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 3m0k_1_A DATA FIRST_RESID 68 DATA SEQUENCE DEPFSGAKKL RHLLENTDEL IVCPGVYDGL SARTAMELGF KSLYMTGAGT DATA SEQUENCE TASRLGQPDL AIAQLHDMRD NADMIANLDP FGPPLIADMD TGYGGPIMVA DATA SEQUENCE RTVEHYIRSG VAGAHLEDQI LTKRCXXXXX KKVVSRDEYL VRIRAAVATK DATA SEQUENCE RRLRSDFVLI ARTDALQSLG YEECIERLRA ARDEGADVGL LEGFRSKEQA DATA SEQUENCE AAAVAALAPW PLLLNSVENG HSPLITVEEA KAMGFRIMIF SFATLAPAYA DATA SEQUENCE AIRETLVRLR DHGVVGTPDG ITPVRLFEVC GLQDAMEVDN GAGG 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 68 D HA 0.000 nan 4.640 nan 0.000 0.175 68 D C 0.000 176.389 176.300 0.148 0.000 2.045 68 D CA 0.000 54.035 54.000 0.058 0.000 0.868 68 D CB 0.000 40.814 40.800 0.023 0.000 0.688 69 E N 2.971 123.234 120.200 0.105 0.000 2.319 69 E HA 0.399 4.750 4.350 0.001 0.000 0.268 69 E C -2.094 174.469 176.600 -0.063 0.000 1.050 69 E CA -1.512 54.938 56.400 0.084 0.000 0.878 69 E CB 1.039 30.764 29.700 0.041 0.000 1.066 69 E HN 0.286 nan 8.360 nan 0.000 0.406 70 P HA 0.052 nan 4.420 nan 0.000 0.272 70 P C -0.348 176.564 177.300 -0.647 0.000 1.223 70 P CA -0.222 62.243 63.100 -1.058 0.000 0.784 70 P CB 0.246 31.071 31.700 -1.458 0.000 0.923 71 F N -0.740 119.059 119.950 -0.252 0.000 3.093 71 F HA -0.193 4.334 4.527 0.001 0.000 0.287 71 F C 0.920 176.686 175.800 -0.057 0.000 0.882 71 F CA 1.183 59.106 58.000 -0.128 0.000 1.063 71 F CB -3.222 35.712 39.000 -0.110 0.000 1.097 71 F HN 0.346 nan 8.300 nan 0.000 0.604 72 S N -1.502 114.225 115.700 0.045 0.000 2.537 72 S HA 0.524 4.994 4.470 0.001 0.000 0.246 72 S C 1.785 176.425 174.600 0.068 0.000 1.036 72 S CA -0.049 58.190 58.200 0.064 0.000 1.041 72 S CB 0.451 63.673 63.200 0.037 0.000 0.799 72 S HN 0.554 nan 8.310 nan 0.000 0.456 73 G N 2.228 111.076 108.800 0.079 0.000 2.469 73 G HA2 -0.136 3.824 3.960 0.001 0.000 0.219 73 G HA3 -0.136 3.824 3.960 0.001 0.000 0.219 73 G C 1.569 176.518 174.900 0.081 0.000 1.150 73 G CA 0.770 45.914 45.100 0.075 0.000 0.763 73 G HN 0.794 nan 8.290 nan 0.000 0.561 74 A N 0.759 123.644 122.820 0.108 0.000 1.908 74 A HA -0.044 4.277 4.320 0.001 0.000 0.218 74 A C 2.326 179.966 177.584 0.093 0.000 1.181 74 A CA 2.042 54.144 52.037 0.109 0.000 0.627 74 A CB -0.369 18.742 19.000 0.185 0.000 0.818 74 A HN 0.404 nan 8.150 nan 0.000 0.445 75 K N -0.234 120.223 120.400 0.096 0.000 2.057 75 K HA -0.121 4.200 4.320 0.001 0.000 0.206 75 K C 2.064 178.725 176.600 0.101 0.000 1.050 75 K CA 1.557 57.900 56.287 0.094 0.000 0.935 75 K CB -0.168 32.380 32.500 0.080 0.000 0.715 75 K HN 0.439 nan 8.250 nan 0.000 0.439 76 K N 0.646 121.094 120.400 0.080 0.000 2.057 76 K HA -0.132 4.188 4.320 0.001 0.000 0.206 76 K C 2.100 178.765 176.600 0.108 0.000 1.050 76 K CA 0.868 57.201 56.287 0.078 0.000 0.935 76 K CB -0.146 32.386 32.500 0.053 0.000 0.715 76 K HN 0.007 nan 8.250 nan 0.000 0.439 77 L N 1.485 122.757 121.223 0.082 0.000 2.027 77 L HA -0.116 4.224 4.340 0.001 0.000 0.206 77 L C 2.354 179.265 176.870 0.068 0.000 1.074 77 L CA 1.619 56.498 54.840 0.065 0.000 0.745 77 L CB -0.461 41.614 42.059 0.028 0.000 0.898 77 L HN -0.036 nan 8.230 nan 0.000 0.433 78 R N -1.148 119.395 120.500 0.071 0.000 2.091 78 R HA -0.249 4.092 4.340 0.001 0.000 0.238 78 R C 2.593 178.942 176.300 0.082 0.000 1.136 78 R CA 1.974 58.114 56.100 0.066 0.000 0.959 78 R CB -0.930 29.416 30.300 0.077 0.000 0.856 78 R HN 0.660 nan 8.270 nan 0.000 0.437 79 H N 0.328 119.416 119.070 0.030 0.000 2.321 79 H HA -0.085 4.471 4.556 0.001 0.000 0.300 79 H C 1.873 177.217 175.328 0.026 0.000 1.087 79 H CA 2.079 58.145 56.048 0.029 0.000 1.319 79 H CB -0.108 29.673 29.762 0.032 0.000 1.379 79 H HN 0.282 nan 8.280 nan 0.000 0.501 80 L N 0.111 121.434 121.223 0.166 0.000 2.079 80 L HA -0.213 4.127 4.340 0.001 0.000 0.210 80 L C 2.829 179.701 176.870 0.003 0.000 1.081 80 L CA 0.837 55.733 54.840 0.095 0.000 0.752 80 L CB -0.346 41.778 42.059 0.108 0.000 0.896 80 L HN 0.226 nan 8.230 nan 0.000 0.433 81 L N -0.448 120.775 121.223 -0.001 0.000 2.044 81 L HA -0.148 4.193 4.340 0.001 0.000 0.205 81 L C 2.315 179.160 176.870 -0.042 0.000 1.075 81 L CA 1.787 56.615 54.840 -0.020 0.000 0.747 81 L CB -0.267 41.781 42.059 -0.018 0.000 0.903 81 L HN 0.177 nan 8.230 nan 0.000 0.435 82 E N -1.265 118.898 120.200 -0.061 0.000 2.276 82 E HA 0.001 4.352 4.350 0.001 0.000 0.193 82 E C 0.841 177.371 176.600 -0.118 0.000 0.983 82 E CA 0.436 56.797 56.400 -0.065 0.000 0.861 82 E CB 0.147 29.825 29.700 -0.037 0.000 0.817 82 E HN 0.444 nan 8.360 nan 0.000 0.485 83 N N 0.533 119.092 118.700 -0.235 0.000 2.205 83 N HA 0.011 4.751 4.740 0.001 0.000 0.201 83 N C -0.019 175.367 175.510 -0.207 0.000 1.128 83 N CA 0.431 53.291 53.050 -0.316 0.000 0.867 83 N CB 1.215 39.242 38.487 -0.766 0.000 0.996 83 N HN 0.130 nan 8.380 nan 0.000 0.503 84 T N -3.388 111.091 114.554 -0.125 0.000 2.841 84 T HA 0.381 4.732 4.350 0.001 0.000 0.296 84 T C -0.669 174.016 174.700 -0.025 0.000 1.166 84 T CA -0.665 61.405 62.100 -0.049 0.000 1.007 84 T CB 2.280 71.142 68.868 -0.010 0.000 1.253 84 T HN -0.237 nan 8.240 nan 0.000 0.511 85 D N 0.126 120.523 120.400 -0.006 0.000 2.431 85 D HA 0.176 4.817 4.640 0.001 0.000 0.213 85 D C 0.007 176.316 176.300 0.016 0.000 1.130 85 D CA -0.105 53.896 54.000 0.002 0.000 0.834 85 D CB 0.699 41.500 40.800 0.002 0.000 0.985 85 D HN 0.625 nan 8.370 nan 0.000 0.504 86 E N 0.993 121.206 120.200 0.023 0.000 2.398 86 E HA 0.105 4.456 4.350 0.001 0.000 0.263 86 E C -0.030 176.599 176.600 0.048 0.000 1.046 86 E CA -0.480 55.942 56.400 0.037 0.000 0.908 86 E CB 1.398 31.123 29.700 0.042 0.000 0.963 86 E HN -0.027 nan 8.360 nan 0.000 0.431 87 L N 4.196 125.456 121.223 0.063 0.000 2.418 87 L HA 0.156 4.497 4.340 0.001 0.000 0.274 87 L C -0.689 176.236 176.870 0.092 0.000 1.135 87 L CA 0.438 55.328 54.840 0.083 0.000 0.870 87 L CB 0.168 42.287 42.059 0.101 0.000 1.154 87 L HN 0.394 nan 8.230 nan 0.000 0.462 88 I N 6.412 127.035 120.570 0.088 0.000 2.308 88 I HA 0.155 4.325 4.170 0.001 0.000 0.293 88 I C -0.321 175.880 176.117 0.141 0.000 1.078 88 I CA -0.381 60.981 61.300 0.102 0.000 1.292 88 I CB 0.746 38.793 38.000 0.078 0.000 1.423 88 I HN 0.278 nan 8.210 nan 0.000 0.493 89 V N 6.529 126.560 119.914 0.196 0.000 2.385 89 V HA 0.164 4.285 4.120 0.001 0.000 0.269 89 V C -0.147 176.131 176.094 0.307 0.000 1.043 89 V CA -0.297 62.182 62.300 0.297 0.000 0.906 89 V CB 0.990 33.005 31.823 0.319 0.000 0.995 89 V HN 0.804 nan 8.190 nan 0.000 0.467 90 C N 8.272 127.747 119.300 0.292 0.000 2.335 90 C HA 0.419 4.879 4.460 0.001 0.000 0.318 90 C C -2.185 172.931 174.990 0.210 0.000 1.150 90 C CA -1.533 57.610 59.018 0.208 0.000 1.466 90 C CB 0.850 28.700 27.740 0.183 0.000 2.024 90 C HN 0.625 nan 8.230 nan 0.000 0.429 91 P HA 0.163 nan 4.420 nan 0.000 0.271 91 P C 0.187 177.525 177.300 0.062 0.000 1.216 91 P CA 0.730 63.741 63.100 -0.148 0.000 0.771 91 P CB 0.781 32.075 31.700 -0.678 0.000 0.864 92 G N 2.549 111.463 108.800 0.190 0.000 2.360 92 G HA2 0.457 4.418 3.960 0.001 0.000 0.279 92 G HA3 0.457 4.418 3.960 0.001 0.000 0.279 92 G C 0.062 175.009 174.900 0.078 0.000 1.189 92 G CA -0.359 44.880 45.100 0.233 0.000 0.941 92 G HN 0.477 nan 8.290 nan 0.000 0.445 93 V N 1.502 121.412 119.914 -0.007 0.000 3.019 93 V HA 0.812 4.932 4.120 0.001 0.000 0.317 93 V C 0.148 176.232 176.094 -0.017 0.000 1.094 93 V CA -0.976 61.304 62.300 -0.033 0.000 1.000 93 V CB 1.671 33.425 31.823 -0.114 0.000 1.060 93 V HN 0.925 nan 8.190 nan 0.000 0.443 94 Y N -0.228 120.005 120.300 -0.111 0.000 2.648 94 Y HA 0.594 5.144 4.550 0.001 0.000 0.270 94 Y C -0.210 175.643 175.900 -0.079 0.000 1.043 94 Y CA -0.093 57.938 58.100 -0.115 0.000 1.238 94 Y CB 0.160 38.554 38.460 -0.111 0.000 1.385 94 Y HN 0.790 nan 8.280 nan 0.000 0.569 95 D N -0.519 119.583 120.400 -0.497 0.000 2.838 95 D HA 0.265 4.906 4.640 0.001 0.000 0.334 95 D C 1.085 177.221 176.300 -0.274 0.000 1.315 95 D CA -0.178 53.628 54.000 -0.323 0.000 0.917 95 D CB 0.792 41.398 40.800 -0.323 0.000 1.435 95 D HN 0.043 nan 8.370 nan 0.000 0.517 96 G N -0.355 108.342 108.800 -0.171 0.000 2.408 96 G HA2 -0.112 3.848 3.960 0.001 0.000 0.217 96 G HA3 -0.112 3.848 3.960 0.001 0.000 0.217 96 G C 1.344 176.171 174.900 -0.122 0.000 1.150 96 G CA 1.129 46.160 45.100 -0.114 0.000 0.776 96 G HN 0.329 nan 8.290 nan 0.000 0.542 97 L N 1.833 122.966 121.223 -0.151 0.000 2.044 97 L HA -0.006 4.334 4.340 0.001 0.000 0.205 97 L C 3.141 179.917 176.870 -0.156 0.000 1.075 97 L CA 2.538 57.306 54.840 -0.120 0.000 0.747 97 L CB -0.689 41.313 42.059 -0.095 0.000 0.903 97 L HN 0.314 nan 8.230 nan 0.000 0.435 98 S N -0.292 115.230 115.700 -0.297 0.000 2.368 98 S HA -0.144 4.326 4.470 0.001 0.000 0.225 98 S C 2.131 176.629 174.600 -0.170 0.000 1.030 98 S CA 0.930 58.972 58.200 -0.263 0.000 0.999 98 S CB -1.156 61.763 63.200 -0.469 0.000 0.844 98 S HN 0.511 nan 8.310 nan 0.000 0.459 99 A N 2.589 125.302 122.820 -0.178 0.000 1.902 99 A HA -0.019 4.302 4.320 0.001 0.000 0.217 99 A C 2.382 179.934 177.584 -0.053 0.000 1.181 99 A CA 1.138 53.112 52.037 -0.105 0.000 0.623 99 A CB -0.543 18.396 19.000 -0.101 0.000 0.818 99 A HN 0.382 nan 8.150 nan 0.000 0.443 100 R N -0.411 120.059 120.500 -0.050 0.000 2.096 100 R HA -0.079 4.261 4.340 0.001 0.000 0.235 100 R C 2.151 178.454 176.300 0.005 0.000 1.127 100 R CA 1.808 57.900 56.100 -0.013 0.000 0.968 100 R CB -1.364 28.931 30.300 -0.008 0.000 0.861 100 R HN 0.598 nan 8.270 nan 0.000 0.440 101 T N 1.066 115.615 114.554 -0.009 0.000 2.777 101 T HA -0.065 4.286 4.350 0.001 0.000 0.266 101 T C 1.939 176.675 174.700 0.061 0.000 1.040 101 T CA 1.384 63.494 62.100 0.017 0.000 1.141 101 T CB -0.210 68.659 68.868 0.001 0.000 0.868 101 T HN 0.333 nan 8.240 nan 0.000 0.444 102 A N 1.456 124.296 122.820 0.033 0.000 1.940 102 A HA -0.078 4.242 4.320 0.001 0.000 0.219 102 A C 2.312 180.025 177.584 0.215 0.000 1.176 102 A CA 1.595 53.688 52.037 0.093 0.000 0.631 102 A CB -0.704 18.246 19.000 -0.084 0.000 0.814 102 A HN 0.476 nan 8.150 nan 0.000 0.446 103 M N -1.162 118.504 119.600 0.111 0.000 2.132 103 M HA -0.121 4.359 4.480 0.001 0.000 0.263 103 M C 2.145 178.498 176.300 0.089 0.000 1.065 103 M CA 1.726 57.087 55.300 0.102 0.000 1.122 103 M CB -0.366 32.270 32.600 0.060 0.000 1.365 103 M HN 0.596 nan 8.290 nan 0.000 0.411 104 E N 1.161 121.405 120.200 0.074 0.000 2.118 104 E HA -0.202 4.148 4.350 0.001 0.000 0.195 104 E C 1.631 178.263 176.600 0.054 0.000 0.992 104 E CA 1.148 57.580 56.400 0.053 0.000 0.804 104 E CB -0.042 29.684 29.700 0.044 0.000 0.741 104 E HN 0.529 nan 8.360 nan 0.000 0.458 105 L N -0.862 120.420 121.223 0.097 0.000 2.591 105 L HA 0.195 4.536 4.340 0.001 0.000 0.228 105 L C 1.365 178.203 176.870 -0.053 0.000 1.133 105 L CA 0.410 55.282 54.840 0.054 0.000 0.880 105 L CB 0.364 42.515 42.059 0.153 0.000 1.033 105 L HN 0.385 nan 8.230 nan 0.000 0.450 106 G N -0.243 108.565 108.800 0.013 0.000 2.132 106 G HA2 -0.284 3.676 3.960 0.001 0.000 0.234 106 G HA3 -0.284 3.676 3.960 0.001 0.000 0.234 106 G C 0.129 174.984 174.900 -0.075 0.000 0.989 106 G CA -0.564 44.511 45.100 -0.042 0.000 0.676 106 G HN 0.140 nan 8.290 nan 0.000 0.522 107 F N 0.597 120.552 119.950 0.008 0.000 2.602 107 F HA 0.288 4.815 4.527 0.001 0.000 0.367 107 F C 1.890 177.706 175.800 0.027 0.000 1.126 107 F CA 0.796 58.806 58.000 0.017 0.000 1.321 107 F CB 0.658 39.670 39.000 0.019 0.000 1.094 107 F HN -0.022 nan 8.300 nan 0.000 0.594 108 K N 0.473 120.989 120.400 0.192 0.000 2.400 108 K HA 0.089 4.409 4.320 0.001 0.000 0.194 108 K C 0.196 176.878 176.600 0.137 0.000 1.033 108 K CA 0.399 56.761 56.287 0.125 0.000 1.021 108 K CB 0.330 32.884 32.500 0.091 0.000 0.808 108 K HN 0.486 nan 8.250 nan 0.000 0.505 109 S N 0.058 115.865 115.700 0.178 0.000 2.543 109 S HA 0.493 4.963 4.470 0.001 0.000 0.274 109 S C -2.017 172.670 174.600 0.144 0.000 1.149 109 S CA -0.855 57.429 58.200 0.140 0.000 0.866 109 S CB 0.861 64.135 63.200 0.124 0.000 1.111 109 S HN -0.040 nan 8.310 nan 0.000 0.457 110 L N 3.211 124.498 121.223 0.108 0.000 2.319 110 L HA 0.690 5.030 4.340 0.001 0.000 0.267 110 L C -1.014 175.944 176.870 0.146 0.000 1.011 110 L CA -0.555 54.335 54.840 0.083 0.000 0.818 110 L CB 1.625 43.702 42.059 0.029 0.000 1.316 110 L HN 0.768 nan 8.230 nan 0.000 0.432 111 Y N 2.150 122.454 120.300 0.006 0.000 2.350 111 Y HA 0.593 5.143 4.550 -0.000 0.000 0.338 111 Y C -0.656 175.251 175.900 0.012 0.000 0.961 111 Y CA -1.183 56.932 58.100 0.025 0.000 1.100 111 Y CB 1.662 40.154 38.460 0.053 0.000 1.179 111 Y HN 0.594 nan 8.280 nan 0.000 0.454 112 M N 7.033 126.233 119.600 -0.667 0.000 2.063 112 M HA 0.225 4.705 4.480 0.001 0.000 0.348 112 M C -0.364 175.343 176.300 -0.988 0.000 1.180 112 M CA -0.308 54.623 55.300 -0.615 0.000 1.059 112 M CB 0.555 32.959 32.600 -0.326 0.000 1.544 112 M HN 0.889 nan 8.290 nan 0.000 0.447 113 T N 3.137 117.246 114.554 -0.742 0.000 2.901 113 T HA 0.298 4.648 4.350 0.001 0.000 0.301 113 T C 1.236 175.816 174.700 -0.200 0.000 1.012 113 T CA 0.357 62.195 62.100 -0.436 0.000 1.135 113 T CB 1.017 69.735 68.868 -0.250 0.000 0.936 113 T HN 0.882 nan 8.240 nan 0.000 0.539 114 G N 3.179 111.942 108.800 -0.061 0.000 2.402 114 G HA2 0.009 3.970 3.960 0.001 0.000 0.216 114 G HA3 0.009 3.970 3.960 0.001 0.000 0.216 114 G C 1.804 176.695 174.900 -0.014 0.000 1.162 114 G CA 0.735 45.843 45.100 0.013 0.000 0.777 114 G HN 0.977 nan 8.290 nan 0.000 0.539 115 A N 0.955 123.746 122.820 -0.048 0.000 1.883 115 A HA 0.109 4.429 4.320 0.001 0.000 0.217 115 A C 2.696 180.184 177.584 -0.161 0.000 1.186 115 A CA 2.231 54.220 52.037 -0.079 0.000 0.624 115 A CB -1.116 17.828 19.000 -0.095 0.000 0.822 115 A HN 0.529 nan 8.150 nan 0.000 0.444 116 G N -1.389 107.250 108.800 -0.267 0.000 2.402 116 G HA2 -0.119 3.841 3.960 0.001 0.000 0.216 116 G HA3 -0.119 3.841 3.960 0.001 0.000 0.216 116 G C 1.567 176.416 174.900 -0.085 0.000 1.162 116 G CA 1.598 46.539 45.100 -0.265 0.000 0.777 116 G HN 0.429 nan 8.290 nan 0.000 0.539 117 T N 1.100 115.638 114.554 -0.027 0.000 2.720 117 T HA -0.128 4.223 4.350 0.001 0.000 0.268 117 T C 2.655 177.363 174.700 0.013 0.000 1.037 117 T CA 1.844 63.955 62.100 0.018 0.000 1.144 117 T CB -0.497 68.366 68.868 -0.008 0.000 0.864 117 T HN 0.310 nan 8.240 nan 0.000 0.444 118 T N 1.948 116.500 114.554 -0.004 0.000 2.777 118 T HA 0.013 4.364 4.350 0.001 0.000 0.266 118 T C 2.424 177.122 174.700 -0.003 0.000 1.040 118 T CA 1.102 63.205 62.100 0.006 0.000 1.141 118 T CB -0.547 68.331 68.868 0.016 0.000 0.868 118 T HN 0.427 nan 8.240 nan 0.000 0.444 119 A N 0.971 123.771 122.820 -0.034 0.000 1.877 119 A HA -0.087 4.234 4.320 0.001 0.000 0.216 119 A C 2.570 180.142 177.584 -0.021 0.000 1.186 119 A CA 2.159 54.168 52.037 -0.046 0.000 0.620 119 A CB -0.951 17.984 19.000 -0.108 0.000 0.822 119 A HN 0.449 nan 8.150 nan 0.000 0.443 120 S N -1.096 114.605 115.700 0.001 0.000 2.356 120 S HA -0.046 4.425 4.470 0.001 0.000 0.219 120 S C 2.169 176.819 174.600 0.083 0.000 1.036 120 S CA 0.905 59.161 58.200 0.093 0.000 0.965 120 S CB -0.261 63.121 63.200 0.303 0.000 0.864 120 S HN 0.573 nan 8.310 nan 0.000 0.471 121 R N 0.006 120.546 120.500 0.068 0.000 2.153 121 R HA 0.219 4.560 4.340 0.001 0.000 0.218 121 R C 1.515 177.837 176.300 0.035 0.000 1.072 121 R CA 0.975 57.104 56.100 0.049 0.000 0.990 121 R CB -0.064 30.259 30.300 0.039 0.000 0.889 121 R HN 0.410 nan 8.270 nan 0.000 0.452 122 L N -1.945 119.295 121.223 0.028 0.000 2.878 122 L HA 0.316 4.657 4.340 0.001 0.000 0.253 122 L C 0.875 177.756 176.870 0.018 0.000 1.135 122 L CA 0.138 54.990 54.840 0.020 0.000 0.943 122 L CB 0.839 42.908 42.059 0.016 0.000 1.307 122 L HN 0.293 nan 8.230 nan 0.000 0.545 123 G N 1.100 109.910 108.800 0.018 0.000 2.221 123 G HA2 -0.217 3.744 3.960 0.001 0.000 0.265 123 G HA3 -0.217 3.744 3.960 0.001 0.000 0.265 123 G C 0.041 174.946 174.900 0.009 0.000 1.041 123 G CA 0.208 45.317 45.100 0.015 0.000 0.807 123 G HN 0.328 nan 8.290 nan 0.000 0.502 124 Q N -0.649 119.155 119.800 0.007 0.000 2.458 124 Q HA 0.571 4.911 4.340 0.001 0.000 0.282 124 Q C -2.441 173.564 176.000 0.008 0.000 1.106 124 Q CA -1.735 54.072 55.803 0.008 0.000 0.814 124 Q CB 2.520 31.266 28.738 0.013 0.000 1.425 124 Q HN 0.286 nan 8.270 nan 0.000 0.437 125 P HA 0.057 nan 4.420 nan 0.000 0.276 125 P C -0.481 176.841 177.300 0.036 0.000 1.252 125 P CA -0.244 62.869 63.100 0.021 0.000 0.802 125 P CB 0.621 32.332 31.700 0.018 0.000 1.035 126 D N 0.996 121.429 120.400 0.054 0.000 2.600 126 D HA 0.135 4.776 4.640 0.001 0.000 0.226 126 D C -0.130 176.209 176.300 0.065 0.000 1.119 126 D CA 0.218 54.259 54.000 0.068 0.000 1.051 126 D CB -1.240 39.619 40.800 0.099 0.000 1.106 126 D HN 0.205 nan 8.370 nan 0.000 0.491 127 L N 1.503 122.759 121.223 0.054 0.000 3.083 127 L HA 0.405 4.745 4.340 0.001 0.000 0.286 127 L C 0.837 177.739 176.870 0.054 0.000 1.307 127 L CA -0.674 54.195 54.840 0.048 0.000 0.897 127 L CB 0.228 42.309 42.059 0.035 0.000 1.306 127 L HN 0.295 nan 8.230 nan 0.000 0.569 128 A N -0.142 122.721 122.820 0.073 0.000 2.869 128 A HA -0.226 4.095 4.320 0.001 0.000 0.280 128 A C 1.087 178.718 177.584 0.078 0.000 1.458 128 A CA 1.327 53.419 52.037 0.091 0.000 0.776 128 A CB -2.054 16.992 19.000 0.077 0.000 1.028 128 A HN 0.581 nan 8.150 nan 0.000 0.547 129 I N -0.703 119.905 120.570 0.063 0.000 2.628 129 I HA 0.142 4.312 4.170 0.001 0.000 0.255 129 I C 1.665 177.801 176.117 0.032 0.000 1.119 129 I CA 0.767 62.091 61.300 0.041 0.000 1.448 129 I CB -0.106 37.912 38.000 0.030 0.000 1.133 129 I HN 0.664 nan 8.210 nan 0.000 0.438 130 A N 1.649 124.492 122.820 0.038 0.000 2.477 130 A HA 0.298 4.618 4.320 0.001 0.000 0.246 130 A C -0.058 177.512 177.584 -0.023 0.000 1.078 130 A CA 0.195 52.238 52.037 0.010 0.000 0.770 130 A CB 0.225 19.238 19.000 0.022 0.000 1.011 130 A HN 0.357 nan 8.150 nan 0.000 0.494 131 Q N 0.627 120.345 119.800 -0.136 0.000 2.962 131 Q HA 0.355 4.695 4.340 0.001 0.000 0.282 131 Q C 0.808 176.413 176.000 -0.658 0.000 1.058 131 Q CA -1.110 54.499 55.803 -0.323 0.000 0.854 131 Q CB 0.538 29.199 28.738 -0.129 0.000 1.441 131 Q HN 0.599 nan 8.270 nan 0.000 0.497 132 L N 1.110 121.856 121.223 -0.795 0.000 2.021 132 L HA -0.264 4.077 4.340 0.001 0.000 0.215 132 L C 2.288 179.015 176.870 -0.239 0.000 1.074 132 L CA 2.207 56.671 54.840 -0.627 0.000 0.760 132 L CB -0.856 41.016 42.059 -0.311 0.000 0.889 132 L HN 0.732 nan 8.230 nan 0.000 0.433 133 H N -0.218 118.734 119.070 -0.197 0.000 2.319 133 H HA -0.160 4.397 4.556 0.000 0.000 0.299 133 H C 1.733 177.014 175.328 -0.078 0.000 1.092 133 H CA 2.117 58.108 56.048 -0.094 0.000 1.302 133 H CB -0.043 29.678 29.762 -0.069 0.000 1.373 133 H HN 0.512 nan 8.280 nan 0.000 0.497 134 D N 0.263 120.705 120.400 0.070 0.000 2.097 134 D HA -0.153 4.488 4.640 0.001 0.000 0.195 134 D C 2.390 178.663 176.300 -0.046 0.000 0.989 134 D CA 0.830 54.850 54.000 0.033 0.000 0.827 134 D CB 0.030 40.840 40.800 0.016 0.000 0.966 134 D HN 0.354 nan 8.370 nan 0.000 0.456 135 M N 0.626 120.178 119.600 -0.080 0.000 2.099 135 M HA -0.091 4.390 4.480 0.001 0.000 0.262 135 M C 2.250 178.538 176.300 -0.021 0.000 1.067 135 M CA 0.988 56.276 55.300 -0.020 0.000 1.124 135 M CB -0.962 31.663 32.600 0.042 0.000 1.353 135 M HN -0.019 nan 8.290 nan 0.000 0.410 136 R N 0.474 120.984 120.500 0.018 0.000 2.081 136 R HA -0.174 4.166 4.340 0.001 0.000 0.235 136 R C 1.544 177.763 176.300 -0.134 0.000 1.131 136 R CA 1.840 57.935 56.100 -0.008 0.000 0.960 136 R CB -0.238 30.114 30.300 0.086 0.000 0.856 136 R HN 0.262 nan 8.270 nan 0.000 0.436 137 D N 0.178 120.470 120.400 -0.180 0.000 2.123 137 D HA -0.153 4.487 4.640 0.001 0.000 0.196 137 D C 1.612 177.839 176.300 -0.121 0.000 0.992 137 D CA 1.170 55.065 54.000 -0.176 0.000 0.833 137 D CB -0.410 40.271 40.800 -0.199 0.000 0.954 137 D HN 0.198 nan 8.370 nan 0.000 0.455 138 N N -0.137 118.500 118.700 -0.105 0.000 2.142 138 N HA -0.058 4.683 4.740 0.001 0.000 0.186 138 N C 1.506 176.937 175.510 -0.133 0.000 1.023 138 N CA 1.452 54.445 53.050 -0.095 0.000 0.852 138 N CB -0.231 38.212 38.487 -0.073 0.000 0.998 138 N HN 0.111 nan 8.380 nan 0.000 0.424 139 A N -0.058 122.647 122.820 -0.192 0.000 1.898 139 A HA -0.137 4.184 4.320 0.001 0.000 0.216 139 A C 2.012 179.480 177.584 -0.193 0.000 1.181 139 A CA 1.899 53.784 52.037 -0.253 0.000 0.620 139 A CB -0.913 17.790 19.000 -0.496 0.000 0.819 139 A HN 0.485 nan 8.150 nan 0.000 0.442 140 D N -1.080 119.214 120.400 -0.175 0.000 2.097 140 D HA -0.207 4.433 4.640 0.001 0.000 0.195 140 D C 1.939 178.182 176.300 -0.095 0.000 0.989 140 D CA 1.726 55.648 54.000 -0.130 0.000 0.827 140 D CB -0.154 40.570 40.800 -0.126 0.000 0.966 140 D HN 0.298 nan 8.370 nan 0.000 0.456 141 M N 0.261 119.807 119.600 -0.091 0.000 2.065 141 M HA -0.155 4.325 4.480 0.001 0.000 0.259 141 M C 2.081 178.347 176.300 -0.057 0.000 1.069 141 M CA 1.500 56.760 55.300 -0.066 0.000 1.110 141 M CB -0.510 32.052 32.600 -0.063 0.000 1.328 141 M HN 0.209 nan 8.290 nan 0.000 0.405 142 I N 0.461 120.985 120.570 -0.076 0.000 2.202 142 I HA -0.219 3.952 4.170 0.001 0.000 0.242 142 I C 2.589 178.680 176.117 -0.042 0.000 1.091 142 I CA 1.138 62.398 61.300 -0.068 0.000 1.368 142 I CB -0.700 37.244 38.000 -0.093 0.000 1.058 142 I HN 0.336 nan 8.210 nan 0.000 0.410 143 A N 0.595 123.387 122.820 -0.047 0.000 2.024 143 A HA -0.176 4.145 4.320 0.001 0.000 0.220 143 A C 1.763 179.363 177.584 0.027 0.000 1.164 143 A CA 1.766 53.796 52.037 -0.012 0.000 0.643 143 A CB -0.470 18.520 19.000 -0.018 0.000 0.806 143 A HN 0.490 nan 8.150 nan 0.000 0.451 144 N N -0.724 117.991 118.700 0.026 0.000 2.204 144 N HA 0.221 4.961 4.740 0.001 0.000 0.219 144 N C 1.067 176.611 175.510 0.057 0.000 1.151 144 N CA -0.038 53.060 53.050 0.080 0.000 0.867 144 N CB 0.356 38.895 38.487 0.087 0.000 1.043 144 N HN 0.416 nan 8.380 nan 0.000 0.516 145 L N 0.068 121.306 121.223 0.025 0.000 2.079 145 L HA -0.111 4.230 4.340 0.001 0.000 0.210 145 L C 0.445 177.335 176.870 0.033 0.000 1.081 145 L CA 1.324 56.177 54.840 0.021 0.000 0.752 145 L CB -0.114 41.950 42.059 0.008 0.000 0.896 145 L HN 0.035 nan 8.230 nan 0.000 0.433 146 D N -1.436 118.983 120.400 0.031 0.000 2.505 146 D HA 0.207 4.848 4.640 0.001 0.000 0.250 146 D C -1.965 174.311 176.300 -0.040 0.000 1.164 146 D CA -2.252 51.768 54.000 0.033 0.000 0.870 146 D CB 1.809 42.646 40.800 0.061 0.000 1.160 146 D HN -0.245 nan 8.370 nan 0.000 0.549 147 P HA -0.013 nan 4.420 nan 0.000 0.221 147 P C 0.377 177.211 177.300 -0.777 0.000 1.145 147 P CA 0.902 63.628 63.100 -0.623 0.000 0.795 147 P CB 0.020 31.068 31.700 -1.087 0.000 0.775 148 F N -1.827 118.028 119.950 -0.159 0.000 2.668 148 F HA 0.376 4.903 4.527 0.001 0.000 0.301 148 F C 1.712 177.477 175.800 -0.058 0.000 1.106 148 F CA -0.568 57.361 58.000 -0.118 0.000 1.289 148 F CB -0.315 38.621 39.000 -0.108 0.000 1.006 148 F HN -0.187 nan 8.300 nan 0.000 0.535 149 G N 0.937 109.777 108.800 0.068 0.000 2.510 149 G HA2 0.385 4.345 3.960 0.001 0.000 0.280 149 G HA3 0.385 4.345 3.960 0.001 0.000 0.280 149 G C -2.397 172.538 174.900 0.057 0.000 1.386 149 G CA -1.232 43.908 45.100 0.067 0.000 1.047 149 G HN -0.132 nan 8.290 nan 0.000 0.527 150 P HA 0.226 nan 4.420 nan 0.000 0.271 150 P C -2.505 174.832 177.300 0.061 0.000 1.218 150 P CA -0.968 62.173 63.100 0.069 0.000 0.780 150 P CB 0.714 32.467 31.700 0.088 0.000 0.901 151 P HA 0.115 nan 4.420 nan 0.000 0.269 151 P C -0.667 176.667 177.300 0.056 0.000 1.215 151 P CA -0.057 63.078 63.100 0.058 0.000 0.780 151 P CB 0.458 32.194 31.700 0.059 0.000 0.898 152 L N 3.139 124.388 121.223 0.043 0.000 2.325 152 L HA 0.452 4.793 4.340 0.001 0.000 0.281 152 L C -0.529 176.364 176.870 0.039 0.000 1.004 152 L CA -0.614 54.245 54.840 0.033 0.000 0.823 152 L CB 0.686 42.740 42.059 -0.007 0.000 1.236 152 L HN 0.218 nan 8.230 nan 0.000 0.415 153 I N 5.099 125.722 120.570 0.088 0.000 2.342 153 I HA 0.606 4.777 4.170 0.001 0.000 0.291 153 I C 0.134 176.347 176.117 0.160 0.000 1.010 153 I CA -0.271 61.108 61.300 0.132 0.000 1.308 153 I CB 1.460 39.587 38.000 0.212 0.000 1.400 153 I HN 0.797 nan 8.210 nan 0.000 0.488 154 A N 4.998 127.884 122.820 0.110 0.000 2.355 154 A HA 0.389 4.709 4.320 0.001 0.000 0.317 154 A C -0.686 176.932 177.584 0.057 0.000 1.094 154 A CA -0.678 51.365 52.037 0.010 0.000 0.764 154 A CB 1.171 20.096 19.000 -0.125 0.000 1.230 154 A HN 0.662 nan 8.150 nan 0.000 0.448 155 D N 1.980 122.318 120.400 -0.103 0.000 2.533 155 D HA 0.127 4.767 4.640 0.001 0.000 0.236 155 D C 0.821 177.145 176.300 0.041 0.000 1.137 155 D CA 0.607 54.422 54.000 -0.308 0.000 0.867 155 D CB 0.373 41.149 40.800 -0.040 0.000 1.170 155 D HN 0.519 nan 8.370 nan 0.000 0.474 156 M N 0.399 119.961 119.600 -0.064 0.000 2.504 156 M HA 0.246 4.726 4.480 0.001 0.000 0.370 156 M C 0.178 176.336 176.300 -0.237 0.000 1.110 156 M CA -0.675 54.627 55.300 0.002 0.000 0.938 156 M CB 0.627 33.123 32.600 -0.172 0.000 1.460 156 M HN 0.101 nan 8.290 nan 0.000 0.535 157 D N 1.842 122.181 120.400 -0.101 0.000 3.608 157 D HA -0.259 4.382 4.640 0.001 0.000 0.152 157 D C 0.762 176.945 176.300 -0.194 0.000 0.971 157 D CA 3.042 56.970 54.000 -0.120 0.000 1.072 157 D CB -0.888 39.817 40.800 -0.159 0.000 0.507 157 D HN 0.593 nan 8.370 nan 0.000 0.520 158 T N -1.896 112.465 114.554 -0.323 0.000 3.086 158 T HA 0.457 4.807 4.350 0.001 0.000 0.250 158 T C 1.369 175.886 174.700 -0.305 0.000 1.074 158 T CA 1.151 63.125 62.100 -0.211 0.000 0.988 158 T CB 0.716 69.514 68.868 -0.117 0.000 0.988 158 T HN 1.129 nan 8.240 nan 0.000 0.530 159 G N 1.288 109.716 108.800 -0.619 0.000 2.175 159 G HA2 -0.291 3.670 3.960 0.001 0.000 0.244 159 G HA3 -0.291 3.670 3.960 0.001 0.000 0.244 159 G C 0.413 175.092 174.900 -0.369 0.000 0.982 159 G CA -0.047 44.762 45.100 -0.484 0.000 0.641 159 G HN 0.629 nan 8.290 nan 0.000 0.527 160 Y N -1.998 118.281 120.300 -0.035 0.000 4.490 160 Y HA 0.005 4.556 4.550 0.002 0.000 0.233 160 Y C 1.601 177.485 175.900 -0.028 0.000 1.101 160 Y CA 1.729 59.811 58.100 -0.030 0.000 2.010 160 Y CB -1.625 36.809 38.460 -0.042 0.000 1.622 160 Y HN 1.981 nan 8.280 nan 0.000 0.675 161 G N -1.825 106.988 108.800 0.022 0.000 2.368 161 G HA2 0.508 4.469 3.960 0.001 0.000 0.269 161 G HA3 0.508 4.469 3.960 0.001 0.000 0.269 161 G C 0.203 175.098 174.900 -0.007 0.000 1.291 161 G CA -0.131 44.981 45.100 0.019 0.000 0.903 161 G HN 0.724 nan 8.290 nan 0.000 0.483 162 G N -0.263 108.535 108.800 -0.004 0.000 2.570 162 G HA2 0.502 4.462 3.960 0.001 0.000 0.276 162 G HA3 0.502 4.462 3.960 0.001 0.000 0.276 162 G C -0.777 174.111 174.900 -0.019 0.000 1.346 162 G CA 0.161 45.255 45.100 -0.010 0.000 1.034 162 G HN 0.462 nan 8.290 nan 0.000 0.512 163 P HA -0.118 nan 4.420 nan 0.000 0.216 163 P C 1.954 179.238 177.300 -0.028 0.000 1.150 163 P CA 0.993 64.077 63.100 -0.027 0.000 0.843 163 P CB 0.061 31.747 31.700 -0.023 0.000 0.787 164 I N -1.974 118.583 120.570 -0.021 0.000 2.208 164 I HA -0.245 3.926 4.170 0.001 0.000 0.245 164 I C 2.315 178.415 176.117 -0.027 0.000 1.097 164 I CA 1.414 62.702 61.300 -0.020 0.000 1.363 164 I CB -0.536 37.456 38.000 -0.013 0.000 1.051 164 I HN -0.055 nan 8.210 nan 0.000 0.413 165 M N -0.171 119.414 119.600 -0.024 0.000 2.288 165 M HA -0.077 4.404 4.480 0.001 0.000 0.266 165 M C 2.447 178.723 176.300 -0.040 0.000 1.072 165 M CA 1.273 56.559 55.300 -0.024 0.000 1.132 165 M CB -0.766 31.840 32.600 0.010 0.000 1.386 165 M HN 0.089 nan 8.290 nan 0.000 0.432 166 V N 0.542 120.424 119.914 -0.053 0.000 2.295 166 V HA -0.243 3.877 4.120 0.001 0.000 0.246 166 V C 2.681 178.724 176.094 -0.084 0.000 1.049 166 V CA 1.901 64.153 62.300 -0.081 0.000 1.024 166 V CB -1.413 30.366 31.823 -0.074 0.000 0.648 166 V HN 0.468 nan 8.190 nan 0.000 0.447 167 A N 0.024 122.807 122.820 -0.062 0.000 1.902 167 A HA -0.252 4.069 4.320 0.001 0.000 0.217 167 A C 2.416 179.967 177.584 -0.055 0.000 1.181 167 A CA 2.043 54.046 52.037 -0.057 0.000 0.623 167 A CB -0.574 18.404 19.000 -0.036 0.000 0.818 167 A HN 0.496 nan 8.150 nan 0.000 0.443 168 R N -0.820 119.647 120.500 -0.056 0.000 2.081 168 R HA -0.117 4.223 4.340 0.001 0.000 0.235 168 R C 2.111 178.345 176.300 -0.110 0.000 1.131 168 R CA 2.033 58.093 56.100 -0.066 0.000 0.960 168 R CB -0.584 29.634 30.300 -0.136 0.000 0.856 168 R HN 0.478 nan 8.270 nan 0.000 0.436 169 T N 0.340 114.810 114.554 -0.140 0.000 2.708 169 T HA -0.104 4.247 4.350 0.001 0.000 0.266 169 T C 1.819 176.364 174.700 -0.258 0.000 1.037 169 T CA 1.544 63.528 62.100 -0.193 0.000 1.146 169 T CB -0.165 68.608 68.868 -0.158 0.000 0.865 169 T HN 0.045 nan 8.240 nan 0.000 0.435 170 V N 1.308 121.078 119.914 -0.241 0.000 2.343 170 V HA -0.179 3.941 4.120 0.001 0.000 0.247 170 V C 2.506 178.439 176.094 -0.268 0.000 1.051 170 V CA 2.033 64.136 62.300 -0.329 0.000 1.036 170 V CB -0.603 31.061 31.823 -0.266 0.000 0.654 170 V HN 0.537 nan 8.190 nan 0.000 0.451 171 E N -0.456 119.682 120.200 -0.102 0.000 2.051 171 E HA -0.268 4.082 4.350 0.001 0.000 0.192 171 E C 2.181 178.805 176.600 0.041 0.000 0.991 171 E CA 1.756 58.139 56.400 -0.028 0.000 0.799 171 E CB -0.143 29.588 29.700 0.052 0.000 0.748 171 E HN 0.740 nan 8.360 nan 0.000 0.449 172 H N -1.231 117.812 119.070 -0.045 0.000 2.353 172 H HA -0.101 4.456 4.556 0.002 0.000 0.300 172 H C 1.644 177.041 175.328 0.116 0.000 1.090 172 H CA 1.693 57.757 56.048 0.027 0.000 1.327 172 H CB -0.363 29.432 29.762 0.055 0.000 1.383 172 H HN 0.267 nan 8.280 nan 0.000 0.508 173 Y N 0.211 120.514 120.300 0.005 0.000 2.181 173 Y HA -0.150 4.402 4.550 0.003 0.000 0.288 173 Y C 2.591 178.458 175.900 -0.055 0.000 1.146 173 Y CA 0.748 58.845 58.100 -0.006 0.000 1.164 173 Y CB -0.847 37.635 38.460 0.037 0.000 0.982 173 Y HN 0.165 nan 8.280 nan 0.000 0.515 174 I N -0.500 120.026 120.570 -0.072 0.000 2.163 174 I HA -0.362 3.809 4.170 0.001 0.000 0.243 174 I C 2.498 178.602 176.117 -0.022 0.000 1.085 174 I CA 1.420 62.667 61.300 -0.088 0.000 1.347 174 I CB -0.337 37.536 38.000 -0.211 0.000 1.044 174 I HN 0.082 nan 8.210 nan 0.000 0.408 175 R N 0.026 120.489 120.500 -0.062 0.000 2.105 175 R HA -0.120 4.221 4.340 0.001 0.000 0.239 175 R C 2.019 178.249 176.300 -0.117 0.000 1.135 175 R CA 1.496 57.534 56.100 -0.104 0.000 0.967 175 R CB -0.223 29.979 30.300 -0.164 0.000 0.861 175 R HN 0.208 nan 8.270 nan 0.000 0.442 176 S N -0.791 114.862 115.700 -0.078 0.000 2.650 176 S HA 0.123 4.594 4.470 0.001 0.000 0.219 176 S C 0.946 175.505 174.600 -0.068 0.000 0.960 176 S CA 0.604 58.744 58.200 -0.100 0.000 0.925 176 S CB 0.859 64.006 63.200 -0.088 0.000 0.775 176 S HN 0.679 nan 8.310 nan 0.000 0.525 177 G N 0.941 109.733 108.800 -0.014 0.000 2.162 177 G HA2 -0.255 3.705 3.960 0.001 0.000 0.260 177 G HA3 -0.255 3.705 3.960 0.001 0.000 0.260 177 G C 0.177 175.137 174.900 0.100 0.000 0.976 177 G CA 0.114 45.249 45.100 0.059 0.000 0.655 177 G HN 0.425 nan 8.290 nan 0.000 0.533 178 V N 0.552 120.540 119.914 0.123 0.000 2.637 178 V HA 0.470 4.590 4.120 0.001 0.000 0.296 178 V C 1.699 177.971 176.094 0.298 0.000 1.046 178 V CA 0.859 63.260 62.300 0.169 0.000 1.066 178 V CB 1.213 33.129 31.823 0.155 0.000 0.968 178 V HN 0.797 nan 8.190 nan 0.000 0.483 179 A N 3.525 126.421 122.820 0.126 0.000 1.975 179 A HA 0.561 4.882 4.320 0.001 0.000 0.215 179 A C 1.062 178.478 177.584 -0.281 0.000 1.170 179 A CA 1.072 53.128 52.037 0.032 0.000 0.656 179 A CB -0.101 18.910 19.000 0.018 0.000 0.821 179 A HN 1.197 nan 8.150 nan 0.000 0.449 180 G N -3.054 105.488 108.800 -0.429 0.000 2.559 180 G HA2 0.674 4.635 3.960 0.001 0.000 0.291 180 G HA3 0.674 4.635 3.960 0.001 0.000 0.291 180 G C -1.355 173.328 174.900 -0.362 0.000 1.424 180 G CA 0.118 44.686 45.100 -0.887 0.000 0.786 180 G HN 1.263 nan 8.290 nan 0.000 0.485 181 A N -0.305 122.382 122.820 -0.222 0.000 2.605 181 A HA 0.778 5.099 4.320 0.001 0.000 0.294 181 A C -1.096 176.566 177.584 0.130 0.000 1.062 181 A CA -0.576 51.542 52.037 0.135 0.000 0.682 181 A CB 1.122 20.402 19.000 0.467 0.000 1.278 181 A HN 2.077 nan 8.150 nan 0.000 0.410 182 H N -0.103 119.071 119.070 0.172 0.000 2.458 182 H HA 0.781 5.337 4.556 -0.000 0.000 0.330 182 H C -0.964 174.434 175.328 0.117 0.000 1.111 182 H CA -1.039 55.083 56.048 0.122 0.000 1.245 182 H CB 1.320 31.134 29.762 0.086 0.000 1.456 182 H HN 0.649 nan 8.280 nan 0.000 0.488 183 L N 3.298 124.670 121.223 0.248 0.000 2.356 183 L HA 0.394 4.734 4.340 0.001 0.000 0.277 183 L C -0.428 176.601 176.870 0.265 0.000 0.996 183 L CA -0.568 54.375 54.840 0.172 0.000 0.822 183 L CB 1.385 43.511 42.059 0.113 0.000 1.256 183 L HN 1.049 nan 8.230 nan 0.000 0.413 184 E N 2.072 122.395 120.200 0.206 0.000 2.281 184 E HA 0.413 4.763 4.350 0.001 0.000 0.257 184 E C -1.040 175.618 176.600 0.098 0.000 0.971 184 E CA -0.554 55.932 56.400 0.143 0.000 0.839 184 E CB 1.489 31.228 29.700 0.064 0.000 1.238 184 E HN 0.623 nan 8.360 nan 0.000 0.412 185 D N 0.143 120.419 120.400 -0.207 0.000 2.388 185 D HA 0.018 4.659 4.640 0.001 0.000 0.221 185 D C -0.111 176.110 176.300 -0.132 0.000 1.133 185 D CA -0.235 53.591 54.000 -0.289 0.000 0.831 185 D CB 0.038 40.312 40.800 -0.876 0.000 0.962 185 D HN 0.319 nan 8.370 nan 0.000 0.502 186 Q N 0.670 120.426 119.800 -0.074 0.000 2.421 186 Q HA 0.237 4.577 4.340 0.001 0.000 0.255 186 Q C 0.944 176.931 176.000 -0.021 0.000 1.013 186 Q CA -0.449 55.327 55.803 -0.045 0.000 0.895 186 Q CB 1.629 30.352 28.738 -0.024 0.000 1.271 186 Q HN 0.426 nan 8.270 nan 0.000 0.460 187 I N -1.332 119.229 120.570 -0.015 0.000 2.892 187 I HA -0.120 4.050 4.170 0.001 0.000 0.287 187 I C 1.035 177.152 176.117 0.001 0.000 1.205 187 I CA -0.292 61.005 61.300 -0.004 0.000 1.409 187 I CB 0.372 38.370 38.000 -0.003 0.000 1.367 187 I HN 0.661 nan 8.210 nan 0.000 0.597 188 L N 2.654 123.880 121.223 0.005 0.000 2.043 188 L HA -0.151 4.190 4.340 0.001 0.000 0.212 188 L C 1.962 178.845 176.870 0.022 0.000 1.075 188 L CA 1.918 56.764 54.840 0.009 0.000 0.752 188 L CB -1.007 41.060 42.059 0.014 0.000 0.891 188 L HN 0.931 nan 8.230 nan 0.000 0.432 189 T N -1.037 113.529 114.554 0.020 0.000 4.475 189 T HA 0.153 4.504 4.350 0.001 0.000 0.254 189 T C 0.348 175.061 174.700 0.022 0.000 1.160 189 T CA -0.591 61.523 62.100 0.024 0.000 1.091 189 T CB -0.553 68.326 68.868 0.018 0.000 1.377 189 T HN 0.225 nan 8.240 nan 0.000 1.057 190 K N -0.290 120.127 120.400 0.028 0.000 2.386 190 K HA 0.921 5.242 4.320 0.001 0.000 0.249 190 K C 0.254 176.875 176.600 0.035 0.000 1.055 190 K CA -0.408 55.895 56.287 0.026 0.000 0.930 190 K CB -0.265 32.252 32.500 0.028 0.000 1.230 190 K HN 1.130 nan 8.250 nan 0.000 0.507 191 R N -2.100 118.423 120.500 0.038 0.000 2.709 191 R HA 0.585 4.925 4.340 0.001 0.000 0.270 191 R C 0.309 176.644 176.300 0.058 0.000 1.038 191 R CA -0.420 55.708 56.100 0.046 0.000 0.872 191 R CB -0.392 nan 30.300 nan 0.000 1.259 191 R HN 1.531 nan 8.270 nan 0.000 0.473 199 K N 1.466 121.853 120.400 -0.022 0.000 2.110 199 K HA 0.702 5.022 4.320 0.001 0.000 0.263 199 K C -0.125 176.454 176.600 -0.035 0.000 0.975 199 K CA -0.131 56.140 56.287 -0.026 0.000 0.895 199 K CB 1.128 33.618 32.500 -0.017 0.000 1.060 199 K HN 0.500 nan 8.250 nan 0.000 0.448 200 V N -0.838 119.049 119.914 -0.045 0.000 2.919 200 V HA 0.829 4.949 4.120 0.001 0.000 0.316 200 V C 0.633 176.702 176.094 -0.042 0.000 1.077 200 V CA -0.530 61.732 62.300 -0.063 0.000 0.977 200 V CB 1.084 32.844 31.823 -0.106 0.000 1.039 200 V HN 1.075 nan 8.190 nan 0.000 0.441 201 V N 0.830 120.724 119.914 -0.034 0.000 3.385 201 V HA 0.609 4.729 4.120 0.001 0.000 0.301 201 V C 0.913 177.007 176.094 0.001 0.000 1.082 201 V CA 0.226 62.524 62.300 -0.004 0.000 1.085 201 V CB 0.855 32.693 31.823 0.025 0.000 1.152 201 V HN 1.584 nan 8.190 nan 0.000 0.465 202 S N 0.783 116.494 115.700 0.018 0.000 2.580 202 S HA 0.162 4.633 4.470 0.001 0.000 0.266 202 S C 1.087 175.721 174.600 0.057 0.000 1.354 202 S CA 0.481 58.696 58.200 0.024 0.000 1.008 202 S CB 0.407 63.621 63.200 0.022 0.000 0.898 202 S HN 0.938 nan 8.310 nan 0.000 0.555 203 R N 0.660 121.192 120.500 0.053 0.000 2.096 203 R HA -0.163 4.178 4.340 0.001 0.000 0.240 203 R C 1.294 177.659 176.300 0.109 0.000 1.139 203 R CA 2.217 58.376 56.100 0.098 0.000 0.952 203 R CB -0.599 29.737 30.300 0.060 0.000 0.854 203 R HN 0.786 nan 8.270 nan 0.000 0.436 204 D N -0.045 120.389 120.400 0.058 0.000 2.123 204 D HA -0.202 4.438 4.640 0.001 0.000 0.196 204 D C 1.691 178.016 176.300 0.042 0.000 0.992 204 D CA 1.290 55.312 54.000 0.036 0.000 0.833 204 D CB -0.180 40.631 40.800 0.018 0.000 0.954 204 D HN 0.462 nan 8.370 nan 0.000 0.455 205 E N -0.676 119.559 120.200 0.058 0.000 2.106 205 E HA -0.203 4.148 4.350 0.001 0.000 0.192 205 E C 2.038 178.699 176.600 0.101 0.000 0.984 205 E CA 0.416 56.851 56.400 0.058 0.000 0.806 205 E CB -0.084 29.645 29.700 0.049 0.000 0.750 205 E HN 0.214 nan 8.360 nan 0.000 0.458 206 Y N 1.387 121.679 120.300 -0.013 0.000 2.128 206 Y HA -0.206 4.343 4.550 -0.003 0.000 0.284 206 Y C 1.853 177.748 175.900 -0.008 0.000 1.154 206 Y CA 1.588 59.681 58.100 -0.011 0.000 1.149 206 Y CB -0.423 38.032 38.460 -0.009 0.000 0.976 206 Y HN 0.044 nan 8.280 nan 0.000 0.505 207 L N -1.194 119.973 121.223 -0.094 0.000 2.191 207 L HA -0.196 4.145 4.340 0.001 0.000 0.212 207 L C 2.343 179.126 176.870 -0.144 0.000 1.103 207 L CA 0.837 55.556 54.840 -0.201 0.000 0.769 207 L CB -0.707 41.295 42.059 -0.095 0.000 0.908 207 L HN 0.108 nan 8.230 nan 0.000 0.438 208 V N 0.017 119.886 119.914 -0.075 0.000 2.332 208 V HA -0.294 3.826 4.120 0.001 0.000 0.248 208 V C 2.628 178.679 176.094 -0.072 0.000 1.055 208 V CA 1.761 64.028 62.300 -0.056 0.000 1.038 208 V CB -0.603 31.205 31.823 -0.024 0.000 0.651 208 V HN 0.451 nan 8.190 nan 0.000 0.450 209 R N -0.331 120.119 120.500 -0.083 0.000 2.070 209 R HA -0.113 4.227 4.340 0.001 0.000 0.233 209 R C 2.276 178.500 176.300 -0.127 0.000 1.137 209 R CA 1.559 57.607 56.100 -0.086 0.000 0.945 209 R CB -0.438 29.836 30.300 -0.043 0.000 0.845 209 R HN 0.349 nan 8.270 nan 0.000 0.430 210 I N 0.945 121.373 120.570 -0.237 0.000 2.163 210 I HA -0.264 3.906 4.170 0.001 0.000 0.243 210 I C 2.401 178.452 176.117 -0.109 0.000 1.085 210 I CA 1.505 62.681 61.300 -0.208 0.000 1.347 210 I CB -0.931 36.867 38.000 -0.337 0.000 1.044 210 I HN 0.215 nan 8.210 nan 0.000 0.408 211 R N 0.544 120.980 120.500 -0.107 0.000 2.081 211 R HA -0.135 4.205 4.340 0.001 0.000 0.235 211 R C 2.403 178.676 176.300 -0.045 0.000 1.131 211 R CA 1.591 57.652 56.100 -0.065 0.000 0.960 211 R CB -0.324 29.940 30.300 -0.060 0.000 0.856 211 R HN 0.381 nan 8.270 nan 0.000 0.436 212 A N 1.032 123.822 122.820 -0.049 0.000 1.902 212 A HA -0.151 4.169 4.320 0.001 0.000 0.217 212 A C 2.341 179.904 177.584 -0.036 0.000 1.181 212 A CA 1.812 53.825 52.037 -0.040 0.000 0.623 212 A CB -0.630 18.344 19.000 -0.043 0.000 0.818 212 A HN 0.428 nan 8.150 nan 0.000 0.443 213 A N -0.660 122.138 122.820 -0.036 0.000 1.877 213 A HA 0.006 4.327 4.320 0.001 0.000 0.216 213 A C 2.246 179.838 177.584 0.014 0.000 1.186 213 A CA 1.807 53.835 52.037 -0.015 0.000 0.620 213 A CB -0.996 18.010 19.000 0.009 0.000 0.822 213 A HN 0.401 nan 8.150 nan 0.000 0.443 214 V N -0.058 119.868 119.914 0.019 0.000 2.343 214 V HA -0.242 3.878 4.120 0.001 0.000 0.247 214 V C 3.059 179.167 176.094 0.024 0.000 1.051 214 V CA 1.913 64.237 62.300 0.040 0.000 1.036 214 V CB -1.241 30.599 31.823 0.028 0.000 0.654 214 V HN 0.616 nan 8.190 nan 0.000 0.451 215 A N -0.347 122.475 122.820 0.003 0.000 1.940 215 A HA -0.235 4.086 4.320 0.001 0.000 0.219 215 A C 2.387 179.969 177.584 -0.004 0.000 1.176 215 A CA 2.543 54.579 52.037 -0.001 0.000 0.631 215 A CB -0.883 18.110 19.000 -0.010 0.000 0.814 215 A HN 0.520 nan 8.150 nan 0.000 0.446 216 T N 0.397 114.943 114.554 -0.014 0.000 2.737 216 T HA -0.137 4.214 4.350 0.001 0.000 0.265 216 T C 1.966 176.649 174.700 -0.027 0.000 1.038 216 T CA 1.721 63.803 62.100 -0.029 0.000 1.144 216 T CB -0.255 68.580 68.868 -0.055 0.000 0.866 216 T HN 0.838 nan 8.240 nan 0.000 0.434 217 K N 1.443 121.836 120.400 -0.012 0.000 2.148 217 K HA -0.045 4.275 4.320 0.001 0.000 0.204 217 K C 2.268 178.893 176.600 0.041 0.000 1.050 217 K CA 1.052 57.349 56.287 0.016 0.000 0.942 217 K CB -0.152 32.417 32.500 0.115 0.000 0.724 217 K HN 0.221 nan 8.250 nan 0.000 0.446 218 R N 0.788 121.310 120.500 0.037 0.000 2.062 218 R HA -0.014 4.326 4.340 0.001 0.000 0.229 218 R C 2.596 178.909 176.300 0.021 0.000 1.128 218 R CA 1.339 57.460 56.100 0.035 0.000 0.960 218 R CB -0.353 29.965 30.300 0.030 0.000 0.855 218 R HN 0.226 nan 8.270 nan 0.000 0.432 219 R N 1.139 121.645 120.500 0.009 0.000 2.117 219 R HA -0.109 4.232 4.340 0.001 0.000 0.243 219 R C 1.646 177.948 176.300 0.002 0.000 1.143 219 R CA 1.321 57.423 56.100 0.003 0.000 0.968 219 R CB -0.132 30.166 30.300 -0.004 0.000 0.863 219 R HN 0.200 nan 8.270 nan 0.000 0.444 220 L N 0.282 121.505 121.223 0.000 0.000 2.592 220 L HA 0.204 4.544 4.340 0.001 0.000 0.227 220 L C 0.131 177.010 176.870 0.015 0.000 1.127 220 L CA 0.000 54.839 54.840 -0.002 0.000 0.884 220 L CB 0.046 42.092 42.059 -0.022 0.000 1.065 220 L HN 0.197 nan 8.230 nan 0.000 0.457 221 R N 0.069 120.585 120.500 0.026 0.000 3.416 221 R HA -0.160 4.181 4.340 0.001 0.000 0.263 221 R C 0.215 176.547 176.300 0.054 0.000 1.053 221 R CA 0.549 56.672 56.100 0.038 0.000 0.705 221 R CB -1.984 28.334 30.300 0.030 0.000 1.124 221 R HN 0.288 nan 8.270 nan 0.000 0.444 222 S N -0.695 115.048 115.700 0.070 0.000 2.549 222 S HA 0.281 4.751 4.470 0.001 0.000 0.297 222 S C 0.624 175.311 174.600 0.144 0.000 1.115 222 S CA -0.946 57.318 58.200 0.107 0.000 1.059 222 S CB 1.441 64.706 63.200 0.109 0.000 1.046 222 S HN 0.194 nan 8.310 nan 0.000 0.506 223 D N 2.053 122.546 120.400 0.155 0.000 2.340 223 D HA 0.103 4.744 4.640 0.001 0.000 0.220 223 D C 0.058 176.469 176.300 0.185 0.000 1.039 223 D CA 0.048 54.136 54.000 0.146 0.000 0.866 223 D CB -0.320 40.550 40.800 0.116 0.000 0.913 223 D HN 0.538 nan 8.370 nan 0.000 0.523 224 F N 1.548 121.541 119.950 0.070 0.000 2.579 224 F HA -0.145 4.382 4.527 -0.000 0.000 0.397 224 F C 0.285 176.134 175.800 0.082 0.000 1.027 224 F CA 0.180 58.228 58.000 0.081 0.000 1.217 224 F CB 0.495 39.544 39.000 0.083 0.000 0.986 224 F HN -0.322 nan 8.300 nan 0.000 0.551 225 V N 8.733 128.433 119.914 -0.358 0.000 2.353 225 V HA 0.118 4.238 4.120 0.001 0.000 0.264 225 V C -0.163 175.762 176.094 -0.280 0.000 1.049 225 V CA -0.649 61.520 62.300 -0.219 0.000 0.896 225 V CB 0.774 32.494 31.823 -0.171 0.000 1.025 225 V HN 0.564 nan 8.190 nan 0.000 0.475 226 L N 7.648 128.861 121.223 -0.017 0.000 2.265 226 L HA 0.553 4.893 4.340 0.001 0.000 0.288 226 L C -0.283 176.637 176.870 0.083 0.000 1.058 226 L CA 0.377 55.268 54.840 0.085 0.000 0.809 226 L CB 0.839 43.020 42.059 0.203 0.000 1.179 226 L HN 0.503 nan 8.230 nan 0.000 0.429 227 I N 5.655 126.278 120.570 0.089 0.000 2.312 227 I HA 0.453 4.623 4.170 0.001 0.000 0.290 227 I C 0.235 176.456 176.117 0.175 0.000 1.008 227 I CA -0.418 60.938 61.300 0.094 0.000 1.226 227 I CB 1.527 39.579 38.000 0.086 0.000 1.371 227 I HN 0.767 nan 8.210 nan 0.000 0.468 228 A N 7.389 130.339 122.820 0.216 0.000 2.310 228 A HA 0.472 4.792 4.320 0.001 0.000 0.300 228 A C 0.060 177.806 177.584 0.270 0.000 1.269 228 A CA -0.399 51.820 52.037 0.302 0.000 0.909 228 A CB 0.201 19.429 19.000 0.380 0.000 1.144 228 A HN 0.806 nan 8.150 nan 0.000 0.540 229 R N 2.045 122.694 120.500 0.248 0.000 2.407 229 R HA 0.541 4.882 4.340 0.001 0.000 0.303 229 R C -0.736 175.558 176.300 -0.010 0.000 0.981 229 R CA -0.078 56.070 56.100 0.080 0.000 0.905 229 R CB 1.206 31.520 30.300 0.024 0.000 1.099 229 R HN 0.582 nan 8.270 nan 0.000 0.459 230 T N 1.736 116.228 114.554 -0.103 0.000 2.807 230 T HA 0.234 4.584 4.350 0.001 0.000 0.279 230 T C -0.429 174.157 174.700 -0.190 0.000 0.993 230 T CA -0.708 61.258 62.100 -0.223 0.000 0.970 230 T CB 1.125 69.868 68.868 -0.208 0.000 0.950 230 T HN 0.656 nan 8.240 nan 0.000 0.441 231 D N 3.804 124.090 120.400 -0.190 0.000 2.427 231 D HA 0.239 4.880 4.640 0.001 0.000 0.224 231 D C 1.432 177.658 176.300 -0.124 0.000 1.157 231 D CA -0.019 53.898 54.000 -0.139 0.000 0.828 231 D CB 0.711 41.448 40.800 -0.105 0.000 0.974 231 D HN 0.651 nan 8.370 nan 0.000 0.498 232 A N 0.433 123.169 122.820 -0.141 0.000 2.169 232 A HA -0.043 4.278 4.320 0.001 0.000 0.212 232 A C 1.988 179.530 177.584 -0.070 0.000 1.153 232 A CA 0.161 52.133 52.037 -0.108 0.000 0.756 232 A CB -0.064 18.863 19.000 -0.122 0.000 0.813 232 A HN 0.211 nan 8.150 nan 0.000 0.471 233 L N 0.124 121.305 121.223 -0.070 0.000 1.990 233 L HA -0.262 4.078 4.340 0.001 0.000 0.213 233 L C 2.414 179.278 176.870 -0.011 0.000 1.072 233 L CA 2.740 57.565 54.840 -0.025 0.000 0.755 233 L CB -0.898 41.145 42.059 -0.027 0.000 0.889 233 L HN 0.598 nan 8.230 nan 0.000 0.432 234 Q N -0.915 118.869 119.800 -0.028 0.000 2.029 234 Q HA -0.262 4.078 4.340 0.001 0.000 0.209 234 Q C 2.119 178.108 176.000 -0.018 0.000 0.999 234 Q CA 3.038 58.827 55.803 -0.023 0.000 0.857 234 Q CB -0.185 28.533 28.738 -0.033 0.000 0.926 234 Q HN 0.751 nan 8.270 nan 0.000 0.415 235 S N -1.690 113.995 115.700 -0.024 0.000 2.492 235 S HA 0.118 4.589 4.470 0.001 0.000 0.218 235 S C 1.557 176.149 174.600 -0.014 0.000 1.016 235 S CA 0.050 58.238 58.200 -0.020 0.000 0.916 235 S CB 0.322 63.507 63.200 -0.025 0.000 0.791 235 S HN 0.415 nan 8.310 nan 0.000 0.513 236 L N 0.296 121.510 121.223 -0.015 0.000 2.803 236 L HA 0.459 4.799 4.340 0.001 0.000 0.246 236 L C 1.170 178.045 176.870 0.009 0.000 1.100 236 L CA 0.309 55.144 54.840 -0.009 0.000 0.919 236 L CB 0.364 42.409 42.059 -0.024 0.000 1.285 236 L HN 0.597 nan 8.230 nan 0.000 0.522 237 G N -0.509 108.303 108.800 0.020 0.000 2.655 237 G HA2 -0.337 3.623 3.960 0.001 0.000 0.680 237 G HA3 -0.337 3.623 3.960 0.001 0.000 0.680 237 G C -0.333 174.624 174.900 0.094 0.000 1.302 237 G CA 0.112 45.251 45.100 0.065 0.000 0.872 237 G HN 0.016 nan 8.290 nan 0.000 0.540 238 Y N 0.282 120.595 120.300 0.021 0.000 2.133 238 Y HA -0.027 4.524 4.550 0.001 0.000 0.287 238 Y C 2.841 178.763 175.900 0.036 0.000 1.134 238 Y CA 2.753 60.877 58.100 0.040 0.000 1.133 238 Y CB -0.167 38.328 38.460 0.059 0.000 0.987 238 Y HN 0.828 nan 8.280 nan 0.000 0.502 239 E N -0.005 120.292 120.200 0.162 0.000 2.070 239 E HA -0.354 3.996 4.350 0.001 0.000 0.197 239 E C 2.130 178.705 176.600 -0.041 0.000 1.004 239 E CA 1.692 58.125 56.400 0.055 0.000 0.805 239 E CB -0.231 29.529 29.700 0.100 0.000 0.744 239 E HN 0.545 nan 8.360 nan 0.000 0.451 240 E N 0.171 120.359 120.200 -0.021 0.000 2.085 240 E HA -0.195 4.155 4.350 0.001 0.000 0.194 240 E C 1.968 178.524 176.600 -0.073 0.000 0.994 240 E CA 1.747 58.125 56.400 -0.036 0.000 0.801 240 E CB -0.535 29.150 29.700 -0.025 0.000 0.743 240 E HN 0.368 nan 8.360 nan 0.000 0.453 241 C N 0.284 119.515 119.300 -0.116 0.000 2.432 241 C HA -0.086 4.375 4.460 0.001 0.000 0.277 241 C C 2.492 177.397 174.990 -0.141 0.000 1.249 241 C CA 0.512 59.445 59.018 -0.142 0.000 1.725 241 C CB -0.910 26.721 27.740 -0.182 0.000 2.028 241 C HN 0.489 nan 8.230 nan 0.000 0.477 242 I N 1.121 121.549 120.570 -0.237 0.000 2.286 242 I HA -0.152 4.019 4.170 0.001 0.000 0.248 242 I C 2.477 178.552 176.117 -0.071 0.000 1.115 242 I CA 1.653 62.846 61.300 -0.178 0.000 1.392 242 I CB -1.459 36.391 38.000 -0.249 0.000 1.065 242 I HN 0.531 nan 8.210 nan 0.000 0.418 243 E N 0.370 120.533 120.200 -0.061 0.000 2.107 243 E HA -0.161 4.189 4.350 0.001 0.000 0.191 243 E C 2.302 178.897 176.600 -0.009 0.000 0.982 243 E CA 0.687 57.069 56.400 -0.031 0.000 0.809 243 E CB -0.073 29.615 29.700 -0.021 0.000 0.756 243 E HN 0.497 nan 8.360 nan 0.000 0.459 244 R N 0.568 121.075 120.500 0.011 0.000 2.081 244 R HA -0.065 4.276 4.340 0.001 0.000 0.235 244 R C 2.526 178.905 176.300 0.132 0.000 1.131 244 R CA 0.848 57.002 56.100 0.089 0.000 0.960 244 R CB -0.285 30.050 30.300 0.057 0.000 0.856 244 R HN 0.170 nan 8.270 nan 0.000 0.436 245 L N 0.149 121.431 121.223 0.098 0.000 2.056 245 L HA -0.147 4.194 4.340 0.001 0.000 0.207 245 L C 2.601 179.419 176.870 -0.087 0.000 1.078 245 L CA 1.332 56.264 54.840 0.154 0.000 0.749 245 L CB -0.368 41.851 42.059 0.266 0.000 0.901 245 L HN 0.161 nan 8.230 nan 0.000 0.433 246 R N -0.050 120.386 120.500 -0.107 0.000 2.081 246 R HA -0.145 4.195 4.340 0.001 0.000 0.235 246 R C 2.444 178.611 176.300 -0.222 0.000 1.131 246 R CA 1.388 57.359 56.100 -0.214 0.000 0.960 246 R CB -0.490 29.739 30.300 -0.119 0.000 0.856 246 R HN 0.350 nan 8.270 nan 0.000 0.436 247 A N 1.272 124.023 122.820 -0.115 0.000 1.877 247 A HA -0.120 4.201 4.320 0.001 0.000 0.216 247 A C 2.388 179.892 177.584 -0.132 0.000 1.186 247 A CA 1.703 53.682 52.037 -0.096 0.000 0.620 247 A CB -0.682 18.301 19.000 -0.028 0.000 0.822 247 A HN 0.403 nan 8.150 nan 0.000 0.443 248 A N -0.321 122.437 122.820 -0.103 0.000 1.902 248 A HA -0.195 4.126 4.320 0.001 0.000 0.217 248 A C 2.261 179.735 177.584 -0.184 0.000 1.181 248 A CA 1.788 53.761 52.037 -0.107 0.000 0.623 248 A CB -0.575 18.459 19.000 0.057 0.000 0.818 248 A HN 0.560 nan 8.150 nan 0.000 0.443 249 R N -0.326 119.883 120.500 -0.485 0.000 2.096 249 R HA -0.216 4.125 4.340 0.001 0.000 0.240 249 R C 1.320 177.378 176.300 -0.403 0.000 1.139 249 R CA 2.139 57.746 56.100 -0.822 0.000 0.952 249 R CB -0.461 28.903 30.300 -1.560 0.000 0.854 249 R HN 0.441 nan 8.270 nan 0.000 0.436 250 D N 0.294 120.510 120.400 -0.306 0.000 2.219 250 D HA -0.115 4.526 4.640 0.001 0.000 0.205 250 D C 1.542 177.769 176.300 -0.121 0.000 0.970 250 D CA 0.904 54.792 54.000 -0.186 0.000 0.851 250 D CB -0.068 40.642 40.800 -0.150 0.000 0.943 250 D HN 0.295 nan 8.370 nan 0.000 0.488 251 E N -0.526 119.605 120.200 -0.116 0.000 2.481 251 E HA 0.106 4.456 4.350 0.001 0.000 0.195 251 E C 1.323 177.897 176.600 -0.045 0.000 1.047 251 E CA 0.633 56.985 56.400 -0.079 0.000 0.867 251 E CB 0.576 30.218 29.700 -0.096 0.000 0.858 251 E HN 0.346 nan 8.360 nan 0.000 0.513 252 G N 0.599 109.379 108.800 -0.033 0.000 2.183 252 G HA2 -0.152 3.808 3.960 0.001 0.000 0.168 252 G HA3 -0.152 3.808 3.960 0.001 0.000 0.168 252 G C 0.413 175.377 174.900 0.108 0.000 1.008 252 G CA -0.099 45.018 45.100 0.028 0.000 0.677 252 G HN 0.436 nan 8.290 nan 0.000 0.498 253 A N 0.270 123.175 122.820 0.141 0.000 2.445 253 A HA 0.541 4.862 4.320 0.001 0.000 0.242 253 A C 1.106 178.991 177.584 0.500 0.000 1.075 253 A CA 0.852 53.066 52.037 0.296 0.000 0.777 253 A CB 0.325 19.549 19.000 0.372 0.000 1.013 253 A HN 0.205 nan 8.150 nan 0.000 0.493 254 D N 0.010 120.620 120.400 0.350 0.000 2.301 254 D HA 0.160 4.800 4.640 0.001 0.000 0.206 254 D C -0.033 176.229 176.300 -0.064 0.000 0.979 254 D CA 1.134 55.288 54.000 0.257 0.000 0.874 254 D CB 0.437 41.296 40.800 0.098 0.000 0.968 254 D HN 0.250 nan 8.370 nan 0.000 0.510 255 V N -0.238 119.523 119.914 -0.254 0.000 3.087 255 V HA 0.589 4.710 4.120 0.001 0.000 0.306 255 V C 0.025 175.661 176.094 -0.764 0.000 1.187 255 V CA -1.155 60.691 62.300 -0.756 0.000 0.999 255 V CB 2.246 33.864 31.823 -0.342 0.000 1.049 255 V HN 0.053 nan 8.190 nan 0.000 0.431 256 G N 1.463 109.669 108.800 -0.991 0.000 2.420 256 G HA2 0.697 4.658 3.960 0.001 0.000 0.331 256 G HA3 0.697 4.658 3.960 0.001 0.000 0.331 256 G C -1.762 173.077 174.900 -0.101 0.000 1.168 256 G CA -0.586 44.324 45.100 -0.317 0.000 0.936 256 G HN 0.689 nan 8.290 nan 0.000 0.479 257 L N 2.195 123.415 121.223 -0.005 0.000 2.415 257 L HA 0.534 4.874 4.340 0.001 0.000 0.268 257 L C -0.976 175.838 176.870 -0.093 0.000 0.984 257 L CA -0.827 53.977 54.840 -0.060 0.000 0.853 257 L CB 1.494 43.469 42.059 -0.140 0.000 1.215 257 L HN 0.456 nan 8.230 nan 0.000 0.419 258 L N 4.038 125.179 121.223 -0.136 0.000 2.268 258 L HA 0.444 4.784 4.340 0.001 0.000 0.289 258 L C 0.021 176.553 176.870 -0.563 0.000 1.064 258 L CA -0.399 54.254 54.840 -0.311 0.000 0.824 258 L CB 0.794 42.673 42.059 -0.300 0.000 1.202 258 L HN 0.733 nan 8.230 nan 0.000 0.433 259 E N 4.110 124.081 120.200 -0.381 0.000 2.338 259 E HA 0.370 4.720 4.350 0.001 0.000 0.272 259 E C 0.551 176.939 176.600 -0.353 0.000 1.029 259 E CA 0.558 56.754 56.400 -0.340 0.000 0.872 259 E CB 0.982 30.553 29.700 -0.214 0.000 1.015 259 E HN 0.729 nan 8.360 nan 0.000 0.417 260 G N 4.314 112.936 108.800 -0.297 0.000 2.353 260 G HA2 -0.275 3.686 3.960 0.001 0.000 0.294 260 G HA3 -0.275 3.686 3.960 0.001 0.000 0.294 260 G C -0.251 174.582 174.900 -0.110 0.000 1.077 260 G CA -0.017 44.991 45.100 -0.153 0.000 1.098 260 G HN 0.359 nan 8.290 nan 0.000 0.511 261 F N -0.884 119.077 119.950 0.019 0.000 2.628 261 F HA 0.234 4.763 4.527 0.003 0.000 0.346 261 F C 2.062 177.885 175.800 0.039 0.000 1.188 261 F CA 0.327 58.360 58.000 0.054 0.000 1.376 261 F CB 0.451 39.491 39.000 0.067 0.000 1.104 261 F HN 0.191 nan 8.300 nan 0.000 0.616 262 R N -0.303 120.357 120.500 0.266 0.000 2.282 262 R HA 0.149 4.489 4.340 0.001 0.000 0.195 262 R C -0.288 176.078 176.300 0.110 0.000 0.909 262 R CA 0.657 56.843 56.100 0.142 0.000 1.039 262 R CB 0.349 30.710 30.300 0.101 0.000 1.015 262 R HN 0.693 nan 8.270 nan 0.000 0.513 263 S N -1.401 114.369 115.700 0.118 0.000 2.565 263 S HA 0.300 4.770 4.470 0.001 0.000 0.269 263 S C 0.022 174.624 174.600 0.003 0.000 1.153 263 S CA -1.021 57.207 58.200 0.048 0.000 0.835 263 S CB 2.297 65.507 63.200 0.017 0.000 1.122 263 S HN -0.085 nan 8.310 nan 0.000 0.462 264 K N 0.932 121.321 120.400 -0.019 0.000 2.097 264 K HA -0.113 4.207 4.320 0.001 0.000 0.206 264 K C 1.938 178.486 176.600 -0.087 0.000 1.049 264 K CA 1.581 57.835 56.287 -0.055 0.000 0.933 264 K CB -0.221 32.265 32.500 -0.024 0.000 0.717 264 K HN 0.800 nan 8.250 nan 0.000 0.442 265 E N 1.503 121.665 120.200 -0.065 0.000 2.058 265 E HA -0.302 4.048 4.350 0.001 0.000 0.194 265 E C 2.223 178.758 176.600 -0.108 0.000 0.997 265 E CA 1.401 57.755 56.400 -0.076 0.000 0.801 265 E CB 0.060 29.723 29.700 -0.061 0.000 0.746 265 E HN 0.297 nan 8.360 nan 0.000 0.450 266 Q N -0.274 119.465 119.800 -0.101 0.000 2.170 266 Q HA -0.162 4.178 4.340 0.001 0.000 0.203 266 Q C 1.974 177.871 176.000 -0.171 0.000 0.976 266 Q CA 1.282 57.038 55.803 -0.078 0.000 0.858 266 Q CB -0.112 28.662 28.738 0.060 0.000 0.907 266 Q HN 0.355 nan 8.270 nan 0.000 0.433 267 A N 0.647 123.151 122.820 -0.527 0.000 1.873 267 A HA -0.062 4.258 4.320 0.001 0.000 0.215 267 A C 2.266 179.589 177.584 -0.435 0.000 1.186 267 A CA 1.487 52.864 52.037 -1.098 0.000 0.616 267 A CB -0.903 17.558 19.000 -0.897 0.000 0.823 267 A HN 0.525 nan 8.150 nan 0.000 0.442 268 A N -0.198 122.475 122.820 -0.246 0.000 1.972 268 A HA 0.184 4.504 4.320 0.001 0.000 0.219 268 A C 2.439 179.933 177.584 -0.149 0.000 1.169 268 A CA 1.955 53.873 52.037 -0.197 0.000 0.635 268 A CB -0.852 18.078 19.000 -0.116 0.000 0.810 268 A HN 0.999 nan 8.150 nan 0.000 0.446 269 A N -0.175 122.595 122.820 -0.083 0.000 1.930 269 A HA 0.220 4.540 4.320 0.001 0.000 0.217 269 A C 2.477 180.146 177.584 0.142 0.000 1.175 269 A CA 1.850 53.896 52.037 0.016 0.000 0.627 269 A CB -0.902 18.085 19.000 -0.021 0.000 0.815 269 A HN 0.978 nan 8.150 nan 0.000 0.443 270 A N -0.493 122.451 122.820 0.206 0.000 1.898 270 A HA 0.019 4.339 4.320 0.001 0.000 0.216 270 A C 2.217 179.837 177.584 0.060 0.000 1.181 270 A CA 1.684 53.870 52.037 0.249 0.000 0.620 270 A CB -0.954 18.317 19.000 0.452 0.000 0.819 270 A HN 0.358 nan 8.150 nan 0.000 0.442 271 V N -0.028 119.801 119.914 -0.142 0.000 2.287 271 V HA -0.304 3.816 4.120 0.001 0.000 0.248 271 V C 3.069 179.104 176.094 -0.099 0.000 1.053 271 V CA 2.145 64.294 62.300 -0.252 0.000 1.027 271 V CB -1.233 30.268 31.823 -0.537 0.000 0.646 271 V HN 0.623 nan 8.190 nan 0.000 0.447 272 A N -0.256 122.523 122.820 -0.068 0.000 1.933 272 A HA -0.083 4.238 4.320 0.001 0.000 0.218 272 A C 2.382 179.981 177.584 0.025 0.000 1.175 272 A CA 1.951 53.975 52.037 -0.022 0.000 0.628 272 A CB -0.712 18.277 19.000 -0.018 0.000 0.814 272 A HN 0.597 nan 8.150 nan 0.000 0.444 273 A N -0.892 121.965 122.820 0.062 0.000 2.015 273 A HA 0.108 4.428 4.320 0.001 0.000 0.219 273 A C 1.921 179.550 177.584 0.076 0.000 1.163 273 A CA 1.435 53.521 52.037 0.082 0.000 0.646 273 A CB -0.327 18.746 19.000 0.122 0.000 0.806 273 A HN 0.466 nan 8.150 nan 0.000 0.448 274 L N -1.300 119.981 121.223 0.097 0.000 2.731 274 L HA 0.300 4.640 4.340 0.001 0.000 0.240 274 L C 1.260 178.234 176.870 0.173 0.000 1.120 274 L CA -0.053 54.887 54.840 0.167 0.000 0.913 274 L CB -0.027 42.213 42.059 0.301 0.000 1.213 274 L HN 0.305 nan 8.230 nan 0.000 0.515 275 A N 1.711 124.585 122.820 0.091 0.000 2.587 275 A HA 0.095 4.416 4.320 0.001 0.000 0.233 275 A C -1.250 176.387 177.584 0.088 0.000 1.049 275 A CA -0.374 51.705 52.037 0.071 0.000 0.754 275 A CB -0.396 18.615 19.000 0.018 0.000 0.977 275 A HN 0.150 nan 8.150 nan 0.000 0.509 276 P HA 0.045 nan 4.420 nan 0.000 0.256 276 P C -0.376 177.014 177.300 0.150 0.000 1.384 276 P CA -0.172 62.980 63.100 0.088 0.000 0.879 276 P CB -0.041 31.698 31.700 0.066 0.000 1.403 277 W N 3.895 125.190 121.300 -0.009 0.000 2.303 277 W HA 0.243 4.903 4.660 -0.000 0.000 0.318 277 W C -2.259 174.261 176.519 0.002 0.000 1.362 277 W CA -2.062 55.283 57.345 0.001 0.000 1.234 277 W CB 0.093 29.556 29.460 0.005 0.000 1.248 277 W HN -0.011 nan 8.180 nan 0.000 0.546 278 P HA 0.140 nan 4.420 nan 0.000 0.271 278 P C -0.743 176.283 177.300 -0.457 0.000 1.216 278 P CA 0.160 63.068 63.100 -0.321 0.000 0.776 278 P CB 0.707 32.244 31.700 -0.273 0.000 0.881 279 L N 2.283 123.387 121.223 -0.199 0.000 2.322 279 L HA 0.602 4.942 4.340 0.001 0.000 0.269 279 L C 0.095 177.047 176.870 0.136 0.000 1.012 279 L CA -1.161 53.644 54.840 -0.058 0.000 0.815 279 L CB 1.698 43.810 42.059 0.089 0.000 1.295 279 L HN 0.276 nan 8.230 nan 0.000 0.438 280 L N 2.397 123.687 121.223 0.111 0.000 2.362 280 L HA 0.523 4.864 4.340 0.001 0.000 0.275 280 L C -1.263 175.561 176.870 -0.076 0.000 0.998 280 L CA -0.746 54.102 54.840 0.015 0.000 0.820 280 L CB 2.005 44.005 42.059 -0.098 0.000 1.270 280 L HN 0.426 nan 8.230 nan 0.000 0.415 281 L N 4.852 125.854 121.223 -0.369 0.000 2.272 281 L HA 0.451 4.791 4.340 0.001 0.000 0.289 281 L C -0.594 175.997 176.870 -0.465 0.000 1.032 281 L CA 0.047 54.505 54.840 -0.637 0.000 0.810 281 L CB 1.090 42.397 42.059 -1.253 0.000 1.205 281 L HN 0.699 nan 8.230 nan 0.000 0.422 282 N N 2.806 121.283 118.700 -0.371 0.000 2.500 282 N HA 0.190 4.931 4.740 0.001 0.000 0.236 282 N C -0.973 174.351 175.510 -0.309 0.000 1.022 282 N CA 0.049 52.878 53.050 -0.368 0.000 0.935 282 N CB 0.817 39.109 38.487 -0.326 0.000 1.147 282 N HN 0.588 nan 8.380 nan 0.000 0.512 283 S N 3.183 118.633 115.700 -0.418 0.000 2.439 283 S HA 0.328 4.798 4.470 0.001 0.000 0.282 283 S C -0.524 174.007 174.600 -0.115 0.000 1.170 283 S CA -0.607 57.401 58.200 -0.319 0.000 1.054 283 S CB 0.003 62.850 63.200 -0.588 0.000 0.956 283 S HN 0.303 nan 8.310 nan 0.000 0.490 284 V N 5.677 125.572 119.914 -0.030 0.000 2.311 284 V HA 0.306 4.426 4.120 0.001 0.000 0.275 284 V C 0.213 176.312 176.094 0.009 0.000 1.022 284 V CA -0.859 61.477 62.300 0.060 0.000 0.830 284 V CB 0.944 32.776 31.823 0.014 0.000 1.012 284 V HN 0.907 nan 8.190 nan 0.000 0.452 285 E N 5.598 125.852 120.200 0.091 0.000 2.415 285 E HA 0.049 4.400 4.350 0.001 0.000 0.260 285 E C 0.776 177.315 176.600 -0.101 0.000 1.016 285 E CA 0.571 56.999 56.400 0.047 0.000 0.924 285 E CB -0.020 29.763 29.700 0.139 0.000 0.961 285 E HN 0.599 nan 8.360 nan 0.000 0.459 286 N N 2.096 120.737 118.700 -0.097 0.000 2.800 286 N HA -0.161 4.579 4.740 0.001 0.000 0.250 286 N C 0.160 175.501 175.510 -0.281 0.000 1.078 286 N CA 1.165 54.120 53.050 -0.158 0.000 0.804 286 N CB -1.660 36.742 38.487 -0.142 0.000 1.135 286 N HN 0.554 nan 8.380 nan 0.000 0.565 287 G N -1.172 107.461 108.800 -0.278 0.000 2.582 287 G HA2 0.280 4.241 3.960 0.001 0.000 0.232 287 G HA3 0.280 4.241 3.960 0.001 0.000 0.232 287 G C 0.385 175.049 174.900 -0.393 0.000 1.458 287 G CA -0.145 44.730 45.100 -0.375 0.000 1.062 287 G HN 0.407 nan 8.290 nan 0.000 0.566 288 H N -0.602 118.433 119.070 -0.059 0.000 2.487 288 H HA 0.368 4.925 4.556 0.001 0.000 0.290 288 H C 0.085 175.404 175.328 -0.015 0.000 1.081 288 H CA -0.120 55.907 56.048 -0.035 0.000 1.116 288 H CB 0.219 29.960 29.762 -0.034 0.000 1.560 288 H HN 0.106 nan 8.280 nan 0.000 0.548 289 S N 1.627 117.361 115.700 0.057 0.000 2.578 289 S HA 0.405 4.875 4.470 0.001 0.000 0.301 289 S C -2.253 172.373 174.600 0.043 0.000 1.091 289 S CA -1.212 57.025 58.200 0.061 0.000 1.032 289 S CB 2.180 65.407 63.200 0.046 0.000 1.064 289 S HN 0.083 nan 8.310 nan 0.000 0.508 290 P HA 0.081 nan 4.420 nan 0.000 0.266 290 P C -0.798 176.516 177.300 0.024 0.000 1.193 290 P CA -0.516 62.607 63.100 0.040 0.000 0.770 290 P CB 0.241 31.968 31.700 0.045 0.000 0.836 291 L N 4.571 125.806 121.223 0.021 0.000 2.385 291 L HA 0.260 4.601 4.340 0.001 0.000 0.281 291 L C -0.629 176.256 176.870 0.025 0.000 1.106 291 L CA 0.347 55.201 54.840 0.024 0.000 0.856 291 L CB -0.912 41.165 42.059 0.030 0.000 1.186 291 L HN 0.217 nan 8.230 nan 0.000 0.453 292 I N 4.675 125.255 120.570 0.017 0.000 2.378 292 I HA 0.309 4.480 4.170 0.001 0.000 0.291 292 I C 0.624 176.773 176.117 0.052 0.000 0.992 292 I CA -0.638 60.671 61.300 0.014 0.000 1.154 292 I CB 1.825 39.806 38.000 -0.033 0.000 1.315 292 I HN 0.662 nan 8.210 nan 0.000 0.448 293 T N 2.140 116.736 114.554 0.069 0.000 2.788 293 T HA 0.217 4.568 4.350 0.001 0.000 0.287 293 T C 1.249 176.025 174.700 0.126 0.000 1.007 293 T CA -0.680 61.485 62.100 0.108 0.000 1.005 293 T CB 1.617 70.533 68.868 0.079 0.000 1.012 293 T HN 0.260 nan 8.240 nan 0.000 0.530 294 V N 1.445 121.461 119.914 0.170 0.000 2.332 294 V HA -0.144 3.976 4.120 0.001 0.000 0.248 294 V C 2.826 178.988 176.094 0.114 0.000 1.055 294 V CA 2.186 64.591 62.300 0.177 0.000 1.038 294 V CB -0.965 30.963 31.823 0.175 0.000 0.651 294 V HN 0.949 nan 8.190 nan 0.000 0.450 295 E N -0.473 119.778 120.200 0.086 0.000 2.106 295 E HA -0.209 4.141 4.350 0.001 0.000 0.192 295 E C 2.265 178.904 176.600 0.064 0.000 0.984 295 E CA 1.169 57.608 56.400 0.065 0.000 0.806 295 E CB -0.101 29.628 29.700 0.048 0.000 0.750 295 E HN 0.670 nan 8.360 nan 0.000 0.458 296 E N 0.545 120.783 120.200 0.064 0.000 2.077 296 E HA -0.184 4.166 4.350 0.001 0.000 0.193 296 E C 2.111 178.763 176.600 0.087 0.000 0.989 296 E CA 0.910 57.345 56.400 0.059 0.000 0.800 296 E CB -0.093 29.635 29.700 0.048 0.000 0.746 296 E HN 0.209 nan 8.360 nan 0.000 0.452 297 A N 1.681 124.561 122.820 0.101 0.000 1.902 297 A HA -0.227 4.094 4.320 0.001 0.000 0.217 297 A C 2.054 179.769 177.584 0.217 0.000 1.181 297 A CA 1.637 53.778 52.037 0.173 0.000 0.623 297 A CB -0.363 18.666 19.000 0.049 0.000 0.818 297 A HN 0.073 nan 8.150 nan 0.000 0.443 298 K N -0.228 120.254 120.400 0.135 0.000 2.026 298 K HA -0.095 4.225 4.320 0.001 0.000 0.208 298 K C 2.120 178.764 176.600 0.075 0.000 1.048 298 K CA 1.300 57.651 56.287 0.107 0.000 0.929 298 K CB -0.362 32.186 32.500 0.079 0.000 0.713 298 K HN 0.339 nan 8.250 nan 0.000 0.439 299 A N 1.128 123.985 122.820 0.061 0.000 1.972 299 A HA -0.147 4.173 4.320 0.001 0.000 0.219 299 A C 2.042 179.635 177.584 0.015 0.000 1.169 299 A CA 1.645 53.701 52.037 0.032 0.000 0.635 299 A CB -0.476 18.541 19.000 0.028 0.000 0.810 299 A HN 0.392 nan 8.150 nan 0.000 0.446 300 M N -1.813 117.809 119.600 0.038 0.000 2.476 300 M HA 0.079 4.559 4.480 0.001 0.000 0.262 300 M C 1.546 177.763 176.300 -0.138 0.000 1.079 300 M CA 1.103 56.388 55.300 -0.026 0.000 1.104 300 M CB -0.089 32.546 32.600 0.059 0.000 1.409 300 M HN 0.677 nan 8.290 nan 0.000 0.467 301 G N 0.121 108.877 108.800 -0.074 0.000 2.179 301 G HA2 -0.209 3.752 3.960 0.001 0.000 0.220 301 G HA3 -0.209 3.752 3.960 0.001 0.000 0.220 301 G C -0.052 174.763 174.900 -0.141 0.000 0.990 301 G CA -0.693 44.336 45.100 -0.119 0.000 0.646 301 G HN 0.307 nan 8.290 nan 0.000 0.517 302 F N 0.586 120.520 119.950 -0.026 0.000 2.553 302 F HA 0.515 5.042 4.527 -0.000 0.000 0.356 302 F C 1.831 177.613 175.800 -0.031 0.000 1.142 302 F CA -0.030 57.951 58.000 -0.031 0.000 1.322 302 F CB 0.687 39.670 39.000 -0.029 0.000 1.126 302 F HN -0.125 nan 8.300 nan 0.000 0.599 303 R N 1.720 122.312 120.500 0.153 0.000 2.279 303 R HA 0.375 4.716 4.340 0.001 0.000 0.195 303 R C -0.159 176.177 176.300 0.060 0.000 0.905 303 R CA 0.386 56.525 56.100 0.065 0.000 1.044 303 R CB 0.141 30.439 30.300 -0.004 0.000 1.056 303 R HN 0.501 nan 8.270 nan 0.000 0.535 304 I N 0.466 121.072 120.570 0.061 0.000 2.647 304 I HA 0.421 4.591 4.170 0.001 0.000 0.295 304 I C -0.706 175.389 176.117 -0.038 0.000 1.078 304 I CA -0.789 60.521 61.300 0.017 0.000 1.048 304 I CB 2.583 40.571 38.000 -0.021 0.000 1.239 304 I HN -0.193 nan 8.210 nan 0.000 0.421 305 M N 7.287 126.857 119.600 -0.050 0.000 2.213 305 M HA 0.570 5.051 4.480 0.001 0.000 0.286 305 M C -1.453 174.725 176.300 -0.202 0.000 1.008 305 M CA -0.580 54.599 55.300 -0.203 0.000 0.937 305 M CB 1.943 34.447 32.600 -0.160 0.000 1.600 305 M HN 0.598 nan 8.290 nan 0.000 0.450 306 I N 0.433 120.769 120.570 -0.390 0.000 2.607 306 I HA 0.579 4.749 4.170 0.001 0.000 0.305 306 I C -1.734 174.105 176.117 -0.464 0.000 0.995 306 I CA -0.604 60.504 61.300 -0.320 0.000 1.148 306 I CB 1.700 39.334 38.000 -0.611 0.000 1.323 306 I HN 0.687 nan 8.210 nan 0.000 0.461 307 F N 3.651 123.574 119.950 -0.046 0.000 2.451 307 F HA 0.349 4.877 4.527 0.002 0.000 0.367 307 F C 1.482 177.350 175.800 0.113 0.000 1.100 307 F CA -0.366 57.648 58.000 0.023 0.000 1.171 307 F CB 1.394 40.404 39.000 0.017 0.000 1.405 307 F HN 0.601 nan 8.300 nan 0.000 0.482 308 S N 1.430 117.259 115.700 0.214 0.000 2.368 308 S HA -0.237 4.234 4.470 0.001 0.000 0.226 308 S C 1.233 175.893 174.600 0.099 0.000 1.044 308 S CA 1.795 60.148 58.200 0.255 0.000 1.062 308 S CB -0.227 63.152 63.200 0.297 0.000 0.931 308 S HN 0.523 nan 8.310 nan 0.000 0.440 309 F N 0.282 120.313 119.950 0.136 0.000 2.684 309 F HA 0.454 4.980 4.527 -0.000 0.000 0.298 309 F C 1.552 177.413 175.800 0.102 0.000 1.120 309 F CA -0.235 57.818 58.000 0.089 0.000 1.332 309 F CB -0.026 38.996 39.000 0.038 0.000 0.986 309 F HN 0.127 nan 8.300 nan 0.000 0.524 310 A N 0.018 122.989 122.820 0.251 0.000 2.019 310 A HA -0.169 4.151 4.320 0.001 0.000 0.219 310 A C 2.232 179.894 177.584 0.130 0.000 1.164 310 A CA 2.413 54.555 52.037 0.175 0.000 0.644 310 A CB -0.764 18.310 19.000 0.122 0.000 0.805 310 A HN 0.410 nan 8.150 nan 0.000 0.449 311 T N -4.241 110.408 114.554 0.159 0.000 2.999 311 T HA 0.154 4.504 4.350 0.001 0.000 0.247 311 T C 1.662 176.518 174.700 0.261 0.000 1.012 311 T CA 0.635 62.857 62.100 0.204 0.000 1.048 311 T CB -0.371 68.624 68.868 0.212 0.000 1.020 311 T HN 0.091 nan 8.240 nan 0.000 0.478 312 L N 2.144 123.447 121.223 0.132 0.000 2.046 312 L HA 0.286 4.627 4.340 0.001 0.000 0.208 312 L C 2.844 179.758 176.870 0.072 0.000 1.077 312 L CA 1.956 56.712 54.840 -0.140 0.000 0.747 312 L CB -0.972 40.872 42.059 -0.358 0.000 0.896 312 L HN 0.385 nan 8.230 nan 0.000 0.432 313 A N 0.444 123.371 122.820 0.177 0.000 1.858 313 A HA -0.075 4.245 4.320 0.001 0.000 0.216 313 A C -0.024 177.668 177.584 0.180 0.000 1.190 313 A CA 1.791 53.943 52.037 0.192 0.000 0.617 313 A CB -2.149 16.958 19.000 0.179 0.000 0.827 313 A HN 0.485 nan 8.150 nan 0.000 0.443 314 P HA -0.080 nan 4.420 nan 0.000 0.221 314 P C 1.539 178.904 177.300 0.109 0.000 1.150 314 P CA 1.724 64.891 63.100 0.111 0.000 0.800 314 P CB -0.126 31.628 31.700 0.091 0.000 0.787 315 A N -0.215 122.691 122.820 0.143 0.000 1.877 315 A HA -0.231 4.090 4.320 0.001 0.000 0.216 315 A C 2.389 180.046 177.584 0.122 0.000 1.186 315 A CA 1.572 53.695 52.037 0.144 0.000 0.620 315 A CB -1.943 17.194 19.000 0.228 0.000 0.822 315 A HN 0.159 nan 8.150 nan 0.000 0.443 316 Y N 0.703 121.024 120.300 0.036 0.000 2.145 316 Y HA -0.110 4.441 4.550 0.002 0.000 0.286 316 Y C 2.649 178.564 175.900 0.025 0.000 1.145 316 Y CA 1.423 59.536 58.100 0.022 0.000 1.148 316 Y CB -0.690 37.777 38.460 0.012 0.000 0.981 316 Y HN 0.303 nan 8.280 nan 0.000 0.507 317 A N 0.689 123.474 122.820 -0.059 0.000 1.908 317 A HA -0.178 4.143 4.320 0.001 0.000 0.218 317 A C 2.434 179.919 177.584 -0.165 0.000 1.181 317 A CA 2.328 54.277 52.037 -0.147 0.000 0.627 317 A CB -1.580 17.430 19.000 0.016 0.000 0.818 317 A HN 0.663 nan 8.150 nan 0.000 0.445 318 A N -0.315 122.456 122.820 -0.081 0.000 1.897 318 A HA -0.003 4.318 4.320 0.001 0.000 0.215 318 A C 2.122 179.656 177.584 -0.083 0.000 1.181 318 A CA 1.381 53.383 52.037 -0.058 0.000 0.620 318 A CB -0.574 18.418 19.000 -0.012 0.000 0.821 318 A HN 0.481 nan 8.150 nan 0.000 0.443 319 I N -0.926 119.587 120.570 -0.095 0.000 2.226 319 I HA -0.266 3.904 4.170 0.001 0.000 0.245 319 I C 2.739 178.767 176.117 -0.148 0.000 1.100 319 I CA 1.714 62.962 61.300 -0.088 0.000 1.374 319 I CB -0.294 37.678 38.000 -0.046 0.000 1.057 319 I HN 0.356 nan 8.210 nan 0.000 0.413 320 R N 0.959 121.277 120.500 -0.304 0.000 2.073 320 R HA -0.235 4.106 4.340 0.001 0.000 0.234 320 R C 2.295 178.498 176.300 -0.163 0.000 1.134 320 R CA 1.968 57.884 56.100 -0.307 0.000 0.952 320 R CB -0.237 29.708 30.300 -0.591 0.000 0.850 320 R HN 0.372 nan 8.270 nan 0.000 0.433 321 E N -0.608 119.505 120.200 -0.145 0.000 2.070 321 E HA -0.190 4.160 4.350 0.001 0.000 0.197 321 E C 1.497 178.072 176.600 -0.042 0.000 1.004 321 E CA 2.070 58.426 56.400 -0.073 0.000 0.805 321 E CB -0.012 29.653 29.700 -0.058 0.000 0.744 321 E HN 0.321 nan 8.360 nan 0.000 0.451 322 T N 1.302 115.829 114.554 -0.046 0.000 2.708 322 T HA -0.117 4.234 4.350 0.001 0.000 0.266 322 T C 1.860 176.552 174.700 -0.015 0.000 1.037 322 T CA 1.208 63.295 62.100 -0.023 0.000 1.146 322 T CB -0.165 68.689 68.868 -0.023 0.000 0.865 322 T HN 0.169 nan 8.240 nan 0.000 0.435 323 L N 0.710 121.916 121.223 -0.029 0.000 2.141 323 L HA -0.047 4.293 4.340 0.001 0.000 0.209 323 L C 2.625 179.486 176.870 -0.014 0.000 1.094 323 L CA 0.672 55.501 54.840 -0.019 0.000 0.763 323 L CB -0.598 41.447 42.059 -0.024 0.000 0.908 323 L HN 0.159 nan 8.230 nan 0.000 0.437 324 V N 0.026 119.928 119.914 -0.021 0.000 2.295 324 V HA -0.300 3.821 4.120 0.001 0.000 0.246 324 V C 2.693 178.792 176.094 0.008 0.000 1.049 324 V CA 1.905 64.196 62.300 -0.014 0.000 1.024 324 V CB -0.621 31.193 31.823 -0.015 0.000 0.648 324 V HN 0.473 nan 8.190 nan 0.000 0.447 325 R N -0.253 120.273 120.500 0.044 0.000 2.091 325 R HA -0.197 4.143 4.340 0.001 0.000 0.238 325 R C 2.296 178.650 176.300 0.090 0.000 1.136 325 R CA 1.939 58.112 56.100 0.122 0.000 0.959 325 R CB -0.400 29.957 30.300 0.094 0.000 0.856 325 R HN 0.434 nan 8.270 nan 0.000 0.437 326 L N 1.393 122.639 121.223 0.040 0.000 2.017 326 L HA -0.162 4.179 4.340 0.001 0.000 0.208 326 L C 2.477 179.350 176.870 0.005 0.000 1.073 326 L CA 1.893 56.749 54.840 0.026 0.000 0.745 326 L CB -0.711 41.355 42.059 0.012 0.000 0.894 326 L HN 0.154 nan 8.230 nan 0.000 0.432 327 R N -0.796 119.695 120.500 -0.014 0.000 2.081 327 R HA -0.162 4.179 4.340 0.001 0.000 0.235 327 R C 1.601 177.855 176.300 -0.078 0.000 1.131 327 R CA 1.964 58.042 56.100 -0.035 0.000 0.960 327 R CB -0.187 30.093 30.300 -0.034 0.000 0.856 327 R HN 0.449 nan 8.270 nan 0.000 0.436 328 D N -1.454 118.861 120.400 -0.141 0.000 2.271 328 D HA -0.019 4.622 4.640 0.001 0.000 0.206 328 D C 0.965 176.978 176.300 -0.478 0.000 0.967 328 D CA 0.939 54.739 54.000 -0.334 0.000 0.867 328 D CB 0.241 40.759 40.800 -0.470 0.000 0.960 328 D HN 0.395 nan 8.370 nan 0.000 0.509 329 H N -1.465 117.602 119.070 -0.005 0.000 3.233 329 H HA 0.291 4.847 4.556 0.001 0.000 0.263 329 H C 1.238 176.563 175.328 -0.005 0.000 1.168 329 H CA 0.596 56.641 56.048 -0.005 0.000 1.159 329 H CB 1.287 31.045 29.762 -0.006 0.000 1.593 329 H HN 0.102 nan 8.280 nan 0.000 0.580 330 G N 1.848 110.692 108.800 0.074 0.000 2.168 330 G HA2 -0.283 3.677 3.960 0.001 0.000 0.257 330 G HA3 -0.283 3.677 3.960 0.001 0.000 0.257 330 G C 0.421 175.349 174.900 0.046 0.000 0.997 330 G CA 0.801 45.928 45.100 0.045 0.000 0.708 330 G HN 0.475 nan 8.290 nan 0.000 0.520 331 V N -3.945 116.006 119.914 0.060 0.000 3.007 331 V HA 0.805 4.925 4.120 0.001 0.000 0.311 331 V C 0.979 177.092 176.094 0.032 0.000 1.120 331 V CA -0.298 62.024 62.300 0.036 0.000 0.980 331 V CB 1.676 33.515 31.823 0.027 0.000 1.033 331 V HN 0.263 nan 8.190 nan 0.000 0.429 332 V N 1.825 121.748 119.914 0.015 0.000 2.379 332 V HA 0.276 4.396 4.120 0.001 0.000 0.243 332 V C 2.178 178.273 176.094 0.002 0.000 1.035 332 V CA 1.998 64.303 62.300 0.008 0.000 1.035 332 V CB -0.698 31.125 31.823 0.001 0.000 0.673 332 V HN 1.972 nan 8.190 nan 0.000 0.457 333 G N 1.189 109.987 108.800 -0.004 0.000 2.221 333 G HA2 -0.246 3.714 3.960 0.001 0.000 0.265 333 G HA3 -0.246 3.714 3.960 0.001 0.000 0.265 333 G C 0.188 175.079 174.900 -0.015 0.000 1.041 333 G CA 0.440 45.533 45.100 -0.012 0.000 0.807 333 G HN 0.490 nan 8.290 nan 0.000 0.502 334 T N 1.911 116.456 114.554 -0.015 0.000 2.832 334 T HA 0.464 4.815 4.350 0.001 0.000 0.296 334 T C -1.618 173.070 174.700 -0.019 0.000 0.968 334 T CA -0.582 61.507 62.100 -0.018 0.000 1.107 334 T CB 1.304 70.160 68.868 -0.020 0.000 0.916 334 T HN 0.157 nan 8.240 nan 0.000 0.517 335 P HA 0.024 nan 4.420 nan 0.000 0.261 335 P C 0.203 177.491 177.300 -0.021 0.000 1.165 335 P CA 0.072 63.161 63.100 -0.018 0.000 0.759 335 P CB 0.401 32.092 31.700 -0.016 0.000 0.772 336 D N 2.043 122.431 120.400 -0.020 0.000 2.350 336 D HA -0.052 4.588 4.640 0.001 0.000 0.216 336 D C 2.067 178.352 176.300 -0.026 0.000 0.968 336 D CA 1.210 55.197 54.000 -0.023 0.000 0.894 336 D CB -0.404 40.385 40.800 -0.019 0.000 0.909 336 D HN 0.531 nan 8.370 nan 0.000 0.520 337 G N 0.131 108.917 108.800 -0.024 0.000 2.534 337 G HA2 -0.087 3.873 3.960 0.001 0.000 0.217 337 G HA3 -0.087 3.873 3.960 0.001 0.000 0.217 337 G C 0.724 175.604 174.900 -0.034 0.000 1.128 337 G CA -0.071 45.014 45.100 -0.025 0.000 0.784 337 G HN 0.185 nan 8.290 nan 0.000 0.542 338 I N 3.523 124.069 120.570 -0.039 0.000 2.213 338 I HA 0.153 4.323 4.170 0.001 0.000 0.295 338 I C 0.892 176.964 176.117 -0.075 0.000 1.172 338 I CA -0.380 60.888 61.300 -0.052 0.000 1.443 338 I CB -1.226 36.748 38.000 -0.044 0.000 1.491 338 I HN -0.025 nan 8.210 nan 0.000 0.652 339 T N 2.051 116.552 114.554 -0.089 0.000 2.902 339 T HA 0.397 4.747 4.350 0.001 0.000 0.280 339 T C -1.633 172.941 174.700 -0.210 0.000 0.992 339 T CA -1.632 60.400 62.100 -0.114 0.000 1.015 339 T CB 1.663 70.480 68.868 -0.085 0.000 1.044 339 T HN 0.093 nan 8.240 nan 0.000 0.520 340 P HA -0.117 nan 4.420 nan 0.000 0.216 340 P C 1.798 178.622 177.300 -0.794 0.000 1.153 340 P CA 0.489 63.238 63.100 -0.585 0.000 0.858 340 P CB -0.185 31.272 31.700 -0.405 0.000 0.789 341 V N 0.121 119.843 119.914 -0.320 0.000 2.407 341 V HA -0.267 3.853 4.120 0.001 0.000 0.248 341 V C 2.550 178.593 176.094 -0.084 0.000 1.055 341 V CA 2.068 64.317 62.300 -0.086 0.000 1.049 341 V CB -0.759 31.087 31.823 0.038 0.000 0.662 341 V HN -0.029 nan 8.190 nan 0.000 0.455 342 R N -0.590 119.841 120.500 -0.116 0.000 2.081 342 R HA -0.095 4.246 4.340 0.001 0.000 0.235 342 R C 2.276 178.527 176.300 -0.081 0.000 1.131 342 R CA 2.096 58.155 56.100 -0.068 0.000 0.960 342 R CB -0.401 29.862 30.300 -0.062 0.000 0.856 342 R HN 0.572 nan 8.270 nan 0.000 0.436 343 L N -0.003 121.110 121.223 -0.184 0.000 2.042 343 L HA -0.196 4.145 4.340 0.001 0.000 0.210 343 L C 2.265 179.113 176.870 -0.037 0.000 1.076 343 L CA 1.216 55.958 54.840 -0.164 0.000 0.749 343 L CB -0.514 41.379 42.059 -0.277 0.000 0.893 343 L HN 0.173 nan 8.230 nan 0.000 0.432 344 F N 0.379 120.328 119.950 -0.001 0.000 2.186 344 F HA -0.160 4.368 4.527 0.001 0.000 0.299 344 F C 2.534 178.334 175.800 -0.001 0.000 1.090 344 F CA 0.852 58.851 58.000 -0.001 0.000 1.307 344 F CB -0.907 38.093 39.000 -0.000 0.000 1.019 344 F HN 0.125 nan 8.300 nan 0.000 0.489 345 E N 0.005 120.305 120.200 0.167 0.000 2.077 345 E HA -0.155 4.196 4.350 0.001 0.000 0.193 345 E C 2.387 179.028 176.600 0.068 0.000 0.989 345 E CA 1.399 57.856 56.400 0.095 0.000 0.800 345 E CB -0.368 29.366 29.700 0.057 0.000 0.746 345 E HN 0.163 nan 8.360 nan 0.000 0.452 346 V N 0.521 120.466 119.914 0.052 0.000 2.515 346 V HA -0.214 3.906 4.120 0.001 0.000 0.250 346 V C 1.709 177.831 176.094 0.047 0.000 1.058 346 V CA 1.120 63.442 62.300 0.036 0.000 1.064 346 V CB -0.092 31.741 31.823 0.017 0.000 0.675 346 V HN 0.412 nan 8.190 nan 0.000 0.461 347 C N 1.133 120.478 119.300 0.075 0.000 2.435 347 C HA 0.574 5.035 4.460 0.001 0.000 0.326 347 C C 1.638 176.668 174.990 0.067 0.000 1.328 347 C CA 0.057 59.119 59.018 0.072 0.000 1.741 347 C CB -1.334 26.467 27.740 0.103 0.000 1.998 347 C HN 0.826 nan 8.230 nan 0.000 0.585 348 G N 0.956 109.792 108.800 0.060 0.000 2.130 348 G HA2 -0.243 3.718 3.960 0.001 0.000 0.216 348 G HA3 -0.243 3.718 3.960 0.001 0.000 0.216 348 G C 0.589 175.513 174.900 0.039 0.000 0.999 348 G CA 0.340 45.465 45.100 0.043 0.000 0.686 348 G HN 0.458 nan 8.290 nan 0.000 0.515 349 L N 0.259 121.518 121.223 0.060 0.000 2.042 349 L HA 0.003 4.344 4.340 0.001 0.000 0.210 349 L C 2.746 179.632 176.870 0.028 0.000 1.076 349 L CA 3.348 58.216 54.840 0.046 0.000 0.749 349 L CB -0.406 41.713 42.059 0.099 0.000 0.893 349 L HN 0.417 nan 8.230 nan 0.000 0.432 350 Q N -0.196 119.624 119.800 0.033 0.000 2.050 350 Q HA -0.228 4.112 4.340 0.001 0.000 0.202 350 Q C 1.901 177.910 176.000 0.016 0.000 0.980 350 Q CA 2.257 58.074 55.803 0.022 0.000 0.840 350 Q CB -0.496 28.255 28.738 0.021 0.000 0.898 350 Q HN 0.571 nan 8.270 nan 0.000 0.424 351 D N -0.200 120.212 120.400 0.019 0.000 2.116 351 D HA -0.194 4.447 4.640 0.001 0.000 0.193 351 D C 1.641 177.949 176.300 0.012 0.000 0.998 351 D CA 1.796 55.807 54.000 0.019 0.000 0.836 351 D CB -0.509 40.308 40.800 0.027 0.000 0.951 351 D HN 0.425 nan 8.370 nan 0.000 0.449 352 A N 0.483 123.306 122.820 0.006 0.000 1.902 352 A HA -0.156 4.165 4.320 0.001 0.000 0.217 352 A C 2.305 179.885 177.584 -0.008 0.000 1.181 352 A CA 1.446 53.479 52.037 -0.006 0.000 0.623 352 A CB -0.542 18.445 19.000 -0.023 0.000 0.818 352 A HN 0.166 nan 8.150 nan 0.000 0.443 353 M N -0.867 118.730 119.600 -0.005 0.000 2.159 353 M HA -0.167 4.314 4.480 0.001 0.000 0.263 353 M C 2.024 178.323 176.300 -0.001 0.000 1.063 353 M CA 1.602 56.899 55.300 -0.005 0.000 1.110 353 M CB -0.467 32.133 32.600 0.001 0.000 1.374 353 M HN 0.499 nan 8.290 nan 0.000 0.411 354 E N -0.215 119.986 120.200 0.002 0.000 2.077 354 E HA -0.175 4.175 4.350 0.001 0.000 0.193 354 E C 2.042 178.644 176.600 0.003 0.000 0.989 354 E CA 1.352 57.753 56.400 0.003 0.000 0.800 354 E CB -0.163 29.540 29.700 0.004 0.000 0.746 354 E HN 0.292 nan 8.360 nan 0.000 0.452 355 V N 1.403 121.320 119.914 0.004 0.000 2.295 355 V HA -0.287 3.833 4.120 0.001 0.000 0.246 355 V C 2.046 178.141 176.094 0.001 0.000 1.049 355 V CA 2.295 64.598 62.300 0.005 0.000 1.024 355 V CB -0.477 31.350 31.823 0.006 0.000 0.648 355 V HN 0.279 nan 8.190 nan 0.000 0.447 356 D N -0.177 120.221 120.400 -0.003 0.000 2.097 356 D HA -0.211 4.429 4.640 0.001 0.000 0.195 356 D C 2.008 178.305 176.300 -0.004 0.000 0.989 356 D CA 1.665 55.662 54.000 -0.006 0.000 0.827 356 D CB -0.179 40.614 40.800 -0.011 0.000 0.966 356 D HN 0.421 nan 8.370 nan 0.000 0.456 357 N N -0.574 118.124 118.700 -0.003 0.000 2.084 357 N HA -0.087 4.653 4.740 0.001 0.000 0.190 357 N C 1.910 177.419 175.510 -0.001 0.000 1.030 357 N CA 1.929 54.977 53.050 -0.002 0.000 0.849 357 N CB -0.655 37.831 38.487 -0.002 0.000 1.012 357 N HN 0.224 nan 8.380 nan 0.000 0.423 358 G N -0.629 108.171 108.800 -0.000 0.000 2.432 358 G HA2 -0.151 3.810 3.960 0.001 0.000 0.219 358 G HA3 -0.151 3.810 3.960 0.001 0.000 0.219 358 G C 1.325 176.226 174.900 0.001 0.000 1.135 358 G CA 0.832 45.932 45.100 0.000 0.000 0.767 358 G HN 0.491 nan 8.290 nan 0.000 0.550 359 A N -0.412 122.408 122.820 0.001 0.000 2.238 359 A HA 0.465 4.785 4.320 0.001 0.000 0.208 359 A C 1.991 179.574 177.584 -0.000 0.000 1.177 359 A CA 1.280 53.317 52.037 0.001 0.000 0.804 359 A CB -0.420 18.581 19.000 0.001 0.000 0.823 359 A HN 1.574 nan 8.150 nan 0.000 0.482 360 G N -2.041 106.758 108.800 -0.001 0.000 2.141 360 G HA2 -0.035 3.925 3.960 0.001 0.000 0.231 360 G HA3 -0.035 3.925 3.960 0.001 0.000 0.231 360 G C 0.724 175.622 174.900 -0.002 0.000 0.984 360 G CA 0.299 45.398 45.100 -0.001 0.000 0.660 360 G HN 1.305 nan 8.290 nan 0.000 0.525 361 G N 0.000 108.798 108.800 -0.003 0.000 5.446 361 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 361 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 361 G CA 0.000 45.097 45.100 -0.004 0.000 0.502 361 G HN 0.000 nan 8.290 nan 0.000 0.925