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 2c6q_1_H DATA FIRST_RESID 9 DATA SEQUENCE SLDFKDVLLR PKRSTLKSRS EVDLTRSFSF RNSKQTYSGV PIIAANMDTV DATA SEQUENCE GTFEMAKVLC KFSLFTAVHK HYSLVQWQEF AGQNPDCLEH LAASSGTGSS DATA SEQUENCE DFEQLEQILE AIPQVKYICL DVANGYSEHF VEFVKDVRKR FPQHTIMAGN DATA SEQUENCE VVTGEMVEEL ILSGADIIKV GIGPGSVCTT RKKTGVGYPQ LSAVMECADA DATA SEQUENCE AHGLKGHIIS DGGCSCPGDV AKAFGAGADF VMLGGMLAGH SESGGELIER DATA SEQUENCE DGKKYKLFYG MSSEMAMKKY AGGVAEYRAS EGKTVEVPFK GDVEHTIRDI DATA SEQUENCE LGGIRSTCTY VGAAKLKELS RRTTFIRV 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 9 S HA 0.000 nan 4.470 nan 0.000 0.327 9 S C 0.000 174.509 174.600 -0.152 0.000 1.055 9 S CA 0.000 58.094 58.200 -0.177 0.000 1.107 9 S CB 0.000 63.097 63.200 -0.171 0.000 0.593 10 L N 1.481 122.618 121.223 -0.142 0.000 2.309 10 L HA 0.626 4.970 4.340 0.006 0.000 0.282 10 L C -0.024 176.722 176.870 -0.208 0.000 1.036 10 L CA -0.659 54.087 54.840 -0.156 0.000 0.806 10 L CB 0.909 42.871 42.059 -0.163 0.000 1.220 10 L HN 0.258 nan 8.230 nan 0.000 0.429 11 D N 0.838 121.114 120.400 -0.207 0.000 2.440 11 D HA 0.216 4.860 4.640 0.006 0.000 0.258 11 D C 0.834 177.001 176.300 -0.221 0.000 1.092 11 D CA -0.433 53.394 54.000 -0.287 0.000 1.016 11 D CB 1.409 42.093 40.800 -0.192 0.000 1.141 11 D HN 0.227 nan 8.370 nan 0.000 0.552 12 F N 0.851 120.751 119.950 -0.084 0.000 2.161 12 F HA -0.174 4.356 4.527 0.006 0.000 0.300 12 F C 2.342 178.094 175.800 -0.081 0.000 1.089 12 F CA 1.177 59.122 58.000 -0.091 0.000 1.282 12 F CB -0.701 38.270 39.000 -0.048 0.000 1.010 12 F HN 0.383 nan 8.300 nan 0.000 0.485 13 K N -0.385 120.082 120.400 0.112 0.000 2.442 13 K HA -0.107 4.217 4.320 0.006 0.000 0.198 13 K C 0.852 177.457 176.600 0.009 0.000 1.042 13 K CA 1.640 57.960 56.287 0.054 0.000 0.958 13 K CB -0.363 32.159 32.500 0.036 0.000 0.766 13 K HN 0.126 nan 8.250 nan 0.000 0.474 14 D N 1.399 121.783 120.400 -0.027 0.000 2.349 14 D HA -0.004 4.640 4.640 0.006 0.000 0.224 14 D C 0.455 176.725 176.300 -0.050 0.000 1.029 14 D CA 0.572 54.543 54.000 -0.048 0.000 0.879 14 D CB 0.537 41.290 40.800 -0.079 0.000 0.906 14 D HN 0.265 nan 8.370 nan 0.000 0.528 15 V N -2.420 117.465 119.914 -0.048 0.000 3.114 15 V HA 0.625 4.749 4.120 0.006 0.000 0.308 15 V C -0.940 175.190 176.094 0.060 0.000 1.168 15 V CA -1.074 61.207 62.300 -0.031 0.000 1.015 15 V CB 2.645 34.324 31.823 -0.240 0.000 1.050 15 V HN -0.195 nan 8.190 nan 0.000 0.433 16 L N 1.887 123.190 121.223 0.132 0.000 2.354 16 L HA 0.645 4.988 4.340 0.006 0.000 0.264 16 L C -1.049 175.977 176.870 0.259 0.000 1.008 16 L CA -0.888 54.044 54.840 0.154 0.000 0.819 16 L CB 2.183 44.283 42.059 0.070 0.000 1.339 16 L HN 0.548 nan 8.230 nan 0.000 0.420 17 L N 2.093 123.431 121.223 0.191 0.000 2.326 17 L HA 0.390 4.734 4.340 0.006 0.000 0.278 17 L C 0.394 177.278 176.870 0.023 0.000 1.092 17 L CA 0.098 54.995 54.840 0.095 0.000 0.810 17 L CB 0.676 42.759 42.059 0.040 0.000 1.153 17 L HN 0.443 nan 8.230 nan 0.000 0.439 18 R N 5.143 125.646 120.500 0.005 0.000 2.389 18 R HA 0.292 4.636 4.340 0.006 0.000 0.295 18 R C -2.311 173.987 176.300 -0.003 0.000 1.075 18 R CA -1.382 54.717 56.100 -0.001 0.000 1.005 18 R CB 0.742 31.044 30.300 0.004 0.000 0.987 18 R HN 0.371 nan 8.270 nan 0.000 0.452 19 P HA 0.215 nan 4.420 nan 0.000 0.274 19 P C -1.380 175.951 177.300 0.053 0.000 1.237 19 P CA -0.238 62.894 63.100 0.053 0.000 0.793 19 P CB 1.119 32.864 31.700 0.075 0.000 0.977 20 K N 0.256 120.697 120.400 0.067 0.000 2.508 20 K HA 0.363 4.687 4.320 0.006 0.000 0.260 20 K C -0.253 176.373 176.600 0.043 0.000 0.949 20 K CA -0.968 55.344 56.287 0.041 0.000 0.834 20 K CB 2.392 34.906 32.500 0.023 0.000 1.365 20 K HN 0.290 nan 8.250 nan 0.000 0.437 21 R N 1.544 122.061 120.500 0.029 0.000 2.494 21 R HA -0.004 4.340 4.340 0.006 0.000 0.291 21 R C -0.581 175.728 176.300 0.014 0.000 0.953 21 R CA 0.706 56.818 56.100 0.021 0.000 1.098 21 R CB 0.133 30.441 30.300 0.014 0.000 0.911 21 R HN 0.744 nan 8.270 nan 0.000 0.407 22 S N 1.098 116.803 115.700 0.008 0.000 2.627 22 S HA 0.270 4.744 4.470 0.006 0.000 0.283 22 S C 0.434 175.027 174.600 -0.011 0.000 1.127 22 S CA -0.336 57.862 58.200 -0.004 0.000 0.863 22 S CB 1.935 65.130 63.200 -0.008 0.000 1.121 22 S HN 0.653 nan 8.310 nan 0.000 0.479 23 T N -0.817 113.728 114.554 -0.015 0.000 3.086 23 T HA 0.320 4.674 4.350 0.006 0.000 0.250 23 T C 0.479 175.165 174.700 -0.023 0.000 1.074 23 T CA -0.208 61.882 62.100 -0.017 0.000 0.988 23 T CB -0.678 68.181 68.868 -0.015 0.000 0.988 23 T HN 0.523 nan 8.240 nan 0.000 0.530 24 L N 1.720 122.925 121.223 -0.029 0.000 2.410 24 L HA 0.319 4.663 4.340 0.006 0.000 0.273 24 L C 1.547 178.390 176.870 -0.045 0.000 1.152 24 L CA -0.217 54.600 54.840 -0.038 0.000 0.855 24 L CB 0.739 42.771 42.059 -0.045 0.000 1.129 24 L HN 0.052 nan 8.230 nan 0.000 0.463 25 K N 0.833 121.208 120.400 -0.042 0.000 2.276 25 K HA 0.108 4.432 4.320 0.006 0.000 0.198 25 K C 0.425 176.995 176.600 -0.050 0.000 1.052 25 K CA 0.292 56.554 56.287 -0.042 0.000 0.984 25 K CB 0.652 33.133 32.500 -0.031 0.000 0.836 25 K HN 0.574 nan 8.250 nan 0.000 0.490 26 S N -0.581 115.089 115.700 -0.050 0.000 2.536 26 S HA 0.294 4.768 4.470 0.006 0.000 0.271 26 S C 0.093 174.662 174.600 -0.051 0.000 1.134 26 S CA -0.772 57.399 58.200 -0.050 0.000 0.897 26 S CB 1.538 64.718 63.200 -0.034 0.000 1.094 26 S HN 0.083 nan 8.310 nan 0.000 0.473 27 R N 1.458 121.924 120.500 -0.055 0.000 2.159 27 R HA -0.084 4.260 4.340 0.006 0.000 0.237 27 R C 2.215 178.500 176.300 -0.026 0.000 1.131 27 R CA 1.833 57.906 56.100 -0.044 0.000 0.982 27 R CB -0.363 29.913 30.300 -0.040 0.000 0.868 27 R HN 0.784 nan 8.270 nan 0.000 0.453 28 S N 0.525 116.213 115.700 -0.021 0.000 2.474 28 S HA -0.106 4.368 4.470 0.006 0.000 0.235 28 S C 1.417 176.007 174.600 -0.017 0.000 0.997 28 S CA 0.840 59.032 58.200 -0.012 0.000 0.949 28 S CB -0.027 63.168 63.200 -0.009 0.000 0.766 28 S HN 0.384 nan 8.310 nan 0.000 0.517 29 E N 0.859 121.045 120.200 -0.024 0.000 2.347 29 E HA 0.074 4.428 4.350 0.006 0.000 0.196 29 E C -0.181 176.403 176.600 -0.028 0.000 1.008 29 E CA 0.237 56.622 56.400 -0.026 0.000 0.852 29 E CB -0.035 29.648 29.700 -0.029 0.000 0.783 29 E HN 0.356 nan 8.360 nan 0.000 0.505 30 V N 2.665 122.562 119.914 -0.028 0.000 2.508 30 V HA -0.004 4.120 4.120 0.006 0.000 0.281 30 V C -0.056 176.017 176.094 -0.034 0.000 1.041 30 V CA -0.235 62.045 62.300 -0.033 0.000 1.016 30 V CB 0.940 32.745 31.823 -0.030 0.000 0.984 30 V HN 0.060 nan 8.190 nan 0.000 0.478 31 D N 4.378 124.750 120.400 -0.046 0.000 2.347 31 D HA 0.271 4.915 4.640 0.006 0.000 0.235 31 D C 0.584 176.838 176.300 -0.077 0.000 1.149 31 D CA -0.160 53.808 54.000 -0.054 0.000 0.850 31 D CB 1.139 41.903 40.800 -0.060 0.000 1.061 31 D HN 0.431 nan 8.370 nan 0.000 0.487 32 L N 2.841 124.023 121.223 -0.069 0.000 2.592 32 L HA 0.111 4.455 4.340 0.006 0.000 0.227 32 L C 1.098 177.896 176.870 -0.119 0.000 1.127 32 L CA 0.015 54.794 54.840 -0.102 0.000 0.884 32 L CB -0.451 41.575 42.059 -0.057 0.000 1.065 32 L HN 0.452 nan 8.230 nan 0.000 0.457 33 T N -1.375 113.117 114.554 -0.102 0.000 2.904 33 T HA 0.429 4.783 4.350 0.006 0.000 0.290 33 T C 0.257 174.842 174.700 -0.192 0.000 1.018 33 T CA -0.704 61.325 62.100 -0.120 0.000 1.075 33 T CB 1.786 70.592 68.868 -0.103 0.000 0.986 33 T HN 0.012 nan 8.240 nan 0.000 0.523 34 R N 1.061 121.412 120.500 -0.249 0.000 2.837 34 R HA 0.633 4.977 4.340 0.006 0.000 0.271 34 R C -0.967 175.058 176.300 -0.459 0.000 0.993 34 R CA -0.860 54.983 56.100 -0.427 0.000 0.931 34 R CB 2.351 32.202 30.300 -0.749 0.000 1.206 34 R HN 0.744 nan 8.270 nan 0.000 0.474 35 S N 1.563 116.963 115.700 -0.500 0.000 2.478 35 S HA 0.709 5.183 4.470 0.006 0.000 0.312 35 S C -1.090 173.260 174.600 -0.417 0.000 1.094 35 S CA -0.499 57.492 58.200 -0.348 0.000 1.081 35 S CB 0.671 63.761 63.200 -0.182 0.000 1.007 35 S HN 0.282 nan 8.310 nan 0.000 0.475 36 F N 0.842 120.792 119.950 -0.000 0.000 2.577 36 F HA 0.606 5.136 4.527 0.006 0.000 0.318 36 F C 0.373 175.903 175.800 -0.450 0.000 1.065 36 F CA -1.050 56.802 58.000 -0.246 0.000 0.929 36 F CB 1.873 40.539 39.000 -0.557 0.000 1.237 36 F HN 0.334 nan 8.300 nan 0.000 0.468 37 S N 1.691 117.276 115.700 -0.193 0.000 2.552 37 S HA 0.635 5.109 4.470 0.006 0.000 0.314 37 S C -1.173 173.290 174.600 -0.229 0.000 1.099 37 S CA -0.536 57.525 58.200 -0.231 0.000 1.070 37 S CB 0.553 63.739 63.200 -0.023 0.000 0.998 37 S HN 0.259 nan 8.310 nan 0.000 0.474 38 F N 2.153 122.193 119.950 0.149 0.000 2.396 38 F HA 0.464 4.995 4.527 0.006 0.000 0.343 38 F C 1.873 177.753 175.800 0.133 0.000 1.104 38 F CA -1.150 56.925 58.000 0.126 0.000 1.161 38 F CB 0.666 39.697 39.000 0.051 0.000 1.146 38 F HN 0.592 nan 8.300 nan 0.000 0.522 39 R N 1.388 122.097 120.500 0.348 0.000 2.096 39 R HA -0.191 4.152 4.340 0.006 0.000 0.240 39 R C 1.216 177.605 176.300 0.150 0.000 1.139 39 R CA 2.079 58.300 56.100 0.203 0.000 0.952 39 R CB 0.009 30.412 30.300 0.172 0.000 0.854 39 R HN 0.649 nan 8.270 nan 0.000 0.436 40 N N -0.843 117.947 118.700 0.150 0.000 2.508 40 N HA -0.066 4.678 4.740 0.006 0.000 0.186 40 N C 1.733 177.298 175.510 0.091 0.000 1.034 40 N CA 1.307 54.412 53.050 0.092 0.000 0.885 40 N CB -0.093 38.428 38.487 0.057 0.000 1.135 40 N HN 0.233 nan 8.380 nan 0.000 0.435 41 S N 1.021 116.787 115.700 0.109 0.000 2.423 41 S HA -0.024 4.450 4.470 0.006 0.000 0.231 41 S C 0.649 175.316 174.600 0.112 0.000 1.014 41 S CA 0.718 58.973 58.200 0.093 0.000 0.965 41 S CB -0.028 63.207 63.200 0.057 0.000 0.785 41 S HN 0.083 nan 8.310 nan 0.000 0.495 42 K N -0.328 120.164 120.400 0.153 0.000 3.407 42 K HA -0.116 4.208 4.320 0.006 0.000 0.312 42 K C -0.491 176.189 176.600 0.133 0.000 1.302 42 K CA 1.093 57.456 56.287 0.126 0.000 0.931 42 K CB -2.093 30.456 32.500 0.081 0.000 1.257 42 K HN 0.578 nan 8.250 nan 0.000 0.454 43 Q N 0.483 120.406 119.800 0.204 0.000 2.256 43 Q HA 0.407 4.751 4.340 0.006 0.000 0.232 43 Q C 0.846 176.986 176.000 0.233 0.000 0.965 43 Q CA 0.108 56.037 55.803 0.211 0.000 0.908 43 Q CB 1.003 29.852 28.738 0.185 0.000 1.209 43 Q HN 0.368 nan 8.270 nan 0.000 0.489 44 T N -2.029 112.646 114.554 0.201 0.000 2.885 44 T HA 0.609 4.963 4.350 0.006 0.000 0.285 44 T C -1.097 173.809 174.700 0.344 0.000 1.019 44 T CA -0.732 61.452 62.100 0.140 0.000 1.010 44 T CB 1.142 70.055 68.868 0.074 0.000 1.022 44 T HN 0.490 nan 8.240 nan 0.000 0.466 45 Y N 1.287 121.693 120.300 0.177 0.000 2.446 45 Y HA 0.673 5.227 4.550 0.006 0.000 0.345 45 Y C -0.638 175.360 175.900 0.164 0.000 0.984 45 Y CA -0.670 57.662 58.100 0.386 0.000 1.058 45 Y CB 2.183 41.046 38.460 0.672 0.000 1.220 45 Y HN 0.944 nan 8.280 nan 0.000 0.455 46 S N 4.071 119.455 115.700 -0.527 0.000 2.668 46 S HA 0.872 5.346 4.470 0.006 0.000 0.277 46 S C -0.827 173.365 174.600 -0.679 0.000 1.170 46 S CA 0.328 58.196 58.200 -0.554 0.000 0.994 46 S CB 0.726 63.803 63.200 -0.206 0.000 1.051 46 S HN 1.546 nan 8.310 nan 0.000 0.484 47 G N 1.712 110.104 108.800 -0.681 0.000 2.322 47 G HA2 0.409 4.373 3.960 0.006 0.000 0.295 47 G HA3 0.409 4.373 3.960 0.006 0.000 0.295 47 G C -1.785 173.102 174.900 -0.022 0.000 1.369 47 G CA -0.397 44.526 45.100 -0.296 0.000 0.821 47 G HN 0.927 nan 8.290 nan 0.000 0.536 48 V N 2.375 122.345 119.914 0.094 0.000 2.408 48 V HA 0.374 4.498 4.120 0.006 0.000 0.267 48 V C -1.478 174.764 176.094 0.247 0.000 1.047 48 V CA -0.994 61.376 62.300 0.117 0.000 0.937 48 V CB 1.489 33.385 31.823 0.121 0.000 0.999 48 V HN 0.563 nan 8.190 nan 0.000 0.472 49 P HA 0.278 nan 4.420 nan 0.000 0.218 49 P C -0.397 177.196 177.300 0.489 0.000 1.793 49 P CA 0.195 63.465 63.100 0.283 0.000 0.941 49 P CB -0.033 31.574 31.700 -0.155 0.000 1.919 50 I N 1.692 122.509 120.570 0.413 0.000 2.406 50 I HA 0.415 4.589 4.170 0.006 0.000 0.290 50 I C 0.401 176.688 176.117 0.284 0.000 0.999 50 I CA -1.102 60.393 61.300 0.325 0.000 1.124 50 I CB 2.108 40.259 38.000 0.252 0.000 1.289 50 I HN -0.095 nan 8.210 nan 0.000 0.441 51 I N 5.271 125.970 120.570 0.215 0.000 2.406 51 I HA 0.475 4.649 4.170 0.006 0.000 0.290 51 I C 0.362 176.563 176.117 0.141 0.000 0.999 51 I CA -0.735 60.688 61.300 0.205 0.000 1.124 51 I CB 1.945 39.998 38.000 0.087 0.000 1.289 51 I HN 0.576 nan 8.210 nan 0.000 0.441 52 A N 4.983 127.890 122.820 0.145 0.000 2.454 52 A HA 0.639 4.963 4.320 0.006 0.000 0.260 52 A C 0.592 178.232 177.584 0.094 0.000 1.106 52 A CA -0.268 51.822 52.037 0.089 0.000 0.780 52 A CB 0.206 19.244 19.000 0.063 0.000 1.044 52 A HN 0.864 nan 8.150 nan 0.000 0.498 53 A N 2.971 125.838 122.820 0.078 0.000 2.466 53 A HA 0.299 4.623 4.320 0.006 0.000 0.238 53 A C 1.027 178.662 177.584 0.085 0.000 1.074 53 A CA -0.019 52.067 52.037 0.081 0.000 0.774 53 A CB 0.047 19.100 19.000 0.088 0.000 1.015 53 A HN 1.007 nan 8.150 nan 0.000 0.498 54 N N 1.941 120.691 118.700 0.083 0.000 2.441 54 N HA 0.022 4.765 4.740 0.006 0.000 0.225 54 N C -0.296 175.270 175.510 0.094 0.000 1.208 54 N CA 0.156 53.262 53.050 0.093 0.000 0.847 54 N CB -0.318 38.221 38.487 0.088 0.000 1.121 54 N HN 0.653 nan 8.380 nan 0.000 0.479 55 M N 1.015 120.665 119.600 0.082 0.000 2.242 55 M HA 0.020 4.504 4.480 0.006 0.000 0.344 55 M C 1.213 177.515 176.300 0.004 0.000 1.140 55 M CA -0.483 54.843 55.300 0.044 0.000 1.160 55 M CB 0.807 33.448 32.600 0.068 0.000 1.491 55 M HN 0.012 nan 8.290 nan 0.000 0.459 56 D N 0.072 120.395 120.400 -0.130 0.000 2.350 56 D HA -0.137 4.507 4.640 0.006 0.000 0.216 56 D C 1.329 177.473 176.300 -0.260 0.000 0.968 56 D CA 1.575 55.321 54.000 -0.423 0.000 0.894 56 D CB -0.523 40.018 40.800 -0.431 0.000 0.909 56 D HN 0.755 nan 8.370 nan 0.000 0.520 57 T N -3.239 111.236 114.554 -0.132 0.000 3.060 57 T HA 0.258 4.612 4.350 0.006 0.000 0.249 57 T C 1.631 176.356 174.700 0.041 0.000 1.079 57 T CA 0.062 62.143 62.100 -0.032 0.000 1.013 57 T CB 0.402 69.266 68.868 -0.006 0.000 0.975 57 T HN 0.065 nan 8.240 nan 0.000 0.518 58 V N 0.380 120.328 119.914 0.058 0.000 3.058 58 V HA 0.427 4.550 4.120 0.006 0.000 0.233 58 V C 1.996 178.123 176.094 0.054 0.000 1.255 58 V CA 0.456 62.787 62.300 0.052 0.000 1.267 58 V CB -0.261 31.598 31.823 0.061 0.000 1.049 58 V HN 0.504 nan 8.190 nan 0.000 0.486 59 G N 2.883 111.731 108.800 0.080 0.000 3.401 59 G HA2 0.339 4.303 3.960 0.006 0.000 0.251 59 G HA3 0.339 4.303 3.960 0.006 0.000 0.251 59 G C 0.420 175.302 174.900 -0.030 0.000 0.960 59 G CA 0.672 45.794 45.100 0.038 0.000 1.900 59 G HN 0.509 nan 8.290 nan 0.000 0.645 60 T N -2.890 111.647 114.554 -0.029 0.000 2.952 60 T HA 0.498 4.852 4.350 0.006 0.000 0.286 60 T C 0.957 175.522 174.700 -0.226 0.000 1.024 60 T CA -0.765 61.302 62.100 -0.056 0.000 1.029 60 T CB 1.222 70.149 68.868 0.099 0.000 1.094 60 T HN -0.055 nan 8.240 nan 0.000 0.515 61 F N 0.673 120.473 119.950 -0.250 0.000 2.186 61 F HA 0.115 4.646 4.527 0.007 0.000 0.299 61 F C 2.386 178.065 175.800 -0.201 0.000 1.090 61 F CA 0.909 58.529 58.000 -0.633 0.000 1.307 61 F CB -1.001 37.493 39.000 -0.843 0.000 1.019 61 F HN 0.590 nan 8.300 nan 0.000 0.489 62 E N -0.551 119.730 120.200 0.135 0.000 2.106 62 E HA -0.214 4.140 4.350 0.006 0.000 0.192 62 E C 2.097 178.757 176.600 0.100 0.000 0.984 62 E CA 1.048 57.533 56.400 0.141 0.000 0.806 62 E CB -0.485 29.298 29.700 0.138 0.000 0.750 62 E HN 0.242 nan 8.360 nan 0.000 0.458 63 M N 0.616 120.250 119.600 0.057 0.000 2.086 63 M HA -0.085 4.398 4.480 0.006 0.000 0.261 63 M C 2.031 178.359 176.300 0.046 0.000 1.067 63 M CA 1.865 57.184 55.300 0.032 0.000 1.116 63 M CB -0.487 32.119 32.600 0.009 0.000 1.348 63 M HN 0.112 nan 8.290 nan 0.000 0.407 64 A N -0.326 122.509 122.820 0.025 0.000 1.933 64 A HA -0.205 4.119 4.320 0.006 0.000 0.218 64 A C 2.230 179.916 177.584 0.171 0.000 1.175 64 A CA 1.932 54.006 52.037 0.062 0.000 0.628 64 A CB -0.735 18.241 19.000 -0.040 0.000 0.814 64 A HN 0.576 nan 8.150 nan 0.000 0.444 65 K N -0.538 119.998 120.400 0.227 0.000 2.032 65 K HA -0.110 4.214 4.320 0.006 0.000 0.209 65 K C 1.929 178.604 176.600 0.126 0.000 1.048 65 K CA 1.658 58.068 56.287 0.204 0.000 0.927 65 K CB -0.327 32.284 32.500 0.184 0.000 0.712 65 K HN 0.355 nan 8.250 nan 0.000 0.441 66 V N 1.162 121.149 119.914 0.121 0.000 2.323 66 V HA -0.200 3.923 4.120 0.006 0.000 0.244 66 V C 2.154 178.384 176.094 0.227 0.000 1.041 66 V CA 1.202 63.585 62.300 0.137 0.000 1.025 66 V CB -0.309 31.579 31.823 0.108 0.000 0.656 66 V HN 0.170 nan 8.190 nan 0.000 0.451 67 L N -0.391 120.943 121.223 0.185 0.000 2.079 67 L HA -0.186 4.158 4.340 0.006 0.000 0.210 67 L C 2.496 179.511 176.870 0.241 0.000 1.081 67 L CA 1.818 56.790 54.840 0.220 0.000 0.752 67 L CB -1.143 40.996 42.059 0.133 0.000 0.896 67 L HN 0.357 nan 8.230 nan 0.000 0.433 68 C N -0.736 118.665 119.300 0.169 0.000 2.419 68 C HA -0.169 4.295 4.460 0.006 0.000 0.281 68 C C 2.645 177.679 174.990 0.072 0.000 1.336 68 C CA 0.531 59.627 59.018 0.129 0.000 1.770 68 C CB -0.879 26.915 27.740 0.090 0.000 1.929 68 C HN 0.485 nan 8.230 nan 0.000 0.509 69 K N -0.034 120.380 120.400 0.023 0.000 2.211 69 K HA -0.071 4.253 4.320 0.006 0.000 0.203 69 K C 1.009 177.422 176.600 -0.312 0.000 1.050 69 K CA 1.328 57.508 56.287 -0.178 0.000 0.945 69 K CB -0.173 32.142 32.500 -0.308 0.000 0.732 69 K HN 0.499 nan 8.250 nan 0.000 0.451 70 F N 0.246 120.213 119.950 0.028 0.000 2.664 70 F HA 0.150 4.681 4.527 0.007 0.000 0.303 70 F C 0.530 176.367 175.800 0.062 0.000 1.092 70 F CA -0.198 57.822 58.000 0.033 0.000 1.305 70 F CB 0.421 39.437 39.000 0.027 0.000 1.054 70 F HN -0.195 nan 8.300 nan 0.000 0.565 71 S N 0.067 115.902 115.700 0.224 0.000 3.361 71 S HA -0.182 4.292 4.470 0.006 0.000 0.288 71 S C 0.224 174.989 174.600 0.275 0.000 1.269 71 S CA -0.035 58.312 58.200 0.244 0.000 0.976 71 S CB -1.904 61.395 63.200 0.165 0.000 1.162 71 S HN 0.141 nan 8.310 nan 0.000 0.643 72 L N 0.206 121.594 121.223 0.276 0.000 2.468 72 L HA 0.714 5.057 4.340 0.006 0.000 0.254 72 L C 0.221 177.262 176.870 0.285 0.000 1.171 72 L CA 0.334 55.333 54.840 0.265 0.000 0.809 72 L CB 0.241 42.425 42.059 0.209 0.000 1.155 72 L HN 0.306 nan 8.230 nan 0.000 0.473 73 F N -0.701 119.336 119.950 0.145 0.000 2.492 73 F HA 0.542 5.072 4.527 0.006 0.000 0.327 73 F C -0.252 175.598 175.800 0.083 0.000 1.079 73 F CA -0.275 57.797 58.000 0.119 0.000 0.967 73 F CB 1.689 40.728 39.000 0.064 0.000 1.169 73 F HN 0.291 nan 8.300 nan 0.000 0.472 74 T N 4.514 119.044 114.554 -0.040 0.000 2.847 74 T HA 0.549 4.903 4.350 0.006 0.000 0.291 74 T C -0.628 174.137 174.700 0.109 0.000 0.998 74 T CA -0.518 61.612 62.100 0.051 0.000 0.967 74 T CB 1.186 70.027 68.868 -0.045 0.000 0.954 74 T HN 0.712 nan 8.240 nan 0.000 0.441 75 A N 3.982 126.938 122.820 0.226 0.000 2.415 75 A HA 0.550 4.874 4.320 0.006 0.000 0.309 75 A C 0.485 178.130 177.584 0.100 0.000 1.356 75 A CA -0.462 51.696 52.037 0.202 0.000 0.998 75 A CB -0.300 18.802 19.000 0.170 0.000 1.145 75 A HN 0.725 nan 8.150 nan 0.000 0.545 76 V N 4.531 124.490 119.914 0.075 0.000 2.655 76 V HA 0.091 4.215 4.120 0.006 0.000 0.300 76 V C 1.009 177.104 176.094 0.002 0.000 1.044 76 V CA -0.118 62.138 62.300 -0.074 0.000 1.095 76 V CB -0.078 31.633 31.823 -0.188 0.000 0.952 76 V HN 1.082 nan 8.190 nan 0.000 0.485 77 H N 3.510 122.546 119.070 -0.057 0.000 2.822 77 H HA 0.128 4.688 4.556 0.007 0.000 0.373 77 H C 0.857 176.141 175.328 -0.073 0.000 1.223 77 H CA -0.125 55.873 56.048 -0.084 0.000 1.436 77 H CB 0.275 29.951 29.762 -0.143 0.000 1.439 77 H HN 0.641 nan 8.280 nan 0.000 0.618 78 K N 0.541 120.932 120.400 -0.016 0.000 2.469 78 K HA 0.051 4.375 4.320 0.006 0.000 0.201 78 K C -0.345 176.004 176.600 -0.418 0.000 1.028 78 K CA -0.011 56.152 56.287 -0.207 0.000 1.170 78 K CB 0.085 32.427 32.500 -0.263 0.000 0.874 78 K HN 0.669 nan 8.250 nan 0.000 0.507 79 H N 0.064 119.249 119.070 0.192 0.000 2.512 79 H HA 0.158 4.718 4.556 0.007 0.000 0.276 79 H C -0.864 174.541 175.328 0.127 0.000 1.126 79 H CA -0.450 55.626 56.048 0.046 0.000 1.060 79 H CB -0.146 29.446 29.762 -0.283 0.000 1.646 79 H HN 0.161 nan 8.280 nan 0.000 0.571 80 Y N 1.695 122.143 120.300 0.247 0.000 2.352 80 Y HA 0.149 4.703 4.550 0.006 0.000 0.326 80 Y C 1.179 177.275 175.900 0.327 0.000 1.166 80 Y CA -0.891 57.343 58.100 0.223 0.000 1.182 80 Y CB 1.162 39.621 38.460 -0.002 0.000 1.216 80 Y HN 0.050 nan 8.280 nan 0.000 0.474 81 S N 2.043 118.041 115.700 0.497 0.000 2.614 81 S HA 0.052 4.525 4.470 0.006 0.000 0.265 81 S C 0.809 175.669 174.600 0.432 0.000 1.303 81 S CA -0.763 57.659 58.200 0.370 0.000 1.000 81 S CB 0.964 64.330 63.200 0.276 0.000 0.935 81 S HN 0.761 nan 8.310 nan 0.000 0.551 82 L N 2.517 123.905 121.223 0.274 0.000 2.046 82 L HA -0.034 4.310 4.340 0.006 0.000 0.208 82 L C 2.414 179.424 176.870 0.233 0.000 1.077 82 L CA 1.614 56.585 54.840 0.219 0.000 0.747 82 L CB -0.841 41.275 42.059 0.094 0.000 0.896 82 L HN 0.720 nan 8.230 nan 0.000 0.432 83 V N -0.387 119.638 119.914 0.185 0.000 2.282 83 V HA -0.394 3.730 4.120 0.006 0.000 0.249 83 V C 2.589 178.773 176.094 0.150 0.000 1.057 83 V CA 2.274 64.660 62.300 0.143 0.000 1.032 83 V CB -0.606 31.290 31.823 0.121 0.000 0.645 83 V HN 0.590 nan 8.190 nan 0.000 0.447 84 Q N -1.891 118.033 119.800 0.207 0.000 2.084 84 Q HA -0.258 4.086 4.340 0.006 0.000 0.202 84 Q C 2.102 178.091 176.000 -0.019 0.000 0.978 84 Q CA 2.251 58.143 55.803 0.149 0.000 0.844 84 Q CB -0.244 28.674 28.738 0.299 0.000 0.898 84 Q HN 0.749 nan 8.270 nan 0.000 0.426 85 W N 1.216 122.512 121.300 -0.008 0.000 2.358 85 W HA -0.171 4.493 4.660 0.007 0.000 0.303 85 W C 2.311 178.748 176.519 -0.136 0.000 1.208 85 W CA 1.170 58.453 57.345 -0.104 0.000 1.274 85 W CB -0.062 29.443 29.460 0.074 0.000 1.138 85 W HN 0.208 nan 8.180 nan 0.000 0.515 86 Q N -0.199 119.712 119.800 0.185 0.000 2.124 86 Q HA -0.253 4.091 4.340 0.006 0.000 0.202 86 Q C 2.106 178.098 176.000 -0.012 0.000 0.977 86 Q CA 1.738 57.589 55.803 0.080 0.000 0.850 86 Q CB -0.433 28.347 28.738 0.070 0.000 0.901 86 Q HN 0.420 nan 8.270 nan 0.000 0.429 87 E N 0.177 120.352 120.200 -0.042 0.000 2.051 87 E HA -0.221 4.133 4.350 0.006 0.000 0.192 87 E C 1.733 178.228 176.600 -0.176 0.000 0.991 87 E CA 0.932 57.279 56.400 -0.088 0.000 0.799 87 E CB -0.102 29.562 29.700 -0.061 0.000 0.748 87 E HN 0.296 nan 8.360 nan 0.000 0.449 88 F N 1.169 120.826 119.950 -0.489 0.000 2.102 88 F HA -0.113 4.418 4.527 0.006 0.000 0.298 88 F C 2.136 177.715 175.800 -0.369 0.000 1.105 88 F CA 1.726 59.341 58.000 -0.641 0.000 1.239 88 F CB -0.574 37.554 39.000 -1.454 0.000 0.991 88 F HN 0.087 nan 8.300 nan 0.000 0.474 89 A N 0.178 122.862 122.820 -0.226 0.000 1.902 89 A HA -0.020 4.304 4.320 0.006 0.000 0.217 89 A C 2.484 179.946 177.584 -0.204 0.000 1.181 89 A CA 1.589 53.528 52.037 -0.164 0.000 0.623 89 A CB -1.794 17.229 19.000 0.039 0.000 0.818 89 A HN 0.512 nan 8.150 nan 0.000 0.443 90 G N -0.843 107.860 108.800 -0.162 0.000 2.418 90 G HA2 -0.213 3.751 3.960 0.006 0.000 0.217 90 G HA3 -0.213 3.751 3.960 0.006 0.000 0.217 90 G C 1.569 176.359 174.900 -0.184 0.000 1.158 90 G CA 0.949 45.966 45.100 -0.138 0.000 0.771 90 G HN 0.639 nan 8.290 nan 0.000 0.545 91 Q N -0.143 119.506 119.800 -0.252 0.000 2.389 91 Q HA 0.083 4.427 4.340 0.006 0.000 0.204 91 Q C 0.273 176.072 176.000 -0.334 0.000 0.944 91 Q CA 0.384 56.036 55.803 -0.252 0.000 0.908 91 Q CB 0.318 28.921 28.738 -0.225 0.000 1.002 91 Q HN 0.393 nan 8.270 nan 0.000 0.493 92 N N 0.622 119.017 118.700 -0.507 0.000 2.672 92 N HA 0.123 4.867 4.740 0.006 0.000 0.295 92 N C -2.270 172.992 175.510 -0.414 0.000 1.924 92 N CA -0.759 51.952 53.050 -0.566 0.000 0.851 92 N CB 1.230 39.069 38.487 -1.080 0.000 1.281 92 N HN 0.093 nan 8.380 nan 0.000 0.494 93 P HA -0.068 nan 4.420 nan 0.000 0.220 93 P C 0.452 177.679 177.300 -0.122 0.000 1.148 93 P CA 1.157 64.160 63.100 -0.161 0.000 0.803 93 P CB 0.479 32.108 31.700 -0.119 0.000 0.782 94 D N -1.201 119.121 120.400 -0.130 0.000 2.355 94 D HA -0.000 4.644 4.640 0.006 0.000 0.218 94 D C 1.018 177.265 176.300 -0.088 0.000 1.004 94 D CA 0.414 54.354 54.000 -0.099 0.000 0.880 94 D CB -0.450 40.294 40.800 -0.093 0.000 0.911 94 D HN 0.180 nan 8.370 nan 0.000 0.528 95 C N 0.277 119.522 119.300 -0.091 0.000 2.754 95 C HA 0.266 4.729 4.460 0.006 0.000 0.276 95 C C 2.240 177.272 174.990 0.069 0.000 1.264 95 C CA -0.324 58.691 59.018 -0.005 0.000 1.700 95 C CB -0.977 26.781 27.740 0.029 0.000 1.885 95 C HN 0.324 nan 8.230 nan 0.000 0.607 96 L N 1.179 122.422 121.223 0.033 0.000 2.529 96 L HA 0.016 4.360 4.340 0.006 0.000 0.223 96 L C 2.674 179.585 176.870 0.069 0.000 1.113 96 L CA 0.837 55.740 54.840 0.104 0.000 0.861 96 L CB -0.446 41.668 42.059 0.091 0.000 1.012 96 L HN 0.525 nan 8.230 nan 0.000 0.461 97 E N -0.511 119.673 120.200 -0.026 0.000 2.208 97 E HA -0.173 4.181 4.350 0.006 0.000 0.193 97 E C 0.474 177.075 176.600 0.001 0.000 0.988 97 E CA 0.895 57.270 56.400 -0.042 0.000 0.828 97 E CB 0.010 29.591 29.700 -0.198 0.000 0.763 97 E HN 0.458 nan 8.360 nan 0.000 0.478 98 H N 0.625 119.635 119.070 -0.100 0.000 2.474 98 H HA 0.432 4.992 4.556 0.006 0.000 0.250 98 H C -0.759 173.876 175.328 -1.156 0.000 1.307 98 H CA -0.348 55.382 56.048 -0.530 0.000 1.058 98 H CB -0.077 29.572 29.762 -0.188 0.000 1.693 98 H HN 0.088 nan 8.280 nan 0.000 0.552 99 L N 0.442 121.321 121.223 -0.573 0.000 2.362 99 L HA 0.746 5.090 4.340 0.006 0.000 0.271 99 L C 0.066 176.927 176.870 -0.015 0.000 1.002 99 L CA -1.162 53.478 54.840 -0.333 0.000 0.818 99 L CB 2.144 44.249 42.059 0.077 0.000 1.298 99 L HN 0.178 nan 8.230 nan 0.000 0.420 100 A N 1.888 124.823 122.820 0.191 0.000 2.350 100 A HA 0.878 5.202 4.320 0.006 0.000 0.324 100 A C -0.407 177.381 177.584 0.340 0.000 1.118 100 A CA -0.498 51.763 52.037 0.373 0.000 0.783 100 A CB 1.586 20.848 19.000 0.437 0.000 1.236 100 A HN 0.749 nan 8.150 nan 0.000 0.457 101 A N 1.486 124.462 122.820 0.259 0.000 2.310 101 A HA 0.695 5.019 4.320 0.006 0.000 0.299 101 A C 0.333 177.992 177.584 0.125 0.000 1.147 101 A CA -0.251 51.897 52.037 0.185 0.000 0.818 101 A CB 0.338 19.251 19.000 -0.145 0.000 1.096 101 A HN 0.874 nan 8.150 nan 0.000 0.495 102 S N 0.316 116.099 115.700 0.138 0.000 2.621 102 S HA 0.814 5.288 4.470 0.006 0.000 0.302 102 S C -0.171 174.482 174.600 0.088 0.000 1.093 102 S CA -0.521 57.745 58.200 0.110 0.000 1.017 102 S CB 1.552 64.812 63.200 0.101 0.000 1.077 102 S HN 1.047 nan 8.310 nan 0.000 0.517 103 S N 0.059 115.836 115.700 0.128 0.000 2.543 103 S HA 0.674 5.148 4.470 0.006 0.000 0.274 103 S C -0.038 174.669 174.600 0.178 0.000 1.149 103 S CA -0.449 57.845 58.200 0.157 0.000 0.866 103 S CB 0.888 64.256 63.200 0.281 0.000 1.111 103 S HN 0.894 nan 8.310 nan 0.000 0.457 104 G N 0.826 109.679 108.800 0.088 0.000 2.574 104 G HA2 0.423 4.387 3.960 0.006 0.000 0.248 104 G HA3 0.423 4.387 3.960 0.006 0.000 0.248 104 G C 1.044 175.827 174.900 -0.194 0.000 1.422 104 G CA 0.338 45.452 45.100 0.024 0.000 1.051 104 G HN 1.084 nan 8.290 nan 0.000 0.560 105 T N -2.655 111.670 114.554 -0.381 0.000 3.081 105 T HA 0.299 4.652 4.350 0.006 0.000 0.250 105 T C 1.256 175.661 174.700 -0.493 0.000 1.100 105 T CA 0.523 62.039 62.100 -0.973 0.000 1.038 105 T CB -0.011 68.563 68.868 -0.491 0.000 0.962 105 T HN 0.686 nan 8.240 nan 0.000 0.516 106 G N 1.392 110.090 108.800 -0.169 0.000 2.569 106 G HA2 0.363 4.327 3.960 0.006 0.000 0.249 106 G HA3 0.363 4.327 3.960 0.006 0.000 0.249 106 G C 1.084 176.019 174.900 0.058 0.000 1.216 106 G CA -0.010 45.076 45.100 -0.023 0.000 0.845 106 G HN 0.333 nan 8.290 nan 0.000 0.568 107 S N 0.435 116.194 115.700 0.097 0.000 2.370 107 S HA -0.219 4.255 4.470 0.006 0.000 0.226 107 S C 2.462 177.170 174.600 0.179 0.000 1.033 107 S CA 1.711 60.010 58.200 0.166 0.000 1.011 107 S CB -0.569 62.705 63.200 0.123 0.000 0.852 107 S HN 0.709 nan 8.310 nan 0.000 0.457 108 S N 1.934 117.705 115.700 0.118 0.000 2.368 108 S HA -0.172 4.302 4.470 0.006 0.000 0.225 108 S C 1.586 176.245 174.600 0.097 0.000 1.030 108 S CA 1.524 59.782 58.200 0.097 0.000 0.999 108 S CB -0.917 62.329 63.200 0.076 0.000 0.844 108 S HN 0.485 nan 8.310 nan 0.000 0.459 109 D N 0.283 120.745 120.400 0.103 0.000 2.104 109 D HA -0.067 4.577 4.640 0.006 0.000 0.194 109 D C 1.527 177.935 176.300 0.179 0.000 0.994 109 D CA 1.148 55.209 54.000 0.102 0.000 0.830 109 D CB -0.526 40.323 40.800 0.081 0.000 0.959 109 D HN 0.473 nan 8.370 nan 0.000 0.452 110 F N 1.614 121.633 119.950 0.114 0.000 2.134 110 F HA -0.106 4.424 4.527 0.006 0.000 0.299 110 F C 2.189 178.059 175.800 0.116 0.000 1.097 110 F CA 1.310 59.420 58.000 0.185 0.000 1.264 110 F CB -0.135 39.035 39.000 0.283 0.000 1.001 110 F HN -0.074 nan 8.300 nan 0.000 0.479 111 E N 0.033 120.250 120.200 0.028 0.000 2.051 111 E HA -0.270 4.084 4.350 0.006 0.000 0.192 111 E C 2.131 178.662 176.600 -0.115 0.000 0.991 111 E CA 1.678 58.030 56.400 -0.080 0.000 0.799 111 E CB -0.193 29.523 29.700 0.027 0.000 0.748 111 E HN 0.600 nan 8.360 nan 0.000 0.449 112 Q N 0.267 120.032 119.800 -0.058 0.000 2.061 112 Q HA -0.206 4.138 4.340 0.006 0.000 0.204 112 Q C 2.406 178.311 176.000 -0.159 0.000 0.984 112 Q CA 1.494 57.254 55.803 -0.071 0.000 0.846 112 Q CB -0.255 28.470 28.738 -0.021 0.000 0.902 112 Q HN 0.236 nan 8.270 nan 0.000 0.421 113 L N 1.293 122.410 121.223 -0.176 0.000 1.989 113 L HA -0.218 4.125 4.340 0.006 0.000 0.211 113 L C 1.957 178.618 176.870 -0.349 0.000 1.071 113 L CA 1.898 56.584 54.840 -0.257 0.000 0.749 113 L CB -0.359 41.602 42.059 -0.164 0.000 0.890 113 L HN 0.156 nan 8.230 nan 0.000 0.431 114 E N -0.857 119.114 120.200 -0.382 0.000 2.070 114 E HA -0.313 4.040 4.350 0.006 0.000 0.197 114 E C 2.151 178.655 176.600 -0.159 0.000 1.004 114 E CA 1.859 58.120 56.400 -0.231 0.000 0.805 114 E CB -0.205 29.320 29.700 -0.292 0.000 0.744 114 E HN 0.672 nan 8.360 nan 0.000 0.451 115 Q N 0.340 120.041 119.800 -0.166 0.000 2.050 115 Q HA -0.157 4.187 4.340 0.006 0.000 0.202 115 Q C 2.281 178.179 176.000 -0.171 0.000 0.980 115 Q CA 1.230 56.958 55.803 -0.124 0.000 0.840 115 Q CB -0.159 28.523 28.738 -0.093 0.000 0.898 115 Q HN 0.312 nan 8.270 nan 0.000 0.424 116 I N 0.558 120.957 120.570 -0.284 0.000 2.127 116 I HA -0.312 3.862 4.170 0.006 0.000 0.241 116 I C 2.136 178.046 176.117 -0.346 0.000 1.075 116 I CA 1.220 62.251 61.300 -0.448 0.000 1.334 116 I CB -0.268 37.218 38.000 -0.857 0.000 1.040 116 I HN 0.206 nan 8.210 nan 0.000 0.405 117 L N 0.065 121.092 121.223 -0.327 0.000 2.083 117 L HA -0.218 4.125 4.340 0.006 0.000 0.209 117 L C 2.443 179.268 176.870 -0.074 0.000 1.083 117 L CA 1.482 56.178 54.840 -0.240 0.000 0.752 117 L CB -0.654 41.108 42.059 -0.496 0.000 0.899 117 L HN 0.318 nan 8.230 nan 0.000 0.433 118 E N 0.085 120.254 120.200 -0.052 0.000 2.107 118 E HA -0.135 4.219 4.350 0.006 0.000 0.191 118 E C 2.253 178.849 176.600 -0.008 0.000 0.982 118 E CA 1.040 57.444 56.400 0.006 0.000 0.809 118 E CB -0.071 29.632 29.700 0.005 0.000 0.756 118 E HN 0.482 nan 8.360 nan 0.000 0.459 119 A N 0.729 123.525 122.820 -0.039 0.000 2.021 119 A HA 0.055 4.379 4.320 0.006 0.000 0.216 119 A C 1.283 178.864 177.584 -0.006 0.000 1.163 119 A CA 0.479 52.503 52.037 -0.021 0.000 0.676 119 A CB 0.140 19.123 19.000 -0.028 0.000 0.818 119 A HN 0.098 nan 8.150 nan 0.000 0.453 120 I N 0.514 121.072 120.570 -0.020 0.000 2.750 120 I HA 0.214 4.388 4.170 0.006 0.000 0.279 120 I C -1.976 174.156 176.117 0.025 0.000 1.206 120 I CA -1.549 59.762 61.300 0.018 0.000 1.101 120 I CB 1.902 39.929 38.000 0.045 0.000 1.431 120 I HN 0.019 nan 8.210 nan 0.000 0.551 121 P HA -0.131 nan 4.420 nan 0.000 0.225 121 P C 0.986 178.309 177.300 0.037 0.000 1.148 121 P CA 1.106 64.234 63.100 0.046 0.000 0.779 121 P CB 0.302 32.025 31.700 0.039 0.000 0.780 122 Q N -0.485 119.341 119.800 0.043 0.000 2.436 122 Q HA 0.020 4.364 4.340 0.006 0.000 0.209 122 Q C 0.612 176.661 176.000 0.081 0.000 0.965 122 Q CA 0.451 56.283 55.803 0.047 0.000 0.910 122 Q CB -0.652 28.114 28.738 0.046 0.000 0.980 122 Q HN 0.121 nan 8.270 nan 0.000 0.491 123 V N 2.007 121.982 119.914 0.101 0.000 2.405 123 V HA 0.071 4.195 4.120 0.006 0.000 0.264 123 V C 0.727 176.886 176.094 0.109 0.000 1.048 123 V CA 0.089 62.479 62.300 0.150 0.000 0.966 123 V CB 1.007 32.908 31.823 0.131 0.000 1.015 123 V HN 0.152 nan 8.190 nan 0.000 0.477 124 K N 3.913 124.394 120.400 0.134 0.000 2.402 124 K HA 0.281 4.605 4.320 0.006 0.000 0.204 124 K C -0.633 175.863 176.600 -0.175 0.000 1.056 124 K CA 0.148 56.348 56.287 -0.145 0.000 1.069 124 K CB 0.673 33.085 32.500 -0.146 0.000 0.888 124 K HN 0.614 nan 8.250 nan 0.000 0.546 125 Y N -0.038 120.356 120.300 0.157 0.000 2.499 125 Y HA 0.508 5.062 4.550 0.007 0.000 0.347 125 Y C 0.026 175.991 175.900 0.107 0.000 0.987 125 Y CA -0.968 57.220 58.100 0.146 0.000 1.044 125 Y CB 1.970 40.601 38.460 0.285 0.000 1.245 125 Y HN -0.239 nan 8.280 nan 0.000 0.461 126 I N 2.465 123.136 120.570 0.169 0.000 2.466 126 I HA 0.311 4.485 4.170 0.006 0.000 0.289 126 I C -1.129 175.037 176.117 0.082 0.000 1.026 126 I CA -0.674 60.665 61.300 0.064 0.000 1.078 126 I CB 1.751 39.717 38.000 -0.056 0.000 1.249 126 I HN 0.585 nan 8.210 nan 0.000 0.429 127 C N 8.236 127.598 119.300 0.104 0.000 2.250 127 C HA 0.497 4.961 4.460 0.006 0.000 0.319 127 C C -0.039 175.035 174.990 0.140 0.000 1.124 127 C CA -0.556 58.522 59.018 0.100 0.000 1.527 127 C CB -0.933 26.870 27.740 0.105 0.000 2.001 127 C HN 0.622 nan 8.230 nan 0.000 0.435 128 L N 5.431 126.764 121.223 0.182 0.000 2.268 128 L HA 0.414 4.757 4.340 0.006 0.000 0.289 128 L C -0.318 176.758 176.870 0.343 0.000 1.064 128 L CA 0.295 55.336 54.840 0.336 0.000 0.824 128 L CB 0.588 42.878 42.059 0.384 0.000 1.202 128 L HN 0.654 nan 8.230 nan 0.000 0.433 129 D N 3.630 124.161 120.400 0.218 0.000 2.757 129 D HA 0.563 5.207 4.640 0.006 0.000 0.249 129 D C -0.893 175.369 176.300 -0.063 0.000 1.168 129 D CA -0.396 53.635 54.000 0.051 0.000 0.870 129 D CB 2.091 42.919 40.800 0.045 0.000 1.411 129 D HN 0.219 nan 8.370 nan 0.000 0.525 130 V N 0.835 120.583 119.914 -0.277 0.000 3.130 130 V HA 0.857 4.981 4.120 0.006 0.000 0.310 130 V C 1.127 177.085 176.094 -0.227 0.000 1.158 130 V CA -0.210 61.920 62.300 -0.284 0.000 1.029 130 V CB 1.050 32.594 31.823 -0.465 0.000 1.057 130 V HN 0.563 nan 8.190 nan 0.000 0.436 131 A N 1.449 124.189 122.820 -0.133 0.000 1.902 131 A HA 0.005 4.329 4.320 0.006 0.000 0.217 131 A C 1.232 178.771 177.584 -0.074 0.000 1.181 131 A CA 2.131 54.121 52.037 -0.077 0.000 0.623 131 A CB -0.653 18.323 19.000 -0.039 0.000 0.818 131 A HN 1.045 nan 8.150 nan 0.000 0.443 132 N N -0.161 118.483 118.700 -0.094 0.000 2.706 132 N HA 0.362 5.106 4.740 0.006 0.000 0.240 132 N C 0.536 175.989 175.510 -0.095 0.000 1.039 132 N CA 0.260 53.298 53.050 -0.019 0.000 0.888 132 N CB 0.753 39.257 38.487 0.028 0.000 1.128 132 N HN 0.089 nan 8.380 nan 0.000 0.512 133 G N 0.927 109.640 108.800 -0.145 0.000 2.956 133 G HA2 -0.110 3.854 3.960 0.006 0.000 0.207 133 G HA3 -0.110 3.854 3.960 0.006 0.000 0.207 133 G C 0.399 175.285 174.900 -0.022 0.000 1.162 133 G CA 0.333 45.292 45.100 -0.235 0.000 0.796 133 G HN 0.567 nan 8.290 nan 0.000 0.527 134 Y N 0.291 120.612 120.300 0.035 0.000 2.482 134 Y HA 0.269 4.823 4.550 0.006 0.000 0.270 134 Y C 1.884 177.836 175.900 0.087 0.000 1.152 134 Y CA -0.181 57.955 58.100 0.059 0.000 1.292 134 Y CB 0.483 38.956 38.460 0.022 0.000 1.070 134 Y HN 0.145 nan 8.280 nan 0.000 0.528 135 S N 0.895 116.730 115.700 0.225 0.000 2.533 135 S HA -0.050 4.424 4.470 0.006 0.000 0.282 135 S C 1.486 176.211 174.600 0.210 0.000 1.304 135 S CA -0.367 57.953 58.200 0.201 0.000 1.063 135 S CB 0.534 63.853 63.200 0.198 0.000 0.881 135 S HN 0.369 nan 8.310 nan 0.000 0.493 136 E N 2.689 122.985 120.200 0.160 0.000 2.130 136 E HA -0.239 4.115 4.350 0.006 0.000 0.196 136 E C 1.453 178.138 176.600 0.142 0.000 0.998 136 E CA 1.595 58.071 56.400 0.126 0.000 0.806 136 E CB -0.218 29.541 29.700 0.098 0.000 0.738 136 E HN 0.912 nan 8.360 nan 0.000 0.459 137 H N -0.903 118.226 119.070 0.097 0.000 2.387 137 H HA -0.133 4.426 4.556 0.006 0.000 0.299 137 H C 1.775 177.196 175.328 0.155 0.000 1.090 137 H CA 1.642 57.746 56.048 0.093 0.000 1.332 137 H CB -0.209 29.594 29.762 0.069 0.000 1.386 137 H HN 0.109 nan 8.280 nan 0.000 0.516 138 F N 0.009 120.018 119.950 0.099 0.000 2.163 138 F HA -0.115 4.416 4.527 0.007 0.000 0.297 138 F C 2.178 178.017 175.800 0.065 0.000 1.094 138 F CA 1.077 59.129 58.000 0.086 0.000 1.290 138 F CB -0.684 38.365 39.000 0.083 0.000 1.017 138 F HN 0.041 nan 8.300 nan 0.000 0.483 139 V N 0.565 120.449 119.914 -0.050 0.000 2.282 139 V HA -0.296 3.828 4.120 0.006 0.000 0.249 139 V C 2.431 178.411 176.094 -0.189 0.000 1.057 139 V CA 2.242 64.451 62.300 -0.152 0.000 1.032 139 V CB -0.659 31.140 31.823 -0.040 0.000 0.645 139 V HN 0.280 nan 8.190 nan 0.000 0.447 140 E N -0.722 119.398 120.200 -0.133 0.000 2.150 140 E HA -0.167 4.187 4.350 0.006 0.000 0.193 140 E C 1.969 178.456 176.600 -0.189 0.000 0.985 140 E CA 0.995 57.305 56.400 -0.149 0.000 0.814 140 E CB -0.389 29.237 29.700 -0.124 0.000 0.752 140 E HN 0.623 nan 8.360 nan 0.000 0.466 141 F N 1.620 121.343 119.950 -0.378 0.000 2.102 141 F HA -0.203 4.328 4.527 0.006 0.000 0.298 141 F C 2.209 177.781 175.800 -0.380 0.000 1.105 141 F CA 0.916 58.682 58.000 -0.391 0.000 1.239 141 F CB -0.363 38.433 39.000 -0.340 0.000 0.991 141 F HN -0.213 nan 8.300 nan 0.000 0.474 142 V N 0.662 120.261 119.914 -0.525 0.000 2.332 142 V HA -0.339 3.785 4.120 0.006 0.000 0.248 142 V C 2.404 178.267 176.094 -0.385 0.000 1.055 142 V CA 2.289 64.270 62.300 -0.532 0.000 1.038 142 V CB -0.708 30.811 31.823 -0.507 0.000 0.651 142 V HN 0.289 nan 8.190 nan 0.000 0.450 143 K N -0.283 119.935 120.400 -0.302 0.000 2.057 143 K HA -0.187 4.137 4.320 0.006 0.000 0.207 143 K C 1.937 178.398 176.600 -0.233 0.000 1.049 143 K CA 1.733 57.891 56.287 -0.216 0.000 0.931 143 K CB -0.325 32.077 32.500 -0.162 0.000 0.714 143 K HN 0.453 nan 8.250 nan 0.000 0.440 144 D N 0.424 120.643 120.400 -0.302 0.000 2.117 144 D HA -0.127 4.517 4.640 0.006 0.000 0.197 144 D C 1.951 178.036 176.300 -0.358 0.000 0.987 144 D CA 0.965 54.770 54.000 -0.324 0.000 0.829 144 D CB -0.222 40.349 40.800 -0.382 0.000 0.961 144 D HN -0.053 nan 8.370 nan 0.000 0.460 145 V N 0.993 120.613 119.914 -0.490 0.000 2.427 145 V HA -0.193 3.931 4.120 0.006 0.000 0.248 145 V C 2.457 178.506 176.094 -0.075 0.000 1.051 145 V CA 1.172 63.304 62.300 -0.279 0.000 1.048 145 V CB -0.356 31.222 31.823 -0.409 0.000 0.666 145 V HN 0.031 nan 8.190 nan 0.000 0.456 146 R N 1.285 121.703 120.500 -0.136 0.000 2.091 146 R HA -0.179 4.165 4.340 0.006 0.000 0.238 146 R C 2.221 178.488 176.300 -0.055 0.000 1.136 146 R CA 1.974 58.035 56.100 -0.065 0.000 0.959 146 R CB -0.704 29.544 30.300 -0.087 0.000 0.856 146 R HN 0.482 nan 8.270 nan 0.000 0.437 147 K N -0.483 119.856 120.400 -0.101 0.000 2.103 147 K HA -0.197 4.127 4.320 0.006 0.000 0.207 147 K C 2.110 178.630 176.600 -0.133 0.000 1.048 147 K CA 1.749 57.974 56.287 -0.102 0.000 0.930 147 K CB -0.106 32.325 32.500 -0.115 0.000 0.716 147 K HN 0.033 nan 8.250 nan 0.000 0.444 148 R N -0.441 119.945 120.500 -0.189 0.000 2.119 148 R HA -0.000 4.344 4.340 0.006 0.000 0.222 148 R C -0.102 175.804 176.300 -0.656 0.000 1.088 148 R CA 1.151 57.005 56.100 -0.410 0.000 0.984 148 R CB 0.218 30.284 30.300 -0.391 0.000 0.884 148 R HN 0.042 nan 8.270 nan 0.000 0.447 149 F N 0.910 120.829 119.950 -0.052 0.000 2.584 149 F HA 0.412 4.943 4.527 0.007 0.000 0.328 149 F C -1.755 174.063 175.800 0.029 0.000 1.407 149 F CA -2.488 55.480 58.000 -0.052 0.000 1.145 149 F CB 1.949 40.803 39.000 -0.245 0.000 1.440 149 F HN -0.016 nan 8.300 nan 0.000 0.580 150 P HA -0.160 nan 4.420 nan 0.000 0.222 150 P C 0.823 178.197 177.300 0.123 0.000 1.147 150 P CA 1.335 64.492 63.100 0.095 0.000 0.790 150 P CB 0.409 32.135 31.700 0.045 0.000 0.780 151 Q N -2.120 117.789 119.800 0.181 0.000 2.282 151 Q HA 0.102 4.446 4.340 0.006 0.000 0.206 151 Q C -0.052 175.978 176.000 0.049 0.000 0.878 151 Q CA 0.062 55.926 55.803 0.102 0.000 0.944 151 Q CB -0.302 28.470 28.738 0.058 0.000 1.100 151 Q HN 0.428 nan 8.270 nan 0.000 0.509 152 H N -0.644 118.433 119.070 0.012 0.000 2.511 152 H HA 0.298 4.857 4.556 0.006 0.000 0.346 152 H C -0.256 174.985 175.328 -0.145 0.000 1.128 152 H CA 0.061 56.058 56.048 -0.085 0.000 1.342 152 H CB 1.078 30.780 29.762 -0.099 0.000 1.470 152 H HN -0.135 nan 8.280 nan 0.000 0.546 153 T N 4.104 118.526 114.554 -0.219 0.000 2.780 153 T HA 0.357 4.711 4.350 0.006 0.000 0.294 153 T C 0.410 174.991 174.700 -0.200 0.000 0.949 153 T CA -0.356 61.541 62.100 -0.337 0.000 1.074 153 T CB 0.031 68.432 68.868 -0.779 0.000 0.910 153 T HN 0.338 nan 8.240 nan 0.000 0.501 154 I N 4.264 124.738 120.570 -0.159 0.000 2.382 154 I HA 0.344 4.518 4.170 0.006 0.000 0.286 154 I C 0.025 176.073 176.117 -0.115 0.000 1.002 154 I CA -0.595 60.650 61.300 -0.092 0.000 1.135 154 I CB 1.369 39.327 38.000 -0.070 0.000 1.288 154 I HN 0.422 nan 8.210 nan 0.000 0.448 155 M N 5.824 125.370 119.600 -0.089 0.000 2.233 155 M HA 0.692 5.176 4.480 0.006 0.000 0.355 155 M C -0.207 176.100 176.300 0.010 0.000 1.191 155 M CA -0.242 55.002 55.300 -0.094 0.000 1.101 155 M CB 1.703 34.218 32.600 -0.142 0.000 1.592 155 M HN 0.660 nan 8.290 nan 0.000 0.461 156 A N 2.170 125.017 122.820 0.046 0.000 2.455 156 A HA 0.970 5.294 4.320 0.006 0.000 0.300 156 A C -0.525 177.178 177.584 0.199 0.000 1.040 156 A CA -0.391 51.767 52.037 0.200 0.000 0.697 156 A CB 1.678 20.781 19.000 0.171 0.000 1.265 156 A HN 0.958 nan 8.150 nan 0.000 0.407 157 G N 0.732 109.663 108.800 0.218 0.000 2.488 157 G HA2 0.535 4.499 3.960 0.006 0.000 0.301 157 G HA3 0.535 4.499 3.960 0.006 0.000 0.301 157 G C -1.968 172.806 174.900 -0.210 0.000 1.339 157 G CA -0.724 44.391 45.100 0.025 0.000 0.803 157 G HN 0.685 nan 8.290 nan 0.000 0.482 158 N N -0.842 117.738 118.700 -0.200 0.000 2.319 158 N HA 0.783 5.527 4.740 0.006 0.000 0.305 158 N C -0.123 175.342 175.510 -0.075 0.000 1.103 158 N CA -0.342 52.657 53.050 -0.085 0.000 0.815 158 N CB 2.231 40.693 38.487 -0.041 0.000 1.288 158 N HN 0.949 nan 8.380 nan 0.000 0.493 159 V N -1.860 118.011 119.914 -0.071 0.000 3.167 159 V HA 0.742 4.866 4.120 0.006 0.000 0.310 159 V C 0.138 176.232 176.094 0.000 0.000 1.207 159 V CA -0.802 61.439 62.300 -0.097 0.000 1.059 159 V CB 1.690 33.258 31.823 -0.426 0.000 1.079 159 V HN 0.421 nan 8.190 nan 0.000 0.446 160 V N -2.375 117.579 119.914 0.067 0.000 3.392 160 V HA 0.474 4.598 4.120 0.006 0.000 0.294 160 V C 0.419 176.331 176.094 -0.303 0.000 1.561 160 V CA 0.708 62.944 62.300 -0.108 0.000 1.056 160 V CB -0.448 31.300 31.823 -0.125 0.000 0.882 160 V HN 1.321 nan 8.190 nan 0.000 0.440 161 T N -3.503 110.977 114.554 -0.123 0.000 2.906 161 T HA 0.683 5.037 4.350 0.006 0.000 0.295 161 T C 1.116 175.763 174.700 -0.088 0.000 1.075 161 T CA 0.214 62.217 62.100 -0.163 0.000 1.005 161 T CB 1.623 70.455 68.868 -0.061 0.000 1.136 161 T HN 0.272 nan 8.240 nan 0.000 0.498 162 G N 0.771 109.526 108.800 -0.076 0.000 2.408 162 G HA2 -0.161 3.803 3.960 0.006 0.000 0.217 162 G HA3 -0.161 3.803 3.960 0.006 0.000 0.217 162 G C 1.342 176.219 174.900 -0.038 0.000 1.150 162 G CA 0.908 45.974 45.100 -0.056 0.000 0.776 162 G HN 0.921 nan 8.290 nan 0.000 0.542 163 E N 0.325 120.519 120.200 -0.011 0.000 2.110 163 E HA -0.161 4.193 4.350 0.006 0.000 0.193 163 E C 2.197 178.783 176.600 -0.025 0.000 0.988 163 E CA 1.191 57.591 56.400 -0.000 0.000 0.804 163 E CB -0.456 29.262 29.700 0.031 0.000 0.745 163 E HN 0.375 nan 8.360 nan 0.000 0.458 164 M N 0.649 120.213 119.600 -0.061 0.000 2.287 164 M HA 0.018 4.502 4.480 0.006 0.000 0.266 164 M C 2.208 178.424 176.300 -0.140 0.000 1.079 164 M CA 0.579 55.783 55.300 -0.159 0.000 1.146 164 M CB -0.129 32.192 32.600 -0.464 0.000 1.374 164 M HN -0.011 nan 8.290 nan 0.000 0.435 165 V N 0.488 120.331 119.914 -0.118 0.000 2.252 165 V HA -0.342 3.782 4.120 0.006 0.000 0.249 165 V C 2.099 178.160 176.094 -0.056 0.000 1.056 165 V CA 2.286 64.536 62.300 -0.083 0.000 1.022 165 V CB -0.847 30.928 31.823 -0.080 0.000 0.641 165 V HN 0.505 nan 8.190 nan 0.000 0.445 166 E N -0.239 119.933 120.200 -0.047 0.000 2.038 166 E HA -0.315 4.039 4.350 0.006 0.000 0.195 166 E C 2.279 178.861 176.600 -0.030 0.000 1.000 166 E CA 1.663 58.045 56.400 -0.030 0.000 0.803 166 E CB -0.233 29.454 29.700 -0.020 0.000 0.750 166 E HN 0.712 nan 8.360 nan 0.000 0.448 167 E N 0.841 121.020 120.200 -0.035 0.000 2.085 167 E HA -0.205 4.149 4.350 0.006 0.000 0.194 167 E C 2.127 178.699 176.600 -0.046 0.000 0.994 167 E CA 0.828 57.207 56.400 -0.035 0.000 0.801 167 E CB -0.021 29.660 29.700 -0.032 0.000 0.743 167 E HN 0.196 nan 8.360 nan 0.000 0.453 168 L N 0.365 121.557 121.223 -0.053 0.000 2.093 168 L HA -0.161 4.183 4.340 0.006 0.000 0.208 168 L C 2.435 179.272 176.870 -0.054 0.000 1.085 168 L CA 0.815 55.619 54.840 -0.060 0.000 0.755 168 L CB -0.236 41.801 42.059 -0.036 0.000 0.904 168 L HN 0.261 nan 8.230 nan 0.000 0.435 169 I N -0.495 120.055 120.570 -0.033 0.000 2.286 169 I HA -0.275 3.899 4.170 0.006 0.000 0.245 169 I C 2.270 178.378 176.117 -0.016 0.000 1.104 169 I CA 1.156 62.448 61.300 -0.013 0.000 1.397 169 I CB -0.112 37.890 38.000 0.004 0.000 1.072 169 I HN 0.198 nan 8.210 nan 0.000 0.417 170 L N -0.158 121.052 121.223 -0.021 0.000 2.275 170 L HA -0.131 4.213 4.340 0.006 0.000 0.215 170 L C 2.249 179.097 176.870 -0.035 0.000 1.119 170 L CA 0.848 55.675 54.840 -0.021 0.000 0.790 170 L CB -0.382 41.667 42.059 -0.018 0.000 0.919 170 L HN 0.152 nan 8.230 nan 0.000 0.443 171 S N -0.808 114.859 115.700 -0.054 0.000 2.558 171 S HA 0.173 4.647 4.470 0.006 0.000 0.217 171 S C 1.441 175.987 174.600 -0.091 0.000 0.975 171 S CA 0.778 58.931 58.200 -0.079 0.000 0.912 171 S CB 0.624 63.759 63.200 -0.108 0.000 0.776 171 S HN 0.655 nan 8.310 nan 0.000 0.526 172 G N 0.632 109.390 108.800 -0.069 0.000 2.485 172 G HA2 -0.009 3.955 3.960 0.006 0.000 0.181 172 G HA3 -0.009 3.955 3.960 0.006 0.000 0.181 172 G C 0.155 175.022 174.900 -0.055 0.000 0.999 172 G CA -0.299 44.765 45.100 -0.060 0.000 0.721 172 G HN 0.688 nan 8.290 nan 0.000 0.486 173 A N 0.556 123.335 122.820 -0.068 0.000 2.445 173 A HA 0.556 4.880 4.320 0.006 0.000 0.242 173 A C 1.058 178.632 177.584 -0.016 0.000 1.075 173 A CA 0.899 52.902 52.037 -0.056 0.000 0.777 173 A CB 0.325 19.292 19.000 -0.055 0.000 1.013 173 A HN 0.182 nan 8.150 nan 0.000 0.493 174 D N 0.409 120.792 120.400 -0.029 0.000 2.259 174 D HA 0.123 4.767 4.640 0.006 0.000 0.216 174 D C 0.065 176.404 176.300 0.065 0.000 0.961 174 D CA 1.323 55.340 54.000 0.028 0.000 0.878 174 D CB 0.215 40.969 40.800 -0.076 0.000 1.009 174 D HN 0.535 nan 8.370 nan 0.000 0.490 175 I N 2.126 122.670 120.570 -0.042 0.000 2.447 175 I HA 0.195 4.369 4.170 0.006 0.000 0.287 175 I C -0.731 175.365 176.117 -0.036 0.000 1.023 175 I CA -0.696 60.583 61.300 -0.034 0.000 1.083 175 I CB 2.589 40.455 38.000 -0.224 0.000 1.245 175 I HN -0.269 nan 8.210 nan 0.000 0.434 176 I N 5.273 125.845 120.570 0.003 0.000 2.359 176 I HA 0.317 4.491 4.170 0.006 0.000 0.294 176 I C 0.136 176.248 176.117 -0.009 0.000 0.987 176 I CA -0.715 60.582 61.300 -0.004 0.000 1.225 176 I CB 1.428 39.420 38.000 -0.013 0.000 1.366 176 I HN 0.567 nan 8.210 nan 0.000 0.466 177 K N 5.205 125.600 120.400 -0.009 0.000 2.248 177 K HA 0.517 4.840 4.320 0.006 0.000 0.281 177 K C -1.178 175.416 176.600 -0.011 0.000 1.054 177 K CA -0.350 55.930 56.287 -0.012 0.000 0.903 177 K CB 0.967 33.459 32.500 -0.014 0.000 1.077 177 K HN 0.412 nan 8.250 nan 0.000 0.474 178 V N 3.342 123.255 119.914 -0.001 0.000 2.384 178 V HA 0.769 4.893 4.120 0.006 0.000 0.287 178 V C 0.058 176.160 176.094 0.012 0.000 1.020 178 V CA -0.361 61.936 62.300 -0.005 0.000 0.850 178 V CB 1.183 33.002 31.823 -0.007 0.000 0.987 178 V HN 0.978 nan 8.190 nan 0.000 0.436 179 G N 4.936 113.743 108.800 0.012 0.000 2.158 179 G HA2 0.291 4.255 3.960 0.006 0.000 0.238 179 G HA3 0.291 4.255 3.960 0.006 0.000 0.238 179 G C -1.537 173.382 174.900 0.032 0.000 1.723 179 G CA -0.804 44.311 45.100 0.025 0.000 0.911 179 G HN 0.568 nan 8.290 nan 0.000 0.741 180 I N 2.184 122.780 120.570 0.044 0.000 2.439 180 I HA 0.538 4.712 4.170 0.006 0.000 0.283 180 I C 1.188 177.324 176.117 0.032 0.000 1.023 180 I CA 0.395 61.721 61.300 0.042 0.000 1.100 180 I CB 1.781 39.818 38.000 0.062 0.000 1.238 180 I HN 1.645 nan 8.210 nan 0.000 0.445 181 G N 6.628 115.439 108.800 0.019 0.000 2.184 181 G HA2 -0.192 3.772 3.960 0.006 0.000 0.264 181 G HA3 -0.192 3.772 3.960 0.006 0.000 0.264 181 G C -1.230 173.677 174.900 0.011 0.000 0.975 181 G CA 0.191 45.298 45.100 0.012 0.000 0.642 181 G HN 0.537 nan 8.290 nan 0.000 0.536 182 P HA 0.175 nan 4.420 nan 0.000 0.236 182 P C 1.345 178.672 177.300 0.044 0.000 1.177 182 P CA 1.160 64.270 63.100 0.017 0.000 0.773 182 P CB -0.062 31.645 31.700 0.012 0.000 0.878 183 G N 0.972 109.799 108.800 0.046 0.000 2.441 183 G HA2 0.177 4.141 3.960 0.006 0.000 0.243 183 G HA3 0.177 4.141 3.960 0.006 0.000 0.243 183 G C 1.235 176.175 174.900 0.067 0.000 1.281 183 G CA 0.219 45.359 45.100 0.066 0.000 0.854 183 G HN 0.170 nan 8.290 nan 0.000 0.560 184 S N 0.217 115.983 115.700 0.110 0.000 2.400 184 S HA -0.195 4.279 4.470 0.006 0.000 0.232 184 S C 1.753 176.403 174.600 0.083 0.000 1.025 184 S CA 1.685 59.959 58.200 0.123 0.000 0.993 184 S CB -0.327 62.992 63.200 0.199 0.000 0.808 184 S HN 1.264 nan 8.310 nan 0.000 0.478 185 V N -2.108 117.818 119.914 0.021 0.000 3.214 185 V HA 0.462 4.586 4.120 0.006 0.000 0.330 185 V C 0.604 176.654 176.094 -0.073 0.000 1.403 185 V CA -0.918 61.331 62.300 -0.085 0.000 1.143 185 V CB -1.117 30.508 31.823 -0.330 0.000 1.098 185 V HN 0.560 nan 8.190 nan 0.000 0.463 186 C N 2.660 121.943 119.300 -0.029 0.000 2.527 186 C HA 0.620 5.084 4.460 0.006 0.000 0.396 186 C C 1.825 176.806 174.990 -0.016 0.000 1.289 186 C CA 0.893 59.898 59.018 -0.021 0.000 2.047 186 C CB 0.739 28.477 27.740 -0.003 0.000 2.568 186 C HN 0.778 nan 8.230 nan 0.000 0.573 187 T N 0.770 115.312 114.554 -0.020 0.000 3.132 187 T HA 0.063 4.417 4.350 0.006 0.000 0.274 187 T C 1.228 175.919 174.700 -0.016 0.000 1.011 187 T CA 0.396 62.485 62.100 -0.017 0.000 0.899 187 T CB -0.191 68.664 68.868 -0.022 0.000 1.089 187 T HN 0.684 nan 8.240 nan 0.000 0.543 188 T N 2.662 117.208 114.554 -0.013 0.000 2.653 188 T HA -0.156 4.198 4.350 0.006 0.000 0.268 188 T C 2.048 176.740 174.700 -0.012 0.000 1.035 188 T CA 1.634 63.727 62.100 -0.011 0.000 1.154 188 T CB -0.201 68.662 68.868 -0.007 0.000 0.862 188 T HN 0.478 nan 8.240 nan 0.000 0.441 189 R N 0.653 121.146 120.500 -0.011 0.000 2.092 189 R HA 0.039 4.383 4.340 0.006 0.000 0.231 189 R C 2.624 178.914 176.300 -0.016 0.000 1.119 189 R CA 0.912 57.004 56.100 -0.014 0.000 0.970 189 R CB -0.077 30.214 30.300 -0.015 0.000 0.864 189 R HN 0.318 nan 8.270 nan 0.000 0.440 190 K N 0.418 120.808 120.400 -0.016 0.000 2.148 190 K HA -0.074 4.250 4.320 0.006 0.000 0.204 190 K C 1.751 178.341 176.600 -0.017 0.000 1.050 190 K CA 0.868 57.145 56.287 -0.016 0.000 0.942 190 K CB 0.127 32.617 32.500 -0.016 0.000 0.724 190 K HN 0.027 nan 8.250 nan 0.000 0.446 191 K N -0.080 120.310 120.400 -0.017 0.000 2.262 191 K HA -0.013 4.311 4.320 0.006 0.000 0.200 191 K C 1.969 178.560 176.600 -0.015 0.000 1.049 191 K CA 1.315 57.592 56.287 -0.016 0.000 0.979 191 K CB 0.249 32.738 32.500 -0.018 0.000 0.773 191 K HN 0.334 nan 8.250 nan 0.000 0.474 192 T N -4.982 109.563 114.554 -0.015 0.000 2.966 192 T HA 0.231 4.585 4.350 0.006 0.000 0.254 192 T C 1.378 176.067 174.700 -0.019 0.000 0.961 192 T CA 0.766 62.856 62.100 -0.015 0.000 0.915 192 T CB 0.622 69.481 68.868 -0.015 0.000 1.186 192 T HN 0.203 nan 8.240 nan 0.000 0.505 193 G N 1.285 110.073 108.800 -0.020 0.000 2.184 193 G HA2 -0.235 3.728 3.960 0.006 0.000 0.264 193 G HA3 -0.235 3.728 3.960 0.006 0.000 0.264 193 G C 0.070 174.955 174.900 -0.025 0.000 0.975 193 G CA 0.195 45.282 45.100 -0.023 0.000 0.642 193 G HN 0.832 nan 8.290 nan 0.000 0.536 194 V N 0.461 120.361 119.914 -0.023 0.000 2.509 194 V HA 0.829 4.953 4.120 0.006 0.000 0.284 194 V C 0.920 177.010 176.094 -0.007 0.000 1.047 194 V CA 0.752 63.038 62.300 -0.023 0.000 0.952 194 V CB 1.114 32.916 31.823 -0.035 0.000 0.988 194 V HN 1.520 nan 8.190 nan 0.000 0.469 195 G N 3.071 111.878 108.800 0.012 0.000 2.317 195 G HA2 0.440 4.404 3.960 0.006 0.000 0.293 195 G HA3 0.440 4.404 3.960 0.006 0.000 0.293 195 G C -2.248 172.727 174.900 0.125 0.000 1.287 195 G CA -0.486 44.644 45.100 0.050 0.000 0.850 195 G HN 0.569 nan 8.290 nan 0.000 0.515 196 Y N 0.053 120.323 120.300 -0.049 0.000 2.424 196 Y HA 0.510 5.064 4.550 0.006 0.000 0.323 196 Y C -2.435 173.417 175.900 -0.080 0.000 1.174 196 Y CA -1.122 56.946 58.100 -0.054 0.000 1.060 196 Y CB 2.619 41.059 38.460 -0.033 0.000 1.314 196 Y HN 0.505 nan 8.280 nan 0.000 0.439 197 P HA -0.014 nan 4.420 nan 0.000 0.261 197 P C 0.044 177.299 177.300 -0.076 0.000 1.183 197 P CA 0.448 63.476 63.100 -0.120 0.000 0.761 197 P CB 1.016 32.598 31.700 -0.196 0.000 0.785 198 Q N 3.671 123.335 119.800 -0.226 0.000 2.119 198 Q HA -0.131 4.213 4.340 0.006 0.000 0.201 198 Q C 1.506 177.310 176.000 -0.327 0.000 0.972 198 Q CA 1.477 57.111 55.803 -0.282 0.000 0.847 198 Q CB -0.825 27.645 28.738 -0.446 0.000 0.903 198 Q HN 0.373 nan 8.270 nan 0.000 0.433 199 L N -0.336 120.601 121.223 -0.477 0.000 2.056 199 L HA -0.069 4.275 4.340 0.006 0.000 0.207 199 L C 2.120 178.943 176.870 -0.079 0.000 1.078 199 L CA 1.919 56.594 54.840 -0.274 0.000 0.749 199 L CB -0.874 41.005 42.059 -0.299 0.000 0.901 199 L HN 0.133 nan 8.230 nan 0.000 0.433 200 S N -0.279 115.387 115.700 -0.056 0.000 2.370 200 S HA -0.193 4.281 4.470 0.006 0.000 0.226 200 S C 2.097 176.796 174.600 0.164 0.000 1.033 200 S CA 1.169 59.409 58.200 0.068 0.000 1.011 200 S CB -0.599 62.638 63.200 0.060 0.000 0.852 200 S HN 0.671 nan 8.310 nan 0.000 0.457 201 A N 1.033 123.965 122.820 0.186 0.000 1.908 201 A HA -0.078 4.246 4.320 0.006 0.000 0.218 201 A C 2.340 179.923 177.584 -0.003 0.000 1.181 201 A CA 1.665 53.726 52.037 0.039 0.000 0.627 201 A CB -0.971 18.039 19.000 0.016 0.000 0.818 201 A HN 0.349 nan 8.150 nan 0.000 0.445 202 V N -0.099 119.831 119.914 0.026 0.000 2.287 202 V HA -0.349 3.775 4.120 0.006 0.000 0.248 202 V C 2.665 178.790 176.094 0.052 0.000 1.053 202 V CA 2.395 64.726 62.300 0.051 0.000 1.027 202 V CB -0.730 31.163 31.823 0.116 0.000 0.646 202 V HN 0.591 nan 8.190 nan 0.000 0.447 203 M N -0.345 119.302 119.600 0.077 0.000 2.086 203 M HA -0.225 4.259 4.480 0.006 0.000 0.261 203 M C 2.299 178.623 176.300 0.040 0.000 1.067 203 M CA 2.388 57.742 55.300 0.089 0.000 1.116 203 M CB -0.513 32.156 32.600 0.115 0.000 1.348 203 M HN 0.482 nan 8.290 nan 0.000 0.407 204 E N -0.063 120.153 120.200 0.027 0.000 2.046 204 E HA -0.177 4.176 4.350 0.006 0.000 0.190 204 E C 1.938 178.507 176.600 -0.051 0.000 0.982 204 E CA 1.570 57.970 56.400 -0.001 0.000 0.800 204 E CB -0.006 29.696 29.700 0.003 0.000 0.756 204 E HN 0.538 nan 8.360 nan 0.000 0.449 205 C N 0.661 119.917 119.300 -0.073 0.000 2.450 205 C HA 0.134 4.597 4.460 0.006 0.000 0.279 205 C C 2.860 177.754 174.990 -0.161 0.000 1.335 205 C CA 0.673 59.630 59.018 -0.103 0.000 1.749 205 C CB -0.867 26.818 27.740 -0.092 0.000 1.963 205 C HN 0.644 nan 8.230 nan 0.000 0.501 206 A N 1.162 123.872 122.820 -0.184 0.000 1.877 206 A HA -0.196 4.128 4.320 0.006 0.000 0.216 206 A C 1.772 179.045 177.584 -0.520 0.000 1.186 206 A CA 2.184 53.959 52.037 -0.437 0.000 0.620 206 A CB -0.642 18.228 19.000 -0.217 0.000 0.822 206 A HN 0.503 nan 8.150 nan 0.000 0.443 207 D N 0.200 120.487 120.400 -0.189 0.000 2.104 207 D HA -0.103 4.541 4.640 0.006 0.000 0.194 207 D C 2.271 178.522 176.300 -0.082 0.000 0.994 207 D CA 1.695 55.646 54.000 -0.081 0.000 0.830 207 D CB -0.610 40.185 40.800 -0.009 0.000 0.959 207 D HN 0.415 nan 8.370 nan 0.000 0.452 208 A N 1.152 123.918 122.820 -0.089 0.000 1.873 208 A HA -0.158 4.166 4.320 0.006 0.000 0.218 208 A C 2.349 179.887 177.584 -0.077 0.000 1.193 208 A CA 2.922 54.919 52.037 -0.067 0.000 0.629 208 A CB -1.013 17.947 19.000 -0.066 0.000 0.826 208 A HN 0.263 nan 8.150 nan 0.000 0.447 209 A N -0.840 121.894 122.820 -0.143 0.000 1.877 209 A HA -0.197 4.127 4.320 0.006 0.000 0.216 209 A C 1.914 179.475 177.584 -0.038 0.000 1.186 209 A CA 1.728 53.697 52.037 -0.113 0.000 0.620 209 A CB -1.094 17.811 19.000 -0.159 0.000 0.822 209 A HN 0.787 nan 8.150 nan 0.000 0.443 210 H N -1.228 117.801 119.070 -0.068 0.000 2.457 210 H HA -0.010 4.550 4.556 0.006 0.000 0.294 210 H C 2.262 177.559 175.328 -0.053 0.000 1.064 210 H CA 0.178 56.173 56.048 -0.088 0.000 1.330 210 H CB -0.011 29.711 29.762 -0.066 0.000 1.395 210 H HN 0.551 nan 8.280 nan 0.000 0.541 211 G N 0.550 109.392 108.800 0.069 0.000 2.471 211 G HA2 -0.148 3.815 3.960 0.006 0.000 0.219 211 G HA3 -0.148 3.815 3.960 0.006 0.000 0.219 211 G C 1.239 176.155 174.900 0.027 0.000 1.125 211 G CA 0.423 45.546 45.100 0.039 0.000 0.775 211 G HN 0.293 nan 8.290 nan 0.000 0.548 212 L N -0.916 120.321 121.223 0.024 0.000 2.728 212 L HA 0.272 4.616 4.340 0.006 0.000 0.238 212 L C 0.738 177.625 176.870 0.029 0.000 1.143 212 L CA -0.150 54.703 54.840 0.022 0.000 0.937 212 L CB 0.190 42.259 42.059 0.017 0.000 1.225 212 L HN 0.134 nan 8.230 nan 0.000 0.507 213 K N -0.052 120.360 120.400 0.020 0.000 3.160 213 K HA -0.171 4.153 4.320 0.006 0.000 0.280 213 K C 0.669 177.266 176.600 -0.005 0.000 1.154 213 K CA 0.456 56.741 56.287 -0.003 0.000 0.822 213 K CB -1.944 30.573 32.500 0.028 0.000 1.239 213 K HN 0.525 nan 8.250 nan 0.000 0.489 214 G N -0.467 108.331 108.800 -0.004 0.000 2.583 214 G HA2 0.591 4.555 3.960 0.006 0.000 0.280 214 G HA3 0.591 4.555 3.960 0.006 0.000 0.280 214 G C -0.710 174.083 174.900 -0.178 0.000 1.376 214 G CA -0.486 44.646 45.100 0.054 0.000 1.043 214 G HN 0.278 nan 8.290 nan 0.000 0.538 215 H N -1.981 117.170 119.070 0.134 0.000 2.946 215 H HA 0.591 5.151 4.556 0.006 0.000 0.365 215 H C -0.220 175.154 175.328 0.076 0.000 1.197 215 H CA -0.541 55.579 56.048 0.121 0.000 1.131 215 H CB 2.138 31.943 29.762 0.072 0.000 1.849 215 H HN 0.664 nan 8.280 nan 0.000 0.555 216 I N -0.943 119.758 120.570 0.218 0.000 2.934 216 I HA 0.642 4.816 4.170 0.006 0.000 0.306 216 I C -1.268 174.974 176.117 0.208 0.000 1.110 216 I CA -1.057 60.323 61.300 0.133 0.000 1.019 216 I CB 2.262 40.284 38.000 0.037 0.000 1.227 216 I HN 0.396 nan 8.210 nan 0.000 0.434 217 I N 2.762 123.399 120.570 0.112 0.000 2.378 217 I HA 0.269 4.442 4.170 0.006 0.000 0.291 217 I C 0.182 176.342 176.117 0.072 0.000 0.992 217 I CA -0.499 60.868 61.300 0.111 0.000 1.154 217 I CB 1.955 39.948 38.000 -0.011 0.000 1.315 217 I HN 0.645 nan 8.210 nan 0.000 0.448 218 S N 4.377 120.123 115.700 0.076 0.000 2.405 218 S HA 0.097 4.571 4.470 0.006 0.000 0.291 218 S C -0.499 174.139 174.600 0.063 0.000 1.137 218 S CA -0.375 57.869 58.200 0.073 0.000 1.061 218 S CB -0.188 63.066 63.200 0.090 0.000 1.001 218 S HN 0.529 nan 8.310 nan 0.000 0.507 219 D N 3.858 124.294 120.400 0.061 0.000 2.427 219 D HA 0.610 5.254 4.640 0.006 0.000 0.226 219 D C 0.219 176.563 176.300 0.073 0.000 1.076 219 D CA 0.746 54.778 54.000 0.053 0.000 0.849 219 D CB 0.573 41.392 40.800 0.031 0.000 1.052 219 D HN 0.883 nan 8.370 nan 0.000 0.515 220 G N 1.746 110.602 108.800 0.094 0.000 2.629 220 G HA2 0.427 4.391 3.960 0.006 0.000 0.686 220 G HA3 0.427 4.391 3.960 0.006 0.000 0.686 220 G C 0.666 175.669 174.900 0.172 0.000 1.232 220 G CA -0.018 45.148 45.100 0.110 0.000 0.803 220 G HN 1.403 nan 8.290 nan 0.000 0.638 221 G N -1.814 107.086 108.800 0.168 0.000 2.175 221 G HA2 -0.046 3.918 3.960 0.006 0.000 0.244 221 G HA3 -0.046 3.918 3.960 0.006 0.000 0.244 221 G C 0.845 175.941 174.900 0.327 0.000 0.982 221 G CA 0.860 46.094 45.100 0.225 0.000 0.641 221 G HN 1.937 nan 8.290 nan 0.000 0.527 222 C N 2.212 121.630 119.300 0.196 0.000 2.394 222 C HA 0.637 5.101 4.460 0.006 0.000 0.362 222 C C 1.687 176.691 174.990 0.025 0.000 1.268 222 C CA 0.478 59.504 59.018 0.013 0.000 1.828 222 C CB 0.714 28.382 27.740 -0.120 0.000 2.442 222 C HN 0.851 nan 8.230 nan 0.000 0.549 223 S N 0.249 115.961 115.700 0.019 0.000 2.666 223 S HA 0.263 4.736 4.470 0.006 0.000 0.239 223 S C 0.107 174.705 174.600 -0.003 0.000 1.031 223 S CA -0.229 57.984 58.200 0.021 0.000 1.015 223 S CB -0.380 62.849 63.200 0.047 0.000 0.981 223 S HN 0.949 nan 8.310 nan 0.000 0.547 224 C N -1.721 117.561 119.300 -0.031 0.000 3.288 224 C HA 0.708 5.172 4.460 0.006 0.000 0.318 224 C C -2.525 172.432 174.990 -0.056 0.000 1.356 224 C CA -1.535 57.464 59.018 -0.031 0.000 1.359 224 C CB 0.834 28.565 27.740 -0.016 0.000 1.688 224 C HN 0.036 nan 8.230 nan 0.000 0.467 225 P HA 0.067 nan 4.420 nan 0.000 0.218 225 P C 1.681 178.961 177.300 -0.034 0.000 1.149 225 P CA 2.445 65.530 63.100 -0.025 0.000 0.817 225 P CB -0.051 31.651 31.700 0.005 0.000 0.785 226 G N -0.186 108.596 108.800 -0.030 0.000 2.432 226 G HA2 -0.241 3.722 3.960 0.006 0.000 0.219 226 G HA3 -0.241 3.722 3.960 0.006 0.000 0.219 226 G C 1.203 176.038 174.900 -0.108 0.000 1.135 226 G CA 0.759 45.844 45.100 -0.026 0.000 0.767 226 G HN 0.174 nan 8.290 nan 0.000 0.550 227 D N 0.259 120.531 120.400 -0.213 0.000 2.117 227 D HA -0.091 4.553 4.640 0.006 0.000 0.197 227 D C 2.764 178.659 176.300 -0.676 0.000 0.987 227 D CA 0.701 54.368 54.000 -0.554 0.000 0.829 227 D CB -0.361 40.129 40.800 -0.517 0.000 0.961 227 D HN 0.217 nan 8.370 nan 0.000 0.460 228 V N 1.240 120.930 119.914 -0.373 0.000 2.358 228 V HA -0.206 3.918 4.120 0.006 0.000 0.246 228 V C 2.501 178.471 176.094 -0.208 0.000 1.047 228 V CA 1.713 63.810 62.300 -0.338 0.000 1.035 228 V CB -0.804 30.918 31.823 -0.168 0.000 0.658 228 V HN 0.178 nan 8.190 nan 0.000 0.452 229 A N -0.097 122.716 122.820 -0.013 0.000 1.902 229 A HA -0.235 4.089 4.320 0.006 0.000 0.217 229 A C 2.293 179.973 177.584 0.159 0.000 1.181 229 A CA 1.965 54.098 52.037 0.161 0.000 0.623 229 A CB -0.431 18.645 19.000 0.128 0.000 0.818 229 A HN 0.544 nan 8.150 nan 0.000 0.443 230 K N -0.271 120.172 120.400 0.071 0.000 2.097 230 K HA -0.061 4.263 4.320 0.006 0.000 0.206 230 K C 2.285 179.048 176.600 0.273 0.000 1.049 230 K CA 1.139 57.570 56.287 0.240 0.000 0.933 230 K CB -0.314 32.276 32.500 0.149 0.000 0.717 230 K HN 0.449 nan 8.250 nan 0.000 0.442 231 A N 0.886 123.713 122.820 0.012 0.000 1.898 231 A HA -0.129 4.195 4.320 0.006 0.000 0.216 231 A C 1.893 179.568 177.584 0.151 0.000 1.181 231 A CA 1.198 53.305 52.037 0.116 0.000 0.620 231 A CB -0.648 18.285 19.000 -0.112 0.000 0.819 231 A HN 0.152 nan 8.150 nan 0.000 0.442 232 F N 0.535 120.562 119.950 0.128 0.000 2.126 232 F HA -0.064 4.467 4.527 0.007 0.000 0.299 232 F C 2.664 178.542 175.800 0.131 0.000 1.096 232 F CA 0.921 58.992 58.000 0.118 0.000 1.255 232 F CB -1.182 37.862 39.000 0.073 0.000 0.997 232 F HN 0.266 nan 8.300 nan 0.000 0.479 233 G N -0.849 108.147 108.800 0.327 0.000 2.448 233 G HA2 -0.110 3.854 3.960 0.006 0.000 0.219 233 G HA3 -0.110 3.854 3.960 0.006 0.000 0.219 233 G C 1.767 176.783 174.900 0.194 0.000 1.127 233 G CA 0.702 45.909 45.100 0.178 0.000 0.766 233 G HN 0.465 nan 8.290 nan 0.000 0.552 234 A N -0.639 122.420 122.820 0.399 0.000 2.206 234 A HA 0.470 4.794 4.320 0.006 0.000 0.211 234 A C 1.962 179.710 177.584 0.275 0.000 1.158 234 A CA 1.486 53.772 52.037 0.415 0.000 0.761 234 A CB -0.241 19.020 19.000 0.435 0.000 0.801 234 A HN 1.507 nan 8.150 nan 0.000 0.473 235 G N -2.447 106.516 108.800 0.272 0.000 2.229 235 G HA2 0.196 4.160 3.960 0.006 0.000 0.189 235 G HA3 0.196 4.160 3.960 0.006 0.000 0.189 235 G C 0.412 175.506 174.900 0.324 0.000 1.000 235 G CA -0.024 45.249 45.100 0.289 0.000 0.663 235 G HN 1.459 nan 8.290 nan 0.000 0.493 236 A N 0.763 123.751 122.820 0.280 0.000 2.546 236 A HA 0.463 4.787 4.320 0.006 0.000 0.243 236 A C 1.251 179.062 177.584 0.379 0.000 1.063 236 A CA 1.086 53.280 52.037 0.261 0.000 0.757 236 A CB 0.208 19.299 19.000 0.152 0.000 0.991 236 A HN 0.281 nan 8.150 nan 0.000 0.503 237 D N 1.157 121.749 120.400 0.319 0.000 2.137 237 D HA 0.047 4.691 4.640 0.006 0.000 0.202 237 D C -0.167 176.205 176.300 0.119 0.000 0.970 237 D CA 1.494 55.613 54.000 0.199 0.000 0.837 237 D CB 0.077 40.842 40.800 -0.058 0.000 0.981 237 D HN 0.570 nan 8.370 nan 0.000 0.475 238 F N -0.266 119.853 119.950 0.283 0.000 2.593 238 F HA 0.411 4.941 4.527 0.006 0.000 0.320 238 F C -0.163 175.659 175.800 0.036 0.000 1.060 238 F CA -1.107 57.038 58.000 0.242 0.000 0.940 238 F CB 2.150 41.155 39.000 0.009 0.000 1.268 238 F HN -0.435 nan 8.300 nan 0.000 0.475 239 V N 2.888 122.874 119.914 0.121 0.000 2.531 239 V HA 0.425 4.549 4.120 0.006 0.000 0.301 239 V C -0.534 175.574 176.094 0.022 0.000 1.034 239 V CA -0.732 61.502 62.300 -0.111 0.000 0.865 239 V CB 1.869 33.400 31.823 -0.487 0.000 0.995 239 V HN 0.779 nan 8.190 nan 0.000 0.424 240 M N 6.005 125.616 119.600 0.019 0.000 2.336 240 M HA 0.685 5.169 4.480 0.006 0.000 0.342 240 M C -1.830 174.491 176.300 0.034 0.000 1.128 240 M CA -0.451 54.872 55.300 0.037 0.000 1.016 240 M CB 1.285 33.903 32.600 0.030 0.000 1.665 240 M HN 0.546 nan 8.290 nan 0.000 0.445 241 L N 4.384 125.632 121.223 0.042 0.000 2.381 241 L HA 0.587 4.931 4.340 0.006 0.000 0.274 241 L C 0.428 177.326 176.870 0.048 0.000 0.988 241 L CA -0.600 54.261 54.840 0.034 0.000 0.824 241 L CB 1.813 43.878 42.059 0.010 0.000 1.263 241 L HN 0.978 nan 8.230 nan 0.000 0.410 242 G N 1.316 110.159 108.800 0.072 0.000 2.687 242 G HA2 0.114 4.078 3.960 0.006 0.000 0.222 242 G HA3 0.114 4.078 3.960 0.006 0.000 0.222 242 G C 1.218 176.072 174.900 -0.077 0.000 1.445 242 G CA 0.731 45.898 45.100 0.111 0.000 0.836 242 G HN 0.738 nan 8.290 nan 0.000 0.598 243 G N 0.921 109.710 108.800 -0.017 0.000 2.469 243 G HA2 -0.232 3.732 3.960 0.006 0.000 0.219 243 G HA3 -0.232 3.732 3.960 0.006 0.000 0.219 243 G C 1.885 176.649 174.900 -0.226 0.000 1.150 243 G CA 1.137 46.097 45.100 -0.234 0.000 0.763 243 G HN 0.364 nan 8.290 nan 0.000 0.561 244 M N -0.250 119.299 119.600 -0.085 0.000 2.279 244 M HA 0.130 4.614 4.480 0.006 0.000 0.264 244 M C 1.993 178.300 176.300 0.011 0.000 1.062 244 M CA 0.951 56.227 55.300 -0.039 0.000 1.099 244 M CB -0.073 32.517 32.600 -0.017 0.000 1.394 244 M HN 0.154 nan 8.290 nan 0.000 0.426 245 L N -1.022 120.176 121.223 -0.042 0.000 2.616 245 L HA 0.297 4.641 4.340 0.006 0.000 0.229 245 L C 1.083 177.979 176.870 0.044 0.000 1.110 245 L CA -0.743 54.109 54.840 0.019 0.000 0.884 245 L CB -0.354 41.678 42.059 -0.046 0.000 1.115 245 L HN 0.064 nan 8.230 nan 0.000 0.481 246 A N 0.048 122.703 122.820 -0.275 0.000 2.366 246 A HA 0.480 4.804 4.320 0.006 0.000 0.249 246 A C 1.393 178.819 177.584 -0.263 0.000 1.084 246 A CA 0.604 52.374 52.037 -0.445 0.000 0.794 246 A CB 0.015 18.196 19.000 -1.366 0.000 1.034 246 A HN 0.477 nan 8.150 nan 0.000 0.491 247 G N -0.013 108.695 108.800 -0.153 0.000 2.143 247 G HA2 -0.182 3.782 3.960 0.006 0.000 0.249 247 G HA3 -0.182 3.782 3.960 0.006 0.000 0.249 247 G C 0.211 174.957 174.900 -0.257 0.000 0.981 247 G CA 0.523 45.547 45.100 -0.127 0.000 0.665 247 G HN 1.036 nan 8.290 nan 0.000 0.528 248 H N -0.109 118.918 119.070 -0.073 0.000 2.517 248 H HA 0.464 5.025 4.556 0.008 0.000 0.346 248 H C 1.632 177.026 175.328 0.110 0.000 1.222 248 H CA 0.013 55.988 56.048 -0.121 0.000 1.314 248 H CB 1.318 31.020 29.762 -0.100 0.000 1.609 248 H HN 0.105 nan 8.280 nan 0.000 0.571 249 S N 0.876 116.746 115.700 0.283 0.000 2.374 249 S HA -0.191 4.283 4.470 0.006 0.000 0.227 249 S C 1.555 176.296 174.600 0.236 0.000 1.037 249 S CA 1.759 60.175 58.200 0.360 0.000 1.024 249 S CB -0.121 63.252 63.200 0.290 0.000 0.861 249 S HN 0.576 nan 8.310 nan 0.000 0.456 250 E N 1.269 121.575 120.200 0.176 0.000 2.371 250 E HA 0.160 4.514 4.350 0.006 0.000 0.194 250 E C 0.515 177.190 176.600 0.124 0.000 1.012 250 E CA -0.018 56.460 56.400 0.129 0.000 0.860 250 E CB 0.027 29.774 29.700 0.077 0.000 0.811 250 E HN 0.242 nan 8.360 nan 0.000 0.502 251 S N 0.668 116.455 115.700 0.145 0.000 2.579 251 S HA 0.351 4.825 4.470 0.006 0.000 0.275 251 S C 0.754 175.427 174.600 0.120 0.000 1.345 251 S CA -0.181 58.090 58.200 0.117 0.000 1.031 251 S CB 0.953 64.219 63.200 0.110 0.000 0.892 251 S HN 0.334 nan 8.310 nan 0.000 0.529 252 G N 0.087 108.942 108.800 0.092 0.000 2.611 252 G HA2 0.543 4.507 3.960 0.006 0.000 0.273 252 G HA3 0.543 4.507 3.960 0.006 0.000 0.273 252 G C 0.330 175.292 174.900 0.103 0.000 1.305 252 G CA -0.102 45.050 45.100 0.086 0.000 1.010 252 G HN 1.388 nan 8.290 nan 0.000 0.509 253 G N -1.442 107.429 108.800 0.118 0.000 2.907 253 G HA2 0.161 4.125 3.960 0.006 0.000 0.686 253 G HA3 0.161 4.125 3.960 0.006 0.000 0.686 253 G C -0.342 174.644 174.900 0.143 0.000 1.115 253 G CA 0.157 45.360 45.100 0.172 0.000 0.760 253 G HN 0.873 nan 8.290 nan 0.000 0.620 254 E N -0.003 120.277 120.200 0.133 0.000 2.414 254 E HA 0.375 4.729 4.350 0.006 0.000 0.263 254 E C 0.591 177.244 176.600 0.088 0.000 1.000 254 E CA -0.532 55.921 56.400 0.087 0.000 0.914 254 E CB 0.672 30.408 29.700 0.060 0.000 0.948 254 E HN 0.915 nan 8.360 nan 0.000 0.444 255 L N 5.917 127.168 121.223 0.047 0.000 2.313 255 L HA 0.374 4.718 4.340 0.006 0.000 0.282 255 L C -0.999 175.883 176.870 0.021 0.000 1.092 255 L CA 0.305 55.150 54.840 0.008 0.000 0.831 255 L CB 0.447 42.452 42.059 -0.091 0.000 1.159 255 L HN 0.553 nan 8.230 nan 0.000 0.442 256 I N 4.971 125.584 120.570 0.071 0.000 2.389 256 I HA 0.314 4.488 4.170 0.006 0.000 0.288 256 I C -0.506 175.686 176.117 0.124 0.000 0.999 256 I CA -0.434 60.921 61.300 0.092 0.000 1.129 256 I CB 1.514 39.583 38.000 0.114 0.000 1.288 256 I HN 0.589 nan 8.210 nan 0.000 0.444 257 E N 7.465 127.704 120.200 0.065 0.000 2.092 257 E HA 0.494 4.848 4.350 0.006 0.000 0.271 257 E C -0.802 175.850 176.600 0.088 0.000 0.919 257 E CA -0.769 55.667 56.400 0.060 0.000 0.760 257 E CB 1.193 30.891 29.700 -0.003 0.000 1.106 257 E HN 0.498 nan 8.360 nan 0.000 0.408 258 R N 1.710 122.304 120.500 0.156 0.000 2.651 258 R HA 0.357 4.700 4.340 0.006 0.000 0.278 258 R C -1.059 175.329 176.300 0.146 0.000 1.010 258 R CA -0.892 55.285 56.100 0.128 0.000 0.896 258 R CB 0.983 31.346 30.300 0.105 0.000 1.211 258 R HN 0.166 nan 8.270 nan 0.000 0.456 259 D N 1.645 122.096 120.400 0.085 0.000 2.701 259 D HA -0.194 4.450 4.640 0.006 0.000 0.235 259 D C 0.926 177.265 176.300 0.065 0.000 1.155 259 D CA 2.193 56.236 54.000 0.071 0.000 0.649 259 D CB -1.087 39.762 40.800 0.081 0.000 1.050 259 D HN 1.148 nan 8.370 nan 0.000 0.425 260 G N -0.854 107.974 108.800 0.046 0.000 2.162 260 G HA2 -0.364 3.600 3.960 0.006 0.000 0.260 260 G HA3 -0.364 3.600 3.960 0.006 0.000 0.260 260 G C 0.324 175.225 174.900 0.002 0.000 0.976 260 G CA 0.948 46.060 45.100 0.021 0.000 0.655 260 G HN 0.523 nan 8.290 nan 0.000 0.533 261 K N -0.442 119.961 120.400 0.005 0.000 2.350 261 K HA 0.635 4.959 4.320 0.006 0.000 0.241 261 K C -0.299 176.190 176.600 -0.185 0.000 0.994 261 K CA -0.900 55.316 56.287 -0.118 0.000 0.839 261 K CB 1.772 34.162 32.500 -0.184 0.000 1.244 261 K HN 0.063 nan 8.250 nan 0.000 0.443 262 K N 1.618 121.819 120.400 -0.332 0.000 2.221 262 K HA 0.415 4.739 4.320 0.006 0.000 0.258 262 K C -1.316 175.029 176.600 -0.425 0.000 0.944 262 K CA -0.611 55.529 56.287 -0.246 0.000 0.823 262 K CB 1.165 33.556 32.500 -0.181 0.000 1.113 262 K HN 0.409 nan 8.250 nan 0.000 0.431 263 Y N 0.439 120.772 120.300 0.056 0.000 2.576 263 Y HA 0.424 4.974 4.550 0.001 0.000 0.346 263 Y C -0.260 175.699 175.900 0.099 0.000 1.018 263 Y CA -1.079 57.078 58.100 0.094 0.000 1.050 263 Y CB 2.009 40.508 38.460 0.065 0.000 1.280 263 Y HN 0.210 nan 8.280 nan 0.000 0.474 264 K N 1.692 122.275 120.400 0.305 0.000 2.324 264 K HA 0.531 4.855 4.320 0.006 0.000 0.253 264 K C -1.229 175.510 176.600 0.232 0.000 0.932 264 K CA -0.756 55.672 56.287 0.235 0.000 0.799 264 K CB 1.866 34.505 32.500 0.231 0.000 1.154 264 K HN 0.509 nan 8.250 nan 0.000 0.425 265 L N 2.987 124.339 121.223 0.215 0.000 2.485 265 L HA 0.192 4.536 4.340 0.006 0.000 0.275 265 L C -0.346 176.720 176.870 0.327 0.000 1.207 265 L CA 0.239 55.233 54.840 0.256 0.000 0.855 265 L CB -0.019 42.199 42.059 0.265 0.000 1.114 265 L HN 0.492 nan 8.230 nan 0.000 0.485 266 F N 4.409 124.430 119.950 0.119 0.000 2.588 266 F HA 0.560 5.090 4.527 0.005 0.000 0.314 266 F C -1.092 174.741 175.800 0.054 0.000 1.134 266 F CA -0.920 57.068 58.000 -0.020 0.000 0.961 266 F CB 1.303 40.295 39.000 -0.013 0.000 1.239 266 F HN 0.306 nan 8.300 nan 0.000 0.448 267 Y N 2.446 122.425 120.300 -0.535 0.000 2.581 267 Y HA 0.803 5.356 4.550 0.005 0.000 0.337 267 Y C -0.230 175.390 175.900 -0.467 0.000 1.108 267 Y CA -1.931 55.914 58.100 -0.425 0.000 1.033 267 Y CB 0.725 39.069 38.460 -0.193 0.000 1.318 267 Y HN 0.857 nan 8.280 nan 0.000 0.459 268 G N 2.192 110.901 108.800 -0.151 0.000 2.483 268 G HA2 0.313 4.277 3.960 0.006 0.000 0.248 268 G HA3 0.313 4.277 3.960 0.006 0.000 0.248 268 G C 0.353 175.272 174.900 0.033 0.000 1.248 268 G CA -0.803 44.223 45.100 -0.123 0.000 0.838 268 G HN 0.710 nan 8.290 nan 0.000 0.566 269 M N 1.728 121.335 119.600 0.012 0.000 2.630 269 M HA -0.014 4.470 4.480 0.006 0.000 0.254 269 M C 2.025 178.371 176.300 0.076 0.000 1.092 269 M CA 0.740 56.090 55.300 0.085 0.000 1.087 269 M CB -0.550 32.086 32.600 0.061 0.000 1.453 269 M HN 0.620 nan 8.290 nan 0.000 0.509 270 S N -1.345 114.374 115.700 0.032 0.000 2.664 270 S HA 0.188 4.662 4.470 0.006 0.000 0.245 270 S C 0.590 175.185 174.600 -0.010 0.000 1.019 270 S CA -0.497 57.709 58.200 0.011 0.000 0.996 270 S CB -0.273 62.924 63.200 -0.005 0.000 0.878 270 S HN 0.365 nan 8.310 nan 0.000 0.493 271 S N 0.786 116.486 115.700 -0.000 0.000 2.600 271 S HA 0.281 4.755 4.470 0.006 0.000 0.265 271 S C 0.969 175.528 174.600 -0.068 0.000 1.325 271 S CA -0.305 57.876 58.200 -0.032 0.000 1.002 271 S CB 0.985 64.175 63.200 -0.016 0.000 0.921 271 S HN 0.484 nan 8.310 nan 0.000 0.554 272 E N 0.656 120.801 120.200 -0.091 0.000 2.118 272 E HA -0.246 4.108 4.350 0.006 0.000 0.195 272 E C 1.902 178.398 176.600 -0.173 0.000 0.992 272 E CA 1.377 57.707 56.400 -0.116 0.000 0.804 272 E CB -0.184 29.453 29.700 -0.104 0.000 0.741 272 E HN 0.821 nan 8.360 nan 0.000 0.458 273 M N 0.231 119.691 119.600 -0.234 0.000 2.086 273 M HA -0.167 4.317 4.480 0.006 0.000 0.261 273 M C 2.206 178.232 176.300 -0.456 0.000 1.067 273 M CA 2.020 57.080 55.300 -0.400 0.000 1.116 273 M CB -0.103 32.138 32.600 -0.600 0.000 1.348 273 M HN 0.197 nan 8.290 nan 0.000 0.407 274 A N 0.357 122.988 122.820 -0.316 0.000 1.877 274 A HA -0.170 4.154 4.320 0.006 0.000 0.216 274 A C 2.107 179.627 177.584 -0.107 0.000 1.186 274 A CA 1.937 53.899 52.037 -0.125 0.000 0.620 274 A CB -0.731 18.377 19.000 0.179 0.000 0.822 274 A HN 0.648 nan 8.150 nan 0.000 0.443 275 M N -0.959 118.595 119.600 -0.077 0.000 2.229 275 M HA -0.113 4.370 4.480 0.006 0.000 0.264 275 M C 1.917 178.150 176.300 -0.112 0.000 1.063 275 M CA 1.115 56.383 55.300 -0.054 0.000 1.114 275 M CB -0.144 32.421 32.600 -0.058 0.000 1.387 275 M HN 0.147 nan 8.290 nan 0.000 0.420 276 K N 0.377 120.673 120.400 -0.173 0.000 2.148 276 K HA -0.089 4.235 4.320 0.006 0.000 0.204 276 K C 1.814 178.268 176.600 -0.243 0.000 1.050 276 K CA 1.209 57.387 56.287 -0.181 0.000 0.942 276 K CB -0.291 32.096 32.500 -0.188 0.000 0.724 276 K HN 0.332 nan 8.250 nan 0.000 0.446 277 K N -0.696 119.467 120.400 -0.395 0.000 2.031 277 K HA -0.092 4.232 4.320 0.006 0.000 0.205 277 K C 1.218 177.432 176.600 -0.644 0.000 1.049 277 K CA 1.282 57.173 56.287 -0.660 0.000 0.939 277 K CB 0.114 31.936 32.500 -1.130 0.000 0.717 277 K HN 0.063 nan 8.250 nan 0.000 0.438 278 Y N -2.110 118.114 120.300 -0.127 0.000 2.453 278 Y HA 0.358 4.912 4.550 0.006 0.000 0.247 278 Y C 0.994 176.884 175.900 -0.018 0.000 1.124 278 Y CA -0.133 57.916 58.100 -0.085 0.000 1.243 278 Y CB 0.994 39.375 38.460 -0.132 0.000 1.213 278 Y HN 0.024 nan 8.280 nan 0.000 0.523 279 A N -0.704 122.162 122.820 0.076 0.000 2.545 279 A HA 0.564 4.888 4.320 0.006 0.000 0.263 279 A C 1.809 179.396 177.584 0.005 0.000 1.202 279 A CA 0.367 52.434 52.037 0.050 0.000 0.959 279 A CB -0.552 18.469 19.000 0.036 0.000 1.124 279 A HN 0.457 nan 8.150 nan 0.000 0.543 280 G N -1.396 107.391 108.800 -0.021 0.000 2.166 280 G HA2 0.202 4.166 3.960 0.006 0.000 0.260 280 G HA3 0.202 4.166 3.960 0.006 0.000 0.260 280 G C 1.283 176.151 174.900 -0.052 0.000 0.986 280 G CA 0.912 45.990 45.100 -0.037 0.000 0.683 280 G HN 2.421 nan 8.290 nan 0.000 0.527 281 G N -3.004 105.757 108.800 -0.065 0.000 2.346 281 G HA2 0.418 4.381 3.960 0.006 0.000 0.294 281 G HA3 0.418 4.381 3.960 0.006 0.000 0.294 281 G C -0.813 174.038 174.900 -0.082 0.000 1.294 281 G CA 0.034 45.088 45.100 -0.076 0.000 0.962 281 G HN 1.375 nan 8.290 nan 0.000 0.508 282 V N 1.307 121.165 119.914 -0.094 0.000 2.350 282 V HA 0.665 4.788 4.120 0.006 0.000 0.276 282 V C 1.114 177.119 176.094 -0.150 0.000 1.028 282 V CA 0.023 62.250 62.300 -0.122 0.000 0.860 282 V CB 0.684 32.438 31.823 -0.115 0.000 0.990 282 V HN 1.831 nan 8.190 nan 0.000 0.453 283 A N 3.408 126.094 122.820 -0.223 0.000 2.498 283 A HA 0.204 4.527 4.320 0.006 0.000 0.239 283 A C 1.482 178.882 177.584 -0.306 0.000 1.068 283 A CA -0.002 51.870 52.037 -0.275 0.000 0.766 283 A CB 0.206 18.938 19.000 -0.447 0.000 1.003 283 A HN 0.930 nan 8.150 nan 0.000 0.497 284 E N 1.125 121.245 120.200 -0.134 0.000 2.136 284 E HA -0.271 4.082 4.350 0.006 0.000 0.202 284 E C 1.249 177.823 176.600 -0.042 0.000 1.019 284 E CA 2.542 58.913 56.400 -0.047 0.000 0.819 284 E CB -0.242 29.484 29.700 0.044 0.000 0.739 284 E HN 0.943 nan 8.360 nan 0.000 0.458 285 Y N -0.741 119.549 120.300 -0.015 0.000 2.490 285 Y HA 0.366 4.920 4.550 0.007 0.000 0.281 285 Y C 0.664 176.554 175.900 -0.017 0.000 1.174 285 Y CA -0.426 57.664 58.100 -0.016 0.000 1.295 285 Y CB -0.024 38.427 38.460 -0.016 0.000 1.062 285 Y HN -0.240 nan 8.280 nan 0.000 0.522 286 R N 1.255 121.515 120.500 -0.399 0.000 2.598 286 R HA 0.763 5.107 4.340 0.006 0.000 0.279 286 R C -0.714 175.503 176.300 -0.138 0.000 0.984 286 R CA -0.490 55.450 56.100 -0.266 0.000 0.999 286 R CB 1.455 31.532 30.300 -0.372 0.000 1.114 286 R HN 0.290 nan 8.270 nan 0.000 0.493 287 A N 0.976 123.749 122.820 -0.078 0.000 2.320 287 A HA 0.444 4.768 4.320 0.006 0.000 0.334 287 A C -0.231 177.315 177.584 -0.063 0.000 1.147 287 A CA -0.742 51.258 52.037 -0.061 0.000 0.820 287 A CB 1.234 20.212 19.000 -0.036 0.000 1.218 287 A HN 0.769 nan 8.150 nan 0.000 0.482 288 S N 0.509 116.173 115.700 -0.060 0.000 2.549 288 S HA 0.279 4.753 4.470 0.006 0.000 0.279 288 S C -0.084 174.492 174.600 -0.040 0.000 1.321 288 S CA -0.086 58.081 58.200 -0.054 0.000 1.054 288 S CB 0.633 63.799 63.200 -0.057 0.000 0.899 288 S HN 0.653 nan 8.310 nan 0.000 0.497 289 E N 1.475 121.655 120.200 -0.034 0.000 2.789 289 E HA 0.312 4.666 4.350 0.006 0.000 0.208 289 E C 0.301 176.885 176.600 -0.027 0.000 0.988 289 E CA -0.410 55.974 56.400 -0.026 0.000 1.092 289 E CB 0.829 30.517 29.700 -0.021 0.000 1.066 289 E HN 0.845 nan 8.360 nan 0.000 0.465 290 G N 1.365 110.147 108.800 -0.031 0.000 2.660 290 G HA2 0.489 4.452 3.960 0.006 0.000 0.294 290 G HA3 0.489 4.452 3.960 0.006 0.000 0.294 290 G C -1.030 173.845 174.900 -0.041 0.000 1.369 290 G CA -0.718 44.359 45.100 -0.038 0.000 0.912 290 G HN 0.033 nan 8.290 nan 0.000 0.479 291 K N -1.066 119.303 120.400 -0.050 0.000 2.346 291 K HA 0.841 5.165 4.320 0.006 0.000 0.238 291 K C -0.950 175.627 176.600 -0.038 0.000 1.039 291 K CA -0.782 55.480 56.287 -0.042 0.000 0.861 291 K CB 1.980 34.460 32.500 -0.033 0.000 1.278 291 K HN 0.322 nan 8.250 nan 0.000 0.460 292 T N 1.017 115.560 114.554 -0.019 0.000 2.823 292 T HA 0.484 4.838 4.350 0.006 0.000 0.279 292 T C -0.603 174.111 174.700 0.023 0.000 0.998 292 T CA -0.744 61.367 62.100 0.019 0.000 0.994 292 T CB 1.357 70.225 68.868 -0.001 0.000 0.960 292 T HN 0.545 nan 8.240 nan 0.000 0.448 293 V N 0.343 120.299 119.914 0.069 0.000 3.102 293 V HA 0.725 4.849 4.120 0.006 0.000 0.312 293 V C -0.966 175.202 176.094 0.124 0.000 1.135 293 V CA -1.149 61.204 62.300 0.088 0.000 1.022 293 V CB 2.226 34.125 31.823 0.126 0.000 1.056 293 V HN 0.836 nan 8.190 nan 0.000 0.436 294 E N 1.285 121.533 120.200 0.079 0.000 2.129 294 E HA 0.543 4.897 4.350 0.006 0.000 0.268 294 E C -1.249 175.482 176.600 0.217 0.000 0.900 294 E CA -0.661 55.802 56.400 0.106 0.000 0.755 294 E CB 2.188 31.822 29.700 -0.110 0.000 1.117 294 E HN 0.638 nan 8.360 nan 0.000 0.410 295 V N 5.357 125.424 119.914 0.255 0.000 2.432 295 V HA 0.167 4.291 4.120 0.006 0.000 0.271 295 V C -2.115 174.128 176.094 0.249 0.000 1.046 295 V CA -2.013 60.410 62.300 0.204 0.000 0.945 295 V CB 0.647 32.521 31.823 0.085 0.000 0.992 295 V HN 0.550 nan 8.190 nan 0.000 0.471 296 P HA -0.041 nan 4.420 nan 0.000 0.262 296 P C -0.323 176.969 177.300 -0.013 0.000 1.182 296 P CA -0.063 63.029 63.100 -0.013 0.000 0.761 296 P CB 0.143 31.815 31.700 -0.047 0.000 0.795 297 F N 4.222 124.070 119.950 -0.170 0.000 2.602 297 F HA -0.034 4.496 4.527 0.004 0.000 0.385 297 F C 1.241 176.960 175.800 -0.135 0.000 1.063 297 F CA 0.576 58.501 58.000 -0.126 0.000 1.233 297 F CB 0.411 39.349 39.000 -0.104 0.000 1.067 297 F HN 0.288 nan 8.300 nan 0.000 0.564 298 K N 4.301 124.172 120.400 -0.881 0.000 2.354 298 K HA 0.364 4.688 4.320 0.006 0.000 0.194 298 K C 1.024 177.202 176.600 -0.703 0.000 1.038 298 K CA 0.349 56.215 56.287 -0.703 0.000 1.052 298 K CB 0.076 32.106 32.500 -0.784 0.000 0.861 298 K HN 0.984 nan 8.250 nan 0.000 0.535 299 G N 1.801 109.816 108.800 -1.309 0.000 2.527 299 G HA2 -0.214 3.750 3.960 0.006 0.000 0.227 299 G HA3 -0.214 3.750 3.960 0.006 0.000 0.227 299 G C -1.327 173.498 174.900 -0.125 0.000 1.291 299 G CA -0.576 44.190 45.100 -0.557 0.000 0.904 299 G HN 0.168 nan 8.290 nan 0.000 0.577 300 D N -0.069 120.399 120.400 0.113 0.000 2.304 300 D HA 0.361 5.005 4.640 0.006 0.000 0.250 300 D C 1.394 177.732 176.300 0.062 0.000 1.107 300 D CA 0.178 54.243 54.000 0.108 0.000 0.885 300 D CB 1.727 42.572 40.800 0.075 0.000 1.192 300 D HN 0.531 nan 8.370 nan 0.000 0.436 301 V N 2.807 122.658 119.914 -0.104 0.000 2.809 301 V HA -0.194 3.930 4.120 0.006 0.000 0.256 301 V C 2.061 177.968 176.094 -0.312 0.000 1.080 301 V CA 1.932 63.959 62.300 -0.455 0.000 1.102 301 V CB -0.482 30.984 31.823 -0.596 0.000 0.705 301 V HN 0.628 nan 8.190 nan 0.000 0.475 302 E N -1.168 118.895 120.200 -0.230 0.000 2.130 302 E HA -0.325 4.029 4.350 0.006 0.000 0.196 302 E C 1.885 178.318 176.600 -0.277 0.000 0.998 302 E CA 2.034 58.309 56.400 -0.210 0.000 0.806 302 E CB -0.597 29.037 29.700 -0.109 0.000 0.738 302 E HN 0.758 nan 8.360 nan 0.000 0.459 303 H N 0.473 119.522 119.070 -0.035 0.000 2.389 303 H HA -0.007 4.553 4.556 0.007 0.000 0.299 303 H C 2.066 177.355 175.328 -0.065 0.000 1.081 303 H CA 1.758 57.790 56.048 -0.027 0.000 1.345 303 H CB -0.312 29.450 29.762 -0.001 0.000 1.393 303 H HN 0.263 nan 8.280 nan 0.000 0.520 304 T N 1.881 116.442 114.554 0.012 0.000 2.777 304 T HA -0.056 4.298 4.350 0.006 0.000 0.266 304 T C 2.181 176.794 174.700 -0.144 0.000 1.040 304 T CA 0.569 62.653 62.100 -0.027 0.000 1.141 304 T CB -0.045 68.832 68.868 0.015 0.000 0.868 304 T HN 0.099 nan 8.240 nan 0.000 0.444 305 I N 1.633 122.026 120.570 -0.294 0.000 2.226 305 I HA -0.101 4.073 4.170 0.006 0.000 0.245 305 I C 2.436 178.322 176.117 -0.385 0.000 1.100 305 I CA 1.386 62.422 61.300 -0.439 0.000 1.374 305 I CB -1.085 36.401 38.000 -0.857 0.000 1.057 305 I HN 0.239 nan 8.210 nan 0.000 0.413 306 R N 0.360 120.668 120.500 -0.320 0.000 2.096 306 R HA -0.205 4.139 4.340 0.006 0.000 0.235 306 R C 1.958 178.228 176.300 -0.050 0.000 1.127 306 R CA 1.690 57.715 56.100 -0.125 0.000 0.968 306 R CB -0.395 29.908 30.300 0.005 0.000 0.861 306 R HN 0.371 nan 8.270 nan 0.000 0.440 307 D N 0.676 121.053 120.400 -0.038 0.000 2.097 307 D HA -0.111 4.533 4.640 0.006 0.000 0.195 307 D C 1.772 178.064 176.300 -0.015 0.000 0.989 307 D CA 1.116 55.111 54.000 -0.009 0.000 0.827 307 D CB 0.057 40.859 40.800 0.004 0.000 0.966 307 D HN 0.105 nan 8.370 nan 0.000 0.456 308 I N 0.042 120.589 120.570 -0.039 0.000 2.163 308 I HA -0.225 3.949 4.170 0.006 0.000 0.240 308 I C 2.368 178.486 176.117 0.002 0.000 1.081 308 I CA 0.705 61.993 61.300 -0.019 0.000 1.353 308 I CB -0.232 37.748 38.000 -0.033 0.000 1.054 308 I HN 0.109 nan 8.210 nan 0.000 0.407 309 L N 0.347 121.556 121.223 -0.024 0.000 2.083 309 L HA -0.135 4.209 4.340 0.006 0.000 0.209 309 L C 2.669 179.552 176.870 0.022 0.000 1.083 309 L CA 1.524 56.368 54.840 0.007 0.000 0.752 309 L CB -1.251 40.805 42.059 -0.005 0.000 0.899 309 L HN 0.347 nan 8.230 nan 0.000 0.433 310 G N -0.199 108.611 108.800 0.016 0.000 2.422 310 G HA2 -0.164 3.800 3.960 0.006 0.000 0.218 310 G HA3 -0.164 3.800 3.960 0.006 0.000 0.218 310 G C 1.589 176.510 174.900 0.036 0.000 1.146 310 G CA 0.710 45.826 45.100 0.025 0.000 0.769 310 G HN 0.477 nan 8.290 nan 0.000 0.547 311 G N 1.130 109.954 108.800 0.039 0.000 2.421 311 G HA2 -0.156 3.808 3.960 0.006 0.000 0.216 311 G HA3 -0.156 3.808 3.960 0.006 0.000 0.216 311 G C 1.757 176.702 174.900 0.075 0.000 1.171 311 G CA 0.855 45.989 45.100 0.057 0.000 0.775 311 G HN 0.443 nan 8.290 nan 0.000 0.543 312 I N 0.094 120.707 120.570 0.072 0.000 2.315 312 I HA -0.090 4.084 4.170 0.006 0.000 0.248 312 I C 2.975 179.127 176.117 0.058 0.000 1.117 312 I CA 0.648 61.999 61.300 0.086 0.000 1.404 312 I CB -0.188 37.880 38.000 0.114 0.000 1.071 312 I HN 0.054 nan 8.210 nan 0.000 0.419 313 R N 0.144 120.666 120.500 0.036 0.000 2.091 313 R HA -0.184 4.160 4.340 0.006 0.000 0.238 313 R C 2.565 178.875 176.300 0.017 0.000 1.136 313 R CA 1.782 57.891 56.100 0.015 0.000 0.959 313 R CB -0.548 29.756 30.300 0.006 0.000 0.856 313 R HN 0.282 nan 8.270 nan 0.000 0.437 314 S N -0.154 115.570 115.700 0.040 0.000 2.348 314 S HA -0.150 4.324 4.470 0.006 0.000 0.221 314 S C 1.807 176.503 174.600 0.160 0.000 1.033 314 S CA 1.933 60.163 58.200 0.050 0.000 1.010 314 S CB -0.269 62.992 63.200 0.103 0.000 0.891 314 S HN 0.352 nan 8.310 nan 0.000 0.442 315 T N 1.381 116.050 114.554 0.191 0.000 2.624 315 T HA -0.196 4.158 4.350 0.006 0.000 0.268 315 T C 1.986 176.776 174.700 0.150 0.000 1.041 315 T CA 1.733 63.954 62.100 0.202 0.000 1.159 315 T CB -1.055 67.894 68.868 0.135 0.000 0.863 315 T HN 0.546 nan 8.240 nan 0.000 0.434 316 C N 1.917 121.263 119.300 0.077 0.000 2.429 316 C HA -0.099 4.365 4.460 0.006 0.000 0.277 316 C C 3.272 178.275 174.990 0.021 0.000 1.262 316 C CA 1.409 60.448 59.018 0.035 0.000 1.733 316 C CB -1.614 26.126 27.740 -0.001 0.000 2.010 316 C HN 0.838 nan 8.230 nan 0.000 0.483 317 T N -1.742 112.805 114.554 -0.013 0.000 2.833 317 T HA -0.207 4.147 4.350 0.006 0.000 0.269 317 T C 1.538 176.204 174.700 -0.057 0.000 1.054 317 T CA 1.544 63.598 62.100 -0.077 0.000 1.135 317 T CB -0.621 68.145 68.868 -0.170 0.000 0.869 317 T HN 0.518 nan 8.240 nan 0.000 0.466 318 Y N 1.748 122.049 120.300 0.001 0.000 2.314 318 Y HA 0.136 4.689 4.550 0.006 0.000 0.293 318 Y C 2.683 178.581 175.900 -0.002 0.000 1.129 318 Y CA 0.817 58.919 58.100 0.003 0.000 1.201 318 Y CB -0.090 38.376 38.460 0.010 0.000 0.999 318 Y HN 0.335 nan 8.280 nan 0.000 0.541 319 V N -3.749 116.253 119.914 0.146 0.000 3.621 319 V HA 0.514 4.638 4.120 0.006 0.000 0.285 319 V C 1.337 177.451 176.094 0.033 0.000 1.346 319 V CA 0.531 62.874 62.300 0.071 0.000 1.104 319 V CB -0.105 31.741 31.823 0.040 0.000 0.913 319 V HN 0.379 nan 8.190 nan 0.000 0.432 320 G N 0.341 109.157 108.800 0.026 0.000 2.149 320 G HA2 -0.033 3.931 3.960 0.006 0.000 0.235 320 G HA3 -0.033 3.931 3.960 0.006 0.000 0.235 320 G C 0.226 175.122 174.900 -0.007 0.000 1.018 320 G CA 0.188 45.291 45.100 0.004 0.000 0.728 320 G HN 1.766 nan 8.290 nan 0.000 0.508 321 A N -0.202 122.614 122.820 -0.007 0.000 2.269 321 A HA 0.858 5.182 4.320 0.006 0.000 0.302 321 A C 1.305 178.872 177.584 -0.028 0.000 1.266 321 A CA 0.870 52.896 52.037 -0.020 0.000 0.894 321 A CB 0.929 19.916 19.000 -0.020 0.000 1.147 321 A HN 1.715 nan 8.150 nan 0.000 0.537 322 A N 3.136 125.937 122.820 -0.033 0.000 2.119 322 A HA 0.201 4.525 4.320 0.006 0.000 0.216 322 A C 0.892 178.449 177.584 -0.046 0.000 1.152 322 A CA 0.943 52.959 52.037 -0.036 0.000 0.708 322 A CB 0.016 18.996 19.000 -0.034 0.000 0.805 322 A HN 0.716 nan 8.150 nan 0.000 0.460 323 K N -1.555 118.812 120.400 -0.055 0.000 2.469 323 K HA 0.437 4.760 4.320 0.006 0.000 0.254 323 K C -0.003 176.541 176.600 -0.093 0.000 0.939 323 K CA -0.801 55.441 56.287 -0.075 0.000 0.812 323 K CB 1.787 34.241 32.500 -0.077 0.000 1.301 323 K HN -0.032 nan 8.250 nan 0.000 0.433 324 L N 3.220 124.362 121.223 -0.134 0.000 2.127 324 L HA -0.202 4.142 4.340 0.006 0.000 0.211 324 L C 2.092 178.868 176.870 -0.156 0.000 1.089 324 L CA 1.971 56.698 54.840 -0.189 0.000 0.757 324 L CB -0.464 41.402 42.059 -0.321 0.000 0.899 324 L HN 0.734 nan 8.230 nan 0.000 0.434 325 K N -1.023 119.298 120.400 -0.132 0.000 2.281 325 K HA -0.193 4.131 4.320 0.006 0.000 0.203 325 K C 1.536 178.107 176.600 -0.049 0.000 1.046 325 K CA 1.930 58.166 56.287 -0.085 0.000 0.938 325 K CB -0.446 32.003 32.500 -0.086 0.000 0.737 325 K HN 0.489 nan 8.250 nan 0.000 0.458 326 E N 0.455 120.623 120.200 -0.052 0.000 2.442 326 E HA -0.052 4.302 4.350 0.006 0.000 0.195 326 E C 1.682 178.267 176.600 -0.025 0.000 1.030 326 E CA 0.070 56.450 56.400 -0.034 0.000 0.869 326 E CB 0.036 29.716 29.700 -0.034 0.000 0.857 326 E HN 0.205 nan 8.360 nan 0.000 0.505 327 L N 1.553 122.759 121.223 -0.028 0.000 1.989 327 L HA -0.222 4.122 4.340 0.006 0.000 0.211 327 L C 2.349 179.218 176.870 -0.003 0.000 1.071 327 L CA 2.412 57.245 54.840 -0.011 0.000 0.749 327 L CB -0.897 41.162 42.059 -0.001 0.000 0.890 327 L HN 0.081 nan 8.230 nan 0.000 0.431 328 S N -0.711 115.004 115.700 0.025 0.000 2.382 328 S HA -0.193 4.281 4.470 0.006 0.000 0.228 328 S C 2.057 176.653 174.600 -0.006 0.000 1.027 328 S CA 0.855 59.073 58.200 0.030 0.000 0.991 328 S CB -0.722 62.536 63.200 0.097 0.000 0.823 328 S HN 0.488 nan 8.310 nan 0.000 0.469 329 R N 1.331 121.830 120.500 -0.003 0.000 2.152 329 R HA 0.118 4.462 4.340 0.006 0.000 0.232 329 R C 1.978 178.263 176.300 -0.026 0.000 1.117 329 R CA 0.919 57.013 56.100 -0.010 0.000 0.981 329 R CB -0.350 29.945 30.300 -0.008 0.000 0.870 329 R HN 0.513 nan 8.270 nan 0.000 0.451 330 R N 0.017 120.497 120.500 -0.034 0.000 2.334 330 R HA 0.105 4.448 4.340 0.006 0.000 0.220 330 R C -0.029 176.228 176.300 -0.072 0.000 0.917 330 R CA 0.102 56.178 56.100 -0.039 0.000 1.073 330 R CB 0.582 30.867 30.300 -0.024 0.000 1.056 330 R HN -0.076 nan 8.270 nan 0.000 0.506 331 T N 1.132 115.612 114.554 -0.124 0.000 2.733 331 T HA 0.189 4.543 4.350 0.006 0.000 0.294 331 T C -0.209 174.313 174.700 -0.297 0.000 0.956 331 T CA 0.180 62.126 62.100 -0.257 0.000 0.987 331 T CB 1.626 70.261 68.868 -0.388 0.000 0.920 331 T HN -0.102 nan 8.240 nan 0.000 0.470 332 T N 4.845 119.248 114.554 -0.252 0.000 2.809 332 T HA 0.452 4.806 4.350 0.006 0.000 0.296 332 T C -0.393 174.218 174.700 -0.149 0.000 1.015 332 T CA -0.481 61.517 62.100 -0.170 0.000 0.954 332 T CB 0.075 68.909 68.868 -0.057 0.000 0.950 332 T HN 0.275 nan 8.240 nan 0.000 0.450 333 F N 3.333 123.308 119.950 0.042 0.000 2.429 333 F HA 0.417 4.948 4.527 0.007 0.000 0.348 333 F C 0.592 176.409 175.800 0.029 0.000 1.109 333 F CA -1.326 56.698 58.000 0.040 0.000 1.232 333 F CB 0.508 39.538 39.000 0.050 0.000 1.157 333 F HN 0.276 nan 8.300 nan 0.000 0.564 334 I N 3.595 124.320 120.570 0.258 0.000 2.378 334 I HA 0.325 4.498 4.170 0.006 0.000 0.291 334 I C 0.088 176.269 176.117 0.106 0.000 0.992 334 I CA -0.850 60.532 61.300 0.136 0.000 1.154 334 I CB 1.559 39.612 38.000 0.088 0.000 1.315 334 I HN 0.467 nan 8.210 nan 0.000 0.448 335 R N 4.044 124.585 120.500 0.068 0.000 2.389 335 R HA 0.475 4.819 4.340 0.006 0.000 0.295 335 R C -0.020 176.293 176.300 0.021 0.000 1.075 335 R CA -0.238 55.880 56.100 0.030 0.000 1.005 335 R CB 1.167 31.478 30.300 0.018 0.000 0.987 335 R HN 0.575 nan 8.270 nan 0.000 0.452 336 V N 0.000 119.920 119.914 0.010 0.000 2.409 336 V HA 0.000 4.124 4.120 0.006 0.000 0.244 336 V CA 0.000 62.305 62.300 0.008 0.000 1.235 336 V CB 0.000 31.829 31.823 0.011 0.000 1.184 336 V HN 0.000 nan 8.190 nan 0.000 0.556