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 1srq_1_A DATA FIRST_RESID 78 DATA SEQUENCE KVKLECNPTA RIYRKHFLGK EHFNYYSLDT ALGHLVFSLK YDVIGDQEHL DATA SEQUENCE RLLLRTKCRT YHDVIPISCL XXFPNVVQMA KLVCEDVNVD RFYPVLYPKA DATA SEQUENCE SRLIVTFDEH VISNNFKFGV IYQKLGQTSE EELFSTNEES PAFVEFLEFL DATA SEQUENCE GQKVKLQDFK GFRGGLDVTH GQTGTESVYC NFRNKEIMFH VSTKLPYTEG DATA SEQUENCE DAQQLQRKRH IGNDIVAVVF QDENTPFVPD MIASNFLHAY VVVQAEGGXX DATA SEQUENCE XXPLYKVSVT ARDDVPFFGP PLPDPAVFRK GPEFQEFLLT KLINAEYACY DATA SEQUENCE KAEKFAKLEE RTRAALLETL YEELHIHSQS MMGLGG 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 78 K HA 0.000 nan 4.320 nan 0.000 0.191 78 K C 0.000 176.614 176.600 0.023 0.000 0.988 78 K CA 0.000 56.305 56.287 0.030 0.000 0.838 78 K CB 0.000 32.539 32.500 0.066 0.000 1.064 79 V N 3.457 123.396 119.914 0.041 0.000 2.546 79 V HA 0.505 4.625 4.120 -0.000 0.000 0.284 79 V C 0.147 176.253 176.094 0.019 0.000 1.050 79 V CA -0.367 61.956 62.300 0.038 0.000 0.981 79 V CB 0.830 32.690 31.823 0.062 0.000 0.990 79 V HN 0.630 nan 8.190 nan 0.000 0.474 80 K N 4.723 125.128 120.400 0.009 0.000 2.524 80 K HA 0.129 4.449 4.320 -0.000 0.000 0.279 80 K C -0.449 176.146 176.600 -0.007 0.000 0.993 80 K CA -0.344 55.938 56.287 -0.008 0.000 1.030 80 K CB 0.282 32.774 32.500 -0.013 0.000 0.891 80 K HN 0.547 nan 8.250 nan 0.000 0.488 81 L N 3.503 124.714 121.223 -0.020 0.000 2.426 81 L HA 0.000 4.340 4.340 -0.000 0.000 0.271 81 L C 0.614 177.417 176.870 -0.111 0.000 1.169 81 L CA 0.695 55.525 54.840 -0.018 0.000 0.836 81 L CB 0.633 42.711 42.059 0.033 0.000 1.112 81 L HN 0.624 nan 8.230 nan 0.000 0.465 82 E N 1.914 122.043 120.200 -0.118 0.000 2.705 82 E HA 0.024 4.374 4.350 -0.000 0.000 0.272 82 E C 0.284 176.595 176.600 -0.481 0.000 1.528 82 E CA -0.310 55.982 56.400 -0.179 0.000 1.750 82 E CB -0.148 29.542 29.700 -0.017 0.000 1.439 82 E HN 0.685 nan 8.360 nan 0.000 0.449 83 C N -0.478 118.404 119.300 -0.697 0.000 2.480 83 C HA 0.299 4.759 4.460 -0.000 0.000 0.344 83 C C 0.679 175.472 174.990 -0.329 0.000 1.380 83 C CA -1.552 56.974 59.018 -0.821 0.000 2.386 83 C CB 0.288 27.576 27.740 -0.753 0.000 2.210 83 C HN 0.275 nan 8.230 nan 0.000 0.640 84 N N 2.637 121.201 118.700 -0.226 0.000 2.411 84 N HA 0.129 4.869 4.740 -0.000 0.000 0.265 84 N C -1.496 173.946 175.510 -0.113 0.000 1.266 84 N CA -1.027 51.946 53.050 -0.129 0.000 0.889 84 N CB 0.183 38.598 38.487 -0.120 0.000 1.069 84 N HN 0.573 nan 8.380 nan 0.000 0.476 85 P HA -0.084 nan 4.420 nan 0.000 0.231 85 P C 1.013 178.293 177.300 -0.034 0.000 1.158 85 P CA 1.012 64.086 63.100 -0.043 0.000 0.763 85 P CB 0.046 31.742 31.700 -0.007 0.000 0.805 86 T N -3.855 110.677 114.554 -0.037 0.000 3.067 86 T HA 0.200 4.550 4.350 -0.000 0.000 0.261 86 T C 1.839 176.511 174.700 -0.047 0.000 1.110 86 T CA 0.625 62.705 62.100 -0.034 0.000 1.113 86 T CB -0.748 68.118 68.868 -0.003 0.000 0.917 86 T HN -0.002 nan 8.240 nan 0.000 0.499 87 A N 1.790 124.566 122.820 -0.074 0.000 2.172 87 A HA 0.083 4.403 4.320 -0.000 0.000 0.216 87 A C 2.438 179.999 177.584 -0.038 0.000 1.154 87 A CA 0.749 52.735 52.037 -0.086 0.000 0.701 87 A CB -0.491 18.423 19.000 -0.143 0.000 0.789 87 A HN 0.569 nan 8.150 nan 0.000 0.465 88 R N -0.958 119.527 120.500 -0.024 0.000 2.189 88 R HA 0.238 4.578 4.340 -0.000 0.000 0.203 88 R C 1.626 177.962 176.300 0.060 0.000 1.012 88 R CA 0.643 56.747 56.100 0.006 0.000 1.015 88 R CB -0.280 30.016 30.300 -0.007 0.000 0.938 88 R HN 0.500 nan 8.270 nan 0.000 0.472 89 I N 0.074 120.678 120.570 0.057 0.000 2.127 89 I HA -0.362 3.808 4.170 -0.000 0.000 0.241 89 I C 2.031 178.316 176.117 0.280 0.000 1.075 89 I CA 1.631 63.016 61.300 0.143 0.000 1.334 89 I CB -0.361 37.584 38.000 -0.092 0.000 1.040 89 I HN 0.117 nan 8.210 nan 0.000 0.405 90 Y N 1.068 121.394 120.300 0.043 0.000 2.139 90 Y HA -0.422 4.128 4.550 -0.000 0.000 0.282 90 Y C 2.828 178.794 175.900 0.110 0.000 1.179 90 Y CA 1.996 60.118 58.100 0.037 0.000 1.161 90 Y CB -0.065 38.353 38.460 -0.070 0.000 0.970 90 Y HN 0.045 nan 8.280 nan 0.000 0.511 91 R N 1.035 121.605 120.500 0.116 0.000 2.055 91 R HA -0.158 4.182 4.340 -0.000 0.000 0.228 91 R C 2.217 178.488 176.300 -0.049 0.000 1.143 91 R CA 2.315 58.426 56.100 0.018 0.000 0.945 91 R CB -0.462 29.856 30.300 0.030 0.000 0.841 91 R HN 0.450 nan 8.270 nan 0.000 0.429 92 K N -1.407 118.960 120.400 -0.056 0.000 2.097 92 K HA -0.131 4.189 4.320 -0.000 0.000 0.205 92 K C 1.562 177.899 176.600 -0.439 0.000 1.050 92 K CA 1.918 58.050 56.287 -0.258 0.000 0.938 92 K CB -0.272 32.048 32.500 -0.300 0.000 0.718 92 K HN 0.380 nan 8.250 nan 0.000 0.442 93 H N -1.704 117.354 119.070 -0.019 0.000 2.545 93 H HA 0.172 4.728 4.556 -0.000 0.000 0.283 93 H C 1.429 176.569 175.328 -0.315 0.000 0.997 93 H CA 0.647 56.615 56.048 -0.135 0.000 1.269 93 H CB 0.211 29.892 29.762 -0.136 0.000 1.451 93 H HN 0.154 nan 8.280 nan 0.000 0.508 94 F N 0.993 120.766 119.950 -0.295 0.000 2.274 94 F HA 0.094 4.621 4.527 -0.000 0.000 0.288 94 F C 1.044 176.377 175.800 -0.778 0.000 1.069 94 F CA -0.260 57.310 58.000 -0.716 0.000 1.343 94 F CB -0.308 37.975 39.000 -1.194 0.000 1.089 94 F HN -0.089 nan 8.300 nan 0.000 0.517 95 L N 0.639 121.547 121.223 -0.524 0.000 2.540 95 L HA 0.319 4.659 4.340 -0.000 0.000 0.276 95 L C 1.202 178.006 176.870 -0.111 0.000 1.212 95 L CA 0.908 55.570 54.840 -0.297 0.000 0.893 95 L CB 0.243 42.190 42.059 -0.187 0.000 1.138 95 L HN 0.552 nan 8.230 nan 0.000 0.491 96 G N 2.634 111.422 108.800 -0.020 0.000 2.212 96 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.266 96 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.266 96 G C 0.433 175.324 174.900 -0.014 0.000 0.978 96 G CA 0.576 45.664 45.100 -0.021 0.000 0.632 96 G HN 0.584 nan 8.290 nan 0.000 0.537 97 K N 0.392 120.798 120.400 0.009 0.000 2.281 97 K HA 0.490 4.810 4.320 -0.000 0.000 0.242 97 K C -0.146 176.523 176.600 0.115 0.000 0.971 97 K CA -0.905 55.392 56.287 0.015 0.000 0.834 97 K CB 1.590 34.058 32.500 -0.054 0.000 1.181 97 K HN 0.228 nan 8.250 nan 0.000 0.435 98 E N 3.588 123.805 120.200 0.029 0.000 2.493 98 E HA -0.064 4.286 4.350 -0.000 0.000 0.255 98 E C -0.242 176.378 176.600 0.033 0.000 0.999 98 E CA 0.729 57.105 56.400 -0.040 0.000 0.934 98 E CB -0.010 29.672 29.700 -0.029 0.000 0.940 98 E HN 0.533 nan 8.360 nan 0.000 0.473 99 H N 1.231 120.143 119.070 -0.264 0.000 2.932 99 H HA 0.370 4.926 4.556 -0.000 0.000 0.307 99 H C -1.525 173.574 175.328 -0.382 0.000 1.391 99 H CA -1.021 54.946 56.048 -0.134 0.000 1.130 99 H CB 0.454 30.321 29.762 0.176 0.000 1.836 99 H HN 0.255 nan 8.280 nan 0.000 0.522 100 F N 0.530 120.583 119.950 0.172 0.000 2.565 100 F HA 0.439 4.966 4.527 -0.000 0.000 0.313 100 F C -0.015 175.801 175.800 0.027 0.000 1.091 100 F CA -0.752 57.220 58.000 -0.046 0.000 0.915 100 F CB 2.109 41.074 39.000 -0.059 0.000 1.208 100 F HN 0.382 nan 8.300 nan 0.000 0.453 101 N N 1.712 120.431 118.700 0.031 0.000 2.319 101 N HA 0.502 5.242 4.740 -0.000 0.000 0.305 101 N C -1.667 173.789 175.510 -0.089 0.000 1.103 101 N CA -0.655 52.459 53.050 0.106 0.000 0.815 101 N CB 2.488 41.083 38.487 0.181 0.000 1.288 101 N HN 0.520 nan 8.380 nan 0.000 0.493 102 Y N -0.030 120.407 120.300 0.227 0.000 2.581 102 Y HA 0.402 4.952 4.550 -0.000 0.000 0.345 102 Y C -0.402 175.788 175.900 0.483 0.000 1.036 102 Y CA -1.000 57.270 58.100 0.283 0.000 1.042 102 Y CB 1.370 39.973 38.460 0.237 0.000 1.289 102 Y HN 0.485 nan 8.280 nan 0.000 0.471 103 Y N -1.129 119.546 120.300 0.625 0.000 2.633 103 Y HA 0.898 5.448 4.550 -0.000 0.000 0.339 103 Y C -0.405 175.796 175.900 0.502 0.000 1.045 103 Y CA -1.485 56.913 58.100 0.496 0.000 1.098 103 Y CB 2.055 40.568 38.460 0.088 0.000 1.296 103 Y HN 0.544 nan 8.280 nan 0.000 0.494 104 S N 0.672 116.727 115.700 0.591 0.000 2.683 104 S HA 0.449 4.919 4.470 -0.000 0.000 0.278 104 S C -2.724 172.028 174.600 0.254 0.000 1.059 104 S CA -0.703 57.640 58.200 0.238 0.000 0.847 104 S CB 1.037 63.866 63.200 -0.618 0.000 1.078 104 S HN 0.944 nan 8.310 nan 0.000 0.456 105 L N 3.158 124.447 121.223 0.110 0.000 2.305 105 L HA 0.681 5.021 4.340 -0.000 0.000 0.284 105 L C -0.715 176.088 176.870 -0.112 0.000 1.013 105 L CA 0.028 54.826 54.840 -0.069 0.000 0.819 105 L CB 1.216 43.211 42.059 -0.107 0.000 1.227 105 L HN 0.763 nan 8.230 nan 0.000 0.417 106 D N 1.412 121.732 120.400 -0.133 0.000 2.233 106 D HA 0.277 4.917 4.640 -0.000 0.000 0.240 106 D C 1.220 177.453 176.300 -0.111 0.000 1.074 106 D CA 0.245 54.183 54.000 -0.104 0.000 0.838 106 D CB 1.557 42.317 40.800 -0.067 0.000 1.124 106 D HN 0.749 nan 8.370 nan 0.000 0.475 107 T N 0.718 115.220 114.554 -0.087 0.000 2.833 107 T HA -0.169 4.181 4.350 -0.000 0.000 0.269 107 T C 1.604 176.263 174.700 -0.069 0.000 1.054 107 T CA 1.000 63.051 62.100 -0.081 0.000 1.135 107 T CB -0.095 68.738 68.868 -0.058 0.000 0.869 107 T HN 0.314 nan 8.240 nan 0.000 0.466 108 A N 1.402 124.192 122.820 -0.050 0.000 1.901 108 A HA 0.449 4.769 4.320 -0.000 0.000 0.210 108 A C 2.305 179.875 177.584 -0.023 0.000 1.208 108 A CA 0.538 52.557 52.037 -0.030 0.000 0.644 108 A CB -0.485 18.506 19.000 -0.016 0.000 0.863 108 A HN 0.485 nan 8.150 nan 0.000 0.454 109 L N -0.884 120.328 121.223 -0.018 0.000 2.418 109 L HA 0.268 4.608 4.340 -0.000 0.000 0.218 109 L C 1.609 178.467 176.870 -0.020 0.000 1.125 109 L CA 0.422 55.268 54.840 0.010 0.000 0.835 109 L CB -0.980 41.108 42.059 0.048 0.000 0.953 109 L HN 0.648 nan 8.230 nan 0.000 0.454 110 G N -0.260 108.479 108.800 -0.102 0.000 2.498 110 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.245 110 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.245 110 G C -0.290 174.441 174.900 -0.282 0.000 1.204 110 G CA -0.451 44.507 45.100 -0.236 0.000 0.933 110 G HN 0.278 nan 8.290 nan 0.000 0.574 111 H N 0.587 119.564 119.070 -0.156 0.000 2.929 111 H HA 0.403 4.959 4.556 -0.000 0.000 0.317 111 H C 0.493 175.839 175.328 0.030 0.000 1.031 111 H CA 0.498 56.415 56.048 -0.218 0.000 1.466 111 H CB 0.276 29.829 29.762 -0.348 0.000 1.482 111 H HN 0.409 nan 8.280 nan 0.000 0.561 112 L N 3.766 125.157 121.223 0.279 0.000 2.307 112 L HA 0.369 4.709 4.340 -0.000 0.000 0.284 112 L C -0.073 177.092 176.870 0.492 0.000 1.023 112 L CA -0.857 54.190 54.840 0.346 0.000 0.810 112 L CB 1.849 44.100 42.059 0.320 0.000 1.231 112 L HN 0.238 nan 8.230 nan 0.000 0.423 113 V N 3.868 124.023 119.914 0.401 0.000 2.444 113 V HA 0.427 4.547 4.120 -0.000 0.000 0.294 113 V C -0.986 175.388 176.094 0.467 0.000 1.022 113 V CA -0.443 62.098 62.300 0.402 0.000 0.850 113 V CB 2.011 33.948 31.823 0.190 0.000 0.992 113 V HN 0.410 nan 8.190 nan 0.000 0.426 114 F N 4.009 124.155 119.950 0.327 0.000 2.493 114 F HA 0.728 5.255 4.527 -0.000 0.000 0.329 114 F C 0.073 176.034 175.800 0.268 0.000 1.126 114 F CA -0.972 57.180 58.000 0.253 0.000 0.937 114 F CB 2.124 41.218 39.000 0.158 0.000 1.146 114 F HN 0.399 nan 8.300 nan 0.000 0.442 115 S N 6.471 122.277 115.700 0.177 0.000 2.472 115 S HA 0.850 5.320 4.470 -0.000 0.000 0.303 115 S C -1.060 173.567 174.600 0.045 0.000 1.099 115 S CA -0.604 57.635 58.200 0.065 0.000 1.077 115 S CB 1.686 64.843 63.200 -0.072 0.000 1.031 115 S HN 0.656 nan 8.310 nan 0.000 0.487 116 L N 0.819 122.201 121.223 0.265 0.000 2.434 116 L HA 1.010 5.350 4.340 -0.000 0.000 0.260 116 L C -1.168 176.024 176.870 0.537 0.000 0.983 116 L CA -0.900 54.130 54.840 0.317 0.000 0.820 116 L CB 1.851 43.883 42.059 -0.044 0.000 1.361 116 L HN 0.552 nan 8.230 nan 0.000 0.410 117 K N 1.742 122.364 120.400 0.370 0.000 2.565 117 K HA 0.466 4.785 4.320 -0.000 0.000 0.251 117 K C -2.255 174.474 176.600 0.216 0.000 0.956 117 K CA -0.478 55.953 56.287 0.240 0.000 0.809 117 K CB 1.220 33.582 32.500 -0.230 0.000 1.267 117 K HN 0.693 nan 8.250 nan 0.000 0.438 118 Y N 3.083 123.487 120.300 0.173 0.000 2.327 118 Y HA 0.526 5.076 4.550 -0.000 0.000 0.336 118 Y C -0.970 174.975 175.900 0.075 0.000 1.035 118 Y CA -0.045 58.147 58.100 0.152 0.000 1.165 118 Y CB 1.205 39.818 38.460 0.255 0.000 1.181 118 Y HN 0.730 nan 8.280 nan 0.000 0.494 119 D N 4.349 124.491 120.400 -0.430 0.000 2.575 119 D HA 0.566 5.206 4.640 -0.000 0.000 0.236 119 D C -1.477 174.518 176.300 -0.509 0.000 1.075 119 D CA -0.264 53.526 54.000 -0.349 0.000 0.860 119 D CB 2.655 43.341 40.800 -0.190 0.000 1.475 119 D HN 0.419 nan 8.370 nan 0.000 0.474 120 V N 2.957 122.694 119.914 -0.296 0.000 2.709 120 V HA 0.527 4.647 4.120 -0.000 0.000 0.308 120 V C -0.665 175.366 176.094 -0.104 0.000 1.062 120 V CA -0.707 61.467 62.300 -0.209 0.000 0.901 120 V CB 2.247 33.996 31.823 -0.123 0.000 1.003 120 V HN 0.401 nan 8.190 nan 0.000 0.425 121 I N 3.574 124.096 120.570 -0.080 0.000 2.563 121 I HA 0.621 4.791 4.170 -0.000 0.000 0.285 121 I C 0.630 176.727 176.117 -0.033 0.000 1.123 121 I CA 0.281 61.553 61.300 -0.046 0.000 1.059 121 I CB 0.978 38.953 38.000 -0.042 0.000 1.229 121 I HN 0.881 nan 8.210 nan 0.000 0.442 122 G N 6.673 115.462 108.800 -0.019 0.000 2.550 122 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.277 122 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.277 122 G C 0.109 175.004 174.900 -0.008 0.000 1.190 122 G CA 0.772 45.866 45.100 -0.011 0.000 0.971 122 G HN 0.820 nan 8.290 nan 0.000 0.559 123 D N 0.237 120.634 120.400 -0.006 0.000 2.427 123 D HA 0.372 5.012 4.640 -0.000 0.000 0.224 123 D C 0.846 177.140 176.300 -0.009 0.000 1.157 123 D CA 0.298 54.299 54.000 0.001 0.000 0.828 123 D CB 0.509 41.314 40.800 0.010 0.000 0.974 123 D HN 0.535 nan 8.370 nan 0.000 0.498 124 Q N 1.622 121.405 119.800 -0.027 0.000 2.441 124 Q HA 0.163 4.503 4.340 -0.000 0.000 0.234 124 Q C -0.849 175.103 176.000 -0.080 0.000 1.078 124 Q CA -0.374 55.402 55.803 -0.044 0.000 0.907 124 Q CB 0.401 29.113 28.738 -0.043 0.000 1.269 124 Q HN 0.254 nan 8.270 nan 0.000 0.502 125 E N 1.540 121.692 120.200 -0.079 0.000 2.223 125 E HA 0.350 4.700 4.350 -0.000 0.000 0.282 125 E C 0.018 176.523 176.600 -0.159 0.000 1.046 125 E CA -0.094 56.211 56.400 -0.159 0.000 0.857 125 E CB 0.343 30.014 29.700 -0.048 0.000 1.055 125 E HN 0.728 nan 8.360 nan 0.000 0.409 126 H N 2.062 121.003 119.070 -0.215 0.000 2.630 126 H HA 0.780 5.336 4.556 -0.000 0.000 0.343 126 H C -1.163 174.077 175.328 -0.147 0.000 1.232 126 H CA -0.989 54.968 56.048 -0.151 0.000 1.294 126 H CB 1.537 31.226 29.762 -0.123 0.000 1.746 126 H HN 0.423 nan 8.280 nan 0.000 0.593 127 L N 0.962 122.139 121.223 -0.078 0.000 2.528 127 L HA 0.449 4.789 4.340 -0.000 0.000 0.267 127 L C -0.202 176.680 176.870 0.020 0.000 0.961 127 L CA -0.473 54.364 54.840 -0.005 0.000 0.866 127 L CB 2.011 44.066 42.059 -0.007 0.000 1.248 127 L HN 0.856 nan 8.230 nan 0.000 0.404 128 R N 5.361 125.892 120.500 0.053 0.000 2.338 128 R HA 0.823 5.163 4.340 -0.000 0.000 0.317 128 R C -1.771 174.725 176.300 0.328 0.000 0.968 128 R CA -0.519 55.651 56.100 0.117 0.000 0.849 128 R CB 0.843 31.152 30.300 0.016 0.000 1.128 128 R HN 0.696 nan 8.270 nan 0.000 0.448 129 L N 4.954 126.401 121.223 0.374 0.000 2.386 129 L HA 0.580 4.920 4.340 -0.000 0.000 0.271 129 L C -1.165 176.051 176.870 0.577 0.000 0.993 129 L CA -1.254 53.889 54.840 0.506 0.000 0.819 129 L CB 2.005 44.335 42.059 0.451 0.000 1.294 129 L HN 0.488 nan 8.230 nan 0.000 0.414 130 L N 4.034 125.613 121.223 0.593 0.000 2.485 130 L HA 0.503 4.843 4.340 -0.000 0.000 0.260 130 L C -1.281 175.894 176.870 0.509 0.000 0.998 130 L CA -0.102 55.000 54.840 0.438 0.000 0.883 130 L CB 1.615 43.760 42.059 0.142 0.000 1.196 130 L HN 0.541 nan 8.230 nan 0.000 0.443 131 L N 4.327 125.814 121.223 0.441 0.000 2.272 131 L HA 0.600 4.940 4.340 -0.000 0.000 0.289 131 L C -0.265 176.792 176.870 0.311 0.000 1.032 131 L CA -0.190 54.848 54.840 0.331 0.000 0.810 131 L CB 0.724 42.763 42.059 -0.034 0.000 1.205 131 L HN 0.537 nan 8.230 nan 0.000 0.422 132 R N 3.144 123.816 120.500 0.287 0.000 2.221 132 R HA 0.464 4.804 4.340 -0.000 0.000 0.327 132 R C -0.186 176.246 176.300 0.220 0.000 1.033 132 R CA -0.110 56.133 56.100 0.238 0.000 0.887 132 R CB 1.096 31.531 30.300 0.225 0.000 1.057 132 R HN 0.789 nan 8.270 nan 0.000 0.455 133 T N -1.653 113.008 114.554 0.179 0.000 2.910 133 T HA 0.244 4.594 4.350 -0.000 0.000 0.287 133 T C 1.039 175.828 174.700 0.149 0.000 1.050 133 T CA -1.050 61.150 62.100 0.168 0.000 1.011 133 T CB 1.641 70.625 68.868 0.195 0.000 1.195 133 T HN 0.470 nan 8.240 nan 0.000 0.540 134 K N -0.685 119.792 120.400 0.128 0.000 2.228 134 K HA -0.116 4.204 4.320 -0.000 0.000 0.205 134 K C 1.454 178.125 176.600 0.119 0.000 1.045 134 K CA 1.781 58.143 56.287 0.124 0.000 0.931 134 K CB -0.354 32.199 32.500 0.088 0.000 0.727 134 K HN 0.668 nan 8.250 nan 0.000 0.458 135 C N -1.341 118.012 119.300 0.090 0.000 2.478 135 C HA 0.325 4.785 4.460 -0.000 0.000 0.397 135 C C 0.799 175.792 174.990 0.004 0.000 1.360 135 C CA -0.620 58.433 59.018 0.057 0.000 2.191 135 C CB 0.209 27.978 27.740 0.050 0.000 2.654 135 C HN 0.282 nan 8.230 nan 0.000 0.548 136 R N 0.531 120.983 120.500 -0.080 0.000 2.836 136 R HA 0.477 4.817 4.340 -0.000 0.000 0.269 136 R C -0.977 175.159 176.300 -0.273 0.000 1.010 136 R CA 0.112 56.060 56.100 -0.253 0.000 0.930 136 R CB 1.853 31.798 30.300 -0.590 0.000 1.218 136 R HN 0.383 nan 8.270 nan 0.000 0.473 137 T N -0.401 114.002 114.554 -0.252 0.000 2.807 137 T HA 0.565 4.915 4.350 -0.000 0.000 0.279 137 T C -0.919 173.656 174.700 -0.208 0.000 0.993 137 T CA -0.481 61.538 62.100 -0.135 0.000 0.970 137 T CB 0.656 69.561 68.868 0.062 0.000 0.950 137 T HN 0.318 nan 8.240 nan 0.000 0.441 138 Y N 2.309 122.689 120.300 0.134 0.000 2.387 138 Y HA 0.567 5.117 4.550 -0.000 0.000 0.330 138 Y C 0.754 176.779 175.900 0.208 0.000 1.133 138 Y CA -0.795 57.383 58.100 0.131 0.000 1.152 138 Y CB 1.336 39.844 38.460 0.079 0.000 1.215 138 Y HN 0.798 nan 8.280 nan 0.000 0.466 139 H N 1.407 120.626 119.070 0.248 0.000 2.895 139 H HA 0.497 5.053 4.556 -0.000 0.000 0.373 139 H C -1.926 173.495 175.328 0.156 0.000 1.174 139 H CA -0.751 55.414 56.048 0.195 0.000 1.144 139 H CB 2.366 32.218 29.762 0.149 0.000 1.793 139 H HN 0.760 nan 8.280 nan 0.000 0.551 140 D N 1.846 121.847 120.400 -0.666 0.000 2.720 140 D HA 0.150 4.790 4.640 -0.000 0.000 0.239 140 D C -1.492 174.575 176.300 -0.388 0.000 1.218 140 D CA -0.244 53.457 54.000 -0.498 0.000 0.748 140 D CB 2.139 42.849 40.800 -0.151 0.000 1.387 140 D HN 0.392 nan 8.370 nan 0.000 0.438 141 V N 0.469 120.228 119.914 -0.259 0.000 2.349 141 V HA 0.782 4.902 4.120 -0.000 0.000 0.284 141 V C -0.464 175.579 176.094 -0.086 0.000 1.014 141 V CA -0.669 61.554 62.300 -0.128 0.000 0.826 141 V CB 0.616 32.377 31.823 -0.103 0.000 1.009 141 V HN 0.451 nan 8.190 nan 0.000 0.431 142 I N 4.015 124.548 120.570 -0.061 0.000 2.404 142 I HA 0.730 4.900 4.170 -0.000 0.000 0.293 142 I C -2.534 173.543 176.117 -0.067 0.000 0.992 142 I CA -2.652 58.612 61.300 -0.059 0.000 1.149 142 I CB 1.286 39.255 38.000 -0.050 0.000 1.315 142 I HN 0.313 nan 8.210 nan 0.000 0.446 143 P HA 0.169 nan 4.420 nan 0.000 0.264 143 P C -0.708 176.544 177.300 -0.081 0.000 1.193 143 P CA 0.116 63.175 63.100 -0.069 0.000 0.763 143 P CB 0.598 32.267 31.700 -0.053 0.000 0.810 144 I N 2.195 122.708 120.570 -0.095 0.000 2.603 144 I HA 0.563 4.733 4.170 -0.000 0.000 0.300 144 I C -0.537 175.536 176.117 -0.073 0.000 1.017 144 I CA -0.390 60.838 61.300 -0.120 0.000 1.098 144 I CB 1.865 39.740 38.000 -0.209 0.000 1.279 144 I HN 0.117 nan 8.210 nan 0.000 0.437 145 S N 5.664 121.328 115.700 -0.060 0.000 2.614 145 S HA 0.366 4.836 4.470 -0.000 0.000 0.259 145 S C -0.214 174.382 174.600 -0.006 0.000 1.118 145 S CA -0.517 57.669 58.200 -0.023 0.000 1.065 145 S CB 0.327 63.513 63.200 -0.023 0.000 1.121 145 S HN 1.083 nan 8.310 nan 0.000 0.458 146 C N 3.982 123.295 119.300 0.021 0.000 2.435 146 C HA 0.424 4.884 4.460 -0.000 0.000 0.442 146 C C 0.832 175.835 174.990 0.022 0.000 1.326 146 C CA 1.242 60.282 59.018 0.036 0.000 1.453 146 C CB -2.672 25.099 27.740 0.053 0.000 2.604 146 C HN 0.971 nan 8.230 nan 0.000 0.615 151 P HA 0.244 nan 4.420 nan 0.000 0.269 151 P C -0.925 176.529 177.300 0.256 0.000 1.217 151 P CA -0.118 63.074 63.100 0.152 0.000 0.783 151 P CB 0.746 32.449 31.700 0.004 0.000 0.898 152 N N -0.999 117.761 118.700 0.100 0.000 2.476 152 N HA 0.160 4.900 4.740 -0.000 0.000 0.276 152 N C 0.914 176.404 175.510 -0.032 0.000 1.204 152 N CA -0.644 52.419 53.050 0.022 0.000 0.974 152 N CB 0.652 39.133 38.487 -0.010 0.000 1.204 152 N HN 0.151 nan 8.380 nan 0.000 0.543 153 V N 0.097 119.918 119.914 -0.155 0.000 2.427 153 V HA -0.158 3.962 4.120 -0.000 0.000 0.248 153 V C 1.519 177.520 176.094 -0.154 0.000 1.051 153 V CA 1.605 63.737 62.300 -0.281 0.000 1.048 153 V CB -0.749 30.577 31.823 -0.829 0.000 0.666 153 V HN 0.553 nan 8.190 nan 0.000 0.456 154 V N 0.523 120.432 119.914 -0.007 0.000 2.332 154 V HA -0.322 3.798 4.120 -0.000 0.000 0.248 154 V C 2.837 178.959 176.094 0.047 0.000 1.055 154 V CA 2.801 65.184 62.300 0.139 0.000 1.038 154 V CB -0.840 31.053 31.823 0.118 0.000 0.651 154 V HN 0.649 nan 8.190 nan 0.000 0.450 155 Q N -1.222 118.589 119.800 0.017 0.000 2.119 155 Q HA -0.165 4.175 4.340 -0.000 0.000 0.201 155 Q C 2.301 178.305 176.000 0.006 0.000 0.972 155 Q CA 1.572 57.380 55.803 0.009 0.000 0.847 155 Q CB -0.177 28.567 28.738 0.011 0.000 0.903 155 Q HN 0.597 nan 8.270 nan 0.000 0.433 156 M N -0.056 119.565 119.600 0.034 0.000 2.086 156 M HA -0.165 4.315 4.480 -0.000 0.000 0.261 156 M C 2.426 178.758 176.300 0.053 0.000 1.067 156 M CA 1.402 56.759 55.300 0.095 0.000 1.116 156 M CB -0.437 32.278 32.600 0.191 0.000 1.348 156 M HN 0.224 nan 8.290 nan 0.000 0.407 157 A N 0.758 123.525 122.820 -0.089 0.000 1.903 157 A HA -0.235 4.085 4.320 -0.000 0.000 0.219 157 A C 2.097 179.545 177.584 -0.227 0.000 1.191 157 A CA 2.086 53.849 52.037 -0.456 0.000 0.638 157 A CB -0.703 18.066 19.000 -0.385 0.000 0.823 157 A HN 0.451 nan 8.150 nan 0.000 0.451 158 K N -0.820 119.517 120.400 -0.104 0.000 2.362 158 K HA 0.087 4.407 4.320 -0.000 0.000 0.200 158 K C 1.571 178.116 176.600 -0.091 0.000 1.046 158 K CA 0.689 56.924 56.287 -0.087 0.000 0.952 158 K CB -0.230 32.243 32.500 -0.045 0.000 0.753 158 K HN 0.494 nan 8.250 nan 0.000 0.466 159 L N -0.368 120.812 121.223 -0.071 0.000 2.313 159 L HA -0.065 4.275 4.340 -0.000 0.000 0.214 159 L C 1.977 178.806 176.870 -0.068 0.000 1.119 159 L CA 0.448 55.256 54.840 -0.054 0.000 0.809 159 L CB 0.226 42.273 42.059 -0.021 0.000 0.933 159 L HN 0.014 nan 8.230 nan 0.000 0.449 160 V N -2.290 117.565 119.914 -0.097 0.000 3.455 160 V HA 0.088 4.208 4.120 -0.000 0.000 0.250 160 V C 0.233 176.163 176.094 -0.273 0.000 1.230 160 V CA 0.161 62.402 62.300 -0.098 0.000 1.105 160 V CB 1.262 33.090 31.823 0.008 0.000 0.850 160 V HN 0.418 nan 8.190 nan 0.000 0.461 161 C N 1.345 120.436 119.300 -0.348 0.000 2.653 161 C HA 0.425 4.885 4.460 -0.000 0.000 0.291 161 C C 1.581 176.381 174.990 -0.316 0.000 1.064 161 C CA -0.173 58.505 59.018 -0.568 0.000 1.469 161 C CB 0.063 27.413 27.740 -0.649 0.000 1.861 161 C HN 0.752 nan 8.230 nan 0.000 0.434 162 E N 2.070 122.118 120.200 -0.253 0.000 2.147 162 E HA -0.268 4.082 4.350 -0.000 0.000 0.199 162 E C 1.137 177.673 176.600 -0.107 0.000 1.005 162 E CA 2.377 58.691 56.400 -0.143 0.000 0.810 162 E CB 0.045 29.682 29.700 -0.105 0.000 0.736 162 E HN 0.775 nan 8.360 nan 0.000 0.460 163 D N 0.292 120.624 120.400 -0.112 0.000 2.310 163 D HA -0.048 4.592 4.640 -0.000 0.000 0.212 163 D C 0.243 176.514 176.300 -0.048 0.000 0.965 163 D CA 0.426 54.388 54.000 -0.063 0.000 0.879 163 D CB 0.039 40.815 40.800 -0.040 0.000 0.921 163 D HN 0.083 nan 8.370 nan 0.000 0.510 164 V N 1.656 121.534 119.914 -0.060 0.000 2.814 164 V HA -0.058 4.062 4.120 -0.000 0.000 0.307 164 V C 0.487 176.568 176.094 -0.022 0.000 1.089 164 V CA 0.381 62.666 62.300 -0.026 0.000 1.212 164 V CB 0.419 32.240 31.823 -0.004 0.000 0.912 164 V HN 0.217 nan 8.190 nan 0.000 0.497 165 N N 3.662 122.347 118.700 -0.026 0.000 2.875 165 N HA 0.462 5.202 4.740 -0.000 0.000 0.253 165 N C -1.727 173.753 175.510 -0.050 0.000 1.296 165 N CA -0.272 52.761 53.050 -0.029 0.000 0.816 165 N CB 1.568 40.039 38.487 -0.027 0.000 1.504 165 N HN 0.403 nan 8.380 nan 0.000 0.582 166 V N 2.675 122.553 119.914 -0.060 0.000 2.851 166 V HA 0.268 4.388 4.120 -0.000 0.000 0.307 166 V C -0.088 175.951 176.094 -0.091 0.000 1.129 166 V CA -0.589 61.644 62.300 -0.112 0.000 0.932 166 V CB 2.150 33.828 31.823 -0.241 0.000 1.024 166 V HN 0.748 nan 8.190 nan 0.000 0.426 167 D N 3.081 123.431 120.400 -0.083 0.000 2.144 167 D HA -0.021 4.619 4.640 -0.000 0.000 0.199 167 D C 0.843 177.087 176.300 -0.093 0.000 0.984 167 D CA 1.010 54.971 54.000 -0.064 0.000 0.834 167 D CB 0.102 40.878 40.800 -0.041 0.000 0.955 167 D HN 0.521 nan 8.370 nan 0.000 0.465 168 R N -0.835 119.557 120.500 -0.181 0.000 2.733 168 R HA 0.420 4.760 4.340 -0.000 0.000 0.272 168 R C -1.862 174.185 176.300 -0.422 0.000 1.029 168 R CA -0.705 55.246 56.100 -0.248 0.000 0.888 168 R CB 0.288 30.391 30.300 -0.328 0.000 1.251 168 R HN 0.017 nan 8.270 nan 0.000 0.464 169 F N -0.031 119.684 119.950 -0.392 0.000 2.541 169 F HA 0.613 5.140 4.527 -0.000 0.000 0.331 169 F C -0.639 174.875 175.800 -0.477 0.000 1.057 169 F CA -0.549 57.282 58.000 -0.280 0.000 0.975 169 F CB 1.754 40.670 39.000 -0.139 0.000 1.246 169 F HN 0.338 nan 8.300 nan 0.000 0.484 170 Y N 1.593 121.936 120.300 0.071 0.000 2.391 170 Y HA 0.386 4.936 4.550 -0.000 0.000 0.341 170 Y C -2.370 173.472 175.900 -0.098 0.000 0.965 170 Y CA -2.740 55.264 58.100 -0.160 0.000 1.067 170 Y CB 1.345 39.436 38.460 -0.616 0.000 1.199 170 Y HN 0.221 nan 8.280 nan 0.000 0.450 171 P HA 0.038 nan 4.420 nan 0.000 0.271 171 P C -0.498 176.823 177.300 0.035 0.000 1.216 171 P CA 0.016 63.075 63.100 -0.069 0.000 0.771 171 P CB 1.329 33.028 31.700 -0.002 0.000 0.864 172 V N 5.788 125.716 119.914 0.023 0.000 2.389 172 V HA 0.053 4.173 4.120 -0.000 0.000 0.264 172 V C 1.560 177.719 176.094 0.109 0.000 1.049 172 V CA 0.286 62.698 62.300 0.187 0.000 0.932 172 V CB 0.123 32.053 31.823 0.178 0.000 1.011 172 V HN 0.463 nan 8.190 nan 0.000 0.475 173 L N 4.644 125.961 121.223 0.156 0.000 2.693 173 L HA 0.267 4.607 4.340 -0.000 0.000 0.235 173 L C 0.514 177.465 176.870 0.134 0.000 1.127 173 L CA -0.114 54.790 54.840 0.106 0.000 0.914 173 L CB -0.031 42.088 42.059 0.100 0.000 1.193 173 L HN 0.584 nan 8.230 nan 0.000 0.502 174 Y N 3.282 123.603 120.300 0.036 0.000 2.531 174 Y HA 0.200 4.750 4.550 -0.000 0.000 0.347 174 Y C -1.558 174.332 175.900 -0.016 0.000 1.024 174 Y CA -2.797 55.314 58.100 0.017 0.000 1.306 174 Y CB 0.660 39.152 38.460 0.053 0.000 1.149 174 Y HN -0.058 nan 8.280 nan 0.000 0.527 175 P HA -0.175 nan 4.420 nan 0.000 0.223 175 P C 0.271 177.279 177.300 -0.487 0.000 1.140 175 P CA 1.672 64.564 63.100 -0.347 0.000 0.783 175 P CB 0.222 31.769 31.700 -0.254 0.000 0.759 176 K N -1.795 118.030 120.400 -0.958 0.000 2.355 176 K HA 0.284 4.604 4.320 -0.000 0.000 0.198 176 K C 1.855 178.340 176.600 -0.192 0.000 1.039 176 K CA 0.321 56.261 56.287 -0.579 0.000 1.075 176 K CB 0.083 32.228 32.500 -0.591 0.000 0.870 176 K HN -0.022 nan 8.250 nan 0.000 0.540 177 A N 2.266 125.054 122.820 -0.054 0.000 1.909 177 A HA -0.313 4.007 4.320 -0.000 0.000 0.221 177 A C 2.242 179.918 177.584 0.152 0.000 1.223 177 A CA 2.793 54.939 52.037 0.182 0.000 0.658 177 A CB -1.039 18.080 19.000 0.199 0.000 0.831 177 A HN 0.425 nan 8.150 nan 0.000 0.462 178 S N -0.699 115.106 115.700 0.176 0.000 2.420 178 S HA -0.222 4.248 4.470 -0.000 0.000 0.237 178 S C 1.941 176.727 174.600 0.309 0.000 1.023 178 S CA 1.575 60.000 58.200 0.374 0.000 0.991 178 S CB -0.392 63.067 63.200 0.432 0.000 0.792 178 S HN 0.618 nan 8.310 nan 0.000 0.488 179 R N -0.315 120.279 120.500 0.157 0.000 2.127 179 R HA 0.246 4.586 4.340 -0.000 0.000 0.217 179 R C 1.958 178.331 176.300 0.122 0.000 1.074 179 R CA 0.618 56.793 56.100 0.126 0.000 0.991 179 R CB -0.300 30.037 30.300 0.060 0.000 0.895 179 R HN 0.282 nan 8.270 nan 0.000 0.450 180 L N 0.654 121.950 121.223 0.122 0.000 2.017 180 L HA -0.125 4.215 4.340 -0.000 0.000 0.208 180 L C 2.011 178.949 176.870 0.113 0.000 1.073 180 L CA 1.649 56.560 54.840 0.119 0.000 0.745 180 L CB -0.630 41.511 42.059 0.136 0.000 0.894 180 L HN 0.165 nan 8.230 nan 0.000 0.432 181 I N -1.674 118.940 120.570 0.074 0.000 2.142 181 I HA -0.297 3.873 4.170 -0.000 0.000 0.240 181 I C 2.595 178.691 176.117 -0.035 0.000 1.078 181 I CA 1.206 62.478 61.300 -0.046 0.000 1.343 181 I CB -0.554 37.266 38.000 -0.299 0.000 1.046 181 I HN 0.113 nan 8.210 nan 0.000 0.405 182 V N 0.374 120.325 119.914 0.061 0.000 2.287 182 V HA -0.340 3.780 4.120 -0.000 0.000 0.248 182 V C 2.458 178.623 176.094 0.117 0.000 1.053 182 V CA 2.868 65.277 62.300 0.181 0.000 1.027 182 V CB -0.508 31.522 31.823 0.346 0.000 0.646 182 V HN 0.494 nan 8.190 nan 0.000 0.447 183 T N 0.321 114.947 114.554 0.120 0.000 2.635 183 T HA -0.238 4.112 4.350 -0.000 0.000 0.267 183 T C 1.516 176.293 174.700 0.129 0.000 1.040 183 T CA 2.306 64.467 62.100 0.102 0.000 1.156 183 T CB -0.535 68.389 68.868 0.095 0.000 0.863 183 T HN 0.667 nan 8.240 nan 0.000 0.430 184 F N 2.382 122.357 119.950 0.041 0.000 2.043 184 F HA -0.216 4.311 4.527 -0.000 0.000 0.297 184 F C 2.010 177.898 175.800 0.148 0.000 1.121 184 F CA 1.875 59.925 58.000 0.083 0.000 1.199 184 F CB -0.704 38.313 39.000 0.029 0.000 0.968 184 F HN 0.075 nan 8.300 nan 0.000 0.478 185 D N 0.171 120.552 120.400 -0.031 0.000 2.172 185 D HA -0.206 4.434 4.640 -0.000 0.000 0.196 185 D C 1.890 178.055 176.300 -0.226 0.000 0.999 185 D CA 1.897 55.801 54.000 -0.159 0.000 0.856 185 D CB -0.274 40.515 40.800 -0.017 0.000 0.934 185 D HN 0.565 nan 8.370 nan 0.000 0.453 186 E N -0.754 119.372 120.200 -0.124 0.000 2.479 186 E HA -0.044 4.306 4.350 -0.000 0.000 0.193 186 E C 1.584 178.088 176.600 -0.161 0.000 1.049 186 E CA -0.145 56.180 56.400 -0.126 0.000 0.870 186 E CB 0.001 29.674 29.700 -0.045 0.000 0.944 186 E HN 0.600 nan 8.360 nan 0.000 0.492 187 H N 0.183 119.125 119.070 -0.214 0.000 2.541 187 H HA -0.068 4.488 4.556 -0.000 0.000 0.289 187 H C 1.616 176.832 175.328 -0.187 0.000 1.054 187 H CA 1.449 57.381 56.048 -0.193 0.000 1.250 187 H CB 0.090 29.721 29.762 -0.219 0.000 1.369 187 H HN 0.220 nan 8.280 nan 0.000 0.578 188 V N -0.910 118.635 119.914 -0.614 0.000 3.621 188 V HA 0.293 4.413 4.120 -0.000 0.000 0.285 188 V C 0.613 176.609 176.094 -0.163 0.000 1.346 188 V CA -0.367 61.654 62.300 -0.464 0.000 1.104 188 V CB -0.460 31.029 31.823 -0.555 0.000 0.913 188 V HN 0.103 nan 8.190 nan 0.000 0.432 189 I N 3.006 123.502 120.570 -0.124 0.000 2.331 189 I HA 0.458 4.628 4.170 -0.000 0.000 0.292 189 I C 0.437 176.541 176.117 -0.023 0.000 0.998 189 I CA -0.034 61.273 61.300 0.010 0.000 1.267 189 I CB 1.691 39.671 38.000 -0.034 0.000 1.386 189 I HN 0.358 nan 8.210 nan 0.000 0.476 190 S N 3.009 118.715 115.700 0.011 0.000 2.525 190 S HA 0.400 4.870 4.470 -0.000 0.000 0.290 190 S C 0.135 174.547 174.600 -0.313 0.000 1.152 190 S CA -0.843 57.186 58.200 -0.285 0.000 1.072 190 S CB 1.314 64.156 63.200 -0.597 0.000 1.027 190 S HN 0.672 nan 8.310 nan 0.000 0.500 191 N N 1.766 120.249 118.700 -0.363 0.000 2.325 191 N HA 0.134 4.874 4.740 -0.000 0.000 0.182 191 N C -0.566 174.664 175.510 -0.466 0.000 1.088 191 N CA -0.106 52.771 53.050 -0.288 0.000 0.879 191 N CB 0.080 38.448 38.487 -0.198 0.000 0.983 191 N HN 0.427 nan 8.380 nan 0.000 0.471 192 N N 0.379 118.578 118.700 -0.836 0.000 2.314 192 N HA 0.395 5.135 4.740 -0.000 0.000 0.304 192 N C -1.432 173.374 175.510 -1.172 0.000 1.073 192 N CA -0.293 52.105 53.050 -1.088 0.000 0.822 192 N CB 1.462 38.923 38.487 -1.710 0.000 1.280 192 N HN -0.055 nan 8.380 nan 0.000 0.489 193 F N 0.364 119.979 119.950 -0.558 0.000 2.588 193 F HA 0.420 4.947 4.527 -0.000 0.000 0.310 193 F C -0.045 175.377 175.800 -0.629 0.000 1.082 193 F CA -0.936 56.689 58.000 -0.625 0.000 0.929 193 F CB 2.138 40.669 39.000 -0.782 0.000 1.254 193 F HN 0.232 nan 8.300 nan 0.000 0.455 194 K N 1.966 122.026 120.400 -0.566 0.000 2.545 194 K HA 0.734 5.054 4.320 -0.000 0.000 0.252 194 K C -2.056 174.143 176.600 -0.667 0.000 0.948 194 K CA -0.570 55.365 56.287 -0.586 0.000 0.827 194 K CB 1.654 33.986 32.500 -0.280 0.000 1.128 194 K HN 0.328 nan 8.250 nan 0.000 0.429 195 F N 0.882 120.669 119.950 -0.271 0.000 2.546 195 F HA 0.567 5.094 4.527 -0.000 0.000 0.320 195 F C 0.781 176.667 175.800 0.143 0.000 1.076 195 F CA -0.899 57.082 58.000 -0.033 0.000 0.928 195 F CB 2.130 41.146 39.000 0.026 0.000 1.189 195 F HN 0.734 nan 8.300 nan 0.000 0.465 196 G N 0.414 109.498 108.800 0.472 0.000 2.451 196 G HA2 0.573 4.533 3.960 -0.000 0.000 0.303 196 G HA3 0.573 4.533 3.960 -0.000 0.000 0.303 196 G C -1.603 173.582 174.900 0.475 0.000 1.166 196 G CA -0.656 44.736 45.100 0.487 0.000 0.884 196 G HN 0.485 nan 8.290 nan 0.000 0.514 197 V N 1.895 122.082 119.914 0.455 0.000 2.447 197 V HA 0.377 4.497 4.120 -0.000 0.000 0.292 197 V C -0.294 176.050 176.094 0.416 0.000 1.021 197 V CA -0.456 62.092 62.300 0.413 0.000 0.850 197 V CB 1.129 33.184 31.823 0.385 0.000 1.005 197 V HN 0.602 nan 8.190 nan 0.000 0.426 198 I N 4.455 125.221 120.570 0.327 0.000 2.412 198 I HA 0.441 4.611 4.170 -0.000 0.000 0.296 198 I C -0.903 175.286 176.117 0.119 0.000 0.987 198 I CA -0.848 60.598 61.300 0.243 0.000 1.180 198 I CB 1.769 39.867 38.000 0.163 0.000 1.340 198 I HN 0.633 nan 8.210 nan 0.000 0.455 199 Y N 5.609 125.842 120.300 -0.112 0.000 2.335 199 Y HA 0.307 4.857 4.550 -0.000 0.000 0.339 199 Y C -0.191 175.598 175.900 -0.185 0.000 0.987 199 Y CA -0.327 57.581 58.100 -0.319 0.000 1.140 199 Y CB 0.897 38.916 38.460 -0.735 0.000 1.173 199 Y HN 0.488 nan 8.280 nan 0.000 0.486 200 Q N 6.075 125.532 119.800 -0.572 0.000 2.360 200 Q HA 0.193 4.533 4.340 -0.000 0.000 0.254 200 Q C -0.581 175.122 176.000 -0.496 0.000 0.975 200 Q CA -0.693 54.870 55.803 -0.400 0.000 0.912 200 Q CB 0.923 29.482 28.738 -0.299 0.000 1.212 200 Q HN 0.683 nan 8.270 nan 0.000 0.452 201 K N 1.403 121.699 120.400 -0.174 0.000 2.336 201 K HA -0.100 4.220 4.320 -0.000 0.000 0.262 201 K C 1.165 177.708 176.600 -0.094 0.000 0.992 201 K CA -0.187 56.075 56.287 -0.042 0.000 0.927 201 K CB 0.408 32.941 32.500 0.055 0.000 0.956 201 K HN 0.471 nan 8.250 nan 0.000 0.495 202 L N 2.533 123.721 121.223 -0.059 0.000 1.978 202 L HA -0.148 4.192 4.340 -0.000 0.000 0.218 202 L C 1.764 178.603 176.870 -0.052 0.000 1.075 202 L CA 2.705 57.508 54.840 -0.063 0.000 0.767 202 L CB -1.185 40.852 42.059 -0.036 0.000 0.890 202 L HN 0.874 nan 8.230 nan 0.000 0.434 203 G N -1.793 106.989 108.800 -0.030 0.000 2.464 203 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.217 203 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.217 203 G C 0.758 175.638 174.900 -0.032 0.000 1.138 203 G CA 0.566 45.650 45.100 -0.027 0.000 0.793 203 G HN 0.797 nan 8.290 nan 0.000 0.539 204 Q N 0.581 120.362 119.800 -0.032 0.000 2.618 204 Q HA 0.312 4.652 4.340 -0.000 0.000 0.344 204 Q C 1.098 177.068 176.000 -0.050 0.000 1.073 204 Q CA 1.174 56.956 55.803 -0.035 0.000 1.105 204 Q CB -0.889 27.827 28.738 -0.036 0.000 1.028 204 Q HN 0.804 nan 8.270 nan 0.000 0.397 205 T N -2.290 112.229 114.554 -0.057 0.000 3.192 205 T HA 0.421 4.771 4.350 -0.000 0.000 0.295 205 T C 0.344 174.986 174.700 -0.097 0.000 0.947 205 T CA 0.457 62.504 62.100 -0.088 0.000 0.916 205 T CB -0.147 68.675 68.868 -0.077 0.000 1.169 205 T HN 1.404 nan 8.240 nan 0.000 0.540 206 S N -0.129 115.528 115.700 -0.072 0.000 2.542 206 S HA 0.518 4.988 4.470 -0.000 0.000 0.293 206 S C 0.679 175.244 174.600 -0.059 0.000 1.089 206 S CA -0.740 57.425 58.200 -0.058 0.000 0.961 206 S CB 2.408 65.595 63.200 -0.021 0.000 1.062 206 S HN 0.122 nan 8.310 nan 0.000 0.483 207 E N 1.172 121.352 120.200 -0.033 0.000 2.114 207 E HA -0.273 4.077 4.350 -0.000 0.000 0.199 207 E C 1.724 178.382 176.600 0.097 0.000 1.008 207 E CA 1.813 58.222 56.400 0.014 0.000 0.810 207 E CB -0.143 29.676 29.700 0.197 0.000 0.739 207 E HN 0.877 nan 8.360 nan 0.000 0.456 208 E N 0.902 121.163 120.200 0.103 0.000 2.033 208 E HA -0.277 4.073 4.350 -0.000 0.000 0.199 208 E C 1.849 178.512 176.600 0.105 0.000 1.011 208 E CA 1.710 58.181 56.400 0.118 0.000 0.815 208 E CB -0.015 29.730 29.700 0.074 0.000 0.755 208 E HN 0.319 nan 8.360 nan 0.000 0.451 209 E N 0.311 120.540 120.200 0.049 0.000 2.150 209 E HA -0.132 4.218 4.350 -0.000 0.000 0.193 209 E C 2.308 178.917 176.600 0.015 0.000 0.985 209 E CA 0.708 57.133 56.400 0.041 0.000 0.814 209 E CB -0.079 29.629 29.700 0.014 0.000 0.752 209 E HN 0.339 nan 8.360 nan 0.000 0.466 210 L N -0.299 120.872 121.223 -0.087 0.000 2.362 210 L HA -0.104 4.236 4.340 -0.000 0.000 0.219 210 L C 1.298 177.990 176.870 -0.297 0.000 1.134 210 L CA 0.753 55.449 54.840 -0.240 0.000 0.807 210 L CB 0.037 41.833 42.059 -0.439 0.000 0.927 210 L HN 0.146 nan 8.230 nan 0.000 0.447 211 F N -2.048 117.985 119.950 0.139 0.000 2.752 211 F HA 0.153 4.680 4.527 -0.000 0.000 0.310 211 F C 1.310 177.222 175.800 0.187 0.000 1.097 211 F CA -0.370 57.724 58.000 0.157 0.000 1.238 211 F CB 0.207 39.285 39.000 0.131 0.000 1.061 211 F HN -0.272 nan 8.300 nan 0.000 0.591 212 S N 0.893 116.799 115.700 0.343 0.000 2.642 212 S HA 0.451 4.921 4.470 -0.000 0.000 0.309 212 S C 0.016 174.781 174.600 0.276 0.000 1.125 212 S CA 0.138 58.568 58.200 0.383 0.000 1.055 212 S CB 0.147 63.536 63.200 0.315 0.000 1.157 212 S HN 0.046 nan 8.310 nan 0.000 0.513 213 T N 2.843 117.539 114.554 0.237 0.000 3.172 213 T HA 0.324 4.674 4.350 -0.000 0.000 0.320 213 T C 0.347 175.054 174.700 0.011 0.000 1.085 213 T CA -0.602 61.556 62.100 0.098 0.000 1.052 213 T CB 1.402 70.343 68.868 0.121 0.000 1.107 213 T HN 0.340 nan 8.240 nan 0.000 0.458 214 N N 1.150 119.785 118.700 -0.108 0.000 2.607 214 N HA 0.169 4.909 4.740 -0.000 0.000 0.207 214 N C 0.166 175.620 175.510 -0.094 0.000 1.040 214 N CA 0.238 53.193 53.050 -0.158 0.000 0.947 214 N CB 0.219 38.497 38.487 -0.348 0.000 1.293 214 N HN 0.441 nan 8.380 nan 0.000 0.446 215 E N 1.822 121.962 120.200 -0.099 0.000 2.452 215 E HA 0.019 4.369 4.350 -0.000 0.000 0.261 215 E C -0.674 175.868 176.600 -0.097 0.000 0.987 215 E CA 0.569 56.922 56.400 -0.079 0.000 0.926 215 E CB 0.197 29.856 29.700 -0.069 0.000 0.934 215 E HN 0.166 nan 8.360 nan 0.000 0.452 216 E N 1.534 121.713 120.200 -0.034 0.000 2.134 216 E HA 0.186 4.536 4.350 -0.000 0.000 0.278 216 E C -0.524 176.094 176.600 0.030 0.000 0.959 216 E CA -0.463 55.962 56.400 0.042 0.000 0.783 216 E CB 1.526 31.280 29.700 0.090 0.000 1.095 216 E HN 0.331 nan 8.360 nan 0.000 0.399 217 S N 3.581 119.293 115.700 0.020 0.000 2.568 217 S HA 0.033 4.503 4.470 -0.000 0.000 0.282 217 S C -1.563 173.137 174.600 0.165 0.000 1.338 217 S CA -1.148 57.117 58.200 0.109 0.000 1.045 217 S CB 0.556 63.892 63.200 0.226 0.000 0.873 217 S HN 0.300 nan 8.310 nan 0.000 0.516 218 P HA -0.095 nan 4.420 nan 0.000 0.214 218 P C 1.396 178.799 177.300 0.171 0.000 1.163 218 P CA 1.881 65.052 63.100 0.119 0.000 0.883 218 P CB -0.126 31.634 31.700 0.101 0.000 0.788 219 A N -1.066 121.909 122.820 0.258 0.000 1.892 219 A HA -0.257 4.063 4.320 -0.000 0.000 0.218 219 A C 2.172 179.967 177.584 0.352 0.000 1.188 219 A CA 1.756 54.020 52.037 0.378 0.000 0.631 219 A CB -1.908 17.396 19.000 0.506 0.000 0.822 219 A HN 0.109 nan 8.150 nan 0.000 0.447 220 F N 0.628 120.656 119.950 0.131 0.000 2.134 220 F HA -0.143 4.384 4.527 -0.000 0.000 0.299 220 F C 2.392 178.130 175.800 -0.104 0.000 1.097 220 F CA 1.524 59.416 58.000 -0.179 0.000 1.264 220 F CB -0.632 38.363 39.000 -0.008 0.000 1.001 220 F HN 0.036 nan 8.300 nan 0.000 0.479 221 V N 0.307 120.174 119.914 -0.078 0.000 2.261 221 V HA -0.328 3.792 4.120 -0.000 0.000 0.246 221 V C 2.397 178.431 176.094 -0.100 0.000 1.047 221 V CA 2.244 64.450 62.300 -0.156 0.000 1.015 221 V CB -0.816 30.973 31.823 -0.056 0.000 0.642 221 V HN 0.400 nan 8.190 nan 0.000 0.446 222 E N -0.239 119.976 120.200 0.024 0.000 2.118 222 E HA -0.298 4.052 4.350 -0.000 0.000 0.195 222 E C 2.027 178.702 176.600 0.126 0.000 0.992 222 E CA 1.882 58.338 56.400 0.092 0.000 0.804 222 E CB -0.313 29.483 29.700 0.160 0.000 0.741 222 E HN 0.574 nan 8.360 nan 0.000 0.458 223 F N 0.303 120.210 119.950 -0.073 0.000 2.146 223 F HA -0.117 4.410 4.527 -0.000 0.000 0.298 223 F C 1.702 177.404 175.800 -0.163 0.000 1.096 223 F CA 0.827 58.743 58.000 -0.140 0.000 1.275 223 F CB -0.126 38.564 39.000 -0.516 0.000 1.008 223 F HN 0.092 nan 8.300 nan 0.000 0.480 224 L N 0.870 121.871 121.223 -0.371 0.000 2.056 224 L HA -0.176 4.164 4.340 -0.000 0.000 0.207 224 L C 2.443 179.092 176.870 -0.369 0.000 1.078 224 L CA 1.895 56.439 54.840 -0.494 0.000 0.749 224 L CB -1.496 40.250 42.059 -0.522 0.000 0.901 224 L HN 0.287 nan 8.230 nan 0.000 0.433 225 E N -1.224 118.846 120.200 -0.217 0.000 2.171 225 E HA -0.305 4.045 4.350 -0.000 0.000 0.197 225 E C 2.174 178.688 176.600 -0.142 0.000 0.997 225 E CA 1.312 57.632 56.400 -0.133 0.000 0.810 225 E CB -0.185 29.486 29.700 -0.047 0.000 0.738 225 E HN 0.420 nan 8.360 nan 0.000 0.467 226 F N 0.335 120.090 119.950 -0.325 0.000 2.234 226 F HA -0.009 4.518 4.527 -0.000 0.000 0.296 226 F C 1.713 177.216 175.800 -0.494 0.000 1.089 226 F CA 0.742 58.531 58.000 -0.351 0.000 1.343 226 F CB -0.110 38.690 39.000 -0.333 0.000 1.040 226 F HN -0.008 nan 8.300 nan 0.000 0.498 227 L N -0.195 120.465 121.223 -0.938 0.000 1.994 227 L HA 0.079 4.419 4.340 -0.000 0.000 0.208 227 L C 1.465 177.942 176.870 -0.655 0.000 1.071 227 L CA 1.475 55.694 54.840 -1.035 0.000 0.745 227 L CB -0.896 40.514 42.059 -1.081 0.000 0.892 227 L HN 0.435 nan 8.230 nan 0.000 0.431 228 G N -2.295 106.247 108.800 -0.431 0.000 2.650 228 G HA2 0.348 4.308 3.960 -0.000 0.000 0.310 228 G HA3 0.348 4.308 3.960 -0.000 0.000 0.310 228 G C -1.899 172.924 174.900 -0.128 0.000 1.270 228 G CA -0.419 44.561 45.100 -0.200 0.000 0.810 228 G HN -0.063 nan 8.290 nan 0.000 0.493 229 Q N 0.246 120.039 119.800 -0.012 0.000 2.222 229 Q HA 0.587 4.927 4.340 -0.000 0.000 0.252 229 Q C -0.371 175.653 176.000 0.040 0.000 0.926 229 Q CA -0.330 55.486 55.803 0.022 0.000 0.899 229 Q CB 1.137 29.928 28.738 0.089 0.000 1.250 229 Q HN 0.371 nan 8.270 nan 0.000 0.441 230 K N 1.345 121.747 120.400 0.003 0.000 2.298 230 K HA 0.412 4.732 4.320 -0.000 0.000 0.280 230 K C -0.782 175.828 176.600 0.017 0.000 1.032 230 K CA -0.431 55.849 56.287 -0.012 0.000 0.958 230 K CB 0.760 33.240 32.500 -0.032 0.000 0.978 230 K HN 0.509 nan 8.250 nan 0.000 0.472 231 V N -0.532 119.369 119.914 -0.022 0.000 2.876 231 V HA 0.459 4.579 4.120 -0.000 0.000 0.312 231 V C -0.616 175.420 176.094 -0.098 0.000 1.085 231 V CA -1.265 61.018 62.300 -0.028 0.000 0.945 231 V CB 1.752 33.546 31.823 -0.049 0.000 1.017 231 V HN 0.538 nan 8.190 nan 0.000 0.428 232 K N 3.001 123.384 120.400 -0.030 0.000 2.237 232 K HA 0.434 4.754 4.320 -0.000 0.000 0.270 232 K C 0.566 177.116 176.600 -0.082 0.000 1.015 232 K CA -0.288 55.974 56.287 -0.043 0.000 0.949 232 K CB 1.950 34.450 32.500 -0.001 0.000 0.976 232 K HN 0.727 nan 8.250 nan 0.000 0.472 233 L N 1.290 122.447 121.223 -0.111 0.000 2.307 233 L HA -0.108 4.232 4.340 -0.000 0.000 0.211 233 L C 2.368 179.224 176.870 -0.022 0.000 1.099 233 L CA 0.255 55.015 54.840 -0.133 0.000 0.816 233 L CB -0.267 41.695 42.059 -0.161 0.000 0.952 233 L HN 0.560 nan 8.230 nan 0.000 0.455 234 Q N 1.055 120.843 119.800 -0.020 0.000 2.028 234 Q HA -0.229 4.111 4.340 -0.000 0.000 0.213 234 Q C 0.352 176.347 176.000 -0.008 0.000 1.017 234 Q CA 1.741 57.533 55.803 -0.019 0.000 0.875 234 Q CB -0.167 28.559 28.738 -0.021 0.000 0.962 234 Q HN 0.405 nan 8.270 nan 0.000 0.413 235 D N -0.713 119.697 120.400 0.017 0.000 2.607 235 D HA 0.120 4.760 4.640 -0.000 0.000 0.318 235 D C -1.164 175.157 176.300 0.035 0.000 1.212 235 D CA -0.257 53.746 54.000 0.005 0.000 0.861 235 D CB -0.507 40.279 40.800 -0.023 0.000 1.064 235 D HN 0.041 nan 8.370 nan 0.000 0.500 236 F N 2.086 121.969 119.950 -0.112 0.000 2.404 236 F HA 0.194 4.721 4.527 -0.000 0.000 0.358 236 F C 1.205 176.920 175.800 -0.142 0.000 1.120 236 F CA -0.468 57.444 58.000 -0.146 0.000 1.144 236 F CB 0.992 39.878 39.000 -0.191 0.000 1.133 236 F HN -0.264 nan 8.300 nan 0.000 0.495 237 K N 4.315 124.353 120.400 -0.603 0.000 2.426 237 K HA 0.196 4.516 4.320 -0.000 0.000 0.193 237 K C 1.035 177.314 176.600 -0.536 0.000 1.028 237 K CA 0.353 56.380 56.287 -0.432 0.000 1.047 237 K CB -0.354 31.979 32.500 -0.278 0.000 0.821 237 K HN 0.747 nan 8.250 nan 0.000 0.513 238 G N 0.806 108.885 108.800 -1.201 0.000 2.588 238 G HA2 0.113 4.073 3.960 -0.000 0.000 0.278 238 G HA3 0.113 4.073 3.960 -0.000 0.000 0.278 238 G C -0.729 174.188 174.900 0.027 0.000 1.307 238 G CA -0.637 44.084 45.100 -0.631 0.000 1.016 238 G HN 0.136 nan 8.290 nan 0.000 0.503 239 F N 1.027 121.072 119.950 0.160 0.000 2.571 239 F HA 0.176 4.703 4.527 -0.000 0.000 0.384 239 F C 2.040 177.972 175.800 0.219 0.000 1.058 239 F CA -0.644 57.464 58.000 0.180 0.000 1.200 239 F CB 0.770 39.878 39.000 0.180 0.000 1.077 239 F HN 0.471 nan 8.300 nan 0.000 0.558 240 R N 4.018 124.231 120.500 -0.478 0.000 2.300 240 R HA 0.226 4.566 4.340 -0.000 0.000 0.199 240 R C 1.192 177.104 176.300 -0.647 0.000 0.920 240 R CA 0.578 56.421 56.100 -0.428 0.000 1.046 240 R CB -0.609 29.570 30.300 -0.203 0.000 0.984 240 R HN 0.897 nan 8.270 nan 0.000 0.493 241 G N 1.283 109.290 108.800 -1.320 0.000 2.390 241 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.299 241 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.299 241 G C 0.927 175.708 174.900 -0.197 0.000 1.002 241 G CA 0.726 45.355 45.100 -0.785 0.000 0.979 241 G HN 0.898 nan 8.290 nan 0.000 0.513 242 G N -2.123 106.543 108.800 -0.223 0.000 2.179 242 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.260 242 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.260 242 G C 0.589 175.414 174.900 -0.125 0.000 0.977 242 G CA 0.591 45.636 45.100 -0.090 0.000 0.641 242 G HN 1.280 nan 8.290 nan 0.000 0.533 243 L N 0.637 121.735 121.223 -0.209 0.000 2.453 243 L HA 0.389 4.729 4.340 -0.000 0.000 0.261 243 L C 0.636 177.431 176.870 -0.125 0.000 1.179 243 L CA -0.716 53.980 54.840 -0.239 0.000 0.813 243 L CB 0.396 42.295 42.059 -0.267 0.000 1.110 243 L HN 0.079 nan 8.230 nan 0.000 0.466 244 D N 0.917 121.269 120.400 -0.080 0.000 2.339 244 D HA 0.047 4.687 4.640 -0.000 0.000 0.256 244 D C 0.325 176.599 176.300 -0.042 0.000 1.214 244 D CA 0.166 54.154 54.000 -0.021 0.000 0.877 244 D CB 1.637 42.451 40.800 0.024 0.000 1.111 244 D HN 0.164 nan 8.370 nan 0.000 0.478 245 V N 3.409 123.302 119.914 -0.035 0.000 3.647 245 V HA -0.007 4.113 4.120 -0.000 0.000 0.279 245 V C 1.527 177.585 176.094 -0.061 0.000 1.314 245 V CA 1.613 63.891 62.300 -0.036 0.000 1.125 245 V CB 0.237 32.055 31.823 -0.008 0.000 0.907 245 V HN 0.823 nan 8.190 nan 0.000 0.434 246 T N -5.466 109.028 114.554 -0.100 0.000 3.186 246 T HA 0.206 4.556 4.350 -0.000 0.000 0.292 246 T C 0.649 175.058 174.700 -0.484 0.000 0.915 246 T CA 0.015 61.957 62.100 -0.265 0.000 0.902 246 T CB -0.083 68.594 68.868 -0.318 0.000 1.192 246 T HN 0.473 nan 8.240 nan 0.000 0.563 247 H N 0.388 119.452 119.070 -0.012 0.000 3.540 247 H HA 0.513 5.069 4.556 -0.000 0.000 0.259 247 H C 1.635 176.958 175.328 -0.009 0.000 1.197 247 H CA -0.020 56.023 56.048 -0.009 0.000 1.136 247 H CB 0.963 30.720 29.762 -0.008 0.000 1.605 247 H HN 0.389 nan 8.280 nan 0.000 0.657 248 G N 1.320 110.156 108.800 0.059 0.000 2.179 248 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.257 248 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.257 248 G C 1.035 175.959 174.900 0.040 0.000 1.010 248 G CA 0.494 45.614 45.100 0.033 0.000 0.736 248 G HN 0.354 nan 8.290 nan 0.000 0.513 249 Q N -0.305 119.528 119.800 0.055 0.000 2.403 249 Q HA 0.109 4.449 4.340 -0.000 0.000 0.203 249 Q C 1.750 177.776 176.000 0.043 0.000 0.932 249 Q CA 1.412 57.242 55.803 0.045 0.000 0.945 249 Q CB 0.465 29.229 28.738 0.044 0.000 1.045 249 Q HN 0.957 nan 8.270 nan 0.000 0.511 250 T N -3.238 111.334 114.554 0.030 0.000 3.584 250 T HA 0.549 4.899 4.350 -0.000 0.000 0.259 250 T C 0.371 175.066 174.700 -0.010 0.000 1.009 250 T CA 0.047 62.165 62.100 0.031 0.000 1.103 250 T CB 0.398 69.270 68.868 0.007 0.000 1.099 250 T HN 0.289 nan 8.240 nan 0.000 0.539 251 G N 1.257 110.063 108.800 0.009 0.000 2.707 251 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.686 251 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.686 251 G C 0.397 175.287 174.900 -0.016 0.000 1.315 251 G CA 0.136 45.238 45.100 0.004 0.000 0.832 251 G HN 1.205 nan 8.290 nan 0.000 0.573 252 T N -2.764 111.780 114.554 -0.015 0.000 3.040 252 T HA 0.536 4.886 4.350 -0.000 0.000 0.250 252 T C 0.559 175.231 174.700 -0.047 0.000 1.058 252 T CA 1.415 63.499 62.100 -0.025 0.000 0.988 252 T CB -0.129 68.733 68.868 -0.011 0.000 0.993 252 T HN 1.470 nan 8.240 nan 0.000 0.519 253 E N -0.764 119.401 120.200 -0.058 0.000 2.447 253 E HA 0.681 5.031 4.350 -0.000 0.000 0.279 253 E C -1.195 175.350 176.600 -0.092 0.000 1.053 253 E CA -1.180 55.170 56.400 -0.084 0.000 0.840 253 E CB 1.274 30.941 29.700 -0.056 0.000 1.409 253 E HN 0.022 nan 8.360 nan 0.000 0.461 254 S N -0.466 115.167 115.700 -0.112 0.000 2.661 254 S HA 0.510 4.980 4.470 -0.000 0.000 0.268 254 S C -1.833 172.741 174.600 -0.044 0.000 1.162 254 S CA -0.221 57.935 58.200 -0.074 0.000 0.817 254 S CB 1.607 64.730 63.200 -0.129 0.000 1.141 254 S HN 1.086 nan 8.310 nan 0.000 0.477 255 V N 2.320 122.253 119.914 0.032 0.000 2.547 255 V HA 0.955 5.075 4.120 -0.000 0.000 0.299 255 V C -1.287 174.980 176.094 0.288 0.000 1.040 255 V CA -0.135 62.213 62.300 0.081 0.000 0.913 255 V CB 1.236 33.025 31.823 -0.057 0.000 0.992 255 V HN 1.060 nan 8.190 nan 0.000 0.449 256 Y N 5.404 125.768 120.300 0.107 0.000 2.624 256 Y HA 0.773 5.323 4.550 -0.000 0.000 0.334 256 Y C -0.665 175.314 175.900 0.132 0.000 1.155 256 Y CA -0.408 57.767 58.100 0.124 0.000 1.046 256 Y CB 1.548 40.029 38.460 0.035 0.000 1.316 256 Y HN 1.347 nan 8.280 nan 0.000 0.457 257 C N 1.662 120.533 119.300 -0.715 0.000 3.307 257 C HA 0.612 5.072 4.460 -0.000 0.000 0.333 257 C C -1.818 172.848 174.990 -0.540 0.000 1.291 257 C CA -1.227 57.500 59.018 -0.484 0.000 1.273 257 C CB 1.121 28.766 27.740 -0.158 0.000 1.580 257 C HN 1.026 nan 8.230 nan 0.000 0.481 258 N N 1.052 119.616 118.700 -0.227 0.000 2.434 258 N HA 0.545 5.285 4.740 -0.000 0.000 0.272 258 N C -0.403 175.143 175.510 0.061 0.000 1.040 258 N CA -0.409 52.593 53.050 -0.080 0.000 0.956 258 N CB 1.019 39.502 38.487 -0.007 0.000 1.108 258 N HN 0.632 nan 8.380 nan 0.000 0.481 259 F N 2.366 122.246 119.950 -0.117 0.000 2.534 259 F HA 0.405 4.932 4.527 -0.000 0.000 0.188 259 F C 1.766 177.530 175.800 -0.061 0.000 1.180 259 F CA 0.094 58.038 58.000 -0.094 0.000 0.995 259 F CB -0.099 38.839 39.000 -0.103 0.000 1.362 259 F HN 0.276 nan 8.300 nan 0.000 0.632 260 R N 0.322 120.412 120.500 -0.684 0.000 2.082 260 R HA -0.078 4.262 4.340 -0.000 0.000 0.218 260 R C 1.039 177.200 176.300 -0.231 0.000 1.171 260 R CA 1.722 57.474 56.100 -0.579 0.000 0.914 260 R CB -1.009 28.971 30.300 -0.534 0.000 0.806 260 R HN 0.513 nan 8.270 nan 0.000 0.453 261 N N 0.242 118.861 118.700 -0.137 0.000 2.238 261 N HA 0.076 4.816 4.740 -0.000 0.000 0.235 261 N C -0.840 174.659 175.510 -0.019 0.000 1.209 261 N CA -0.074 52.936 53.050 -0.067 0.000 0.879 261 N CB 0.500 38.950 38.487 -0.063 0.000 1.136 261 N HN -0.083 nan 8.380 nan 0.000 0.517 262 K N 0.301 120.717 120.400 0.028 0.000 2.109 262 K HA 0.325 4.645 4.320 -0.000 0.000 0.243 262 K C -0.577 176.052 176.600 0.049 0.000 1.006 262 K CA -0.270 56.072 56.287 0.092 0.000 0.917 262 K CB 0.941 33.615 32.500 0.290 0.000 1.081 262 K HN 0.120 nan 8.250 nan 0.000 0.468 263 E N 1.274 121.475 120.200 0.002 0.000 2.176 263 E HA 0.349 4.699 4.350 -0.000 0.000 0.267 263 E C -0.830 175.735 176.600 -0.058 0.000 0.893 263 E CA -0.433 55.946 56.400 -0.035 0.000 0.761 263 E CB 1.550 31.302 29.700 0.087 0.000 1.133 263 E HN 0.314 nan 8.360 nan 0.000 0.409 264 I N 3.401 123.827 120.570 -0.241 0.000 2.418 264 I HA 0.273 4.443 4.170 -0.000 0.000 0.287 264 I C -0.616 175.280 176.117 -0.369 0.000 1.008 264 I CA -0.788 60.316 61.300 -0.327 0.000 1.104 264 I CB 1.379 39.125 38.000 -0.424 0.000 1.264 264 I HN 0.364 nan 8.210 nan 0.000 0.438 265 M N 7.477 126.946 119.600 -0.219 0.000 2.268 265 M HA 0.552 5.032 4.480 -0.000 0.000 0.344 265 M C -1.582 174.425 176.300 -0.490 0.000 1.106 265 M CA -0.021 55.205 55.300 -0.123 0.000 1.010 265 M CB 0.765 33.300 32.600 -0.108 0.000 1.649 265 M HN 0.245 nan 8.290 nan 0.000 0.443 266 F N 2.943 122.829 119.950 -0.105 0.000 2.399 266 F HA 0.400 4.927 4.527 -0.000 0.000 0.328 266 F C 0.020 175.754 175.800 -0.110 0.000 1.084 266 F CA 0.003 57.941 58.000 -0.102 0.000 1.053 266 F CB 1.124 40.120 39.000 -0.006 0.000 1.209 266 F HN 0.563 nan 8.300 nan 0.000 0.502 267 H N 1.137 120.382 119.070 0.292 0.000 2.683 267 H HA 0.412 4.968 4.556 -0.000 0.000 0.270 267 H C -0.961 174.514 175.328 0.246 0.000 1.201 267 H CA -0.743 55.411 56.048 0.176 0.000 1.277 267 H CB 0.791 30.648 29.762 0.159 0.000 1.400 267 H HN 0.204 nan 8.280 nan 0.000 0.504 268 V N 3.239 123.341 119.914 0.313 0.000 2.389 268 V HA -0.074 4.046 4.120 -0.000 0.000 0.264 268 V C 1.550 177.828 176.094 0.307 0.000 1.049 268 V CA 0.267 62.748 62.300 0.301 0.000 0.932 268 V CB 1.133 33.069 31.823 0.188 0.000 1.011 268 V HN 0.907 nan 8.190 nan 0.000 0.475 269 S N 4.623 120.550 115.700 0.379 0.000 2.381 269 S HA -0.295 4.175 4.470 -0.000 0.000 0.230 269 S C 1.981 176.763 174.600 0.302 0.000 1.052 269 S CA 2.484 60.908 58.200 0.373 0.000 1.068 269 S CB -0.702 62.776 63.200 0.463 0.000 0.918 269 S HN 1.012 nan 8.310 nan 0.000 0.448 270 T N -0.710 114.029 114.554 0.308 0.000 3.035 270 T HA 0.129 4.479 4.350 -0.000 0.000 0.268 270 T C 1.537 176.333 174.700 0.161 0.000 1.109 270 T CA 0.822 63.059 62.100 0.229 0.000 1.119 270 T CB -0.358 68.664 68.868 0.256 0.000 0.900 270 T HN 0.606 nan 8.240 nan 0.000 0.503 271 K N 0.465 120.957 120.400 0.153 0.000 2.356 271 K HA 0.284 4.604 4.320 -0.000 0.000 0.195 271 K C 0.437 177.088 176.600 0.085 0.000 1.037 271 K CA 0.068 56.409 56.287 0.090 0.000 1.014 271 K CB 0.037 32.570 32.500 0.056 0.000 0.815 271 K HN 0.382 nan 8.250 nan 0.000 0.507 272 L N 2.272 123.566 121.223 0.118 0.000 2.421 272 L HA 0.240 4.580 4.340 -0.000 0.000 0.263 272 L C -2.336 174.608 176.870 0.123 0.000 1.122 272 L CA -2.380 52.524 54.840 0.106 0.000 0.804 272 L CB -0.027 42.109 42.059 0.129 0.000 1.150 272 L HN -0.195 nan 8.230 nan 0.000 0.457 273 P HA -0.039 nan 4.420 nan 0.000 0.266 273 P C -1.365 176.027 177.300 0.154 0.000 1.195 273 P CA 0.103 63.272 63.100 0.115 0.000 0.768 273 P CB 0.205 31.948 31.700 0.071 0.000 0.838 274 Y N 2.326 122.650 120.300 0.041 0.000 2.376 274 Y HA 0.476 5.026 4.550 -0.000 0.000 0.325 274 Y C -0.134 175.784 175.900 0.030 0.000 1.199 274 Y CA 0.189 58.316 58.100 0.045 0.000 1.206 274 Y CB 1.108 39.598 38.460 0.049 0.000 1.229 274 Y HN 0.244 nan 8.280 nan 0.000 0.480 275 T N 5.528 119.779 114.554 -0.506 0.000 2.879 275 T HA 0.158 4.508 4.350 -0.000 0.000 0.290 275 T C -1.030 173.416 174.700 -0.423 0.000 0.993 275 T CA -0.878 61.033 62.100 -0.315 0.000 0.975 275 T CB 1.119 69.868 68.868 -0.199 0.000 0.981 275 T HN 0.604 nan 8.240 nan 0.000 0.439 276 E N 1.545 121.639 120.200 -0.176 0.000 2.366 276 E HA 0.338 4.688 4.350 -0.000 0.000 0.266 276 E C 1.185 177.729 176.600 -0.092 0.000 1.015 276 E CA 0.848 57.196 56.400 -0.086 0.000 0.906 276 E CB 0.191 29.898 29.700 0.012 0.000 0.979 276 E HN 1.052 nan 8.360 nan 0.000 0.443 277 G N 4.603 113.354 108.800 -0.082 0.000 2.179 277 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.260 277 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.260 277 G C 0.144 175.003 174.900 -0.068 0.000 0.977 277 G CA 0.452 45.519 45.100 -0.055 0.000 0.641 277 G HN 0.648 nan 8.290 nan 0.000 0.533 278 D N 0.170 120.502 120.400 -0.114 0.000 2.551 278 D HA 0.709 5.349 4.640 -0.000 0.000 0.294 278 D C 1.597 177.840 176.300 -0.095 0.000 1.201 278 D CA 0.685 54.626 54.000 -0.097 0.000 0.941 278 D CB 0.122 40.855 40.800 -0.112 0.000 0.995 278 D HN 0.425 nan 8.370 nan 0.000 0.502 279 A N 2.776 125.568 122.820 -0.048 0.000 1.971 279 A HA -0.280 4.040 4.320 -0.000 0.000 0.222 279 A C 1.890 179.495 177.584 0.034 0.000 1.182 279 A CA 1.981 54.016 52.037 -0.004 0.000 0.649 279 A CB -0.564 18.447 19.000 0.019 0.000 0.818 279 A HN 0.676 nan 8.150 nan 0.000 0.458 280 Q N -1.557 118.257 119.800 0.023 0.000 2.444 280 Q HA -0.001 4.339 4.340 -0.000 0.000 0.206 280 Q C -0.404 175.609 176.000 0.022 0.000 0.948 280 Q CA 0.478 56.315 55.803 0.057 0.000 0.946 280 Q CB -0.074 28.688 28.738 0.040 0.000 1.027 280 Q HN 0.516 nan 8.270 nan 0.000 0.513 281 Q N 0.627 120.409 119.800 -0.030 0.000 2.448 281 Q HA -0.188 4.152 4.340 -0.000 0.000 0.356 281 Q C 0.516 176.420 176.000 -0.160 0.000 1.430 281 Q CA 0.584 56.335 55.803 -0.087 0.000 1.011 281 Q CB -1.687 27.050 28.738 -0.003 0.000 1.203 281 Q HN 0.587 nan 8.270 nan 0.000 0.351 282 L N 0.109 121.249 121.223 -0.138 0.000 2.017 282 L HA -0.244 4.096 4.340 -0.000 0.000 0.208 282 L C 2.238 178.986 176.870 -0.203 0.000 1.073 282 L CA 1.494 56.235 54.840 -0.164 0.000 0.745 282 L CB -0.378 41.610 42.059 -0.119 0.000 0.894 282 L HN 0.335 nan 8.230 nan 0.000 0.432 283 Q N 0.145 119.852 119.800 -0.156 0.000 2.325 283 Q HA -0.206 4.134 4.340 -0.000 0.000 0.211 283 Q C 2.241 178.168 176.000 -0.120 0.000 0.988 283 Q CA 1.531 57.254 55.803 -0.133 0.000 0.887 283 Q CB -0.240 28.463 28.738 -0.058 0.000 0.915 283 Q HN 0.528 nan 8.270 nan 0.000 0.440 284 R N -0.714 119.686 120.500 -0.165 0.000 2.103 284 R HA 0.106 4.446 4.340 -0.000 0.000 0.212 284 R C 2.165 178.244 176.300 -0.368 0.000 1.107 284 R CA 0.069 56.068 56.100 -0.170 0.000 1.025 284 R CB 0.013 30.236 30.300 -0.129 0.000 0.929 284 R HN -0.055 nan 8.270 nan 0.000 0.456 285 K N 1.663 121.708 120.400 -0.591 0.000 2.152 285 K HA -0.173 4.147 4.320 -0.000 0.000 0.206 285 K C 1.973 178.395 176.600 -0.297 0.000 1.048 285 K CA 1.367 57.333 56.287 -0.535 0.000 0.933 285 K CB -0.016 32.222 32.500 -0.435 0.000 0.721 285 K HN 0.233 nan 8.250 nan 0.000 0.447 286 R N -0.604 119.683 120.500 -0.355 0.000 2.241 286 R HA -0.117 4.223 4.340 -0.000 0.000 0.224 286 R C 1.322 177.354 176.300 -0.445 0.000 1.101 286 R CA 1.118 56.985 56.100 -0.388 0.000 0.995 286 R CB -0.301 29.740 30.300 -0.431 0.000 0.870 286 R HN 0.285 nan 8.270 nan 0.000 0.463 287 H N 0.979 119.907 119.070 -0.237 0.000 2.315 287 H HA 0.187 4.743 4.556 -0.000 0.000 0.318 287 H C 2.278 177.510 175.328 -0.160 0.000 1.068 287 H CA 0.893 56.716 56.048 -0.375 0.000 1.465 287 H CB -0.268 29.091 29.762 -0.672 0.000 1.475 287 H HN 0.053 nan 8.280 nan 0.000 0.597 288 I N 1.126 121.752 120.570 0.093 0.000 2.530 288 I HA -0.158 4.012 4.170 -0.000 0.000 0.257 288 I C 2.379 178.649 176.117 0.255 0.000 1.179 288 I CA 1.287 62.749 61.300 0.270 0.000 1.440 288 I CB -0.274 37.955 38.000 0.382 0.000 1.087 288 I HN 0.255 nan 8.210 nan 0.000 0.440 289 G N 0.085 108.968 108.800 0.137 0.000 2.623 289 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.214 289 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.214 289 G C 1.232 176.248 174.900 0.194 0.000 1.138 289 G CA 0.080 45.293 45.100 0.188 0.000 0.794 289 G HN 0.315 nan 8.290 nan 0.000 0.535 290 N N 1.095 119.819 118.700 0.040 0.000 2.270 290 N HA 0.063 4.803 4.740 -0.000 0.000 0.198 290 N C -0.580 174.895 175.510 -0.058 0.000 1.117 290 N CA 0.132 53.056 53.050 -0.212 0.000 0.845 290 N CB 0.626 38.884 38.487 -0.382 0.000 0.980 290 N HN 0.213 nan 8.380 nan 0.000 0.486 291 D N 0.041 120.539 120.400 0.164 0.000 2.387 291 D HA 0.270 4.910 4.640 -0.000 0.000 0.251 291 D C 1.565 178.017 176.300 0.254 0.000 1.141 291 D CA -0.432 53.695 54.000 0.211 0.000 0.987 291 D CB 1.678 42.651 40.800 0.288 0.000 1.116 291 D HN -0.106 nan 8.370 nan 0.000 0.491 292 I N -0.275 120.409 120.570 0.191 0.000 2.927 292 I HA 0.007 4.177 4.170 -0.000 0.000 0.268 292 I C 0.332 176.487 176.117 0.064 0.000 1.153 292 I CA 0.480 61.860 61.300 0.133 0.000 1.459 292 I CB 0.534 38.472 38.000 -0.104 0.000 1.149 292 I HN -0.019 nan 8.210 nan 0.000 0.443 293 V N 1.003 120.983 119.914 0.110 0.000 2.735 293 V HA 0.805 4.925 4.120 -0.000 0.000 0.310 293 V C -0.506 175.623 176.094 0.058 0.000 1.061 293 V CA -0.664 61.620 62.300 -0.028 0.000 0.913 293 V CB 1.771 33.511 31.823 -0.137 0.000 1.005 293 V HN 0.184 nan 8.190 nan 0.000 0.428 294 A N 3.494 126.280 122.820 -0.057 0.000 2.515 294 A HA 0.906 5.226 4.320 -0.000 0.000 0.296 294 A C -1.206 176.471 177.584 0.154 0.000 1.094 294 A CA -0.597 51.530 52.037 0.150 0.000 0.718 294 A CB 2.002 21.169 19.000 0.278 0.000 1.307 294 A HN 0.600 nan 8.150 nan 0.000 0.408 295 V N 0.907 120.949 119.914 0.214 0.000 2.481 295 V HA 0.445 4.565 4.120 -0.000 0.000 0.286 295 V C -0.348 175.843 176.094 0.161 0.000 1.042 295 V CA -0.353 62.060 62.300 0.187 0.000 0.928 295 V CB 1.532 33.506 31.823 0.251 0.000 0.986 295 V HN 0.610 nan 8.190 nan 0.000 0.462 296 V N 5.664 125.582 119.914 0.006 0.000 2.334 296 V HA 0.374 4.494 4.120 -0.000 0.000 0.281 296 V C -0.490 175.518 176.094 -0.143 0.000 1.016 296 V CA -0.465 61.733 62.300 -0.170 0.000 0.832 296 V CB 1.196 32.650 31.823 -0.614 0.000 0.999 296 V HN 0.683 nan 8.190 nan 0.000 0.439 297 F N 4.492 124.292 119.950 -0.249 0.000 2.404 297 F HA 0.612 5.139 4.527 -0.000 0.000 0.339 297 F C 0.244 175.748 175.800 -0.494 0.000 1.105 297 F CA 0.036 57.825 58.000 -0.352 0.000 1.087 297 F CB 1.305 40.172 39.000 -0.222 0.000 1.143 297 F HN 0.459 nan 8.300 nan 0.000 0.491 298 Q N 4.025 123.122 119.800 -1.172 0.000 2.394 298 Q HA 0.209 4.549 4.340 -0.000 0.000 0.273 298 Q C -0.308 175.114 176.000 -0.963 0.000 1.089 298 Q CA -0.732 54.513 55.803 -0.929 0.000 0.812 298 Q CB 2.206 30.589 28.738 -0.593 0.000 1.353 298 Q HN 0.657 nan 8.270 nan 0.000 0.438 299 D N 0.615 120.697 120.400 -0.529 0.000 2.338 299 D HA 0.054 4.694 4.640 -0.000 0.000 0.208 299 D C -0.493 175.694 176.300 -0.188 0.000 0.997 299 D CA 0.915 54.793 54.000 -0.203 0.000 0.880 299 D CB 0.859 41.696 40.800 0.061 0.000 0.980 299 D HN 0.447 nan 8.370 nan 0.000 0.509 300 E N 0.352 120.422 120.200 -0.217 0.000 2.317 300 E HA 0.179 4.529 4.350 -0.000 0.000 0.270 300 E C -0.781 175.712 176.600 -0.178 0.000 0.885 300 E CA -0.811 55.494 56.400 -0.158 0.000 0.760 300 E CB 1.824 31.463 29.700 -0.103 0.000 1.227 300 E HN -0.155 nan 8.360 nan 0.000 0.434 301 N N 1.390 120.007 118.700 -0.138 0.000 2.440 301 N HA 0.048 4.788 4.740 -0.000 0.000 0.265 301 N C -1.462 173.989 175.510 -0.099 0.000 1.239 301 N CA 0.722 53.700 53.050 -0.121 0.000 0.909 301 N CB 0.491 38.923 38.487 -0.092 0.000 1.066 301 N HN 0.337 nan 8.380 nan 0.000 0.474 302 T N 4.060 118.555 114.554 -0.098 0.000 2.923 302 T HA 0.461 4.811 4.350 -0.000 0.000 0.311 302 T C -2.737 171.940 174.700 -0.038 0.000 1.183 302 T CA -0.940 61.117 62.100 -0.071 0.000 1.020 302 T CB 1.792 70.609 68.868 -0.086 0.000 1.165 302 T HN 0.351 nan 8.240 nan 0.000 0.482 303 P HA 0.556 nan 4.420 nan 0.000 0.271 303 P C -1.310 176.018 177.300 0.047 0.000 1.218 303 P CA -0.334 62.766 63.100 -0.001 0.000 0.780 303 P CB 0.301 31.984 31.700 -0.028 0.000 0.901 304 F N 2.707 122.588 119.950 -0.115 0.000 2.749 304 F HA 0.408 4.935 4.527 -0.000 0.000 0.339 304 F C -1.379 174.331 175.800 -0.150 0.000 1.211 304 F CA -0.739 57.166 58.000 -0.159 0.000 1.099 304 F CB 0.841 39.720 39.000 -0.202 0.000 1.359 304 F HN 0.208 nan 8.300 nan 0.000 0.549 305 V N 3.779 123.390 119.914 -0.505 0.000 3.046 305 V HA 0.707 4.827 4.120 -0.000 0.000 0.316 305 V C -2.537 173.230 176.094 -0.546 0.000 1.104 305 V CA -2.173 59.955 62.300 -0.286 0.000 1.006 305 V CB 1.852 33.569 31.823 -0.178 0.000 1.058 305 V HN 0.496 nan 8.190 nan 0.000 0.440 306 P HA -0.007 nan 4.420 nan 0.000 0.221 306 P C 0.606 177.824 177.300 -0.135 0.000 1.150 306 P CA 1.105 64.166 63.100 -0.065 0.000 0.800 306 P CB 0.055 31.884 31.700 0.214 0.000 0.787 307 D N -1.363 118.948 120.400 -0.147 0.000 2.411 307 D HA -0.103 4.537 4.640 -0.000 0.000 0.226 307 D C 1.620 177.813 176.300 -0.178 0.000 0.988 307 D CA 0.856 54.782 54.000 -0.124 0.000 0.938 307 D CB -0.505 40.238 40.800 -0.095 0.000 0.883 307 D HN 0.265 nan 8.370 nan 0.000 0.525 308 M N -0.481 118.921 119.600 -0.331 0.000 2.419 308 M HA 0.067 4.547 4.480 -0.000 0.000 0.264 308 M C 0.573 176.763 176.300 -0.184 0.000 1.082 308 M CA 0.763 55.860 55.300 -0.338 0.000 1.119 308 M CB 0.487 32.710 32.600 -0.628 0.000 1.398 308 M HN -0.100 nan 8.290 nan 0.000 0.453 309 I N 0.381 120.894 120.570 -0.094 0.000 2.436 309 I HA 0.342 4.512 4.170 -0.000 0.000 0.289 309 I C -0.186 176.001 176.117 0.118 0.000 1.010 309 I CA -0.843 60.505 61.300 0.080 0.000 1.098 309 I CB 1.927 40.060 38.000 0.222 0.000 1.266 309 I HN -0.088 nan 8.210 nan 0.000 0.434 310 A N 4.820 127.713 122.820 0.122 0.000 2.437 310 A HA 0.541 4.861 4.320 -0.000 0.000 0.303 310 A C 0.015 177.682 177.584 0.139 0.000 1.324 310 A CA 0.033 52.129 52.037 0.099 0.000 0.983 310 A CB 0.143 19.187 19.000 0.074 0.000 1.142 310 A HN 0.641 nan 8.150 nan 0.000 0.541 311 S N 1.992 117.774 115.700 0.137 0.000 2.540 311 S HA 0.376 4.846 4.470 -0.000 0.000 0.275 311 S C 0.307 174.984 174.600 0.129 0.000 1.123 311 S CA -0.789 57.523 58.200 0.188 0.000 0.907 311 S CB 1.043 64.405 63.200 0.269 0.000 1.081 311 S HN 0.580 nan 8.310 nan 0.000 0.476 312 N N 1.989 120.778 118.700 0.149 0.000 2.446 312 N HA 0.150 4.890 4.740 -0.000 0.000 0.179 312 N C 0.420 175.733 175.510 -0.328 0.000 1.054 312 N CA 0.932 53.893 53.050 -0.149 0.000 0.905 312 N CB -0.190 38.101 38.487 -0.326 0.000 0.973 312 N HN 0.619 nan 8.380 nan 0.000 0.448 313 F N 0.327 120.399 119.950 0.204 0.000 2.557 313 F HA 0.319 4.846 4.527 -0.000 0.000 0.278 313 F C 0.785 176.853 175.800 0.446 0.000 1.051 313 F CA -0.465 57.732 58.000 0.329 0.000 1.357 313 F CB -0.420 38.728 39.000 0.245 0.000 1.104 313 F HN -0.225 nan 8.300 nan 0.000 0.654 314 L N 1.661 123.146 121.223 0.436 0.000 2.667 314 L HA -0.130 4.210 4.340 -0.000 0.000 0.278 314 L C 0.634 177.605 176.870 0.168 0.000 1.217 314 L CA 0.667 55.655 54.840 0.247 0.000 0.935 314 L CB 0.031 42.222 42.059 0.220 0.000 1.193 314 L HN 0.303 nan 8.230 nan 0.000 0.493 315 H N 1.390 120.447 119.070 -0.022 0.000 3.067 315 H HA 0.455 5.011 4.556 -0.000 0.000 0.241 315 H C 0.043 175.357 175.328 -0.024 0.000 0.961 315 H CA 0.466 56.528 56.048 0.022 0.000 1.123 315 H CB 0.863 30.678 29.762 0.088 0.000 1.448 315 H HN 0.633 nan 8.280 nan 0.000 0.457 316 A N -0.018 122.758 122.820 -0.075 0.000 2.435 316 A HA 0.649 4.969 4.320 -0.000 0.000 0.304 316 A C -1.793 175.644 177.584 -0.245 0.000 1.064 316 A CA -0.461 51.548 52.037 -0.046 0.000 0.727 316 A CB 1.163 20.100 19.000 -0.105 0.000 1.284 316 A HN 0.174 nan 8.150 nan 0.000 0.415 317 Y N 0.108 120.505 120.300 0.162 0.000 2.462 317 Y HA 0.550 5.100 4.550 -0.000 0.000 0.346 317 Y C -0.236 175.722 175.900 0.098 0.000 0.976 317 Y CA -0.730 57.435 58.100 0.108 0.000 1.044 317 Y CB 2.592 41.123 38.460 0.118 0.000 1.230 317 Y HN 0.406 nan 8.280 nan 0.000 0.455 318 V N 4.322 124.363 119.914 0.210 0.000 2.350 318 V HA 0.389 4.509 4.120 -0.000 0.000 0.285 318 V C -0.660 175.493 176.094 0.099 0.000 1.014 318 V CA -0.899 61.505 62.300 0.173 0.000 0.831 318 V CB 1.279 33.200 31.823 0.163 0.000 1.000 318 V HN 0.533 nan 8.190 nan 0.000 0.433 319 V N 5.854 125.800 119.914 0.052 0.000 2.465 319 V HA 0.499 4.619 4.120 -0.000 0.000 0.279 319 V C -0.074 176.008 176.094 -0.019 0.000 1.045 319 V CA -0.446 61.814 62.300 -0.067 0.000 0.938 319 V CB 1.712 33.473 31.823 -0.102 0.000 0.986 319 V HN 0.582 nan 8.190 nan 0.000 0.467 320 V N 5.025 124.875 119.914 -0.107 0.000 2.482 320 V HA 0.427 4.547 4.120 -0.000 0.000 0.295 320 V C -0.297 175.584 176.094 -0.354 0.000 1.026 320 V CA -0.493 61.758 62.300 -0.083 0.000 0.856 320 V CB 1.590 33.414 31.823 0.001 0.000 1.001 320 V HN 0.917 nan 8.190 nan 0.000 0.424 321 Q N 3.434 123.101 119.800 -0.223 0.000 2.316 321 Q HA 0.706 5.046 4.340 -0.000 0.000 0.264 321 Q C -0.522 175.380 176.000 -0.164 0.000 0.987 321 Q CA -0.697 54.900 55.803 -0.343 0.000 0.852 321 Q CB 2.133 30.721 28.738 -0.250 0.000 1.287 321 Q HN 0.858 nan 8.270 nan 0.000 0.448 322 A N 4.158 126.834 122.820 -0.239 0.000 2.774 322 A HA 0.213 4.533 4.320 -0.000 0.000 0.326 322 A C -0.292 177.215 177.584 -0.127 0.000 1.478 322 A CA -0.416 51.566 52.037 -0.093 0.000 1.099 322 A CB 0.092 19.181 19.000 0.148 0.000 1.148 322 A HN 0.695 nan 8.150 nan 0.000 0.519 323 E N 2.120 122.232 120.200 -0.146 0.000 2.159 323 E HA 0.362 4.712 4.350 -0.000 0.000 0.272 323 E C 1.390 177.916 176.600 -0.123 0.000 1.138 323 E CA 0.708 57.037 56.400 -0.118 0.000 0.915 323 E CB 0.591 30.226 29.700 -0.109 0.000 1.028 323 E HN 0.539 nan 8.360 nan 0.000 0.423 324 G N 3.780 112.531 108.800 -0.082 0.000 2.414 324 G HA2 0.048 4.008 3.960 -0.000 0.000 0.215 324 G HA3 0.048 4.008 3.960 -0.000 0.000 0.215 324 G C 0.898 175.761 174.900 -0.062 0.000 1.188 324 G CA 0.305 45.367 45.100 -0.064 0.000 0.783 324 G HN 0.961 nan 8.290 nan 0.000 0.537 331 L N 0.060 121.118 121.223 -0.275 0.000 2.307 331 L HA 0.470 4.810 4.340 -0.000 0.000 0.282 331 L C -0.369 176.305 176.870 -0.327 0.000 1.051 331 L CA -0.894 53.790 54.840 -0.260 0.000 0.804 331 L CB 0.692 42.651 42.059 -0.166 0.000 1.197 331 L HN 0.016 nan 8.230 nan 0.000 0.431 332 Y N 2.039 122.271 120.300 -0.112 0.000 2.341 332 Y HA 0.295 4.845 4.550 -0.000 0.000 0.340 332 Y C 0.119 175.938 175.900 -0.136 0.000 0.997 332 Y CA -0.613 57.430 58.100 -0.095 0.000 1.149 332 Y CB 0.917 39.334 38.460 -0.072 0.000 1.171 332 Y HN 0.382 nan 8.280 nan 0.000 0.494 333 K N 3.163 123.580 120.400 0.029 0.000 2.227 333 K HA 0.576 4.896 4.320 -0.000 0.000 0.280 333 K C -1.088 175.529 176.600 0.027 0.000 1.041 333 K CA -0.576 55.698 56.287 -0.021 0.000 0.905 333 K CB 1.340 33.803 32.500 -0.062 0.000 1.068 333 K HN 0.324 nan 8.250 nan 0.000 0.470 334 V N 2.347 122.293 119.914 0.054 0.000 2.604 334 V HA 0.414 4.534 4.120 -0.000 0.000 0.305 334 V C -0.456 175.707 176.094 0.114 0.000 1.043 334 V CA -0.611 61.770 62.300 0.134 0.000 0.888 334 V CB 1.762 33.753 31.823 0.279 0.000 0.995 334 V HN 0.993 nan 8.190 nan 0.000 0.429 335 S N 3.133 118.904 115.700 0.118 0.000 2.651 335 S HA 0.883 5.353 4.470 -0.000 0.000 0.279 335 S C -1.261 173.422 174.600 0.139 0.000 1.148 335 S CA -0.848 57.416 58.200 0.106 0.000 0.837 335 S CB 2.163 65.400 63.200 0.061 0.000 1.138 335 S HN 0.422 nan 8.310 nan 0.000 0.478 336 V N 1.558 121.553 119.914 0.136 0.000 2.638 336 V HA 0.755 4.875 4.120 -0.000 0.000 0.306 336 V C -0.732 175.478 176.094 0.193 0.000 1.052 336 V CA -0.342 62.065 62.300 0.178 0.000 0.885 336 V CB 1.977 33.865 31.823 0.109 0.000 0.999 336 V HN 1.164 nan 8.190 nan 0.000 0.424 337 T N 2.242 116.961 114.554 0.275 0.000 2.893 337 T HA 0.935 5.285 4.350 -0.000 0.000 0.293 337 T C -0.507 174.418 174.700 0.374 0.000 1.027 337 T CA -0.641 61.633 62.100 0.289 0.000 0.988 337 T CB 2.116 71.161 68.868 0.295 0.000 1.043 337 T HN 1.165 nan 8.240 nan 0.000 0.461 338 A N 2.189 125.195 122.820 0.309 0.000 2.594 338 A HA 0.690 5.010 4.320 -0.000 0.000 0.296 338 A C -0.514 177.202 177.584 0.221 0.000 1.061 338 A CA -1.248 50.966 52.037 0.296 0.000 0.689 338 A CB 1.154 20.350 19.000 0.327 0.000 1.280 338 A HN 0.815 nan 8.150 nan 0.000 0.406 339 R N 1.046 121.650 120.500 0.173 0.000 2.758 339 R HA 0.063 4.403 4.340 -0.000 0.000 0.263 339 R C -0.204 176.181 176.300 0.141 0.000 1.010 339 R CA 0.360 56.530 56.100 0.117 0.000 1.114 339 R CB 0.260 30.581 30.300 0.035 0.000 0.985 339 R HN 0.728 nan 8.270 nan 0.000 0.439 340 D N 1.269 121.734 120.400 0.108 0.000 2.158 340 D HA -0.211 4.429 4.640 -0.000 0.000 0.197 340 D C 1.124 177.499 176.300 0.125 0.000 0.995 340 D CA 1.378 55.442 54.000 0.107 0.000 0.846 340 D CB -0.283 40.563 40.800 0.078 0.000 0.941 340 D HN 0.561 nan 8.370 nan 0.000 0.456 341 D N 0.106 120.584 120.400 0.130 0.000 2.157 341 D HA -0.145 4.495 4.640 -0.000 0.000 0.191 341 D C 0.629 177.037 176.300 0.181 0.000 1.004 341 D CA 0.842 54.933 54.000 0.152 0.000 0.854 341 D CB -0.020 40.893 40.800 0.189 0.000 0.936 341 D HN 0.205 nan 8.370 nan 0.000 0.446 342 V N 0.712 120.755 119.914 0.215 0.000 2.455 342 V HA 0.354 4.474 4.120 -0.000 0.000 0.273 342 V C -2.184 174.052 176.094 0.236 0.000 1.045 342 V CA -1.423 61.013 62.300 0.225 0.000 0.976 342 V CB 1.092 33.060 31.823 0.241 0.000 0.993 342 V HN -0.025 nan 8.190 nan 0.000 0.475 343 P HA 0.180 nan 4.420 nan 0.000 0.275 343 P C -0.463 177.026 177.300 0.315 0.000 1.270 343 P CA -0.428 62.821 63.100 0.249 0.000 0.791 343 P CB 0.429 32.261 31.700 0.221 0.000 1.089 344 F N 1.313 121.356 119.950 0.155 0.000 2.484 344 F HA 0.356 4.883 4.527 -0.000 0.000 0.360 344 F C -0.255 175.653 175.800 0.180 0.000 1.101 344 F CA -0.059 57.998 58.000 0.095 0.000 1.251 344 F CB -0.105 38.907 39.000 0.021 0.000 1.132 344 F HN 0.240 nan 8.300 nan 0.000 0.570 345 F N 2.905 122.272 119.950 -0.972 0.000 2.650 345 F HA 0.899 5.426 4.527 -0.000 0.000 0.320 345 F C 0.072 175.429 175.800 -0.737 0.000 1.091 345 F CA -0.834 56.805 58.000 -0.601 0.000 0.962 345 F CB 0.705 39.548 39.000 -0.261 0.000 1.363 345 F HN 0.977 nan 8.300 nan 0.000 0.482 346 G N 0.618 109.425 108.800 0.012 0.000 2.796 346 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.226 346 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.226 346 G C -3.230 171.655 174.900 -0.025 0.000 1.381 346 G CA -0.831 44.283 45.100 0.024 0.000 0.867 346 G HN 0.687 nan 8.290 nan 0.000 0.552 347 P HA 0.288 nan 4.420 nan 0.000 0.268 347 P C -2.094 175.341 177.300 0.225 0.000 1.204 347 P CA -0.820 62.320 63.100 0.067 0.000 0.768 347 P CB 0.351 32.010 31.700 -0.067 0.000 0.842 348 P HA 0.033 nan 4.420 nan 0.000 0.268 348 P C -0.077 177.489 177.300 0.442 0.000 1.204 348 P CA 0.293 63.636 63.100 0.404 0.000 0.768 348 P CB 0.525 32.400 31.700 0.292 0.000 0.842 349 L N 5.594 127.044 121.223 0.378 0.000 2.490 349 L HA 0.134 4.474 4.340 -0.000 0.000 0.274 349 L C -1.232 175.709 176.870 0.118 0.000 1.201 349 L CA -1.464 53.553 54.840 0.295 0.000 0.869 349 L CB -0.193 41.991 42.059 0.210 0.000 1.123 349 L HN 0.313 nan 8.230 nan 0.000 0.484 350 P HA 0.045 nan 4.420 nan 0.000 0.270 350 P C -0.566 176.662 177.300 -0.120 0.000 1.223 350 P CA -0.335 62.687 63.100 -0.131 0.000 0.785 350 P CB 0.728 32.202 31.700 -0.376 0.000 0.923 351 D N 1.207 121.549 120.400 -0.097 0.000 2.123 351 D HA -0.074 4.566 4.640 -0.000 0.000 0.200 351 D C -0.869 175.379 176.300 -0.087 0.000 0.976 351 D CA 1.340 55.298 54.000 -0.069 0.000 0.831 351 D CB -1.861 38.911 40.800 -0.047 0.000 0.974 351 D HN 0.473 nan 8.370 nan 0.000 0.469 352 P HA 0.376 nan 4.420 nan 0.000 0.257 352 P C -0.199 176.992 177.300 -0.181 0.000 1.281 352 P CA 0.251 63.272 63.100 -0.131 0.000 0.826 352 P CB 0.408 32.032 31.700 -0.127 0.000 1.237 353 A N -1.013 121.670 122.820 -0.228 0.000 2.715 353 A HA -0.132 4.188 4.320 -0.000 0.000 0.301 353 A C 0.290 177.694 177.584 -0.300 0.000 1.515 353 A CA 0.916 52.800 52.037 -0.255 0.000 0.816 353 A CB -2.205 16.727 19.000 -0.113 0.000 1.004 353 A HN 0.228 nan 8.150 nan 0.000 0.483 354 V N -1.069 118.572 119.914 -0.454 0.000 2.789 354 V HA 0.833 4.953 4.120 -0.000 0.000 0.311 354 V C -0.371 175.358 176.094 -0.608 0.000 1.073 354 V CA -0.646 61.428 62.300 -0.377 0.000 0.921 354 V CB 2.130 33.808 31.823 -0.241 0.000 1.009 354 V HN 0.452 nan 8.190 nan 0.000 0.426 355 F N 2.323 122.038 119.950 -0.391 0.000 2.611 355 F HA 0.705 5.232 4.527 -0.000 0.000 0.324 355 F C 0.370 175.980 175.800 -0.317 0.000 1.061 355 F CA -0.792 56.927 58.000 -0.468 0.000 0.954 355 F CB 1.999 40.389 39.000 -1.017 0.000 1.301 355 F HN 0.202 nan 8.300 nan 0.000 0.482 356 R N 0.732 121.260 120.500 0.047 0.000 2.732 356 R HA 0.309 4.649 4.340 -0.000 0.000 0.278 356 R C -0.598 175.795 176.300 0.155 0.000 0.976 356 R CA -1.192 54.938 56.100 0.049 0.000 0.963 356 R CB 1.702 32.021 30.300 0.031 0.000 1.150 356 R HN 0.445 nan 8.270 nan 0.000 0.478 357 K N 1.623 122.124 120.400 0.168 0.000 2.436 357 K HA 0.165 4.485 4.320 -0.000 0.000 0.282 357 K C -0.415 176.297 176.600 0.187 0.000 1.044 357 K CA 0.652 57.044 56.287 0.176 0.000 1.028 357 K CB 0.346 32.961 32.500 0.191 0.000 0.919 357 K HN 0.858 nan 8.250 nan 0.000 0.474 358 G N 4.300 113.267 108.800 0.277 0.000 2.315 358 G HA2 0.071 4.031 3.960 -0.000 0.000 0.294 358 G HA3 0.071 4.031 3.960 -0.000 0.000 0.294 358 G C -2.608 172.523 174.900 0.384 0.000 1.300 358 G CA -0.815 44.466 45.100 0.301 0.000 0.843 358 G HN 0.317 nan 8.290 nan 0.000 0.527 359 P HA -0.068 nan 4.420 nan 0.000 0.215 359 P C 1.313 178.761 177.300 0.246 0.000 1.157 359 P CA 1.661 64.891 63.100 0.216 0.000 0.868 359 P CB 0.199 31.991 31.700 0.154 0.000 0.788 360 E N -0.768 119.588 120.200 0.260 0.000 2.086 360 E HA -0.214 4.136 4.350 -0.000 0.000 0.205 360 E C 1.861 178.668 176.600 0.346 0.000 1.027 360 E CA 1.280 57.856 56.400 0.293 0.000 0.830 360 E CB -1.129 28.755 29.700 0.306 0.000 0.751 360 E HN 0.173 nan 8.360 nan 0.000 0.456 361 F N 1.357 121.396 119.950 0.148 0.000 2.146 361 F HA -0.116 4.411 4.527 -0.000 0.000 0.298 361 F C 2.265 178.224 175.800 0.265 0.000 1.096 361 F CA 1.485 59.492 58.000 0.011 0.000 1.275 361 F CB -0.568 38.406 39.000 -0.044 0.000 1.008 361 F HN 0.027 nan 8.300 nan 0.000 0.480 362 Q N -0.035 119.951 119.800 0.312 0.000 2.045 362 Q HA -0.311 4.029 4.340 -0.000 0.000 0.206 362 Q C 2.212 178.117 176.000 -0.157 0.000 0.991 362 Q CA 2.351 58.038 55.803 -0.193 0.000 0.851 362 Q CB -0.260 28.341 28.738 -0.228 0.000 0.911 362 Q HN 0.488 nan 8.270 nan 0.000 0.418 363 E N -0.106 120.128 120.200 0.055 0.000 2.031 363 E HA -0.204 4.146 4.350 -0.000 0.000 0.193 363 E C 1.644 178.290 176.600 0.078 0.000 0.994 363 E CA 1.482 57.959 56.400 0.127 0.000 0.800 363 E CB -0.572 29.251 29.700 0.206 0.000 0.752 363 E HN 0.374 nan 8.360 nan 0.000 0.447 364 F N 0.451 120.403 119.950 0.002 0.000 2.025 364 F HA -0.225 4.302 4.527 -0.000 0.000 0.297 364 F C 2.084 177.829 175.800 -0.092 0.000 1.132 364 F CA 1.932 59.925 58.000 -0.011 0.000 1.191 364 F CB -0.788 38.162 39.000 -0.082 0.000 0.963 364 F HN 0.237 nan 8.300 nan 0.000 0.481 365 L N 0.461 121.694 121.223 0.017 0.000 1.990 365 L HA -0.234 4.106 4.340 -0.000 0.000 0.213 365 L C 2.235 178.909 176.870 -0.328 0.000 1.072 365 L CA 1.930 56.683 54.840 -0.145 0.000 0.755 365 L CB -0.972 40.870 42.059 -0.362 0.000 0.889 365 L HN 0.313 nan 8.230 nan 0.000 0.432 366 L N -1.053 119.895 121.223 -0.459 0.000 2.017 366 L HA -0.225 4.115 4.340 -0.000 0.000 0.208 366 L C 2.636 179.175 176.870 -0.551 0.000 1.073 366 L CA 1.956 56.404 54.840 -0.654 0.000 0.745 366 L CB -1.279 40.043 42.059 -1.229 0.000 0.894 366 L HN 0.554 nan 8.230 nan 0.000 0.432 367 T N -2.083 112.254 114.554 -0.362 0.000 2.720 367 T HA -0.266 4.084 4.350 -0.000 0.000 0.268 367 T C 1.893 176.458 174.700 -0.224 0.000 1.037 367 T CA 1.551 63.568 62.100 -0.138 0.000 1.144 367 T CB -0.203 68.672 68.868 0.011 0.000 0.864 367 T HN 0.028 nan 8.240 nan 0.000 0.444 368 K N 1.112 121.308 120.400 -0.340 0.000 2.063 368 K HA 0.092 4.412 4.320 -0.000 0.000 0.208 368 K C 2.239 178.698 176.600 -0.234 0.000 1.048 368 K CA 1.268 57.400 56.287 -0.258 0.000 0.928 368 K CB -0.822 31.452 32.500 -0.376 0.000 0.713 368 K HN 0.508 nan 8.250 nan 0.000 0.442 369 L N 0.022 121.005 121.223 -0.400 0.000 2.017 369 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 369 L C 2.336 178.844 176.870 -0.603 0.000 1.073 369 L CA 1.298 55.726 54.840 -0.687 0.000 0.745 369 L CB -0.397 40.952 42.059 -1.184 0.000 0.894 369 L HN 0.165 nan 8.230 nan 0.000 0.432 370 I N -0.091 120.218 120.570 -0.435 0.000 2.226 370 I HA -0.272 3.898 4.170 -0.000 0.000 0.245 370 I C 2.184 178.248 176.117 -0.087 0.000 1.100 370 I CA 1.025 62.116 61.300 -0.349 0.000 1.374 370 I CB -0.441 37.263 38.000 -0.494 0.000 1.057 370 I HN 0.350 nan 8.210 nan 0.000 0.413 371 N N 1.337 119.992 118.700 -0.075 0.000 2.120 371 N HA -0.138 4.602 4.740 -0.000 0.000 0.188 371 N C 1.944 177.310 175.510 -0.239 0.000 1.024 371 N CA 1.599 54.664 53.050 0.025 0.000 0.852 371 N CB -0.491 38.054 38.487 0.097 0.000 1.003 371 N HN 0.352 nan 8.380 nan 0.000 0.424 372 A N 1.150 123.509 122.820 -0.768 0.000 1.908 372 A HA -0.211 4.109 4.320 -0.000 0.000 0.218 372 A C 2.175 179.392 177.584 -0.612 0.000 1.181 372 A CA 1.781 52.912 52.037 -1.510 0.000 0.627 372 A CB -0.589 17.555 19.000 -1.426 0.000 0.818 372 A HN 0.463 nan 8.150 nan 0.000 0.445 373 E N -1.779 118.236 120.200 -0.308 0.000 2.107 373 E HA -0.183 4.167 4.350 -0.000 0.000 0.191 373 E C 1.672 178.254 176.600 -0.030 0.000 0.982 373 E CA 0.989 57.311 56.400 -0.130 0.000 0.809 373 E CB -0.228 29.512 29.700 0.067 0.000 0.756 373 E HN 0.703 nan 8.360 nan 0.000 0.459 374 Y N 0.085 120.410 120.300 0.042 0.000 2.352 374 Y HA -0.058 4.492 4.550 -0.000 0.000 0.292 374 Y C 2.194 178.132 175.900 0.063 0.000 1.136 374 Y CA 1.099 59.252 58.100 0.089 0.000 1.227 374 Y CB -0.269 38.222 38.460 0.052 0.000 0.991 374 Y HN 0.178 nan 8.280 nan 0.000 0.545 375 A N -1.406 121.486 122.820 0.120 0.000 1.929 375 A HA -0.141 4.179 4.320 -0.000 0.000 0.216 375 A C 2.255 179.883 177.584 0.074 0.000 1.176 375 A CA 1.439 53.543 52.037 0.111 0.000 0.628 375 A CB -1.290 17.778 19.000 0.113 0.000 0.816 375 A HN 0.524 nan 8.150 nan 0.000 0.444 376 C N -2.053 117.215 119.300 -0.054 0.000 2.425 376 C HA -0.095 4.365 4.460 -0.000 0.000 0.277 376 C C 2.281 177.162 174.990 -0.183 0.000 1.280 376 C CA 0.658 59.600 59.018 -0.127 0.000 1.744 376 C CB -1.736 25.842 27.740 -0.270 0.000 1.989 376 C HN 0.692 nan 8.230 nan 0.000 0.491 377 Y N 1.568 121.750 120.300 -0.197 0.000 2.651 377 Y HA -0.128 4.422 4.550 -0.000 0.000 0.293 377 Y C 2.225 178.170 175.900 0.075 0.000 1.151 377 Y CA 1.253 59.265 58.100 -0.145 0.000 1.362 377 Y CB -0.492 37.871 38.460 -0.162 0.000 0.973 377 Y HN 0.429 nan 8.280 nan 0.000 0.561 378 K N -0.562 119.961 120.400 0.204 0.000 2.379 378 K HA 0.265 4.585 4.320 -0.000 0.000 0.194 378 K C 0.880 177.582 176.600 0.171 0.000 1.031 378 K CA 0.322 56.720 56.287 0.185 0.000 1.037 378 K CB 0.230 32.827 32.500 0.162 0.000 0.824 378 K HN 0.074 nan 8.250 nan 0.000 0.516 379 A N 1.607 124.537 122.820 0.184 0.000 2.351 379 A HA 0.051 4.371 4.320 -0.000 0.000 0.257 379 A C 1.044 178.681 177.584 0.088 0.000 1.087 379 A CA -0.302 51.825 52.037 0.150 0.000 0.798 379 A CB 0.586 19.693 19.000 0.179 0.000 1.033 379 A HN 0.265 nan 8.150 nan 0.000 0.488 380 E N 0.578 120.811 120.200 0.055 0.000 2.181 380 E HA -0.373 3.977 4.350 -0.000 0.000 0.225 380 E C 1.738 178.283 176.600 -0.092 0.000 1.073 380 E CA 2.629 59.030 56.400 0.001 0.000 0.916 380 E CB -0.113 29.587 29.700 0.000 0.000 0.793 380 E HN 0.722 nan 8.360 nan 0.000 0.472 381 K N -0.752 119.499 120.400 -0.249 0.000 2.152 381 K HA -0.167 4.153 4.320 -0.000 0.000 0.206 381 K C 1.427 177.634 176.600 -0.655 0.000 1.048 381 K CA 1.880 57.819 56.287 -0.580 0.000 0.933 381 K CB -0.129 31.789 32.500 -0.970 0.000 0.721 381 K HN 0.195 nan 8.250 nan 0.000 0.447 382 F N -1.188 118.706 119.950 -0.092 0.000 2.712 382 F HA 0.409 4.936 4.527 -0.000 0.000 0.297 382 F C 2.038 177.888 175.800 0.083 0.000 1.114 382 F CA 0.085 58.082 58.000 -0.006 0.000 1.305 382 F CB -0.463 38.504 39.000 -0.055 0.000 1.086 382 F HN 0.006 nan 8.300 nan 0.000 0.599 383 A N 2.051 125.002 122.820 0.218 0.000 1.873 383 A HA -0.310 4.010 4.320 -0.000 0.000 0.218 383 A C 2.249 179.913 177.584 0.133 0.000 1.193 383 A CA 2.594 54.735 52.037 0.173 0.000 0.629 383 A CB -0.873 18.203 19.000 0.126 0.000 0.826 383 A HN 0.482 nan 8.150 nan 0.000 0.447 384 K N -0.220 120.235 120.400 0.091 0.000 2.015 384 K HA -0.132 4.188 4.320 -0.000 0.000 0.216 384 K C 1.915 178.571 176.600 0.093 0.000 1.052 384 K CA 1.792 58.122 56.287 0.072 0.000 0.937 384 K CB -0.827 31.697 32.500 0.040 0.000 0.719 384 K HN 0.343 nan 8.250 nan 0.000 0.446 385 L N 0.932 122.224 121.223 0.115 0.000 2.127 385 L HA -0.175 4.165 4.340 -0.000 0.000 0.211 385 L C 2.434 179.391 176.870 0.144 0.000 1.089 385 L CA 1.678 56.598 54.840 0.133 0.000 0.757 385 L CB -0.317 41.847 42.059 0.174 0.000 0.899 385 L HN 0.414 nan 8.230 nan 0.000 0.434 386 E N -0.120 120.182 120.200 0.171 0.000 2.028 386 E HA -0.247 4.103 4.350 -0.000 0.000 0.191 386 E C 1.891 178.566 176.600 0.125 0.000 0.988 386 E CA 1.082 57.570 56.400 0.147 0.000 0.799 386 E CB -0.035 29.756 29.700 0.152 0.000 0.755 386 E HN 0.567 nan 8.360 nan 0.000 0.447 387 E N 0.713 120.980 120.200 0.112 0.000 2.033 387 E HA -0.226 4.124 4.350 -0.000 0.000 0.199 387 E C 2.241 178.896 176.600 0.092 0.000 1.011 387 E CA 1.250 57.709 56.400 0.098 0.000 0.815 387 E CB -0.093 29.657 29.700 0.083 0.000 0.755 387 E HN 0.025 nan 8.360 nan 0.000 0.451 388 R N -0.332 120.217 120.500 0.081 0.000 2.117 388 R HA -0.157 4.183 4.340 -0.000 0.000 0.243 388 R C 2.301 178.638 176.300 0.060 0.000 1.143 388 R CA 1.943 58.083 56.100 0.066 0.000 0.968 388 R CB -0.179 30.157 30.300 0.060 0.000 0.863 388 R HN 0.170 nan 8.270 nan 0.000 0.444 389 T N -0.456 114.138 114.554 0.067 0.000 2.809 389 T HA -0.068 4.282 4.350 -0.000 0.000 0.260 389 T C 1.673 176.378 174.700 0.008 0.000 1.039 389 T CA 0.865 62.984 62.100 0.033 0.000 1.141 389 T CB -0.131 68.764 68.868 0.044 0.000 0.869 389 T HN 0.267 nan 8.240 nan 0.000 0.437 390 R N 1.082 121.636 120.500 0.089 0.000 2.080 390 R HA -0.107 4.233 4.340 -0.000 0.000 0.236 390 R C 2.611 179.031 176.300 0.200 0.000 1.137 390 R CA 1.652 57.856 56.100 0.173 0.000 0.943 390 R CB -0.588 29.852 30.300 0.233 0.000 0.846 390 R HN 0.357 nan 8.270 nan 0.000 0.431 391 A N 0.777 123.678 122.820 0.135 0.000 1.892 391 A HA -0.202 4.118 4.320 -0.000 0.000 0.218 391 A C 2.374 179.992 177.584 0.057 0.000 1.188 391 A CA 2.168 54.268 52.037 0.105 0.000 0.631 391 A CB -0.899 18.151 19.000 0.083 0.000 0.822 391 A HN 0.582 nan 8.150 nan 0.000 0.447 392 A N -0.808 122.032 122.820 0.033 0.000 1.969 392 A HA 0.085 4.405 4.320 -0.000 0.000 0.218 392 A C 2.171 179.742 177.584 -0.022 0.000 1.169 392 A CA 1.316 53.350 52.037 -0.005 0.000 0.635 392 A CB -0.481 18.516 19.000 -0.005 0.000 0.810 392 A HN 0.478 nan 8.150 nan 0.000 0.445 393 L N -1.215 120.015 121.223 0.013 0.000 2.027 393 L HA -0.144 4.196 4.340 -0.000 0.000 0.206 393 L C 2.524 179.379 176.870 -0.025 0.000 1.074 393 L CA 1.068 55.936 54.840 0.046 0.000 0.745 393 L CB -0.534 41.561 42.059 0.060 0.000 0.898 393 L HN 0.430 nan 8.230 nan 0.000 0.433 394 L N 0.325 121.504 121.223 -0.073 0.000 2.013 394 L HA -0.272 4.068 4.340 -0.000 0.000 0.212 394 L C 2.511 179.201 176.870 -0.300 0.000 1.073 394 L CA 1.917 56.508 54.840 -0.415 0.000 0.753 394 L CB -0.564 41.367 42.059 -0.214 0.000 0.890 394 L HN 0.294 nan 8.230 nan 0.000 0.432 395 E N -1.509 118.527 120.200 -0.273 0.000 2.051 395 E HA -0.227 4.123 4.350 -0.000 0.000 0.192 395 E C 1.912 178.342 176.600 -0.282 0.000 0.991 395 E CA 1.832 57.937 56.400 -0.492 0.000 0.799 395 E CB -0.104 29.363 29.700 -0.389 0.000 0.748 395 E HN 0.563 nan 8.360 nan 0.000 0.449 396 T N 1.724 116.179 114.554 -0.165 0.000 2.684 396 T HA -0.203 4.147 4.350 -0.000 0.000 0.267 396 T C 1.832 176.470 174.700 -0.104 0.000 1.036 396 T CA 1.353 63.390 62.100 -0.105 0.000 1.148 396 T CB -0.370 68.461 68.868 -0.062 0.000 0.863 396 T HN 0.134 nan 8.240 nan 0.000 0.436 397 L N 0.235 121.379 121.223 -0.132 0.000 1.989 397 L HA -0.117 4.223 4.340 -0.000 0.000 0.211 397 L C 2.205 179.002 176.870 -0.122 0.000 1.071 397 L CA 1.834 56.593 54.840 -0.137 0.000 0.749 397 L CB -0.876 41.024 42.059 -0.265 0.000 0.890 397 L HN 0.324 nan 8.230 nan 0.000 0.431 398 Y N 0.311 120.444 120.300 -0.278 0.000 2.114 398 Y HA -0.280 4.270 4.550 -0.000 0.000 0.282 398 Y C 2.487 178.213 175.900 -0.289 0.000 1.165 398 Y CA 2.199 60.141 58.100 -0.262 0.000 1.148 398 Y CB -0.209 38.077 38.460 -0.289 0.000 0.972 398 Y HN 0.298 nan 8.280 nan 0.000 0.504 399 E N 0.499 120.698 120.200 -0.001 0.000 2.077 399 E HA -0.214 4.136 4.350 -0.000 0.000 0.193 399 E C 2.143 178.626 176.600 -0.195 0.000 0.989 399 E CA 1.551 57.921 56.400 -0.049 0.000 0.800 399 E CB -0.254 29.427 29.700 -0.031 0.000 0.746 399 E HN 0.685 nan 8.360 nan 0.000 0.452 400 E N 0.143 120.231 120.200 -0.186 0.000 2.107 400 E HA -0.068 4.282 4.350 -0.000 0.000 0.191 400 E C 2.251 178.711 176.600 -0.233 0.000 0.982 400 E CA 0.317 56.592 56.400 -0.208 0.000 0.809 400 E CB 0.019 29.682 29.700 -0.062 0.000 0.756 400 E HN 0.199 nan 8.360 nan 0.000 0.459 401 L N 0.196 121.286 121.223 -0.222 0.000 2.141 401 L HA -0.178 4.162 4.340 -0.000 0.000 0.209 401 L C 2.639 179.293 176.870 -0.361 0.000 1.094 401 L CA 0.991 55.720 54.840 -0.186 0.000 0.763 401 L CB -0.521 41.459 42.059 -0.131 0.000 0.908 401 L HN 0.297 nan 8.230 nan 0.000 0.437 402 H N 0.158 118.763 119.070 -0.775 0.000 2.343 402 H HA -0.087 4.468 4.556 -0.000 0.000 0.303 402 H C 2.372 177.458 175.328 -0.403 0.000 1.068 402 H CA 1.115 56.672 56.048 -0.819 0.000 1.359 402 H CB 0.465 29.640 29.762 -0.979 0.000 1.402 402 H HN 0.130 nan 8.280 nan 0.000 0.515 403 I N 1.138 121.391 120.570 -0.527 0.000 2.226 403 I HA -0.258 3.912 4.170 -0.000 0.000 0.245 403 I C 2.282 178.069 176.117 -0.549 0.000 1.100 403 I CA 1.286 62.239 61.300 -0.578 0.000 1.374 403 I CB -0.987 36.659 38.000 -0.590 0.000 1.057 403 I HN 0.439 nan 8.210 nan 0.000 0.413 404 H N -0.195 118.633 119.070 -0.404 0.000 2.403 404 H HA 0.045 4.601 4.556 -0.000 0.000 0.298 404 H C 2.478 177.712 175.328 -0.155 0.000 1.059 404 H CA 1.097 56.886 56.048 -0.431 0.000 1.363 404 H CB -0.124 28.916 29.762 -1.203 0.000 1.410 404 H HN 0.204 nan 8.280 nan 0.000 0.528 405 S N 0.973 116.678 115.700 0.009 0.000 2.370 405 S HA -0.146 4.324 4.470 -0.000 0.000 0.226 405 S C 2.149 176.763 174.600 0.023 0.000 1.033 405 S CA 0.931 59.190 58.200 0.098 0.000 1.011 405 S CB 0.008 63.335 63.200 0.212 0.000 0.852 405 S HN 0.432 nan 8.310 nan 0.000 0.457 406 Q N 1.218 120.954 119.800 -0.106 0.000 2.061 406 Q HA -0.095 4.245 4.340 -0.000 0.000 0.204 406 Q C 2.525 178.484 176.000 -0.068 0.000 0.984 406 Q CA 1.789 57.513 55.803 -0.131 0.000 0.846 406 Q CB -0.796 27.768 28.738 -0.290 0.000 0.902 406 Q HN 0.714 nan 8.270 nan 0.000 0.421 407 S N -0.050 115.609 115.700 -0.069 0.000 2.507 407 S HA -0.096 4.374 4.470 -0.000 0.000 0.235 407 S C 1.754 176.377 174.600 0.038 0.000 0.988 407 S CA 0.843 59.036 58.200 -0.012 0.000 0.944 407 S CB -0.069 63.134 63.200 0.005 0.000 0.762 407 S HN 0.127 nan 8.310 nan 0.000 0.526 408 M N 1.225 120.861 119.600 0.059 0.000 2.248 408 M HA 0.320 4.800 4.480 -0.000 0.000 0.265 408 M C 1.868 178.198 176.300 0.049 0.000 1.079 408 M CA 1.334 56.679 55.300 0.076 0.000 1.150 408 M CB -0.718 31.949 32.600 0.111 0.000 1.366 408 M HN 0.176 nan 8.290 nan 0.000 0.433 409 M N -1.481 118.143 119.600 0.040 0.000 2.288 409 M HA 0.241 4.721 4.480 -0.000 0.000 0.266 409 M C 1.028 177.342 176.300 0.022 0.000 1.072 409 M CA 1.326 56.647 55.300 0.035 0.000 1.132 409 M CB -0.628 31.997 32.600 0.042 0.000 1.386 409 M HN 0.429 nan 8.290 nan 0.000 0.432 410 G N -1.734 107.074 108.800 0.012 0.000 4.571 410 G HA2 0.259 4.219 3.960 -0.000 0.000 0.226 410 G HA3 0.259 4.219 3.960 -0.000 0.000 0.226 410 G C 0.816 175.713 174.900 -0.005 0.000 1.529 410 G CA 0.189 45.293 45.100 0.006 0.000 1.161 410 G HN 0.306 nan 8.290 nan 0.000 0.572 411 L N -0.103 121.111 121.223 -0.015 0.000 1.978 411 L HA 0.524 4.864 4.340 -0.000 0.000 0.218 411 L C 1.556 178.415 176.870 -0.017 0.000 1.075 411 L CA 2.517 57.340 54.840 -0.028 0.000 0.767 411 L CB -0.699 41.334 42.059 -0.043 0.000 0.890 411 L HN 1.463 nan 8.230 nan 0.000 0.434 412 G N -2.899 105.896 108.800 -0.009 0.000 2.753 412 G HA2 0.701 4.661 3.960 -0.000 0.000 0.297 412 G HA3 0.701 4.661 3.960 -0.000 0.000 0.297 412 G C -0.418 174.482 174.900 0.001 0.000 1.430 412 G CA 0.269 45.366 45.100 -0.005 0.000 1.040 412 G HN 1.236 nan 8.290 nan 0.000 0.530 413 G N 0.000 108.801 108.800 0.001 0.000 5.446 413 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 413 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 413 G CA 0.000 45.102 45.100 0.004 0.000 0.502 413 G HN 0.000 nan 8.290 nan 0.000 0.925