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 2vq0_1_C DATA FIRST_RESID 56 DATA SEQUENCE PTQAVRIRNP AVSSSRGGIT VLTHSELSAE IGVTDSIVVS SELVMPYTVG DATA SEQUENCE TWLRGVAANW SKYSWLSVRY TYIPSCPSST AGSIHMGFQY DMADTVPVSV DATA SEQUENCE NQLSNLRGYV SGQVWSGSAG LcFINGTRcS DTSTAISTTL DVSKLGKKWY DATA SEQUENCE PYKTSADYAT AVGVDVNIAT PLVPARLVIA LLDGSSSTAV AAGRIYCTYT DATA SEQUENCE IQMIEPTASA LNN 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 56 P HA 0.000 nan 4.420 nan 0.000 0.216 56 P C 0.000 177.293 177.300 -0.011 0.000 1.155 56 P CA 0.000 63.094 63.100 -0.010 0.000 0.800 56 P CB 0.000 31.694 31.700 -0.010 0.000 0.726 57 T N -3.426 111.123 114.554 -0.008 0.000 14.226 57 T HA 0.521 4.871 4.350 0.000 0.000 0.419 57 T C 1.164 175.848 174.700 -0.026 0.000 1.441 57 T CA 3.175 65.267 62.100 -0.012 0.000 2.330 57 T CB -1.905 66.957 68.868 -0.010 0.000 2.755 57 T HN 2.639 nan 8.240 nan 0.000 0.201 58 Q N -1.690 118.090 119.800 -0.033 0.000 2.975 58 Q HA 0.934 5.274 4.340 0.000 0.000 0.324 58 Q C -0.546 175.427 176.000 -0.044 0.000 0.830 58 Q CA 0.737 56.514 55.803 -0.043 0.000 0.818 58 Q CB -0.192 28.511 28.738 -0.059 0.000 1.440 58 Q HN 2.805 nan 8.270 nan 0.000 0.475 59 A N -0.003 122.786 122.820 -0.052 0.000 2.355 59 A HA 0.805 5.125 4.320 0.000 0.000 0.317 59 A C -0.397 177.142 177.584 -0.075 0.000 1.094 59 A CA -0.312 51.694 52.037 -0.051 0.000 0.764 59 A CB 1.468 20.443 19.000 -0.042 0.000 1.230 59 A HN 1.560 nan 8.150 nan 0.000 0.448 60 V N 2.122 121.987 119.914 -0.082 0.000 2.498 60 V HA 0.493 4.613 4.120 0.000 0.000 0.279 60 V C 0.402 176.427 176.094 -0.115 0.000 1.048 60 V CA -0.017 62.203 62.300 -0.134 0.000 0.967 60 V CB 0.678 32.407 31.823 -0.156 0.000 0.988 60 V HN 0.867 nan 8.190 nan 0.000 0.473 61 R N 4.231 124.650 120.500 -0.136 0.000 2.510 61 R HA 0.586 4.926 4.340 0.000 0.000 0.294 61 R C -1.183 175.039 176.300 -0.130 0.000 1.056 61 R CA -0.423 55.614 56.100 -0.105 0.000 0.918 61 R CB 1.721 31.974 30.300 -0.078 0.000 1.187 61 R HN 0.674 nan 8.270 nan 0.000 0.437 62 I N 2.421 122.917 120.570 -0.123 0.000 2.428 62 I HA 0.461 4.631 4.170 0.000 0.000 0.296 62 I C 1.010 177.077 176.117 -0.083 0.000 0.985 62 I CA -0.637 60.581 61.300 -0.137 0.000 1.260 62 I CB 1.354 39.261 38.000 -0.154 0.000 1.389 62 I HN 0.558 nan 8.210 nan 0.000 0.484 63 R N 4.240 124.694 120.500 -0.077 0.000 2.459 63 R HA 0.327 4.667 4.340 0.000 0.000 0.281 63 R C -0.056 176.253 176.300 0.015 0.000 1.050 63 R CA -0.725 55.353 56.100 -0.037 0.000 1.055 63 R CB -0.146 30.131 30.300 -0.039 0.000 1.045 63 R HN 0.718 nan 8.270 nan 0.000 0.495 64 N N 3.358 122.041 118.700 -0.029 0.000 2.294 64 N HA 0.031 4.771 4.740 0.000 0.000 0.248 64 N C -2.029 173.413 175.510 -0.115 0.000 1.242 64 N CA -0.546 52.448 53.050 -0.094 0.000 0.848 64 N CB 0.551 38.984 38.487 -0.090 0.000 1.084 64 N HN 0.591 nan 8.380 nan 0.000 0.457 65 P HA 0.169 nan 4.420 nan 0.000 0.272 65 P C -1.218 176.019 177.300 -0.104 0.000 1.230 65 P CA -0.369 62.493 63.100 -0.398 0.000 0.788 65 P CB 0.690 31.791 31.700 -0.998 0.000 0.949 66 A N 2.140 124.965 122.820 0.008 0.000 2.318 66 A HA 0.593 4.913 4.320 0.000 0.000 0.317 66 A C -0.703 176.932 177.584 0.084 0.000 1.159 66 A CA -0.602 51.460 52.037 0.042 0.000 0.799 66 A CB 0.848 19.871 19.000 0.037 0.000 1.194 66 A HN 0.313 nan 8.150 nan 0.000 0.479 67 V N 2.290 122.255 119.914 0.086 0.000 2.588 67 V HA 0.768 4.889 4.120 0.000 0.000 0.304 67 V C -0.109 176.027 176.094 0.071 0.000 1.042 67 V CA -0.338 62.017 62.300 0.092 0.000 0.877 67 V CB 1.845 33.748 31.823 0.133 0.000 0.996 67 V HN 1.162 nan 8.190 nan 0.000 0.425 68 S N 2.020 117.753 115.700 0.056 0.000 2.540 68 S HA 0.631 5.101 4.470 0.000 0.000 0.275 68 S C -0.735 173.897 174.600 0.054 0.000 1.123 68 S CA -0.731 57.501 58.200 0.054 0.000 0.907 68 S CB 1.988 65.215 63.200 0.046 0.000 1.081 68 S HN 0.489 nan 8.310 nan 0.000 0.476 69 S N 2.085 117.825 115.700 0.066 0.000 2.466 69 S HA 0.382 4.852 4.470 0.000 0.000 0.313 69 S C 0.005 174.642 174.600 0.061 0.000 1.078 69 S CA -0.515 57.731 58.200 0.076 0.000 1.115 69 S CB 0.701 63.958 63.200 0.095 0.000 1.006 69 S HN 0.756 nan 8.310 nan 0.000 0.487 70 S N 3.739 119.472 115.700 0.056 0.000 3.072 70 S HA 0.319 4.789 4.470 0.000 0.000 0.306 70 S C 0.997 175.629 174.600 0.054 0.000 1.207 70 S CA -0.681 57.551 58.200 0.052 0.000 1.008 70 S CB -0.576 62.656 63.200 0.054 0.000 1.390 70 S HN 0.870 nan 8.310 nan 0.000 0.523 71 R N 2.288 122.817 120.500 0.048 0.000 2.839 71 R HA 0.221 4.561 4.340 0.000 0.000 0.261 71 R C 1.335 177.659 176.300 0.040 0.000 0.824 71 R CA 0.964 57.089 56.100 0.042 0.000 1.091 71 R CB -1.601 28.719 30.300 0.034 0.000 0.908 71 R HN 1.728 nan 8.270 nan 0.000 0.408 72 G N -0.511 108.311 108.800 0.036 0.000 2.559 72 G HA2 0.373 4.333 3.960 0.000 0.000 0.202 72 G HA3 0.373 4.333 3.960 0.000 0.000 0.202 72 G C 1.107 176.019 174.900 0.019 0.000 0.992 72 G CA 0.956 46.073 45.100 0.027 0.000 0.764 72 G HN 2.359 nan 8.290 nan 0.000 0.525 73 G N -0.319 108.503 108.800 0.038 0.000 2.284 73 G HA2 -0.187 3.773 3.960 0.000 0.000 0.216 73 G HA3 -0.187 3.773 3.960 0.000 0.000 0.216 73 G C 0.469 175.419 174.900 0.084 0.000 1.009 73 G CA 0.076 45.205 45.100 0.048 0.000 0.625 73 G HN 1.148 nan 8.290 nan 0.000 0.501 74 I N 2.731 123.340 120.570 0.065 0.000 2.556 74 I HA 0.384 4.554 4.170 0.000 0.000 0.284 74 I C 0.194 176.337 176.117 0.042 0.000 1.114 74 I CA 0.359 61.699 61.300 0.066 0.000 1.418 74 I CB 1.114 39.180 38.000 0.110 0.000 1.394 74 I HN 0.029 nan 8.210 nan 0.000 0.552 75 T N 5.973 120.488 114.554 -0.064 0.000 2.792 75 T HA 0.442 4.792 4.350 0.000 0.000 0.280 75 T C -0.256 174.331 174.700 -0.189 0.000 0.990 75 T CA -0.489 61.538 62.100 -0.121 0.000 0.960 75 T CB 1.707 70.422 68.868 -0.254 0.000 0.939 75 T HN 0.210 nan 8.240 nan 0.000 0.439 76 V N 5.018 124.890 119.914 -0.071 0.000 2.357 76 V HA 0.449 4.569 4.120 0.000 0.000 0.284 76 V C -0.225 175.876 176.094 0.012 0.000 1.018 76 V CA -0.826 61.458 62.300 -0.027 0.000 0.841 76 V CB 1.457 33.296 31.823 0.026 0.000 0.991 76 V HN 0.714 nan 8.190 nan 0.000 0.437 77 L N 4.920 126.166 121.223 0.038 0.000 2.307 77 L HA 0.697 5.037 4.340 0.000 0.000 0.284 77 L C -0.438 176.587 176.870 0.258 0.000 1.023 77 L CA 0.065 54.997 54.840 0.153 0.000 0.810 77 L CB 2.049 44.215 42.059 0.177 0.000 1.231 77 L HN 0.645 nan 8.230 nan 0.000 0.423 78 T N 2.890 117.570 114.554 0.211 0.000 2.840 78 T HA 0.575 4.925 4.350 0.000 0.000 0.287 78 T C -1.327 173.418 174.700 0.076 0.000 0.991 78 T CA -0.437 61.745 62.100 0.135 0.000 0.964 78 T CB 1.158 70.065 68.868 0.064 0.000 0.954 78 T HN 0.681 nan 8.240 nan 0.000 0.438 79 H N 0.554 119.367 119.070 -0.430 0.000 2.967 79 H HA 0.635 5.191 4.556 0.000 0.000 0.318 79 H C -1.494 173.361 175.328 -0.788 0.000 1.375 79 H CA -0.475 55.279 56.048 -0.490 0.000 1.132 79 H CB 1.501 31.162 29.762 -0.168 0.000 1.848 79 H HN 0.523 nan 8.280 nan 0.000 0.524 80 S N 1.143 116.200 115.700 -1.072 0.000 2.532 80 S HA 0.544 5.014 4.470 0.000 0.000 0.299 80 S C -1.172 173.085 174.600 -0.570 0.000 1.105 80 S CA -0.836 56.960 58.200 -0.673 0.000 1.018 80 S CB 1.510 64.462 63.200 -0.413 0.000 1.021 80 S HN 0.507 nan 8.310 nan 0.000 0.483 81 E N 1.187 121.325 120.200 -0.103 0.000 2.367 81 E HA 0.341 4.691 4.350 0.000 0.000 0.273 81 E C -1.248 175.488 176.600 0.227 0.000 0.903 81 E CA -0.826 55.630 56.400 0.094 0.000 0.764 81 E CB 2.049 31.888 29.700 0.231 0.000 1.252 81 E HN 0.412 nan 8.360 nan 0.000 0.446 82 L N 2.104 123.446 121.223 0.198 0.000 2.433 82 L HA 0.068 4.409 4.340 0.000 0.000 0.275 82 L C 0.855 177.705 176.870 -0.034 0.000 1.128 82 L CA 0.452 55.228 54.840 -0.106 0.000 0.875 82 L CB 0.828 42.777 42.059 -0.184 0.000 1.171 82 L HN 0.596 nan 8.230 nan 0.000 0.463 83 S N 3.575 119.258 115.700 -0.028 0.000 2.421 83 S HA 0.324 4.794 4.470 0.000 0.000 0.224 83 S C 0.352 174.953 174.600 0.001 0.000 1.035 83 S CA 0.544 58.785 58.200 0.069 0.000 0.953 83 S CB 0.213 63.540 63.200 0.211 0.000 0.810 83 S HN 0.814 nan 8.310 nan 0.000 0.497 84 A N 0.516 123.294 122.820 -0.069 0.000 2.605 84 A HA 0.604 4.924 4.320 0.000 0.000 0.294 84 A C -1.529 176.003 177.584 -0.088 0.000 1.062 84 A CA -0.781 51.217 52.037 -0.065 0.000 0.682 84 A CB 0.914 19.885 19.000 -0.049 0.000 1.278 84 A HN 0.320 nan 8.150 nan 0.000 0.410 85 E N 1.297 121.462 120.200 -0.058 0.000 2.266 85 E HA 0.492 4.842 4.350 0.000 0.000 0.277 85 E C -0.821 175.776 176.600 -0.004 0.000 1.018 85 E CA -0.594 55.781 56.400 -0.042 0.000 0.840 85 E CB 1.580 31.260 29.700 -0.032 0.000 1.082 85 E HN 0.435 nan 8.360 nan 0.000 0.395 86 I N 1.215 121.805 120.570 0.033 0.000 2.530 86 I HA 0.437 4.607 4.170 0.000 0.000 0.297 86 I C 0.391 176.539 176.117 0.052 0.000 1.011 86 I CA -0.524 60.810 61.300 0.058 0.000 1.107 86 I CB 1.580 39.672 38.000 0.153 0.000 1.285 86 I HN 0.534 nan 8.210 nan 0.000 0.436 87 G N 4.910 113.727 108.800 0.027 0.000 2.687 87 G HA2 0.604 4.564 3.960 0.000 0.000 0.301 87 G HA3 0.604 4.564 3.960 0.000 0.000 0.301 87 G C -1.326 173.582 174.900 0.014 0.000 1.416 87 G CA -0.315 44.800 45.100 0.025 0.000 1.005 87 G HN 0.283 nan 8.290 nan 0.000 0.509 88 V N 1.694 121.621 119.914 0.022 0.000 2.472 88 V HA 0.798 4.918 4.120 0.000 0.000 0.290 88 V C 0.701 176.806 176.094 0.018 0.000 1.037 88 V CA -0.324 61.984 62.300 0.014 0.000 0.908 88 V CB 1.239 33.075 31.823 0.021 0.000 0.985 88 V HN 1.091 nan 8.190 nan 0.000 0.454 89 T N -0.867 113.696 114.554 0.014 0.000 2.858 89 T HA 0.351 4.701 4.350 0.000 0.000 0.285 89 T C 0.602 175.312 174.700 0.017 0.000 1.052 89 T CA -0.106 62.003 62.100 0.015 0.000 1.009 89 T CB 1.857 70.731 68.868 0.010 0.000 1.241 89 T HN 0.656 nan 8.240 nan 0.000 0.542 90 D N -0.052 120.358 120.400 0.015 0.000 2.277 90 D HA 0.114 4.754 4.640 0.000 0.000 0.208 90 D C 1.068 177.377 176.300 0.014 0.000 0.962 90 D CA 0.462 54.472 54.000 0.016 0.000 0.865 90 D CB -0.552 40.257 40.800 0.014 0.000 0.939 90 D HN 0.804 nan 8.370 nan 0.000 0.510 91 S N 0.777 116.483 115.700 0.010 0.000 2.608 91 S HA 0.450 4.920 4.470 0.000 0.000 0.291 91 S C 0.164 174.768 174.600 0.007 0.000 1.146 91 S CA -0.807 57.397 58.200 0.007 0.000 1.043 91 S CB 1.204 64.406 63.200 0.003 0.000 1.037 91 S HN 0.096 nan 8.310 nan 0.000 0.520 92 I N 2.512 123.085 120.570 0.004 0.000 2.754 92 I HA 0.354 4.524 4.170 0.000 0.000 0.285 92 I C -0.292 175.824 176.117 -0.001 0.000 1.166 92 I CA 0.247 61.549 61.300 0.004 0.000 1.417 92 I CB 1.129 39.125 38.000 -0.007 0.000 1.382 92 I HN 0.416 nan 8.210 nan 0.000 0.588 93 V N 8.671 128.584 119.914 -0.001 0.000 2.610 93 V HA 0.408 4.528 4.120 0.000 0.000 0.298 93 V C -0.962 175.124 176.094 -0.013 0.000 1.067 93 V CA -0.485 61.810 62.300 -0.008 0.000 0.894 93 V CB 1.904 33.723 31.823 -0.007 0.000 1.015 93 V HN 0.494 nan 8.190 nan 0.000 0.432 94 V N 4.478 124.380 119.914 -0.020 0.000 2.435 94 V HA 0.984 5.105 4.120 0.000 0.000 0.290 94 V C 0.064 176.137 176.094 -0.035 0.000 1.030 94 V CA 0.097 62.379 62.300 -0.029 0.000 0.881 94 V CB 1.174 32.978 31.823 -0.033 0.000 0.983 94 V HN 1.128 nan 8.190 nan 0.000 0.445 95 S N 2.983 118.654 115.700 -0.049 0.000 2.634 95 S HA 0.937 5.407 4.470 0.000 0.000 0.296 95 S C -0.293 174.260 174.600 -0.078 0.000 1.104 95 S CA -0.252 57.915 58.200 -0.055 0.000 0.920 95 S CB 1.895 65.062 63.200 -0.055 0.000 1.111 95 S HN 1.700 nan 8.310 nan 0.000 0.493 96 S N -0.099 115.554 115.700 -0.077 0.000 2.536 96 S HA 0.758 5.228 4.470 0.000 0.000 0.287 96 S C -1.293 173.242 174.600 -0.108 0.000 1.101 96 S CA -0.740 57.401 58.200 -0.099 0.000 0.950 96 S CB 1.631 64.790 63.200 -0.069 0.000 1.056 96 S HN 0.814 nan 8.310 nan 0.000 0.481 97 E N 1.525 121.636 120.200 -0.149 0.000 2.224 97 E HA 0.491 4.841 4.350 0.000 0.000 0.265 97 E C -1.116 175.415 176.600 -0.116 0.000 0.878 97 E CA -0.536 55.780 56.400 -0.140 0.000 0.759 97 E CB 1.208 30.786 29.700 -0.203 0.000 1.164 97 E HN 0.710 nan 8.360 nan 0.000 0.414 98 L N 3.650 124.814 121.223 -0.099 0.000 2.455 98 L HA 0.166 4.506 4.340 0.000 0.000 0.272 98 L C 0.456 177.324 176.870 -0.004 0.000 1.174 98 L CA -0.378 54.404 54.840 -0.097 0.000 0.869 98 L CB 0.893 42.815 42.059 -0.229 0.000 1.130 98 L HN 0.395 nan 8.230 nan 0.000 0.474 99 V N 7.072 127.013 119.914 0.044 0.000 2.135 99 V HA 0.213 4.333 4.120 0.000 0.000 0.287 99 V C 0.156 176.417 176.094 0.277 0.000 1.607 99 V CA -0.067 62.298 62.300 0.109 0.000 1.585 99 V CB -0.027 31.820 31.823 0.040 0.000 1.470 99 V HN 0.725 nan 8.190 nan 0.000 0.513 100 M N 6.256 126.005 119.600 0.248 0.000 2.326 100 M HA 0.554 5.034 4.480 0.000 0.000 0.306 100 M C -1.791 174.583 176.300 0.124 0.000 1.054 100 M CA -1.906 53.535 55.300 0.235 0.000 0.922 100 M CB 2.509 35.096 32.600 -0.020 0.000 1.632 100 M HN 0.125 nan 8.290 nan 0.000 0.436 101 P HA -0.324 nan 4.420 nan 0.000 0.222 101 P C 1.107 178.288 177.300 -0.199 0.000 1.157 101 P CA 2.079 64.995 63.100 -0.307 0.000 0.905 101 P CB -0.413 30.746 31.700 -0.902 0.000 0.792 102 Y N 1.731 121.747 120.300 -0.473 0.000 2.165 102 Y HA -0.188 4.362 4.550 0.000 0.000 0.286 102 Y C 2.391 178.218 175.900 -0.120 0.000 1.155 102 Y CA 2.712 60.622 58.100 -0.316 0.000 1.164 102 Y CB -1.220 37.015 38.460 -0.375 0.000 0.978 102 Y HN 0.143 nan 8.280 nan 0.000 0.513 103 T N -4.101 110.583 114.554 0.216 0.000 3.044 103 T HA 0.071 4.421 4.350 0.000 0.000 0.250 103 T C 1.852 176.632 174.700 0.134 0.000 1.081 103 T CA 0.692 62.900 62.100 0.181 0.000 1.040 103 T CB -0.665 68.242 68.868 0.066 0.000 0.962 103 T HN 0.093 nan 8.240 nan 0.000 0.506 104 V N 1.547 121.541 119.914 0.133 0.000 2.295 104 V HA 0.236 4.356 4.120 0.000 0.000 0.246 104 V C 1.554 177.757 176.094 0.182 0.000 1.049 104 V CA 1.613 64.012 62.300 0.166 0.000 1.024 104 V CB -0.967 30.924 31.823 0.112 0.000 0.648 104 V HN 0.827 nan 8.190 nan 0.000 0.447 105 G N -1.884 107.009 108.800 0.156 0.000 2.742 105 G HA2 0.431 4.391 3.960 0.000 0.000 0.296 105 G HA3 0.431 4.391 3.960 0.000 0.000 0.296 105 G C 0.372 175.372 174.900 0.167 0.000 1.436 105 G CA 0.374 45.598 45.100 0.207 0.000 0.928 105 G HN 0.085 nan 8.290 nan 0.000 0.520 106 T N -0.806 113.855 114.554 0.177 0.000 2.699 106 T HA -0.224 4.126 4.350 0.000 0.000 0.268 106 T C 1.744 176.558 174.700 0.190 0.000 1.036 106 T CA 1.884 64.069 62.100 0.142 0.000 1.147 106 T CB -0.154 68.808 68.868 0.157 0.000 0.862 106 T HN 0.505 nan 8.240 nan 0.000 0.446 107 W N 1.405 122.776 121.300 0.119 0.000 2.408 107 W HA 0.251 4.911 4.660 0.000 0.000 0.311 107 W C 2.149 178.740 176.519 0.121 0.000 1.190 107 W CA 0.163 57.584 57.345 0.126 0.000 1.321 107 W CB -0.704 28.869 29.460 0.188 0.000 1.143 107 W HN 0.137 nan 8.180 nan 0.000 0.501 108 L N 1.080 122.512 121.223 0.349 0.000 2.051 108 L HA -0.319 4.021 4.340 0.000 0.000 0.214 108 L C 2.803 179.647 176.870 -0.043 0.000 1.076 108 L CA 2.260 57.169 54.840 0.116 0.000 0.758 108 L CB -0.716 41.360 42.059 0.028 0.000 0.890 108 L HN 0.058 nan 8.230 nan 0.000 0.433 109 R N -0.401 120.074 120.500 -0.041 0.000 2.112 109 R HA -0.209 4.131 4.340 0.000 0.000 0.242 109 R C 2.078 178.339 176.300 -0.066 0.000 1.137 109 R CA 1.987 58.018 56.100 -0.115 0.000 0.944 109 R CB -0.701 29.429 30.300 -0.283 0.000 0.857 109 R HN 0.536 nan 8.270 nan 0.000 0.435 110 G N -0.103 108.603 108.800 -0.156 0.000 2.404 110 G HA2 -0.171 3.789 3.960 0.000 0.000 0.215 110 G HA3 -0.171 3.789 3.960 0.000 0.000 0.215 110 G C 1.469 176.234 174.900 -0.224 0.000 1.174 110 G CA 0.796 45.778 45.100 -0.198 0.000 0.780 110 G HN 0.234 nan 8.290 nan 0.000 0.537 111 V N 1.837 121.533 119.914 -0.364 0.000 2.233 111 V HA -0.172 3.948 4.120 0.000 0.000 0.247 111 V C 3.348 179.490 176.094 0.081 0.000 1.050 111 V CA 2.187 64.320 62.300 -0.278 0.000 1.010 111 V CB -1.111 30.368 31.823 -0.574 0.000 0.637 111 V HN 0.450 nan 8.190 nan 0.000 0.444 112 A N -0.124 122.739 122.820 0.072 0.000 2.070 112 A HA -0.072 4.248 4.320 0.000 0.000 0.220 112 A C 2.375 180.075 177.584 0.193 0.000 1.159 112 A CA 1.824 53.998 52.037 0.229 0.000 0.656 112 A CB -0.729 18.348 19.000 0.128 0.000 0.800 112 A HN 0.629 nan 8.150 nan 0.000 0.453 113 A N 0.722 123.447 122.820 -0.158 0.000 1.978 113 A HA -0.225 4.095 4.320 0.000 0.000 0.220 113 A C 1.604 178.918 177.584 -0.450 0.000 1.170 113 A CA 1.832 53.354 52.037 -0.859 0.000 0.636 113 A CB -0.755 17.917 19.000 -0.547 0.000 0.810 113 A HN 0.640 nan 8.150 nan 0.000 0.448 114 N N -1.384 117.194 118.700 -0.204 0.000 2.575 114 N HA -0.003 4.737 4.740 0.000 0.000 0.192 114 N C -0.433 174.806 175.510 -0.452 0.000 1.200 114 N CA 0.409 53.232 53.050 -0.378 0.000 0.897 114 N CB 0.090 38.221 38.487 -0.594 0.000 0.990 114 N HN 0.622 nan 8.380 nan 0.000 0.449 115 W N -0.563 120.652 121.300 -0.143 0.000 2.839 115 W HA 0.272 4.932 4.660 0.000 0.000 0.334 115 W C 0.843 177.356 176.519 -0.010 0.000 1.064 115 W CA -0.980 56.334 57.345 -0.052 0.000 1.236 115 W CB 1.594 31.058 29.460 0.006 0.000 1.405 115 W HN -0.125 nan 8.180 nan 0.000 0.478 116 S N 2.267 118.077 115.700 0.183 0.000 2.370 116 S HA -0.090 4.380 4.470 0.000 0.000 0.226 116 S C 0.648 175.400 174.600 0.254 0.000 1.033 116 S CA 1.471 59.762 58.200 0.152 0.000 1.011 116 S CB 0.167 63.409 63.200 0.071 0.000 0.852 116 S HN 0.375 nan 8.310 nan 0.000 0.457 117 K N -1.159 119.405 120.400 0.273 0.000 2.409 117 K HA 0.555 4.875 4.320 0.000 0.000 0.252 117 K C -1.403 175.477 176.600 0.465 0.000 1.036 117 K CA -0.904 55.581 56.287 0.331 0.000 0.871 117 K CB 1.946 34.530 32.500 0.140 0.000 1.374 117 K HN 0.284 nan 8.250 nan 0.000 0.459 118 Y N -2.905 117.579 120.300 0.306 0.000 2.788 118 Y HA 0.676 5.226 4.550 0.000 0.000 0.335 118 Y C -1.329 174.687 175.900 0.194 0.000 1.287 118 Y CA -1.158 57.079 58.100 0.229 0.000 1.068 118 Y CB 1.535 39.923 38.460 -0.119 0.000 1.340 118 Y HN 0.433 nan 8.280 nan 0.000 0.449 119 S N 0.179 115.791 115.700 -0.147 0.000 2.603 119 S HA 0.397 4.867 4.470 0.000 0.000 0.274 119 S C -2.052 172.426 174.600 -0.204 0.000 1.168 119 S CA -0.649 57.263 58.200 -0.480 0.000 0.963 119 S CB 0.342 62.895 63.200 -1.080 0.000 1.078 119 S HN 0.683 nan 8.310 nan 0.000 0.477 120 W N 4.931 126.229 121.300 -0.003 0.000 2.210 120 W HA 0.325 4.985 4.660 0.000 0.000 0.330 120 W C 1.185 177.674 176.519 -0.050 0.000 1.334 120 W CA -0.344 57.017 57.345 0.026 0.000 1.227 120 W CB 0.604 30.076 29.460 0.021 0.000 1.178 120 W HN 0.619 nan 8.180 nan 0.000 0.560 121 L N 2.362 123.764 121.223 0.299 0.000 2.577 121 L HA 0.189 4.529 4.340 0.000 0.000 0.225 121 L C 0.538 177.465 176.870 0.094 0.000 1.053 121 L CA 0.531 55.446 54.840 0.126 0.000 0.866 121 L CB 0.410 42.525 42.059 0.094 0.000 1.132 121 L HN 0.376 nan 8.230 nan 0.000 0.486 122 S N -0.228 115.547 115.700 0.124 0.000 2.599 122 S HA 0.461 4.931 4.470 0.000 0.000 0.269 122 S C -1.287 173.285 174.600 -0.046 0.000 1.135 122 S CA -0.480 57.727 58.200 0.011 0.000 1.027 122 S CB 1.228 64.423 63.200 -0.009 0.000 1.129 122 S HN -0.159 nan 8.310 nan 0.000 0.458 123 V N 5.742 125.541 119.914 -0.192 0.000 2.487 123 V HA 0.697 4.817 4.120 0.000 0.000 0.298 123 V C 0.036 175.936 176.094 -0.322 0.000 1.028 123 V CA -0.710 61.357 62.300 -0.388 0.000 0.860 123 V CB 1.701 33.102 31.823 -0.703 0.000 0.991 123 V HN 0.828 nan 8.190 nan 0.000 0.427 124 R N 3.895 124.176 120.500 -0.365 0.000 2.500 124 R HA 0.435 4.775 4.340 0.000 0.000 0.299 124 R C -2.051 174.108 176.300 -0.235 0.000 1.038 124 R CA -0.572 55.382 56.100 -0.244 0.000 0.903 124 R CB 1.270 31.420 30.300 -0.250 0.000 1.177 124 R HN 0.632 nan 8.270 nan 0.000 0.455 125 Y N 2.443 122.773 120.300 0.050 0.000 2.425 125 Y HA 0.261 4.811 4.550 0.000 0.000 0.347 125 Y C 0.168 176.122 175.900 0.089 0.000 0.976 125 Y CA -0.065 58.068 58.100 0.055 0.000 1.190 125 Y CB 2.043 40.509 38.460 0.010 0.000 1.136 125 Y HN 0.364 nan 8.280 nan 0.000 0.517 126 T N 4.007 118.727 114.554 0.277 0.000 2.779 126 T HA 0.194 4.544 4.350 0.000 0.000 0.280 126 T C -1.191 173.667 174.700 0.263 0.000 0.987 126 T CA -0.646 61.620 62.100 0.276 0.000 0.966 126 T CB 0.451 69.505 68.868 0.309 0.000 0.933 126 T HN 0.400 nan 8.240 nan 0.000 0.442 127 Y N 4.709 125.065 120.300 0.093 0.000 2.313 127 Y HA 0.559 5.109 4.550 0.000 0.000 0.332 127 Y C -0.874 175.058 175.900 0.053 0.000 1.071 127 Y CA -1.343 56.785 58.100 0.048 0.000 1.169 127 Y CB 0.413 38.856 38.460 -0.030 0.000 1.192 127 Y HN 0.412 nan 8.280 nan 0.000 0.487 128 I N 8.913 129.075 120.570 -0.680 0.000 2.498 128 I HA 0.346 4.516 4.170 0.000 0.000 0.290 128 I C -2.459 173.171 176.117 -0.813 0.000 1.032 128 I CA -2.759 58.237 61.300 -0.506 0.000 1.073 128 I CB 1.898 39.845 38.000 -0.088 0.000 1.251 128 I HN 0.518 nan 8.210 nan 0.000 0.426 129 P HA 0.257 nan 4.420 nan 0.000 0.276 129 P C -0.076 177.169 177.300 -0.091 0.000 1.252 129 P CA -0.195 62.766 63.100 -0.232 0.000 0.802 129 P CB 1.379 33.080 31.700 0.002 0.000 1.035 130 S N -2.010 113.688 115.700 -0.002 0.000 3.051 130 S HA 0.206 4.676 4.470 0.000 0.000 0.250 130 S C 0.401 175.027 174.600 0.044 0.000 0.906 130 S CA -0.508 57.700 58.200 0.014 0.000 1.234 130 S CB -1.461 61.740 63.200 0.002 0.000 1.175 130 S HN 0.718 nan 8.310 nan 0.000 0.635 131 C N 0.013 119.362 119.300 0.082 0.000 2.871 131 C HA 1.011 5.471 4.460 0.000 0.000 0.351 131 C C -3.042 172.000 174.990 0.087 0.000 1.338 131 C CA -1.928 57.141 59.018 0.085 0.000 1.686 131 C CB 0.500 28.311 27.740 0.118 0.000 2.135 131 C HN 0.290 nan 8.230 nan 0.000 0.476 132 P HA 0.402 nan 4.420 nan 0.000 0.287 132 P C 0.551 177.734 177.300 -0.195 0.000 1.279 132 P CA -0.428 62.645 63.100 -0.046 0.000 0.867 132 P CB 1.260 32.914 31.700 -0.077 0.000 1.127 133 S N -0.729 114.709 115.700 -0.437 0.000 2.488 133 S HA -0.183 4.287 4.470 0.000 0.000 0.246 133 S C 1.430 175.392 174.600 -1.063 0.000 0.992 133 S CA 1.445 58.873 58.200 -1.287 0.000 0.963 133 S CB -1.374 61.172 63.200 -1.090 0.000 0.754 133 S HN 0.558 nan 8.310 nan 0.000 0.519 134 S N -0.055 115.353 115.700 -0.487 0.000 2.558 134 S HA 0.109 4.579 4.470 0.000 0.000 0.217 134 S C 0.566 175.077 174.600 -0.148 0.000 0.975 134 S CA -0.265 57.768 58.200 -0.279 0.000 0.912 134 S CB -0.532 62.566 63.200 -0.171 0.000 0.776 134 S HN 0.351 nan 8.310 nan 0.000 0.526 135 T N 3.575 118.065 114.554 -0.106 0.000 2.779 135 T HA 0.582 4.932 4.350 0.000 0.000 0.296 135 T C 0.203 174.999 174.700 0.160 0.000 0.938 135 T CA -0.051 62.080 62.100 0.051 0.000 1.119 135 T CB 0.841 69.779 68.868 0.116 0.000 0.891 135 T HN 0.495 nan 8.240 nan 0.000 0.526 136 A N 3.229 126.116 122.820 0.112 0.000 2.366 136 A HA 0.781 5.101 4.320 0.000 0.000 0.272 136 A C 0.775 178.431 177.584 0.120 0.000 1.135 136 A CA -0.013 52.105 52.037 0.134 0.000 0.804 136 A CB 0.071 19.120 19.000 0.080 0.000 1.064 136 A HN 1.225 nan 8.150 nan 0.000 0.499 137 G N 0.248 109.117 108.800 0.116 0.000 2.352 137 G HA2 0.559 4.519 3.960 0.000 0.000 0.305 137 G HA3 0.559 4.519 3.960 0.000 0.000 0.305 137 G C -0.750 174.131 174.900 -0.031 0.000 1.537 137 G CA -0.065 45.062 45.100 0.046 0.000 0.959 137 G HN 1.933 nan 8.290 nan 0.000 0.668 138 S N -0.142 115.501 115.700 -0.095 0.000 2.548 138 S HA 0.848 5.318 4.470 0.000 0.000 0.286 138 S C -0.519 173.848 174.600 -0.388 0.000 1.098 138 S CA -0.791 57.259 58.200 -0.250 0.000 0.930 138 S CB 2.219 65.299 63.200 -0.200 0.000 1.070 138 S HN 1.481 nan 8.310 nan 0.000 0.480 139 I N 1.641 121.839 120.570 -0.619 0.000 2.750 139 I HA 0.614 4.784 4.170 0.000 0.000 0.308 139 I C -1.235 174.363 176.117 -0.865 0.000 1.016 139 I CA -0.717 60.197 61.300 -0.643 0.000 1.098 139 I CB 1.588 39.107 38.000 -0.802 0.000 1.279 139 I HN 0.803 nan 8.210 nan 0.000 0.454 140 H N 7.124 126.075 119.070 -0.199 0.000 2.947 140 H HA 0.521 5.077 4.556 0.000 0.000 0.354 140 H C -1.342 173.914 175.328 -0.120 0.000 1.085 140 H CA -0.661 55.324 56.048 -0.105 0.000 1.253 140 H CB 2.109 31.923 29.762 0.087 0.000 1.757 140 H HN 0.503 nan 8.280 nan 0.000 0.523 141 M N 1.636 121.218 119.600 -0.031 0.000 2.446 141 M HA 0.572 5.052 4.480 0.000 0.000 0.294 141 M C 0.006 176.249 176.300 -0.095 0.000 1.158 141 M CA -0.623 54.600 55.300 -0.127 0.000 0.899 141 M CB 3.310 35.770 32.600 -0.232 0.000 1.687 141 M HN 0.769 nan 8.290 nan 0.000 0.455 142 G N 1.221 109.893 108.800 -0.213 0.000 2.687 142 G HA2 0.842 4.802 3.960 0.000 0.000 0.291 142 G HA3 0.842 4.802 3.960 0.000 0.000 0.291 142 G C -2.280 172.368 174.900 -0.420 0.000 1.420 142 G CA -0.451 44.536 45.100 -0.189 0.000 0.796 142 G HN 0.444 nan 8.290 nan 0.000 0.485 143 F N -0.003 119.933 119.950 -0.023 0.000 2.532 143 F HA 0.638 5.165 4.527 0.000 0.000 0.321 143 F C 0.403 176.044 175.800 -0.265 0.000 1.089 143 F CA -0.564 57.322 58.000 -0.190 0.000 0.926 143 F CB 2.600 41.470 39.000 -0.216 0.000 1.168 143 F HN 0.222 nan 8.300 nan 0.000 0.459 144 Q N 1.478 121.151 119.800 -0.211 0.000 2.413 144 Q HA 0.358 4.698 4.340 0.000 0.000 0.276 144 Q C -1.075 174.648 176.000 -0.461 0.000 1.099 144 Q CA -0.650 55.048 55.803 -0.175 0.000 0.814 144 Q CB 2.710 31.425 28.738 -0.038 0.000 1.379 144 Q HN 0.755 nan 8.270 nan 0.000 0.436 145 Y N -1.123 119.227 120.300 0.084 0.000 2.423 145 Y HA 0.140 4.690 4.550 0.000 0.000 0.257 145 Y C 0.163 176.107 175.900 0.074 0.000 1.087 145 Y CA -0.356 57.788 58.100 0.072 0.000 1.258 145 Y CB 1.001 39.496 38.460 0.058 0.000 1.237 145 Y HN 0.478 nan 8.280 nan 0.000 0.517 146 D N 0.568 121.082 120.400 0.189 0.000 2.485 146 D HA 0.158 4.798 4.640 0.000 0.000 0.229 146 D C 1.172 177.531 176.300 0.098 0.000 1.101 146 D CA -0.063 54.018 54.000 0.135 0.000 0.906 146 D CB 0.568 41.435 40.800 0.112 0.000 1.019 146 D HN -0.059 nan 8.370 nan 0.000 0.516 147 M N 1.949 121.609 119.600 0.101 0.000 2.327 147 M HA -0.188 4.292 4.480 0.000 0.000 0.258 147 M C 1.748 178.089 176.300 0.069 0.000 1.079 147 M CA 0.931 56.286 55.300 0.092 0.000 1.056 147 M CB -1.294 31.390 32.600 0.140 0.000 1.387 147 M HN 0.494 nan 8.290 nan 0.000 0.423 148 A N -0.611 122.246 122.820 0.062 0.000 2.014 148 A HA -0.054 4.266 4.320 0.000 0.000 0.218 148 A C 0.822 178.428 177.584 0.037 0.000 1.163 148 A CA 0.450 52.513 52.037 0.043 0.000 0.652 148 A CB -0.369 18.654 19.000 0.038 0.000 0.808 148 A HN 0.345 nan 8.150 nan 0.000 0.449 149 D N 1.099 121.526 120.400 0.045 0.000 2.419 149 D HA 0.192 4.832 4.640 0.000 0.000 0.236 149 D C 0.206 176.521 176.300 0.025 0.000 1.165 149 D CA 0.658 54.680 54.000 0.037 0.000 0.882 149 D CB 0.433 41.262 40.800 0.049 0.000 1.201 149 D HN 0.162 nan 8.370 nan 0.000 0.443 150 T N 0.642 115.206 114.554 0.016 0.000 2.918 150 T HA 0.203 4.553 4.350 0.000 0.000 0.302 150 T C 0.414 175.114 174.700 0.001 0.000 1.045 150 T CA -0.702 61.403 62.100 0.007 0.000 1.114 150 T CB 0.802 69.670 68.868 0.001 0.000 0.965 150 T HN 0.015 nan 8.240 nan 0.000 0.540 151 V N 5.676 125.587 119.914 -0.005 0.000 2.521 151 V HA 0.146 4.266 4.120 0.000 0.000 0.286 151 V C -1.726 174.354 176.094 -0.023 0.000 1.034 151 V CA -1.585 60.706 62.300 -0.015 0.000 1.045 151 V CB -0.135 31.678 31.823 -0.018 0.000 0.974 151 V HN 0.769 nan 8.190 nan 0.000 0.480 152 P HA -0.015 nan 4.420 nan 0.000 0.269 152 P C 0.419 177.692 177.300 -0.045 0.000 1.200 152 P CA 0.313 63.387 63.100 -0.045 0.000 0.779 152 P CB 0.428 32.092 31.700 -0.059 0.000 0.841 153 V N -1.165 118.718 119.914 -0.051 0.000 3.426 153 V HA 0.076 4.196 4.120 0.000 0.000 0.279 153 V C 0.398 176.457 176.094 -0.058 0.000 1.544 153 V CA 0.567 62.839 62.300 -0.046 0.000 1.017 153 V CB 0.506 32.308 31.823 -0.035 0.000 0.821 153 V HN 0.683 nan 8.190 nan 0.000 0.432 154 S N -0.718 114.934 115.700 -0.081 0.000 2.526 154 S HA 0.469 4.939 4.470 0.000 0.000 0.293 154 S C 0.566 175.070 174.600 -0.161 0.000 1.092 154 S CA 0.167 58.307 58.200 -0.101 0.000 0.980 154 S CB 2.112 65.257 63.200 -0.091 0.000 1.048 154 S HN 0.104 nan 8.310 nan 0.000 0.483 155 V N 2.175 121.971 119.914 -0.197 0.000 2.794 155 V HA -0.193 3.927 4.120 0.000 0.000 0.260 155 V C 1.791 177.664 176.094 -0.369 0.000 1.103 155 V CA 2.799 64.878 62.300 -0.369 0.000 1.125 155 V CB -1.293 30.292 31.823 -0.397 0.000 0.702 155 V HN 0.979 nan 8.190 nan 0.000 0.494 156 N N 0.152 118.705 118.700 -0.246 0.000 2.124 156 N HA -0.135 4.605 4.740 0.000 0.000 0.188 156 N C 1.867 177.227 175.510 -0.250 0.000 1.045 156 N CA 2.159 55.070 53.050 -0.231 0.000 0.846 156 N CB -0.446 37.955 38.487 -0.144 0.000 1.020 156 N HN 0.619 nan 8.380 nan 0.000 0.432 157 Q N 0.217 119.910 119.800 -0.178 0.000 2.133 157 Q HA -0.195 4.145 4.340 0.000 0.000 0.208 157 Q C 2.148 178.031 176.000 -0.195 0.000 0.991 157 Q CA 1.420 57.134 55.803 -0.148 0.000 0.867 157 Q CB -0.416 28.262 28.738 -0.099 0.000 0.911 157 Q HN 0.443 nan 8.270 nan 0.000 0.417 158 L N 1.006 122.089 121.223 -0.234 0.000 2.191 158 L HA -0.161 4.179 4.340 0.000 0.000 0.212 158 L C 2.389 178.934 176.870 -0.541 0.000 1.103 158 L CA 1.368 56.060 54.840 -0.247 0.000 0.769 158 L CB -0.269 41.686 42.059 -0.173 0.000 0.908 158 L HN 0.315 nan 8.230 nan 0.000 0.438 159 S N -1.318 113.872 115.700 -0.849 0.000 2.555 159 S HA -0.091 4.379 4.470 0.000 0.000 0.230 159 S C 1.460 175.675 174.600 -0.642 0.000 0.978 159 S CA 0.683 57.998 58.200 -1.475 0.000 0.934 159 S CB -0.331 62.323 63.200 -0.910 0.000 0.766 159 S HN 0.518 nan 8.310 nan 0.000 0.533 160 N N 1.238 119.739 118.700 -0.332 0.000 2.387 160 N HA 0.242 4.982 4.740 0.000 0.000 0.176 160 N C 0.685 176.182 175.510 -0.022 0.000 1.022 160 N CA 0.189 53.162 53.050 -0.129 0.000 0.883 160 N CB -0.281 38.151 38.487 -0.092 0.000 1.019 160 N HN 0.428 nan 8.380 nan 0.000 0.435 161 L N 1.664 122.885 121.223 -0.003 0.000 2.477 161 L HA -0.017 4.323 4.340 0.000 0.000 0.289 161 L C 1.126 178.108 176.870 0.186 0.000 1.279 161 L CA -0.280 54.624 54.840 0.107 0.000 0.825 161 L CB -0.051 42.069 42.059 0.102 0.000 1.085 161 L HN 0.058 nan 8.230 nan 0.000 0.548 162 R N 1.146 121.816 120.500 0.283 0.000 2.570 162 R HA 0.203 4.543 4.340 0.000 0.000 0.277 162 R C 0.701 177.218 176.300 0.363 0.000 1.039 162 R CA 0.734 57.028 56.100 0.324 0.000 1.065 162 R CB 0.117 30.683 30.300 0.444 0.000 0.964 162 R HN 0.783 nan 8.270 nan 0.000 0.428 163 G N 3.753 112.725 108.800 0.287 0.000 2.356 163 G HA2 -0.338 3.622 3.960 0.000 0.000 0.296 163 G HA3 -0.338 3.622 3.960 0.000 0.000 0.296 163 G C -0.444 174.562 174.900 0.175 0.000 1.022 163 G CA 0.605 45.856 45.100 0.252 0.000 0.961 163 G HN 0.733 nan 8.290 nan 0.000 0.510 164 Y N -0.128 120.205 120.300 0.055 0.000 2.497 164 Y HA 0.470 5.020 4.550 0.000 0.000 0.334 164 Y C 0.215 176.123 175.900 0.013 0.000 1.199 164 Y CA -0.271 57.834 58.100 0.009 0.000 1.425 164 Y CB 1.021 39.490 38.460 0.016 0.000 1.291 164 Y HN 0.337 nan 8.280 nan 0.000 0.562 165 V N 4.982 124.458 119.914 -0.729 0.000 2.932 165 V HA 0.548 4.668 4.120 0.000 0.000 0.307 165 V C -0.891 174.739 176.094 -0.773 0.000 1.147 165 V CA -0.796 61.128 62.300 -0.627 0.000 0.951 165 V CB 1.763 33.425 31.823 -0.268 0.000 1.031 165 V HN 0.812 nan 8.190 nan 0.000 0.426 166 S N 1.732 117.078 115.700 -0.590 0.000 2.541 166 S HA 0.962 5.432 4.470 0.000 0.000 0.271 166 S C -0.455 173.935 174.600 -0.349 0.000 1.133 166 S CA 0.321 58.241 58.200 -0.467 0.000 0.876 166 S CB 2.002 65.060 63.200 -0.238 0.000 1.105 166 S HN 1.671 nan 8.310 nan 0.000 0.470 167 G N 1.743 110.298 108.800 -0.408 0.000 2.550 167 G HA2 0.450 4.411 3.960 0.000 0.000 0.293 167 G HA3 0.450 4.411 3.960 0.000 0.000 0.293 167 G C -2.042 172.617 174.900 -0.402 0.000 1.402 167 G CA -0.765 44.127 45.100 -0.345 0.000 0.784 167 G HN 0.736 nan 8.290 nan 0.000 0.482 168 Q N 0.442 119.962 119.800 -0.467 0.000 2.288 168 Q HA 0.310 4.650 4.340 0.000 0.000 0.258 168 Q C 1.323 177.015 176.000 -0.512 0.000 0.957 168 Q CA -0.656 54.803 55.803 -0.573 0.000 0.919 168 Q CB 2.389 30.518 28.738 -1.015 0.000 1.185 168 Q HN 0.285 nan 8.270 nan 0.000 0.408 169 V N 2.471 122.234 119.914 -0.252 0.000 2.353 169 V HA -0.281 3.839 4.120 0.000 0.000 0.260 169 V C 1.555 177.761 176.094 0.187 0.000 1.091 169 V CA 2.224 64.524 62.300 -0.000 0.000 1.088 169 V CB -0.735 31.150 31.823 0.102 0.000 0.672 169 V HN 0.935 nan 8.190 nan 0.000 0.455 170 W N -1.177 120.176 121.300 0.089 0.000 3.345 170 W HA 0.477 5.138 4.660 0.000 0.000 0.282 170 W C 0.933 177.484 176.519 0.054 0.000 1.302 170 W CA 0.280 57.665 57.345 0.066 0.000 1.724 170 W CB -0.661 28.815 29.460 0.028 0.000 1.104 170 W HN 0.256 nan 8.180 nan 0.000 0.694 171 S N -0.084 115.509 115.700 -0.179 0.000 2.618 171 S HA 0.644 5.114 4.470 0.000 0.000 0.284 171 S C 1.323 175.907 174.600 -0.027 0.000 1.102 171 S CA 0.476 58.576 58.200 -0.166 0.000 0.984 171 S CB 0.666 63.614 63.200 -0.421 0.000 1.280 171 S HN 0.552 nan 8.310 nan 0.000 0.525 172 G N 0.462 109.230 108.800 -0.054 0.000 2.184 172 G HA2 -0.312 3.648 3.960 0.000 0.000 0.264 172 G HA3 -0.312 3.648 3.960 0.000 0.000 0.264 172 G C 0.963 175.821 174.900 -0.070 0.000 0.975 172 G CA 1.288 46.375 45.100 -0.022 0.000 0.642 172 G HN 1.283 nan 8.290 nan 0.000 0.536 173 S N 0.097 115.758 115.700 -0.065 0.000 2.440 173 S HA 0.100 4.570 4.470 0.000 0.000 0.240 173 S C 2.548 177.079 174.600 -0.115 0.000 1.014 173 S CA 1.787 59.942 58.200 -0.076 0.000 0.980 173 S CB -0.436 62.747 63.200 -0.029 0.000 0.775 173 S HN 1.742 nan 8.310 nan 0.000 0.499 174 A N 2.155 124.897 122.820 -0.130 0.000 1.898 174 A HA 0.261 4.581 4.320 0.000 0.000 0.216 174 A C 2.425 179.823 177.584 -0.310 0.000 1.181 174 A CA 1.274 53.203 52.037 -0.180 0.000 0.620 174 A CB -1.708 17.197 19.000 -0.158 0.000 0.819 174 A HN 0.624 nan 8.150 nan 0.000 0.442 175 G N -0.103 108.496 108.800 -0.335 0.000 2.549 175 G HA2 -0.216 3.744 3.960 0.000 0.000 0.222 175 G HA3 -0.216 3.744 3.960 0.000 0.000 0.222 175 G C 1.330 175.945 174.900 -0.476 0.000 1.100 175 G CA 1.165 45.937 45.100 -0.547 0.000 0.739 175 G HN 0.391 nan 8.290 nan 0.000 0.577 176 L N 1.829 122.880 121.223 -0.286 0.000 1.991 176 L HA -0.279 4.061 4.340 0.000 0.000 0.221 176 L C 3.191 179.941 176.870 -0.201 0.000 1.079 176 L CA 2.209 56.921 54.840 -0.214 0.000 0.778 176 L CB -1.288 40.667 42.059 -0.173 0.000 0.893 176 L HN 0.576 nan 8.230 nan 0.000 0.437 177 c N -1.929 116.532 118.600 -0.233 0.000 2.395 177 c HA -0.268 4.302 4.570 0.000 0.000 0.287 177 c C 2.611 176.707 174.090 0.010 0.000 1.281 177 c CA 0.743 56.988 56.329 -0.140 0.000 1.818 177 c CB -2.276 40.139 42.510 -0.159 0.000 1.990 177 c HN 0.538 nan 8.230 nan 0.000 0.516 178 F N 0.996 120.893 119.950 -0.088 0.000 2.186 178 F HA 0.047 4.574 4.527 0.000 0.000 0.299 178 F C 2.570 178.293 175.800 -0.128 0.000 1.090 178 F CA 1.222 59.169 58.000 -0.090 0.000 1.307 178 F CB -0.182 38.777 39.000 -0.069 0.000 1.019 178 F HN 0.205 nan 8.300 nan 0.000 0.489 179 I N -0.234 120.350 120.570 0.023 0.000 2.339 179 I HA -0.223 3.948 4.170 0.000 0.000 0.245 179 I C 1.863 177.889 176.117 -0.152 0.000 1.096 179 I CA 0.694 61.909 61.300 -0.142 0.000 1.408 179 I CB -0.563 37.237 38.000 -0.334 0.000 1.092 179 I HN 0.082 nan 8.210 nan 0.000 0.423 180 N N 1.255 119.877 118.700 -0.130 0.000 2.223 180 N HA -0.124 4.616 4.740 0.000 0.000 0.185 180 N C 1.551 177.018 175.510 -0.071 0.000 1.016 180 N CA 1.540 54.525 53.050 -0.109 0.000 0.863 180 N CB -0.195 38.233 38.487 -0.097 0.000 0.983 180 N HN 0.534 nan 8.380 nan 0.000 0.429 181 G N 0.753 109.528 108.800 -0.041 0.000 2.136 181 G HA2 -0.288 3.672 3.960 0.000 0.000 0.242 181 G HA3 -0.288 3.672 3.960 0.000 0.000 0.242 181 G C 0.424 175.316 174.900 -0.013 0.000 0.989 181 G CA 0.895 45.982 45.100 -0.022 0.000 0.682 181 G HN 0.606 nan 8.290 nan 0.000 0.522 182 T N -3.051 111.494 114.554 -0.016 0.000 2.810 182 T HA 0.728 5.079 4.350 0.000 0.000 0.277 182 T C 0.704 175.405 174.700 0.001 0.000 0.973 182 T CA 0.781 62.871 62.100 -0.017 0.000 0.949 182 T CB 0.989 69.838 68.868 -0.033 0.000 1.075 182 T HN 1.586 nan 8.240 nan 0.000 0.537 183 R N -0.434 120.064 120.500 -0.004 0.000 2.347 183 R HA 0.474 4.814 4.340 0.000 0.000 0.304 183 R C 0.425 176.726 176.300 0.001 0.000 1.072 183 R CA -0.629 55.475 56.100 0.006 0.000 0.980 183 R CB -1.447 28.853 30.300 -0.000 0.000 0.986 183 R HN 0.888 nan 8.270 nan 0.000 0.448 184 c N 2.341 120.955 118.600 0.022 0.000 2.601 184 c HA 0.691 5.261 4.570 0.000 0.000 0.409 184 c C 1.884 175.967 174.090 -0.013 0.000 1.293 184 c CA 0.529 56.857 56.329 -0.000 0.000 2.101 184 c CB 0.669 43.217 42.510 0.063 0.000 2.639 184 c HN 1.113 nan 8.230 nan 0.000 0.592 185 S N 1.464 117.137 115.700 -0.045 0.000 4.041 185 S HA 0.275 4.746 4.470 0.000 0.000 0.194 185 S C 0.269 174.847 174.600 -0.038 0.000 0.942 185 S CA 0.026 58.205 58.200 -0.036 0.000 1.642 185 S CB -0.288 62.887 63.200 -0.042 0.000 0.665 185 S HN 0.807 nan 8.310 nan 0.000 0.698 186 D N 2.108 122.481 120.400 -0.045 0.000 2.344 186 D HA 0.216 4.856 4.640 0.000 0.000 0.253 186 D C 0.316 176.574 176.300 -0.069 0.000 1.255 186 D CA 0.279 54.255 54.000 -0.041 0.000 0.894 186 D CB 0.595 41.375 40.800 -0.034 0.000 1.067 186 D HN 0.410 nan 8.370 nan 0.000 0.492 187 T N 0.166 114.685 114.554 -0.058 0.000 3.186 187 T HA 0.196 4.546 4.350 0.000 0.000 0.257 187 T C 1.875 176.549 174.700 -0.044 0.000 1.029 187 T CA 0.234 62.279 62.100 -0.091 0.000 0.916 187 T CB 0.440 69.274 68.868 -0.057 0.000 1.041 187 T HN 0.266 nan 8.240 nan 0.000 0.562 188 S N 2.316 117.996 115.700 -0.032 0.000 2.356 188 S HA -0.136 4.334 4.470 0.000 0.000 0.223 188 S C 2.185 176.762 174.600 -0.038 0.000 1.032 188 S CA 2.102 60.289 58.200 -0.021 0.000 1.005 188 S CB -1.262 61.928 63.200 -0.017 0.000 0.867 188 S HN 0.572 nan 8.310 nan 0.000 0.449 189 T N 0.821 115.343 114.554 -0.054 0.000 3.035 189 T HA 0.436 4.786 4.350 0.000 0.000 0.268 189 T C 0.803 175.455 174.700 -0.081 0.000 1.109 189 T CA 0.888 62.946 62.100 -0.069 0.000 1.119 189 T CB -0.798 68.030 68.868 -0.066 0.000 0.900 189 T HN 0.623 nan 8.240 nan 0.000 0.503 190 A N 1.231 124.001 122.820 -0.083 0.000 2.511 190 A HA 0.476 4.796 4.320 0.000 0.000 0.242 190 A C 0.151 177.719 177.584 -0.028 0.000 1.069 190 A CA -0.148 51.837 52.037 -0.086 0.000 0.763 190 A CB -0.335 18.569 19.000 -0.159 0.000 1.001 190 A HN 0.652 nan 8.150 nan 0.000 0.498 191 I N 2.763 123.334 120.570 0.002 0.000 2.307 191 I HA 0.404 4.574 4.170 0.000 0.000 0.287 191 I C 0.340 176.521 176.117 0.107 0.000 1.054 191 I CA 0.259 61.575 61.300 0.027 0.000 1.218 191 I CB 0.765 38.800 38.000 0.059 0.000 1.398 191 I HN 0.576 nan 8.210 nan 0.000 0.475 192 S N 3.833 119.602 115.700 0.116 0.000 2.578 192 S HA 0.475 4.946 4.470 0.000 0.000 0.285 192 S C -0.886 173.797 174.600 0.138 0.000 1.126 192 S CA -0.410 57.903 58.200 0.188 0.000 0.878 192 S CB 1.961 65.389 63.200 0.381 0.000 1.091 192 S HN 0.562 nan 8.310 nan 0.000 0.450 193 T N 1.651 116.282 114.554 0.127 0.000 2.907 193 T HA 0.891 5.241 4.350 0.000 0.000 0.290 193 T C -0.934 173.893 174.700 0.212 0.000 1.066 193 T CA 0.046 62.232 62.100 0.143 0.000 1.012 193 T CB 1.654 70.582 68.868 0.100 0.000 1.184 193 T HN 1.063 nan 8.240 nan 0.000 0.522 194 T N 0.680 115.395 114.554 0.268 0.000 2.909 194 T HA 0.627 4.977 4.350 0.000 0.000 0.299 194 T C -0.553 174.234 174.700 0.145 0.000 1.073 194 T CA -0.856 61.351 62.100 0.178 0.000 0.999 194 T CB 1.014 69.890 68.868 0.012 0.000 1.098 194 T HN 0.600 nan 8.240 nan 0.000 0.477 195 L N 2.557 123.694 121.223 -0.144 0.000 2.439 195 L HA 0.224 4.564 4.340 0.000 0.000 0.269 195 L C 1.347 178.099 176.870 -0.197 0.000 1.179 195 L CA -0.368 54.185 54.840 -0.478 0.000 0.828 195 L CB 0.768 42.527 42.059 -0.501 0.000 1.106 195 L HN 0.926 nan 8.230 nan 0.000 0.467 196 D N 2.132 122.446 120.400 -0.144 0.000 2.224 196 D HA -0.129 4.511 4.640 0.000 0.000 0.205 196 D C 1.518 177.788 176.300 -0.049 0.000 0.965 196 D CA 1.034 54.999 54.000 -0.058 0.000 0.852 196 D CB 0.095 40.872 40.800 -0.039 0.000 0.947 196 D HN 0.448 nan 8.370 nan 0.000 0.494 197 V N 0.659 120.548 119.914 -0.043 0.000 0.506 197 V HA -0.427 3.693 4.120 0.000 0.000 0.092 197 V C 2.167 178.257 176.094 -0.007 0.000 2.295 197 V CA 2.728 65.027 62.300 -0.001 0.000 3.596 197 V CB -2.087 29.736 31.823 -0.000 0.000 0.884 197 V HN 0.503 nan 8.190 nan 0.000 0.925 198 S N -0.031 115.653 115.700 -0.027 0.000 2.653 198 S HA 0.028 4.498 4.470 0.000 0.000 0.233 198 S C 0.734 175.309 174.600 -0.042 0.000 0.970 198 S CA 1.500 59.679 58.200 -0.035 0.000 0.947 198 S CB -0.247 62.932 63.200 -0.034 0.000 0.771 198 S HN 0.857 nan 8.310 nan 0.000 0.538 199 K N 0.379 120.751 120.400 -0.046 0.000 3.054 199 K HA 0.371 4.691 4.320 0.000 0.000 0.203 199 K C -1.403 175.158 176.600 -0.064 0.000 1.126 199 K CA -0.233 56.010 56.287 -0.073 0.000 1.023 199 K CB 0.639 33.068 32.500 -0.119 0.000 0.722 199 K HN 0.110 nan 8.250 nan 0.000 0.441 200 L N -0.534 120.698 121.223 0.015 0.000 2.358 200 L HA 0.463 4.803 4.340 0.000 0.000 0.268 200 L C 1.857 178.784 176.870 0.095 0.000 1.032 200 L CA 0.039 54.949 54.840 0.117 0.000 0.805 200 L CB 0.541 42.744 42.059 0.241 0.000 1.253 200 L HN 0.241 nan 8.230 nan 0.000 0.452 201 G N 1.153 110.050 108.800 0.162 0.000 2.679 201 G HA2 -0.149 3.811 3.960 0.000 0.000 0.217 201 G HA3 -0.149 3.811 3.960 0.000 0.000 0.217 201 G C 0.519 175.384 174.900 -0.058 0.000 1.267 201 G CA 0.652 45.794 45.100 0.070 0.000 0.799 201 G HN 0.553 nan 8.290 nan 0.000 0.606 202 K N -0.428 119.825 120.400 -0.246 0.000 2.168 202 K HA 0.406 4.726 4.320 0.000 0.000 0.239 202 K C 0.771 177.125 176.600 -0.410 0.000 0.999 202 K CA -0.828 55.217 56.287 -0.403 0.000 0.900 202 K CB 2.211 34.333 32.500 -0.631 0.000 1.111 202 K HN 0.118 nan 8.250 nan 0.000 0.452 203 K N 0.524 120.712 120.400 -0.353 0.000 2.168 203 K HA 0.062 4.382 4.320 0.000 0.000 0.201 203 K C -0.408 175.818 176.600 -0.623 0.000 1.049 203 K CA 0.472 56.495 56.287 -0.440 0.000 0.974 203 K CB 0.283 32.471 32.500 -0.519 0.000 0.792 203 K HN 0.441 nan 8.250 nan 0.000 0.463 204 W N 0.809 121.926 121.300 -0.305 0.000 2.335 204 W HA 0.304 4.964 4.660 0.000 0.000 0.307 204 W C -0.753 175.488 176.519 -0.463 0.000 1.117 204 W CA -0.849 56.305 57.345 -0.319 0.000 1.228 204 W CB 0.571 29.915 29.460 -0.193 0.000 1.240 204 W HN -0.041 nan 8.180 nan 0.000 0.468 205 Y N 4.041 124.139 120.300 -0.338 0.000 2.487 205 Y HA 0.459 5.009 4.550 0.000 0.000 0.337 205 Y C -1.817 173.982 175.900 -0.169 0.000 1.076 205 Y CA -2.823 55.065 58.100 -0.354 0.000 1.115 205 Y CB 1.680 39.779 38.460 -0.602 0.000 1.235 205 Y HN 0.119 nan 8.280 nan 0.000 0.468 206 P HA 0.048 nan 4.420 nan 0.000 0.290 206 P C -1.221 176.401 177.300 0.535 0.000 1.276 206 P CA -0.305 63.017 63.100 0.370 0.000 0.808 206 P CB 0.868 32.722 31.700 0.256 0.000 0.966 207 Y N 3.925 124.449 120.300 0.373 0.000 2.650 207 Y HA 0.164 4.714 4.550 0.000 0.000 0.331 207 Y C 0.041 176.057 175.900 0.194 0.000 1.165 207 Y CA 0.712 58.943 58.100 0.219 0.000 1.473 207 Y CB 0.200 38.739 38.460 0.132 0.000 1.224 207 Y HN 0.232 nan 8.280 nan 0.000 0.533 208 K N 3.174 123.627 120.400 0.090 0.000 2.318 208 K HA 0.375 4.695 4.320 0.000 0.000 0.249 208 K C -0.795 175.854 176.600 0.081 0.000 0.942 208 K CA -0.697 55.699 56.287 0.182 0.000 0.808 208 K CB 1.468 34.073 32.500 0.176 0.000 1.189 208 K HN 0.663 nan 8.250 nan 0.000 0.428 209 T N -0.813 113.843 114.554 0.169 0.000 2.856 209 T HA 0.135 4.485 4.350 0.000 0.000 0.292 209 T C 1.235 175.698 174.700 -0.395 0.000 0.980 209 T CA 0.015 62.126 62.100 0.019 0.000 1.091 209 T CB 1.214 70.206 68.868 0.207 0.000 0.936 209 T HN 0.541 nan 8.240 nan 0.000 0.503 210 S N 3.065 118.042 115.700 -1.205 0.000 2.392 210 S HA -0.220 4.250 4.470 0.000 0.000 0.232 210 S C 2.310 176.786 174.600 -0.207 0.000 1.041 210 S CA 0.981 58.750 58.200 -0.717 0.000 1.026 210 S CB -1.173 61.557 63.200 -0.783 0.000 0.845 210 S HN 1.073 nan 8.310 nan 0.000 0.465 211 A N 2.142 124.876 122.820 -0.144 0.000 1.841 211 A HA -0.097 4.223 4.320 0.000 0.000 0.214 211 A C 2.030 179.629 177.584 0.024 0.000 1.195 211 A CA 1.802 53.832 52.037 -0.012 0.000 0.611 211 A CB -1.394 17.622 19.000 0.027 0.000 0.835 211 A HN 0.565 nan 8.150 nan 0.000 0.443 212 D N -2.093 118.331 120.400 0.039 0.000 2.149 212 D HA -0.212 4.428 4.640 0.000 0.000 0.198 212 D C 1.694 178.026 176.300 0.054 0.000 0.990 212 D CA 1.603 55.634 54.000 0.052 0.000 0.839 212 D CB -0.260 40.588 40.800 0.080 0.000 0.948 212 D HN 0.545 nan 8.370 nan 0.000 0.460 213 Y N 0.727 120.997 120.300 -0.050 0.000 2.097 213 Y HA -0.221 4.329 4.550 0.000 0.000 0.282 213 Y C 2.186 178.066 175.900 -0.033 0.000 1.152 213 Y CA 2.268 60.343 58.100 -0.043 0.000 1.136 213 Y CB -0.717 37.690 38.460 -0.087 0.000 0.975 213 Y HN 0.014 nan 8.280 nan 0.000 0.498 214 A N -0.406 122.478 122.820 0.107 0.000 1.908 214 A HA -0.218 4.102 4.320 0.000 0.000 0.218 214 A C 2.207 179.747 177.584 -0.074 0.000 1.181 214 A CA 2.417 54.462 52.037 0.014 0.000 0.627 214 A CB -1.458 17.588 19.000 0.077 0.000 0.818 214 A HN 0.571 nan 8.150 nan 0.000 0.445 215 T N 0.367 114.895 114.554 -0.043 0.000 2.684 215 T HA -0.099 4.251 4.350 0.000 0.000 0.267 215 T C 2.225 176.880 174.700 -0.077 0.000 1.036 215 T CA 1.891 63.967 62.100 -0.041 0.000 1.148 215 T CB -0.535 68.324 68.868 -0.015 0.000 0.863 215 T HN 0.635 nan 8.240 nan 0.000 0.436 216 A N 1.039 123.790 122.820 -0.116 0.000 1.858 216 A HA -0.049 4.271 4.320 0.000 0.000 0.216 216 A C 2.537 180.012 177.584 -0.181 0.000 1.190 216 A CA 1.453 53.410 52.037 -0.135 0.000 0.617 216 A CB -1.089 17.824 19.000 -0.146 0.000 0.827 216 A HN 0.351 nan 8.150 nan 0.000 0.443 217 V N 0.230 119.953 119.914 -0.319 0.000 2.828 217 V HA -0.183 3.937 4.120 0.000 0.000 0.260 217 V C 2.541 178.550 176.094 -0.141 0.000 1.101 217 V CA 1.640 63.765 62.300 -0.291 0.000 1.123 217 V CB -1.329 30.224 31.823 -0.450 0.000 0.704 217 V HN 0.647 nan 8.190 nan 0.000 0.493 218 G N -0.270 108.464 108.800 -0.110 0.000 2.408 218 G HA2 -0.121 3.840 3.960 0.000 0.000 0.215 218 G HA3 -0.121 3.840 3.960 0.000 0.000 0.215 218 G C 1.563 176.435 174.900 -0.047 0.000 1.156 218 G CA 0.989 46.054 45.100 -0.059 0.000 0.793 218 G HN 0.403 nan 8.290 nan 0.000 0.535 219 V N 0.479 120.362 119.914 -0.052 0.000 2.261 219 V HA 0.036 4.156 4.120 0.000 0.000 0.246 219 V C 0.749 176.823 176.094 -0.034 0.000 1.047 219 V CA 1.995 64.273 62.300 -0.037 0.000 1.015 219 V CB -0.367 31.434 31.823 -0.036 0.000 0.642 219 V HN 0.475 nan 8.190 nan 0.000 0.446 220 D N -3.056 117.317 120.400 -0.046 0.000 2.871 220 D HA 0.215 4.855 4.640 0.000 0.000 0.209 220 D C 0.193 176.461 176.300 -0.052 0.000 1.292 220 D CA 0.184 54.162 54.000 -0.036 0.000 0.869 220 D CB 1.945 42.731 40.800 -0.023 0.000 1.663 220 D HN -0.112 nan 8.370 nan 0.000 0.557 221 V N 4.400 124.289 119.914 -0.042 0.000 2.324 221 V HA -0.210 3.910 4.120 0.000 0.000 0.250 221 V C 1.479 177.555 176.094 -0.030 0.000 1.060 221 V CA 2.126 64.399 62.300 -0.045 0.000 1.042 221 V CB -0.552 31.264 31.823 -0.011 0.000 0.650 221 V HN 0.697 nan 8.190 nan 0.000 0.450 222 N N 0.233 118.929 118.700 -0.008 0.000 2.417 222 N HA -0.117 4.623 4.740 0.000 0.000 0.187 222 N C 1.516 177.031 175.510 0.009 0.000 1.027 222 N CA 1.935 54.992 53.050 0.011 0.000 0.891 222 N CB -0.424 38.072 38.487 0.014 0.000 0.956 222 N HN 0.608 nan 8.380 nan 0.000 0.442 223 I N 0.375 120.933 120.570 -0.021 0.000 3.241 223 I HA -0.127 4.044 4.170 0.000 0.000 0.280 223 I C 2.038 178.144 176.117 -0.018 0.000 1.320 223 I CA 0.080 61.368 61.300 -0.021 0.000 1.413 223 I CB -0.148 37.822 38.000 -0.050 0.000 1.060 223 I HN 0.032 nan 8.210 nan 0.000 0.500 224 A N 0.712 123.523 122.820 -0.016 0.000 1.935 224 A HA -0.084 4.236 4.320 0.000 0.000 0.214 224 A C 2.346 180.026 177.584 0.160 0.000 1.178 224 A CA 1.424 53.488 52.037 0.044 0.000 0.640 224 A CB -0.783 18.249 19.000 0.053 0.000 0.825 224 A HN 0.326 nan 8.150 nan 0.000 0.447 225 T N 1.266 115.900 114.554 0.134 0.000 2.760 225 T HA -0.107 4.243 4.350 0.000 0.000 0.269 225 T C -0.514 174.318 174.700 0.219 0.000 1.047 225 T CA 1.763 63.965 62.100 0.170 0.000 1.139 225 T CB -0.969 67.975 68.868 0.126 0.000 0.855 225 T HN 0.571 nan 8.240 nan 0.000 0.471 226 P HA 0.278 nan 4.420 nan 0.000 0.261 226 P C 0.878 178.340 177.300 0.270 0.000 1.268 226 P CA 0.405 63.613 63.100 0.180 0.000 0.833 226 P CB 0.025 31.783 31.700 0.097 0.000 1.231 227 L N -1.295 120.118 121.223 0.316 0.000 2.577 227 L HA 0.283 4.623 4.340 0.000 0.000 0.225 227 L C 0.893 177.969 176.870 0.344 0.000 1.053 227 L CA 0.158 55.210 54.840 0.354 0.000 0.866 227 L CB 0.673 42.917 42.059 0.309 0.000 1.132 227 L HN -0.216 nan 8.230 nan 0.000 0.486 228 V N 0.723 120.775 119.914 0.230 0.000 2.760 228 V HA 0.371 4.491 4.120 0.000 0.000 0.309 228 V C -1.780 174.182 176.094 -0.220 0.000 1.077 228 V CA -1.553 60.704 62.300 -0.071 0.000 0.910 228 V CB 2.417 34.254 31.823 0.024 0.000 1.008 228 V HN -0.166 nan 8.190 nan 0.000 0.424 229 P HA 0.106 nan 4.420 nan 0.000 0.214 229 P C 0.270 177.577 177.300 0.011 0.000 1.162 229 P CA 2.003 64.933 63.100 -0.283 0.000 0.879 229 P CB 0.564 32.102 31.700 -0.269 0.000 0.786 230 A N -1.230 121.557 122.820 -0.055 0.000 2.467 230 A HA 0.658 4.978 4.320 0.000 0.000 0.301 230 A C -1.281 176.258 177.584 -0.076 0.000 1.126 230 A CA -0.822 51.136 52.037 -0.131 0.000 0.632 230 A CB 0.834 19.598 19.000 -0.393 0.000 1.331 230 A HN 0.216 nan 8.150 nan 0.000 0.482 231 R N -0.362 120.096 120.500 -0.070 0.000 2.651 231 R HA 0.736 5.076 4.340 0.000 0.000 0.278 231 R C -1.843 174.471 176.300 0.023 0.000 1.010 231 R CA -0.724 55.366 56.100 -0.016 0.000 0.896 231 R CB 1.416 31.684 30.300 -0.052 0.000 1.211 231 R HN 0.873 nan 8.270 nan 0.000 0.456 232 L N 2.875 124.035 121.223 -0.104 0.000 2.281 232 L HA 0.345 4.685 4.340 0.000 0.000 0.285 232 L C -0.946 175.737 176.870 -0.311 0.000 1.074 232 L CA -0.294 54.321 54.840 -0.375 0.000 0.817 232 L CB 1.588 43.211 42.059 -0.728 0.000 1.168 232 L HN 0.544 nan 8.230 nan 0.000 0.434 233 V N 7.019 126.761 119.914 -0.287 0.000 2.481 233 V HA 0.461 4.581 4.120 0.000 0.000 0.286 233 V C 0.261 176.248 176.094 -0.178 0.000 1.042 233 V CA -0.343 61.849 62.300 -0.180 0.000 0.928 233 V CB 1.338 33.091 31.823 -0.116 0.000 0.986 233 V HN 0.626 nan 8.190 nan 0.000 0.462 234 I N 3.563 124.053 120.570 -0.133 0.000 2.582 234 I HA 0.812 4.982 4.170 0.000 0.000 0.292 234 I C -0.145 175.939 176.117 -0.055 0.000 1.066 234 I CA -0.620 60.614 61.300 -0.110 0.000 1.053 234 I CB 2.113 40.030 38.000 -0.139 0.000 1.241 234 I HN 0.684 nan 8.210 nan 0.000 0.421 235 A N 7.037 129.852 122.820 -0.009 0.000 2.449 235 A HA 0.953 5.273 4.320 0.000 0.000 0.302 235 A C -1.378 176.237 177.584 0.050 0.000 1.048 235 A CA -0.448 51.609 52.037 0.034 0.000 0.708 235 A CB 1.549 20.589 19.000 0.067 0.000 1.274 235 A HN 0.647 nan 8.150 nan 0.000 0.410 236 L N 3.039 124.278 121.223 0.027 0.000 2.438 236 L HA 0.780 5.120 4.340 0.000 0.000 0.270 236 L C -0.326 176.561 176.870 0.028 0.000 0.972 236 L CA -0.373 54.467 54.840 -0.001 0.000 0.831 236 L CB 1.766 43.797 42.059 -0.047 0.000 1.273 236 L HN 0.914 nan 8.230 nan 0.000 0.405 237 L N -1.448 119.801 121.223 0.044 0.000 2.630 237 L HA 0.718 5.058 4.340 0.000 0.000 0.249 237 L C -0.925 175.968 176.870 0.039 0.000 1.130 237 L CA -0.817 54.049 54.840 0.043 0.000 0.987 237 L CB 1.605 43.698 42.059 0.057 0.000 1.575 237 L HN 0.473 nan 8.230 nan 0.000 0.386 238 D N -0.336 120.089 120.400 0.041 0.000 3.012 238 D HA -0.128 4.512 4.640 0.000 0.000 0.222 238 D C 0.435 176.758 176.300 0.039 0.000 1.167 238 D CA 1.357 55.382 54.000 0.041 0.000 0.854 238 D CB -1.410 39.419 40.800 0.048 0.000 1.107 238 D HN 1.036 nan 8.370 nan 0.000 0.421 239 G N -0.390 108.430 108.800 0.032 0.000 2.580 239 G HA2 0.428 4.388 3.960 0.000 0.000 0.278 239 G HA3 0.428 4.388 3.960 0.000 0.000 0.278 239 G C 0.990 175.909 174.900 0.032 0.000 1.212 239 G CA 0.313 45.434 45.100 0.035 0.000 0.939 239 G HN 0.181 nan 8.290 nan 0.000 0.513 240 S N -2.003 113.716 115.700 0.031 0.000 2.512 240 S HA 0.500 4.970 4.470 0.000 0.000 0.216 240 S C 1.114 175.725 174.600 0.018 0.000 1.006 240 S CA 0.529 58.744 58.200 0.025 0.000 0.915 240 S CB 0.127 63.342 63.200 0.025 0.000 0.824 240 S HN 1.125 nan 8.310 nan 0.000 0.497 241 S N 1.299 117.010 115.700 0.018 0.000 2.536 241 S HA 0.659 5.129 4.470 0.000 0.000 0.298 241 S C 0.682 175.289 174.600 0.013 0.000 1.083 241 S CA -0.350 57.858 58.200 0.014 0.000 0.995 241 S CB 1.243 64.451 63.200 0.014 0.000 1.058 241 S HN 0.246 nan 8.310 nan 0.000 0.488 242 S N 0.548 116.254 115.700 0.010 0.000 2.555 242 S HA 0.135 4.605 4.470 0.000 0.000 0.230 242 S C 0.451 175.055 174.600 0.008 0.000 0.978 242 S CA 0.544 58.749 58.200 0.008 0.000 0.934 242 S CB -0.344 62.860 63.200 0.007 0.000 0.766 242 S HN 0.624 nan 8.310 nan 0.000 0.533 243 T N 2.667 117.226 114.554 0.009 0.000 2.840 243 T HA 0.688 5.038 4.350 0.000 0.000 0.287 243 T C -0.007 174.700 174.700 0.012 0.000 0.991 243 T CA -0.458 61.647 62.100 0.009 0.000 0.964 243 T CB 1.455 70.328 68.868 0.008 0.000 0.954 243 T HN 0.453 nan 8.240 nan 0.000 0.438 244 A N 3.256 126.083 122.820 0.011 0.000 2.616 244 A HA 0.261 4.581 4.320 0.000 0.000 0.242 244 A C 0.235 177.830 177.584 0.018 0.000 0.987 244 A CA 0.259 52.305 52.037 0.014 0.000 0.800 244 A CB -0.187 18.820 19.000 0.012 0.000 0.883 244 A HN 0.695 nan 8.150 nan 0.000 0.496 245 V N 2.325 122.253 119.914 0.024 0.000 2.680 245 V HA 0.585 4.705 4.120 0.000 0.000 0.309 245 V C 0.764 176.880 176.094 0.038 0.000 1.052 245 V CA -0.355 61.963 62.300 0.029 0.000 0.908 245 V CB 1.717 33.560 31.823 0.033 0.000 1.001 245 V HN 1.478 nan 8.190 nan 0.000 0.431 246 A N 3.051 125.893 122.820 0.037 0.000 2.524 246 A HA 0.459 4.779 4.320 0.000 0.000 0.271 246 A C 1.153 178.779 177.584 0.071 0.000 1.097 246 A CA 0.816 52.880 52.037 0.044 0.000 0.791 246 A CB -0.179 18.841 19.000 0.035 0.000 1.028 246 A HN 1.353 nan 8.150 nan 0.000 0.518 247 A N 3.189 126.063 122.820 0.090 0.000 1.878 247 A HA 0.643 4.963 4.320 0.000 0.000 0.215 247 A C 1.305 179.007 177.584 0.196 0.000 1.310 247 A CA 1.478 53.606 52.037 0.153 0.000 0.612 247 A CB -0.421 18.668 19.000 0.148 0.000 0.989 247 A HN 2.073 nan 8.150 nan 0.000 0.472 248 G N -1.488 107.425 108.800 0.188 0.000 2.450 248 G HA2 0.513 4.473 3.960 0.000 0.000 0.273 248 G HA3 0.513 4.473 3.960 0.000 0.000 0.273 248 G C -1.373 173.528 174.900 0.002 0.000 1.221 248 G CA -0.191 44.915 45.100 0.010 0.000 0.900 248 G HN 0.963 nan 8.290 nan 0.000 0.483 249 R N -1.112 119.281 120.500 -0.178 0.000 2.680 249 R HA 0.705 5.045 4.340 0.000 0.000 0.269 249 R C -1.598 174.602 176.300 -0.165 0.000 1.026 249 R CA -0.976 55.035 56.100 -0.147 0.000 0.889 249 R CB 1.497 31.631 30.300 -0.275 0.000 1.241 249 R HN 0.438 nan 8.270 nan 0.000 0.463 250 I N 2.406 122.920 120.570 -0.093 0.000 2.339 250 I HA 0.324 4.494 4.170 0.000 0.000 0.290 250 I C -0.912 175.172 176.117 -0.054 0.000 0.994 250 I CA -0.939 60.378 61.300 0.029 0.000 1.191 250 I CB 1.002 39.063 38.000 0.101 0.000 1.343 250 I HN 0.482 nan 8.210 nan 0.000 0.458 251 Y N 4.930 125.283 120.300 0.088 0.000 2.342 251 Y HA 0.352 4.902 4.550 0.000 0.000 0.334 251 Y C 0.320 176.275 175.900 0.093 0.000 1.067 251 Y CA -0.379 57.761 58.100 0.067 0.000 1.128 251 Y CB 1.605 40.065 38.460 -0.000 0.000 1.200 251 Y HN 0.521 nan 8.280 nan 0.000 0.464 252 C N 2.852 122.282 119.300 0.216 0.000 2.319 252 C HA 0.673 5.133 4.460 0.000 0.000 0.335 252 C C -0.227 174.728 174.990 -0.060 0.000 1.274 252 C CA -0.207 58.818 59.018 0.013 0.000 1.806 252 C CB -0.636 27.086 27.740 -0.030 0.000 2.329 252 C HN 0.874 nan 8.230 nan 0.000 0.524 253 T N 6.624 121.075 114.554 -0.172 0.000 2.842 253 T HA 0.475 4.825 4.350 0.000 0.000 0.308 253 T C -0.822 173.734 174.700 -0.240 0.000 1.041 253 T CA -0.065 61.880 62.100 -0.258 0.000 0.964 253 T CB 0.137 68.888 68.868 -0.194 0.000 0.972 253 T HN 0.729 nan 8.240 nan 0.000 0.460 254 Y N -0.166 120.083 120.300 -0.086 0.000 2.675 254 Y HA 0.907 5.457 4.550 0.000 0.000 0.328 254 Y C -0.270 175.685 175.900 0.091 0.000 1.092 254 Y CA -1.579 56.502 58.100 -0.030 0.000 1.190 254 Y CB 1.053 39.530 38.460 0.029 0.000 1.350 254 Y HN 0.283 nan 8.280 nan 0.000 0.525 255 T N 2.777 117.615 114.554 0.473 0.000 3.348 255 T HA 0.371 4.721 4.350 0.000 0.000 0.328 255 T C -1.498 173.441 174.700 0.397 0.000 0.913 255 T CA -0.351 61.957 62.100 0.347 0.000 1.043 255 T CB 0.316 69.280 68.868 0.160 0.000 1.021 255 T HN 0.815 nan 8.240 nan 0.000 0.461 256 I N 2.507 123.299 120.570 0.369 0.000 2.530 256 I HA 0.509 4.679 4.170 0.000 0.000 0.297 256 I C -0.736 175.414 176.117 0.055 0.000 1.011 256 I CA -0.816 60.594 61.300 0.183 0.000 1.107 256 I CB 1.797 39.788 38.000 -0.015 0.000 1.285 256 I HN 0.479 nan 8.210 nan 0.000 0.436 257 Q N 7.636 127.456 119.800 0.034 0.000 2.290 257 Q HA 0.521 4.861 4.340 0.000 0.000 0.259 257 Q C -1.298 174.763 176.000 0.103 0.000 0.941 257 Q CA -0.444 55.398 55.803 0.066 0.000 0.912 257 Q CB 2.134 30.952 28.738 0.133 0.000 1.244 257 Q HN 0.590 nan 8.270 nan 0.000 0.441 258 M N 4.296 123.832 119.600 -0.107 0.000 2.393 258 M HA 0.592 5.072 4.480 0.000 0.000 0.316 258 M C -0.420 175.759 176.300 -0.202 0.000 1.087 258 M CA -0.601 54.549 55.300 -0.251 0.000 0.937 258 M CB 1.539 33.589 32.600 -0.917 0.000 1.668 258 M HN 0.592 nan 8.290 nan 0.000 0.438 259 I N -1.628 118.986 120.570 0.075 0.000 3.457 259 I HA 0.532 4.703 4.170 0.000 0.000 0.307 259 I C -0.745 175.533 176.117 0.268 0.000 1.138 259 I CA -1.047 60.325 61.300 0.119 0.000 0.974 259 I CB 1.618 39.460 38.000 -0.262 0.000 1.324 259 I HN 0.798 nan 8.210 nan 0.000 0.485 260 E N -0.802 119.455 120.200 0.095 0.000 2.235 260 E HA -0.160 4.190 4.350 0.000 0.000 0.176 260 E C -2.370 174.258 176.600 0.047 0.000 1.687 260 E CA -0.159 56.261 56.400 0.034 0.000 0.617 260 E CB -1.713 27.967 29.700 -0.034 0.000 1.030 260 E HN 0.435 nan 8.360 nan 0.000 0.307 261 P HA 0.071 nan 4.420 nan 0.000 0.268 261 P C -0.112 177.067 177.300 -0.202 0.000 1.208 261 P CA 0.272 63.198 63.100 -0.289 0.000 0.777 261 P CB 1.050 32.529 31.700 -0.369 0.000 0.875 262 T N 0.441 114.845 114.554 -0.251 0.000 2.853 262 T HA 0.609 4.959 4.350 0.000 0.000 0.311 262 T C -1.260 173.316 174.700 -0.208 0.000 1.307 262 T CA -0.629 61.366 62.100 -0.174 0.000 1.019 262 T CB 0.599 69.399 68.868 -0.113 0.000 1.264 262 T HN 0.344 nan 8.240 nan 0.000 0.497 263 A N 2.086 124.812 122.820 -0.157 0.000 2.540 263 A HA 0.383 4.703 4.320 0.000 0.000 0.239 263 A C 1.779 179.263 177.584 -0.166 0.000 1.061 263 A CA 0.787 52.732 52.037 -0.152 0.000 0.758 263 A CB -0.119 18.817 19.000 -0.107 0.000 0.991 263 A HN 1.059 nan 8.150 nan 0.000 0.502 264 S N 1.924 117.515 115.700 -0.182 0.000 2.387 264 S HA -0.136 4.334 4.470 0.000 0.000 0.230 264 S C 1.667 176.178 174.600 -0.148 0.000 1.035 264 S CA 1.860 59.944 58.200 -0.193 0.000 1.014 264 S CB -0.295 62.798 63.200 -0.178 0.000 0.836 264 S HN 1.301 nan 8.310 nan 0.000 0.466 265 A N -0.244 122.515 122.820 -0.103 0.000 2.307 265 A HA 0.418 4.738 4.320 0.000 0.000 0.218 265 A C 1.552 179.106 177.584 -0.048 0.000 1.228 265 A CA 0.006 52.005 52.037 -0.064 0.000 0.857 265 A CB -0.187 18.785 19.000 -0.047 0.000 0.897 265 A HN 0.501 nan 8.150 nan 0.000 0.495 266 L N -0.875 120.310 121.223 -0.064 0.000 2.515 266 L HA 0.277 4.617 4.340 0.000 0.000 0.223 266 L C 0.576 177.427 176.870 -0.032 0.000 1.079 266 L CA 0.395 55.208 54.840 -0.044 0.000 0.857 266 L CB -0.142 41.884 42.059 -0.056 0.000 1.050 266 L HN 0.313 nan 8.230 nan 0.000 0.476 267 N N 1.034 119.699 118.700 -0.059 0.000 2.475 267 N HA 0.046 4.786 4.740 0.000 0.000 0.267 267 N C -0.731 174.802 175.510 0.037 0.000 1.169 267 N CA 0.366 53.392 53.050 -0.040 0.000 0.947 267 N CB 0.208 38.591 38.487 -0.174 0.000 1.061 267 N HN 0.252 nan 8.380 nan 0.000 0.466 268 N N 0.000 118.760 118.700 0.099 0.000 1.763 268 N HA 0.000 4.740 4.740 0.000 0.000 0.220 268 N CA 0.000 53.135 53.050 0.142 0.000 0.885 268 N CB 0.000 38.543 38.487 0.094 0.000 1.341 268 N HN 0.000 nan 8.380 nan 0.000 0.667