 0.996 243 E CA 1.734 58.100 56.400 -0.057 0.000 0.832 243 E CB -0.569 29.107 29.700 -0.039 0.000 0.756 243 E HN 0.736 nan 8.360 nan 0.000 0.491 244 T N -1.006 113.525 114.554 -0.039 0.000 2.904 244 T HA -0.049 4.302 4.350 0.001 0.000 0.267 244 T C 1.689 176.367 174.700 -0.037 0.000 1.059 244 T CA 0.927 63.006 62.100 -0.036 0.000 1.137 244 T CB -0.245 68.611 68.868 -0.019 0.000 0.879 244 T HN 0.044 nan 8.240 nan 0.000 0.467 245 N N 0.839 119.525 118.700 -0.022 0.000 2.515 245 N HA 0.247 4.988 4.740 0.001 0.000 0.185 245 N C 0.024 175.476 175.510 -0.096 0.000 1.109 245 N CA 0.255 53.306 53.050 0.001 0.000 0.903 245 N CB -0.035 38.508 38.487 0.094 0.000 0.969 245 N HN 0.502 nan 8.380 nan 0.000 0.450 246 L N 0.897 121.988 121.223 -0.220 0.000 2.354 246 L HA 0.499 4.839 4.340 0.001 0.000 0.264 246 L C -2.312 174.318 176.870 -0.401 0.000 1.008 246 L CA -1.914 52.653 54.840 -0.455 0.000 0.819 246 L CB 2.554 44.246 42.059 -0.611 0.000 1.339 246 L HN -0.164 nan 8.230 nan 0.000 0.420 247 P HA 0.190 nan 4.420 nan 0.000 0.278 247 P C -1.412 175.691 177.300 -0.327 0.000 1.258 247 P CA -0.711 62.190 63.100 -0.332 0.000 0.811 247 P CB 0.731 32.279 31.700 -0.253 0.000 1.063 248 K N 0.856 121.132 120.400 -0.207 0.000 2.315 248 K HA 0.230 4.551 4.320 0.001 0.000 0.291 248 K C 0.410 176.881 176.600 -0.216 0.000 1.074 248 K CA -0.020 56.152 56.287 -0.191 0.000 0.936 248 K CB -0.249 32.174 32.500 -0.127 0.000 1.049 248 K HN 0.495 nan 8.250 nan 0.000 0.471 249 T N -0.037 114.324 114.554 -0.322 0.000 2.882 249 T HA 0.270 4.621 4.350 0.001 0.000 0.287 249 T C -1.294 173.162 174.700 -0.405 0.000 0.992 249 T CA -1.706 60.089 62.100 -0.508 0.000 1.076 249 T CB 1.333 69.586 68.868 -1.025 0.000 0.961 249 T HN 0.344 nan 8.240 nan 0.000 0.490 250 P HA 0.132 nan 4.420 nan 0.000 0.245 250 P C -0.495 176.803 177.300 -0.004 0.000 1.212 250 P CA 0.114 63.161 63.100 -0.089 0.000 0.774 250 P CB -0.372 31.340 31.700 0.020 0.000 0.999 251 Y N -2.760 117.567 120.300 0.044 0.000 2.598 251 Y HA 0.740 5.291 4.550 0.001 0.000 0.340 251 Y C 0.074 176.028 175.900 0.090 0.000 1.038 251 Y CA -2.408 55.728 58.100 0.059 0.000 1.100 251 Y CB 0.420 38.923 38.460 0.071 0.000 1.281 251 Y HN -0.375 nan 8.280 nan 0.000 0.488 252 M N 2.992 122.798 119.600 0.342 0.000 2.185 252 M HA 0.323 4.804 4.480 0.001 0.000 0.357 252 M C -0.032 176.598 176.300 0.549 0.000 1.260 252 M CA -0.000 55.495 55.300 0.326 0.000 1.124 252 M CB 0.896 33.678 32.600 0.303 0.000 1.600 252 M HN 0.934 nan 8.290 nan 0.000 0.467 253 T N 1.830 116.613 114.554 0.382 0.000 2.927 253 T HA 0.254 4.605 4.350 0.001 0.000 0.281 253 T C 0.838 175.560 174.700 0.038 0.000 0.998 253 T CA -0.440 61.891 62.100 0.384 0.000 1.019 253 T CB 0.506 69.551 68.868 0.294 0.000 1.061 253 T HN 0.720 nan 8.240 nan 0.000 0.518 254 Y N 1.518 121.597 120.300 -0.369 0.000 2.097 254 Y HA -0.153 4.398 4.550 0.001 0.000 0.282 254 Y C 2.717 178.445 175.900 -0.287 0.000 1.152 254 Y CA 2.289 59.865 58.100 -0.874 0.000 1.136 254 Y CB -0.815 37.359 38.460 -0.476 0.000 0.975 254 Y HN 0.774 nan 8.280 nan 0.000 0.498 255 T N -0.077 114.385 114.554 -0.152 0.000 2.684 255 T HA -0.183 4.167 4.350 0.001 0.000 0.267 255 T C 1.943 176.614 174.700 -0.048 0.000 1.036 255 T CA 1.390 63.426 62.100 -0.106 0.000 1.148 255 T CB -1.138 67.814 68.868 0.140 0.000 0.863 255 T HN 0.649 nan 8.240 nan 0.000 0.436 256 G N 1.321 110.131 108.800 0.017 0.000 2.476 256 G HA2 -0.146 3.814 3.960 0.001 0.000 0.218 256 G HA3 -0.146 3.814 3.960 0.001 0.000 0.218 256 G C 1.841 176.821 174.900 0.133 0.000 1.164 256 G CA 1.117 46.263 45.100 0.078 0.000 0.768 256 G HN 0.600 nan 8.290 nan 0.000 0.560 257 A N 1.024 123.883 122.820 0.065 0.000 1.865 257 A HA -0.032 4.288 4.320 0.001 0.000 0.217 257 A C 2.382 180.062 177.584 0.160 0.000 1.191 257 A CA 1.720 53.847 52.037 0.150 0.000 0.623 257 A CB -0.367 18.691 19.000 0.097 0.000 0.826 257 A HN 0.283 nan 8.150 nan 0.000 0.444 258 I N 0.605 121.150 120.570 -0.042 0.000 2.091 258 I HA -0.275 3.896 4.170 0.001 0.000 0.239 258 I C 2.540 178.745 176.117 0.147 0.000 1.061 258 I CA 1.423 62.707 61.300 -0.027 0.000 1.317 258 I CB -1.486 36.384 38.000 -0.216 0.000 1.031 258 I HN 0.311 nan 8.210 nan 0.000 0.401 259 I N 0.289 120.970 120.570 0.186 0.000 2.151 259 I HA -0.361 3.809 4.170 0.001 0.000 0.243 259 I C 2.724 179.153 176.117 0.519 0.000 1.080 259 I CA 1.926 63.433 61.300 0.344 0.000 1.339 259 I CB -0.856 37.300 38.000 0.261 0.000 1.039 259 I HN 0.145 nan 8.210 nan 0.000 0.409 260 F N 1.309 121.475 119.950 0.359 0.000 2.102 260 F HA -0.265 4.263 4.527 0.001 0.000 0.298 260 F C 2.783 178.829 175.800 0.409 0.000 1.105 260 F CA 1.726 59.967 58.000 0.402 0.000 1.239 260 F CB -0.171 38.965 39.000 0.226 0.000 0.991 260 F HN -0.103 nan 8.300 nan 0.000 0.474 261 M N 0.322 120.065 119.600 0.239 0.000 2.080 261 M HA -0.249 4.232 4.480 0.001 0.000 0.260 261 M C 2.158 178.659 176.300 0.335 0.000 1.068 261 M CA 2.067 57.511 55.300 0.241 0.000 1.109 261 M CB -0.526 32.268 32.600 0.324 0.000 1.342 261 M HN 0.312 nan 8.290 nan 0.000 0.405 262 I N -0.376 120.348 120.570 0.257 0.000 2.248 262 I HA -0.351 3.819 4.170 0.001 0.000 0.248 262 I C 2.014 178.227 176.117 0.160 0.000 1.107 262 I CA 1.564 62.941 61.300 0.128 0.000 1.373 262 I CB -0.595 37.327 38.000 -0.130 0.000 1.055 262 I HN 0.302 nan 8.210 nan 0.000 0.418 263 Y N 0.676 121.013 120.300 0.061 0.000 2.128 263 Y HA -0.264 4.286 4.550 0.001 0.000 0.284 263 Y C 2.396 178.400 175.900 0.172 0.000 1.154 263 Y CA 1.596 59.754 58.100 0.096 0.000 1.149 263 Y CB -0.567 37.853 38.460 -0.068 0.000 0.976 263 Y HN 0.071 nan 8.280 nan 0.000 0.505 264 L N -1.778 119.563 121.223 0.197 0.000 2.043 264 L HA -0.270 4.070 4.340 0.001 0.000 0.212 264 L C 2.166 179.191 176.870 0.259 0.000 1.075 264 L CA 1.459 56.398 54.840 0.164 0.000 0.752 264 L CB -0.835 41.232 42.059 0.015 0.000 0.891 264 L HN 0.154 nan 8.230 nan 0.000 0.432 265 F N -1.362 118.724 119.950 0.227 0.000 2.134 265 F HA -0.258 4.269 4.527 0.001 0.000 0.299 265 F C 2.358 178.358 175.800 0.334 0.000 1.097 265 F CA 1.445 59.624 58.000 0.299 0.000 1.264 265 F CB -0.508 38.665 39.000 0.287 0.000 1.001 265 F HN -0.062 nan 8.300 nan 0.000 0.479 266 Y N -1.734 118.817 120.300 0.418 0.000 2.200 266 Y HA -0.228 4.322 4.550 0.001 0.000 0.290 266 Y C 2.275 178.347 175.900 0.288 0.000 1.137 266 Y CA 1.345 59.614 58.100 0.283 0.000 1.163 266 Y CB -0.867 37.675 38.460 0.137 0.000 0.988 266 Y HN 0.028 nan 8.280 nan 0.000 0.518 267 F N -0.169 119.982 119.950 0.336 0.000 2.075 267 F HA -0.232 4.295 4.527 0.001 0.000 0.297 267 F C 2.221 178.148 175.800 0.212 0.000 1.113 267 F CA 1.459 59.596 58.000 0.230 0.000 1.218 267 F CB -0.722 38.379 39.000 0.167 0.000 0.984 267 F HN -0.211 nan 8.300 nan 0.000 0.472 268 V N 0.436 120.514 119.914 0.274 0.000 2.343 268 V HA -0.322 3.798 4.120 0.001 0.000 0.247 268 V C 2.709 179.009 176.094 0.344 0.000 1.051 268 V CA 1.773 64.204 62.300 0.219 0.000 1.036 268 V CB -1.675 30.225 31.823 0.128 0.000 0.654 268 V HN 0.478 nan 8.190 nan 0.000 0.451 269 A N -0.288 122.810 122.820 0.464 0.000 1.908 269 A HA -0.172 4.148 4.320 0.001 0.000 0.218 269 A C 2.427 180.085 177.584 0.123 0.000 1.181 269 A CA 2.122 54.324 52.037 0.275 0.000 0.627 269 A CB -0.717 18.382 19.000 0.165 0.000 0.818 269 A HN 0.328 nan 8.150 nan 0.000 0.445 270 V N 0.763 120.720 119.914 0.071 0.000 2.295 270 V HA -0.267 3.853 4.120 0.001 0.000 0.246 270 V C 2.477 178.553 176.094 -0.030 0.000 1.049 270 V CA 1.895 64.192 62.300 -0.005 0.000 1.024 270 V CB -0.641 31.143 31.823 -0.065 0.000 0.648 270 V HN 0.534 nan 8.190 nan 0.000 0.447 271 I N -0.041 120.455 120.570 -0.124 0.000 2.118 271 I HA -0.242 3.929 4.170 0.001 0.000 0.241 271 I C 2.625 178.758 176.117 0.027 0.000 1.070 271 I CA 1.840 63.084 61.300 -0.093 0.000 1.327 271 I CB -1.467 36.461 38.000 -0.119 0.000 1.034 271 I HN 0.439 nan 8.210 nan 0.000 0.405 272 E N 1.514 121.776 120.200 0.103 0.000 2.049 272 E HA -0.201 4.150 4.350 0.001 0.000 0.198 272 E C 2.382 179.061 176.600 0.131 0.000 1.007 272 E CA 1.683 58.168 56.400 0.143 0.000 0.809 272 E CB -0.284 29.568 29.700 0.253 0.000 0.749 272 E HN 0.267 nan 8.360 nan 0.000 0.450 273 V N 0.951 120.948 119.914 0.138 0.000 2.324 273 V HA -0.293 3.827 4.120 0.001 0.000 0.250 273 V C 2.522 178.763 176.094 0.245 0.000 1.060 273 V CA 2.300 64.707 62.300 0.179 0.000 1.042 273 V CB -0.801 31.102 31.823 0.133 0.000 0.650 273 V HN 0.358 nan 8.190 nan 0.000 0.450 274 T N -0.522 114.146 114.554 0.190 0.000 2.701 274 T HA -0.154 4.196 4.350 0.001 0.000 0.263 274 T C 1.924 176.662 174.700 0.063 0.000 1.040 274 T CA 1.624 63.795 62.100 0.118 0.000 1.147 274 T CB -0.254 68.663 68.868 0.081 0.000 0.865 274 T HN 0.274 nan 8.240 nan 0.000 0.426 275 V N 1.796 121.744 119.914 0.056 0.000 2.255 275 V HA -0.259 3.862 4.120 0.001 0.000 0.247 275 V C 2.736 178.879 176.094 0.082 0.000 1.051 275 V CA 2.054 64.387 62.300 0.054 0.000 1.018 275 V CB -0.768 31.073 31.823 0.030 0.000 0.641 275 V HN 0.521 nan 8.190 nan 0.000 0.445 276 Q N -0.284 119.561 119.800 0.075 0.000 2.045 276 Q HA -0.346 3.994 4.340 0.001 0.000 0.206 276 Q C 2.278 178.301 176.000 0.038 0.000 0.991 276 Q CA 2.771 58.611 55.803 0.061 0.000 0.851 276 Q CB -0.346 28.443 28.738 0.086 0.000 0.911 276 Q HN 0.864 nan 8.270 nan 0.000 0.418 277 H N -0.841 118.181 119.070 -0.081 0.000 2.321 277 H HA -0.195 4.361 4.556 0.001 0.000 0.300 277 H C 1.862 177.100 175.328 -0.151 0.000 1.087 277 H CA 2.182 58.104 56.048 -0.211 0.000 1.319 277 H CB -0.671 28.673 29.762 -0.697 0.000 1.379 277 H HN 0.437 nan 8.280 nan 0.000 0.501 278 Y N 0.600 120.753 120.300 -0.244 0.000 2.081 278 Y HA -0.286 4.264 4.550 0.001 0.000 0.280 278 Y C 2.339 178.113 175.900 -0.210 0.000 1.163 278 Y CA 2.127 60.093 58.100 -0.223 0.000 1.135 278 Y CB -0.378 38.025 38.460 -0.095 0.000 0.970 278 Y HN 0.227 nan 8.280 nan 0.000 0.498 279 L N 0.196 121.411 121.223 -0.013 0.000 2.012 279 L HA -0.276 4.064 4.340 0.001 0.000 0.210 279 L C 2.566 179.341 176.870 -0.158 0.000 1.073 279 L CA 2.035 56.836 54.840 -0.065 0.000 0.748 279 L CB -0.668 41.394 42.059 0.006 0.000 0.891 279 L HN 0.190 nan 8.230 nan 0.000 0.431 280 K N 0.161 120.457 120.400 -0.173 0.000 2.032 280 K HA -0.189 4.132 4.320 0.001 0.000 0.209 280 K C 1.985 178.443 176.600 -0.237 0.000 1.048 280 K CA 1.705 57.887 56.287 -0.175 0.000 0.927 280 K CB -0.143 32.268 32.500 -0.148 0.000 0.712 280 K HN 0.040 nan 8.250 nan 0.000 0.441 281 V N 1.467 121.148 119.914 -0.388 0.000 2.343 281 V HA -0.190 3.930 4.120 0.001 0.000 0.247 281 V C 1.933 177.846 176.094 -0.301 0.000 1.051 281 V CA 1.912 63.988 62.300 -0.373 0.000 1.036 281 V CB -0.410 31.104 31.823 -0.516 0.000 0.654 281 V HN 0.426 nan 8.190 nan 0.000 0.451 282 E N -0.180 119.806 120.200 -0.356 0.000 2.485 282 E HA -0.012 4.339 4.350 0.001 0.000 0.194 282 E C 0.608 177.105 176.600 -0.172 0.000 1.098 282 E CA 0.317 56.541 56.400 -0.295 0.000 0.878 282 E CB -0.090 29.385 29.700 -0.376 0.000 0.939 282 E HN 0.580 nan 8.360 nan 0.000 0.503 283 S N 0.702 116.312 115.700 -0.149 0.000 3.581 283 S HA -0.225 4.246 4.470 0.001 0.000 0.354 283 S C 0.059 174.613 174.600 -0.076 0.000 1.059 283 S CA 1.114 59.254 58.200 -0.099 0.000 1.060 283 S CB -1.324 61.827 63.200 -0.080 0.000 0.908 283 S HN 0.623 nan 8.310 nan 0.000 0.475 284 Q N -2.201 117.552 119.800 -0.079 0.000 3.075 284 Q HA 0.383 4.724 4.340 0.001 0.000 0.318 284 Q C -2.849 173.124 176.000 -0.045 0.000 0.907 284 Q CA -1.840 53.932 55.803 -0.052 0.000 0.882 284 Q CB 0.860 29.575 28.738 -0.040 0.000 1.386 284 Q HN 0.173 nan 8.270 nan 0.000 0.408 285 P HA -0.029 nan 4.420 nan 0.000 0.234 285 P C 0.997 178.282 177.300 -0.025 0.000 1.167 285 P CA 1.065 64.145 63.100 -0.034 0.000 0.763 285 P CB 0.326 32.008 31.700 -0.031 0.000 0.835 286 A N 0.096 122.902 122.820 -0.024 0.000 1.930 286 A HA -0.101 4.219 4.320 0.001 0.000 0.215 286 A C 2.243 179.814 177.584 -0.021 0.000 1.176 286 A CA 0.843 52.868 52.037 -0.020 0.000 0.632 286 A CB -0.569 18.420 19.000 -0.018 0.000 0.819 286 A HN 0.010 nan 8.150 nan 0.000 0.445 287 R N -0.248 120.240 120.500 -0.019 0.000 2.066 287 R HA -0.058 4.283 4.340 0.001 0.000 0.232 287 R C 2.502 178.792 176.300 -0.018 0.000 1.131 287 R CA 1.282 57.372 56.100 -0.016 0.000 0.955 287 R CB -0.755 29.540 30.300 -0.009 0.000 0.851 287 R HN 0.485 nan 8.270 nan 0.000 0.432 288 A N 1.681 124.492 122.820 -0.015 0.000 1.883 288 A HA -0.159 4.162 4.320 0.001 0.000 0.217 288 A C 2.453 180.024 177.584 -0.021 0.000 1.186 288 A CA 2.000 54.031 52.037 -0.011 0.000 0.624 288 A CB -0.662 18.331 19.000 -0.012 0.000 0.822 288 A HN 0.397 nan 8.150 nan 0.000 0.444 289 A N 0.169 122.973 122.820 -0.026 0.000 1.902 289 A HA -0.099 4.221 4.320 0.001 0.000 0.217 289 A C 2.507 180.059 177.584 -0.054 0.000 1.181 289 A CA 2.452 54.467 52.037 -0.036 0.000 0.623 289 A CB -0.939 18.044 19.000 -0.027 0.000 0.818 289 A HN 0.964 nan 8.150 nan 0.000 0.443 290 S N -0.134 115.538 115.700 -0.047 0.000 2.387 290 S HA -0.038 4.432 4.470 0.001 0.000 0.226 290 S C 1.848 176.405 174.600 -0.073 0.000 1.026 290 S CA 1.148 59.315 58.200 -0.056 0.000 0.972 290 S CB -0.688 62.487 63.200 -0.042 0.000 0.814 290 S HN 0.453 nan 8.310 nan 0.000 0.477 291 I N 2.260 122.794 120.570 -0.060 0.000 2.179 291 I HA -0.194 3.977 4.170 0.001 0.000 0.242 291 I C 2.774 178.826 176.117 -0.109 0.000 1.088 291 I CA 1.661 62.922 61.300 -0.065 0.000 1.357 291 I CB -0.962 37.020 38.000 -0.031 0.000 1.051 291 I HN 0.327 nan 8.210 nan 0.000 0.409 292 T N 0.284 114.776 114.554 -0.104 0.000 2.684 292 T HA -0.191 4.159 4.350 0.001 0.000 0.267 292 T C 2.017 176.547 174.700 -0.284 0.000 1.036 292 T CA 1.252 63.259 62.100 -0.155 0.000 1.148 292 T CB -0.326 68.488 68.868 -0.090 0.000 0.863 292 T HN 0.278 nan 8.240 nan 0.000 0.436 293 R N 0.837 121.204 120.500 -0.221 0.000 2.105 293 R HA -0.047 4.294 4.340 0.001 0.000 0.239 293 R C 2.810 178.973 176.300 -0.229 0.000 1.135 293 R CA 1.351 57.315 56.100 -0.227 0.000 0.967 293 R CB -0.504 29.718 30.300 -0.131 0.000 0.861 293 R HN 0.410 nan 8.270 nan 0.000 0.442 294 A N 0.495 123.198 122.820 -0.195 0.000 1.873 294 A HA -0.136 4.185 4.320 0.001 0.000 0.215 294 A C 2.223 179.658 177.584 -0.247 0.000 1.186 294 A CA 1.683 53.615 52.037 -0.175 0.000 0.616 294 A CB -0.515 18.407 19.000 -0.131 0.000 0.823 294 A HN 0.241 nan 8.150 nan 0.000 0.442 295 S N -0.175 115.314 115.700 -0.351 0.000 2.387 295 S HA -0.231 4.239 4.470 0.001 0.000 0.230 295 S C 1.977 176.119 174.600 -0.765 0.000 1.035 295 S CA 1.655 59.529 58.200 -0.545 0.000 1.014 295 S CB -0.391 62.248 63.200 -0.936 0.000 0.836 295 S HN 0.600 nan 8.310 nan 0.000 0.466 296 R N 0.155 120.219 120.500 -0.728 0.000 2.139 296 R HA -0.045 4.295 4.340 0.001 0.000 0.243 296 R C 1.867 178.066 176.300 -0.169 0.000 1.145 296 R CA 1.396 57.166 56.100 -0.549 0.000 0.976 296 R CB -0.340 29.562 30.300 -0.664 0.000 0.866 296 R HN 0.432 nan 8.270 nan 0.000 0.449 297 I N -0.776 119.696 120.570 -0.163 0.000 2.729 297 I HA -0.008 4.163 4.170 0.001 0.000 0.256 297 I C 2.403 178.464 176.117 -0.093 0.000 1.115 297 I CA 0.524 61.782 61.300 -0.070 0.000 1.446 297 I CB -0.225 37.743 38.000 -0.054 0.000 1.176 297 I HN 0.061 nan 8.210 nan 0.000 0.446 298 A N 1.223 123.958 122.820 -0.143 0.000 1.859 298 A HA -0.259 4.062 4.320 0.001 0.000 0.217 298 A C 2.179 179.648 177.584 -0.192 0.000 1.198 298 A CA 1.839 53.777 52.037 -0.165 0.000 0.629 298 A CB -1.302 17.571 19.000 -0.211 0.000 0.830 298 A HN 0.313 nan 8.150 nan 0.000 0.446 299 F N 0.332 120.030 119.950 -0.421 0.000 2.043 299 F HA -0.163 4.364 4.527 0.001 0.000 0.297 299 F C -0.101 175.442 175.800 -0.428 0.000 1.118 299 F CA 2.645 60.337 58.000 -0.514 0.000 1.202 299 F CB -1.360 37.027 39.000 -1.022 0.000 0.965 299 F HN 0.223 nan 8.300 nan 0.000 0.482 300 P HA -0.115 nan 4.420 nan 0.000 0.216 300 P C 1.914 179.343 177.300 0.216 0.000 1.153 300 P CA 1.250 64.391 63.100 0.067 0.000 0.848 300 P CB -0.048 31.722 31.700 0.117 0.000 0.787 301 V N -0.128 119.847 119.914 0.102 0.000 2.255 301 V HA -0.210 3.911 4.120 0.001 0.000 0.247 301 V C 2.482 178.654 176.094 0.130 0.000 1.051 301 V CA 1.942 64.298 62.300 0.094 0.000 1.018 301 V CB -1.226 30.614 31.823 0.029 0.000 0.641 301 V HN -0.055 nan 8.190 nan 0.000 0.445 302 V N -0.795 119.192 119.914 0.121 0.000 2.490 302 V HA -0.267 3.853 4.120 0.001 0.000 0.250 302 V C 2.080 178.412 176.094 0.396 0.000 1.061 302 V CA 2.294 64.690 62.300 0.160 0.000 1.064 302 V CB -0.810 31.012 31.823 -0.001 0.000 0.670 302 V HN 0.563 nan 8.190 nan 0.000 0.461 303 F N 0.019 120.208 119.950 0.399 0.000 2.075 303 F HA -0.165 4.362 4.527 0.001 0.000 0.297 303 F C 2.256 178.177 175.800 0.202 0.000 1.113 303 F CA 1.688 59.866 58.000 0.296 0.000 1.218 303 F CB -0.080 39.073 39.000 0.254 0.000 0.984 303 F HN 0.050 nan 8.300 nan 0.000 0.472 304 L N 0.459 121.807 121.223 0.208 0.000 2.046 304 L HA -0.205 4.135 4.340 0.001 0.000 0.208 304 L C 2.161 179.050 176.870 0.032 0.000 1.077 304 L CA 1.702 56.595 54.840 0.088 0.000 0.747 304 L CB -0.902 41.253 42.059 0.160 0.000 0.896 304 L HN 0.302 nan 8.230 nan 0.000 0.432 305 L N 0.016 121.282 121.223 0.071 0.000 1.994 305 L HA -0.187 4.153 4.340 0.001 0.000 0.208 305 L C 2.932 179.835 176.870 0.056 0.000 1.071 305 L CA 1.460 56.333 54.840 0.056 0.000 0.745 305 L CB -0.976 41.118 42.059 0.059 0.000 0.892 305 L HN 0.331 nan 8.230 nan 0.000 0.431 306 A N 0.359 123.224 122.820 0.075 0.000 1.917 306 A HA -0.283 4.038 4.320 0.001 0.000 0.219 306 A C 1.980 179.590 177.584 0.042 0.000 1.182 306 A CA 2.444 54.537 52.037 0.094 0.000 0.633 306 A CB -0.833 18.278 19.000 0.186 0.000 0.819 306 A HN 0.473 nan 8.150 nan 0.000 0.448 307 N N -0.355 118.286 118.700 -0.097 0.000 2.120 307 N HA -0.086 4.654 4.740 0.001 0.000 0.188 307 N C 1.542 177.091 175.510 0.065 0.000 1.024 307 N CA 1.622 54.618 53.050 -0.090 0.000 0.852 307 N CB -0.359 37.964 38.487 -0.274 0.000 1.003 307 N HN 0.550 nan 8.380 nan 0.000 0.424 308 I N 0.543 121.147 120.570 0.056 0.000 2.127 308 I HA -0.281 3.889 4.170 0.001 0.000 0.241 308 I C 1.801 178.023 176.117 0.176 0.000 1.075 308 I CA 1.076 62.433 61.300 0.096 0.000 1.334 308 I CB -0.314 37.718 38.000 0.054 0.000 1.040 308 I HN 0.148 nan 8.210 nan 0.000 0.405 309 I N 0.283 120.949 120.570 0.160 0.000 2.151 309 I HA -0.346 3.824 4.170 0.001 0.000 0.243 309 I C 2.486 178.798 176.117 0.325 0.000 1.080 309 I CA 1.633 63.063 61.300 0.217 0.000 1.339 309 I CB -0.414 37.682 38.000 0.159 0.000 1.039 309 I HN 0.220 nan 8.210 nan 0.000 0.409 310 L N 0.261 121.677 121.223 0.321 0.000 2.017 310 L HA -0.208 4.132 4.340 0.001 0.000 0.208 310 L C 2.876 180.098 176.870 0.585 0.000 1.073 310 L CA 1.447 56.569 54.840 0.469 0.000 0.745 310 L CB -0.734 41.565 42.059 0.399 0.000 0.894 310 L HN 0.271 nan 8.230 nan 0.000 0.432 311 A N -0.303 122.797 122.820 0.467 0.000 1.940 311 A HA -0.287 4.034 4.320 0.001 0.000 0.219 311 A C 2.159 179.955 177.584 0.352 0.000 1.176 311 A CA 1.633 53.894 52.037 0.374 0.000 0.631 311 A CB -0.839 18.260 19.000 0.166 0.000 0.814 311 A HN 0.427 nan 8.150 nan 0.000 0.446 312 F N 0.543 120.608 119.950 0.192 0.000 2.051 312 F HA -0.144 4.384 4.527 0.001 0.000 0.296 312 F C 1.975 177.845 175.800 0.116 0.000 1.122 312 F CA 1.859 59.936 58.000 0.127 0.000 1.201 312 F CB -0.226 38.823 39.000 0.082 0.000 0.978 312 F HN 0.125 nan 8.300 nan 0.000 0.472 313 L N -0.912 120.346 121.223 0.058 0.000 2.127 313 L HA -0.246 4.094 4.340 0.001 0.000 0.211 313 L C 2.173 178.854 176.870 -0.316 0.000 1.089 313 L CA 1.389 56.147 54.840 -0.137 0.000 0.757 313 L CB -0.722 41.342 42.059 0.008 0.000 0.899 313 L HN 0.214 nan 8.230 nan 0.000 0.434 314 F N -1.974 117.887 119.950 -0.150 0.000 2.619 314 F HA 0.134 4.661 4.527 0.001 0.000 0.293 314 F C 0.858 176.234 175.800 -0.707 0.000 1.119 314 F CA 0.086 57.843 58.000 -0.404 0.000 1.445 314 F CB 0.288 39.028 39.000 -0.433 0.000 1.119 314 F HN -0.177 nan 8.300 nan 0.000 0.573 315 F N 0.000 119.870 119.950 -0.134 0.000 2.286 315 F HA 0.000 4.527 4.527 0.001 0.000 0.279 315 F CA 0.000 57.897 58.000 -0.172 0.000 1.383 315 F CB 0.000 38.878 39.000 -0.204 0.000 1.145 315 F HN 0.000 nan 8.300 nan 0.000 0.574