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 2ov3_1_A DATA FIRST_RESID 47 DATA SEQUENCE DAMDITVSIP PQQYFLEKIG GDLVRVSVLV PGNNDPHTYE PKPQQLAALS DATA SEQUENCE EAEAYVLIGL GFEQPWLEKL KAANANMKLI DSAQGITPLE MPGRLXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXMVA DPHIWLSPTL VKRQATTIAK DATA SEQUENCE ELAELDPDNR DQYEANLAAF LAELERLNQE LGQILQPLPQ RKFIVFHPSW DATA SEQUENCE AYFARDYNLV QIPIEVEGQE PSAQELKQLI DTAKENNLTM VFGETQFSTK DATA SEQUENCE SSEAIAAEIG AGVELLDPLA ADWSSNLKAV AQKIANANSA QP 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 47 D HA 0.000 nan 4.640 nan 0.000 0.175 47 D C 0.000 176.306 176.300 0.009 0.000 2.045 47 D CA 0.000 54.002 54.000 0.004 0.000 0.868 47 D CB 0.000 40.801 40.800 0.002 0.000 0.688 48 A N 1.215 124.038 122.820 0.005 0.000 2.548 48 A HA 0.301 4.610 4.320 -0.018 0.000 0.247 48 A C 0.539 178.131 177.584 0.014 0.000 1.067 48 A CA 0.384 52.427 52.037 0.009 0.000 0.757 48 A CB -0.374 18.626 19.000 -0.001 0.000 0.996 48 A HN 0.521 nan 8.150 nan 0.000 0.504 49 M N 2.852 122.469 119.600 0.027 0.000 2.219 49 M HA 0.082 4.551 4.480 -0.018 0.000 0.353 49 M C -0.749 175.555 176.300 0.007 0.000 1.304 49 M CA 0.005 55.319 55.300 0.024 0.000 1.115 49 M CB 0.274 32.900 32.600 0.042 0.000 1.664 49 M HN 0.607 nan 8.290 nan 0.000 0.459 50 D N 6.296 126.697 120.400 0.001 0.000 2.365 50 D HA 0.311 4.940 4.640 -0.018 0.000 0.237 50 D C -0.810 175.480 176.300 -0.015 0.000 1.190 50 D CA 0.117 54.111 54.000 -0.010 0.000 0.867 50 D CB 0.405 41.202 40.800 -0.005 0.000 1.050 50 D HN 0.365 nan 8.370 nan 0.000 0.491 51 I N 1.338 121.886 120.570 -0.036 0.000 2.493 51 I HA 0.222 4.381 4.170 -0.018 0.000 0.298 51 I C 0.685 176.740 176.117 -0.104 0.000 0.998 51 I CA -0.342 60.924 61.300 -0.057 0.000 1.137 51 I CB 2.087 40.046 38.000 -0.068 0.000 1.310 51 I HN 0.016 nan 8.210 nan 0.000 0.445 52 T N 5.057 119.520 114.554 -0.151 0.000 2.888 52 T HA 0.770 5.109 4.350 -0.018 0.000 0.284 52 T C -0.565 173.780 174.700 -0.592 0.000 1.017 52 T CA -0.579 61.356 62.100 -0.276 0.000 1.022 52 T CB 1.734 70.516 68.868 -0.144 0.000 1.013 52 T HN 0.489 nan 8.240 nan 0.000 0.465 53 V N -0.233 119.345 119.914 -0.561 0.000 3.040 53 V HA 0.647 4.756 4.120 -0.018 0.000 0.312 53 V C 0.716 176.523 176.094 -0.478 0.000 1.115 53 V CA -0.681 61.270 62.300 -0.583 0.000 0.998 53 V CB 1.818 33.436 31.823 -0.342 0.000 1.042 53 V HN 0.755 nan 8.190 nan 0.000 0.433 54 S N 2.212 117.747 115.700 -0.276 0.000 2.395 54 S HA 0.275 4.734 4.470 -0.018 0.000 0.225 54 S C 0.624 175.144 174.600 -0.134 0.000 1.027 54 S CA 1.560 59.757 58.200 -0.005 0.000 0.965 54 S CB -0.534 62.897 63.200 0.384 0.000 0.812 54 S HN 0.863 nan 8.310 nan 0.000 0.482 55 I N -3.080 117.349 120.570 -0.235 0.000 2.969 55 I HA 0.447 4.606 4.170 -0.018 0.000 0.307 55 I C -2.781 173.131 176.117 -0.342 0.000 1.149 55 I CA -2.847 58.266 61.300 -0.312 0.000 1.008 55 I CB 1.679 39.417 38.000 -0.437 0.000 1.232 55 I HN -0.290 nan 8.210 nan 0.000 0.435 56 P HA -0.083 nan 4.420 nan 0.000 0.216 56 P C -1.615 175.511 177.300 -0.289 0.000 1.154 56 P CA 2.259 65.224 63.100 -0.225 0.000 0.865 56 P CB -1.066 30.549 31.700 -0.142 0.000 0.789 57 P HA -0.163 nan 4.420 nan 0.000 0.218 57 P C 1.574 178.155 177.300 -1.198 0.000 1.148 57 P CA 1.566 64.321 63.100 -0.575 0.000 0.822 57 P CB -0.509 30.960 31.700 -0.385 0.000 0.784 58 Q N -0.671 118.604 119.800 -0.875 0.000 2.119 58 Q HA -0.222 4.107 4.340 -0.018 0.000 0.201 58 Q C 2.372 178.070 176.000 -0.504 0.000 0.972 58 Q CA 1.203 56.570 55.803 -0.728 0.000 0.847 58 Q CB -0.465 28.054 28.738 -0.365 0.000 0.903 58 Q HN 0.367 nan 8.270 nan 0.000 0.433 59 Q N 0.019 119.593 119.800 -0.376 0.000 2.096 59 Q HA -0.258 4.071 4.340 -0.018 0.000 0.204 59 Q C 1.815 177.695 176.000 -0.199 0.000 0.982 59 Q CA 1.439 57.101 55.803 -0.235 0.000 0.850 59 Q CB -0.201 28.430 28.738 -0.177 0.000 0.901 59 Q HN 0.437 nan 8.270 nan 0.000 0.422 60 Y N 0.361 120.428 120.300 -0.389 0.000 2.081 60 Y HA -0.287 4.252 4.550 -0.018 0.000 0.280 60 Y C 1.651 177.427 175.900 -0.205 0.000 1.163 60 Y CA 2.312 60.257 58.100 -0.259 0.000 1.135 60 Y CB -0.552 37.780 38.460 -0.214 0.000 0.970 60 Y HN 0.190 nan 8.280 nan 0.000 0.498 61 F N -1.395 118.475 119.950 -0.134 0.000 2.134 61 F HA -0.268 4.247 4.527 -0.019 0.000 0.299 61 F C 2.237 177.864 175.800 -0.288 0.000 1.097 61 F CA 0.100 57.930 58.000 -0.282 0.000 1.264 61 F CB -0.417 38.528 39.000 -0.091 0.000 1.001 61 F HN 0.104 nan 8.300 nan 0.000 0.479 62 L N 0.364 121.559 121.223 -0.047 0.000 2.093 62 L HA -0.161 4.168 4.340 -0.018 0.000 0.208 62 L C 2.301 179.104 176.870 -0.112 0.000 1.085 62 L CA 1.708 56.505 54.840 -0.071 0.000 0.755 62 L CB -1.017 40.990 42.059 -0.088 0.000 0.904 62 L HN 0.127 nan 8.230 nan 0.000 0.435 63 E N -0.147 119.947 120.200 -0.177 0.000 2.047 63 E HA -0.162 4.177 4.350 -0.018 0.000 0.191 63 E C 2.165 178.621 176.600 -0.240 0.000 0.987 63 E CA 0.940 57.227 56.400 -0.188 0.000 0.799 63 E CB 0.118 29.691 29.700 -0.212 0.000 0.752 63 E HN 0.087 nan 8.360 nan 0.000 0.449 64 K N 0.017 120.172 120.400 -0.409 0.000 2.103 64 K HA -0.106 4.203 4.320 -0.018 0.000 0.207 64 K C 2.146 178.591 176.600 -0.258 0.000 1.048 64 K CA 1.111 57.106 56.287 -0.485 0.000 0.930 64 K CB -0.224 31.629 32.500 -1.077 0.000 0.716 64 K HN 0.294 nan 8.250 nan 0.000 0.444 65 I N -0.790 119.680 120.570 -0.167 0.000 2.494 65 I HA -0.062 4.097 4.170 -0.018 0.000 0.250 65 I C 2.292 178.486 176.117 0.129 0.000 1.112 65 I CA 1.056 62.365 61.300 0.015 0.000 1.438 65 I CB -0.231 37.798 38.000 0.048 0.000 1.111 65 I HN 0.121 nan 8.210 nan 0.000 0.431 66 G N -0.047 108.808 108.800 0.091 0.000 2.595 66 G HA2 0.340 4.289 3.960 -0.018 0.000 0.213 66 G HA3 0.340 4.289 3.960 -0.018 0.000 0.213 66 G C 1.127 176.057 174.900 0.051 0.000 1.141 66 G CA 0.620 45.832 45.100 0.187 0.000 0.806 66 G HN 0.533 nan 8.290 nan 0.000 0.530 67 G N 1.461 110.248 108.800 -0.023 0.000 2.574 67 G HA2 -0.364 3.585 3.960 -0.018 0.000 0.286 67 G HA3 -0.364 3.585 3.960 -0.018 0.000 0.286 67 G C 0.735 175.612 174.900 -0.038 0.000 1.212 67 G CA 0.888 45.957 45.100 -0.051 0.000 0.979 67 G HN 0.746 nan 8.290 nan 0.000 0.557 68 D N 0.795 121.169 120.400 -0.042 0.000 2.336 68 D HA 0.178 4.808 4.640 -0.018 0.000 0.229 68 D C 2.065 178.352 176.300 -0.022 0.000 1.061 68 D CA 0.531 54.511 54.000 -0.033 0.000 0.875 68 D CB -0.164 40.615 40.800 -0.036 0.000 0.904 68 D HN 0.490 nan 8.370 nan 0.000 0.525 69 L N 0.059 121.276 121.223 -0.011 0.000 2.567 69 L HA 0.180 4.509 4.340 -0.018 0.000 0.225 69 L C 0.567 177.475 176.870 0.063 0.000 1.119 69 L CA -0.155 54.697 54.840 0.020 0.000 0.871 69 L CB 0.167 42.229 42.059 0.006 0.000 1.036 69 L HN 0.071 nan 8.230 nan 0.000 0.459 70 V N -2.672 117.266 119.914 0.039 0.000 2.962 70 V HA 0.565 4.674 4.120 -0.018 0.000 0.313 70 V C -0.672 175.417 176.094 -0.010 0.000 1.099 70 V CA -0.931 61.382 62.300 0.023 0.000 0.971 70 V CB 2.443 34.279 31.823 0.022 0.000 1.028 70 V HN 0.169 nan 8.190 nan 0.000 0.430 71 R N 2.475 122.963 120.500 -0.019 0.000 2.412 71 R HA 0.699 5.028 4.340 -0.018 0.000 0.304 71 R C -1.545 174.726 176.300 -0.048 0.000 1.066 71 R CA -0.400 55.681 56.100 -0.032 0.000 0.923 71 R CB 1.659 31.945 30.300 -0.024 0.000 1.156 71 R HN 0.811 nan 8.270 nan 0.000 0.513 72 V N 2.838 122.713 119.914 -0.065 0.000 2.546 72 V HA 0.328 4.437 4.120 -0.018 0.000 0.284 72 V C 0.113 176.148 176.094 -0.098 0.000 1.050 72 V CA -0.192 62.053 62.300 -0.092 0.000 0.981 72 V CB 1.639 33.395 31.823 -0.112 0.000 0.990 72 V HN 0.710 nan 8.190 nan 0.000 0.474 73 S N 2.831 118.459 115.700 -0.118 0.000 2.500 73 S HA 0.673 5.132 4.470 -0.018 0.000 0.301 73 S C -0.568 173.932 174.600 -0.166 0.000 1.092 73 S CA -0.540 57.590 58.200 -0.117 0.000 1.030 73 S CB 1.951 65.099 63.200 -0.087 0.000 1.031 73 S HN 0.454 nan 8.310 nan 0.000 0.483 74 V N 4.135 123.951 119.914 -0.163 0.000 2.435 74 V HA 0.326 4.435 4.120 -0.018 0.000 0.290 74 V C 0.765 176.734 176.094 -0.208 0.000 1.030 74 V CA -0.511 61.665 62.300 -0.206 0.000 0.881 74 V CB 1.468 33.170 31.823 -0.200 0.000 0.983 74 V HN 0.840 nan 8.190 nan 0.000 0.445 75 L N 5.910 126.987 121.223 -0.243 0.000 2.102 75 L HA 0.219 4.548 4.340 -0.018 0.000 0.202 75 L C 0.746 177.311 176.870 -0.508 0.000 1.076 75 L CA 1.813 56.489 54.840 -0.273 0.000 0.761 75 L CB 0.402 42.318 42.059 -0.238 0.000 0.921 75 L HN 0.468 nan 8.230 nan 0.000 0.444 76 V N 1.711 121.270 119.914 -0.592 0.000 2.350 76 V HA 0.373 4.482 4.120 -0.018 0.000 0.276 76 V C -2.185 173.608 176.094 -0.502 0.000 1.028 76 V CA -1.714 60.070 62.300 -0.861 0.000 0.860 76 V CB 0.644 32.023 31.823 -0.738 0.000 0.990 76 V HN 0.133 nan 8.190 nan 0.000 0.453 77 P HA 0.131 nan 4.420 nan 0.000 0.269 77 P C 1.139 178.323 177.300 -0.193 0.000 1.215 77 P CA 0.116 63.075 63.100 -0.236 0.000 0.780 77 P CB 0.789 32.394 31.700 -0.158 0.000 0.898 78 G N 2.275 110.999 108.800 -0.127 0.000 2.448 78 G HA2 -0.236 3.713 3.960 -0.018 0.000 0.219 78 G HA3 -0.236 3.713 3.960 -0.018 0.000 0.219 78 G C 0.858 175.720 174.900 -0.064 0.000 1.127 78 G CA 0.481 45.531 45.100 -0.084 0.000 0.766 78 G HN 0.646 nan 8.290 nan 0.000 0.552 79 N N 0.145 118.807 118.700 -0.065 0.000 2.370 79 N HA 0.036 4.765 4.740 -0.018 0.000 0.198 79 N C 0.119 175.579 175.510 -0.084 0.000 1.156 79 N CA -0.187 52.830 53.050 -0.055 0.000 0.839 79 N CB -0.360 38.106 38.487 -0.034 0.000 0.989 79 N HN 0.355 nan 8.380 nan 0.000 0.468 80 N N -0.072 118.563 118.700 -0.109 0.000 2.384 80 N HA 0.094 4.823 4.740 -0.018 0.000 0.301 80 N C -1.579 173.838 175.510 -0.154 0.000 1.133 80 N CA -0.714 52.275 53.050 -0.102 0.000 0.853 80 N CB 1.217 39.672 38.487 -0.053 0.000 1.241 80 N HN 0.073 nan 8.380 nan 0.000 0.502 81 D N 1.776 122.081 120.400 -0.159 0.000 2.365 81 D HA 0.130 4.759 4.640 -0.018 0.000 0.237 81 D C -1.529 174.792 176.300 0.034 0.000 1.190 81 D CA -2.178 51.715 54.000 -0.178 0.000 0.867 81 D CB 1.064 41.717 40.800 -0.244 0.000 1.050 81 D HN 0.281 nan 8.370 nan 0.000 0.491 82 P HA -0.152 nan 4.420 nan 0.000 0.225 82 P C 0.773 178.049 177.300 -0.039 0.000 1.148 82 P CA 0.841 63.923 63.100 -0.029 0.000 0.779 82 P CB 0.189 31.814 31.700 -0.125 0.000 0.780 83 H N 0.267 119.445 119.070 0.179 0.000 2.495 83 H HA 0.033 4.580 4.556 -0.015 0.000 0.287 83 H C 1.153 176.584 175.328 0.172 0.000 1.033 83 H CA 1.898 58.042 56.048 0.160 0.000 1.307 83 H CB -0.258 29.675 29.762 0.286 0.000 1.401 83 H HN 0.302 nan 8.280 nan 0.000 0.555 84 T N -3.309 111.425 114.554 0.299 0.000 3.339 84 T HA 0.081 4.420 4.350 -0.018 0.000 0.292 84 T C -0.253 174.572 174.700 0.210 0.000 1.012 84 T CA -0.577 61.662 62.100 0.232 0.000 0.937 84 T CB -0.837 68.154 68.868 0.204 0.000 1.164 84 T HN 0.029 nan 8.240 nan 0.000 0.509 85 Y N 2.084 122.482 120.300 0.163 0.000 2.299 85 Y HA 0.587 5.125 4.550 -0.019 0.000 0.326 85 Y C -0.049 175.886 175.900 0.059 0.000 1.164 85 Y CA -0.852 57.283 58.100 0.059 0.000 1.234 85 Y CB 1.249 39.680 38.460 -0.048 0.000 1.219 85 Y HN 0.240 nan 8.280 nan 0.000 0.497 86 E N 7.746 127.374 120.200 -0.953 0.000 2.216 86 E HA 0.411 4.750 4.350 -0.018 0.000 0.260 86 E C -2.872 173.156 176.600 -0.953 0.000 0.880 86 E CA -2.964 53.054 56.400 -0.636 0.000 0.765 86 E CB 1.276 30.776 29.700 -0.333 0.000 1.174 86 E HN 0.298 nan 8.360 nan 0.000 0.417 87 P HA 0.043 nan 4.420 nan 0.000 0.268 87 P C -0.805 176.358 177.300 -0.229 0.000 1.205 87 P CA -0.264 62.643 63.100 -0.323 0.000 0.771 87 P CB 0.587 32.141 31.700 -0.244 0.000 0.858 88 K N 4.453 124.768 120.400 -0.141 0.000 2.154 88 K HA 0.213 4.522 4.320 -0.018 0.000 0.264 88 K C -1.403 175.160 176.600 -0.062 0.000 1.008 88 K CA -2.391 53.836 56.287 -0.100 0.000 0.937 88 K CB -0.285 32.178 32.500 -0.062 0.000 1.002 88 K HN 0.279 nan 8.250 nan 0.000 0.469 89 P HA -0.263 nan 4.420 nan 0.000 0.216 89 P C 1.228 178.514 177.300 -0.024 0.000 1.150 89 P CA 1.529 64.608 63.100 -0.034 0.000 0.843 89 P CB 0.344 32.026 31.700 -0.030 0.000 0.787 90 Q N -0.057 119.728 119.800 -0.024 0.000 2.124 90 Q HA -0.197 4.132 4.340 -0.018 0.000 0.202 90 Q C 2.398 178.389 176.000 -0.015 0.000 0.977 90 Q CA 1.405 57.198 55.803 -0.018 0.000 0.850 90 Q CB -0.235 28.492 28.738 -0.018 0.000 0.901 90 Q HN 0.344 nan 8.270 nan 0.000 0.429 91 Q N -0.039 119.750 119.800 -0.018 0.000 2.079 91 Q HA -0.106 4.223 4.340 -0.018 0.000 0.200 91 Q C 2.222 178.220 176.000 -0.004 0.000 0.974 91 Q CA 1.152 56.947 55.803 -0.013 0.000 0.840 91 Q CB 0.023 28.750 28.738 -0.018 0.000 0.898 91 Q HN 0.411 nan 8.270 nan 0.000 0.430 92 L N 0.140 121.357 121.223 -0.011 0.000 2.093 92 L HA -0.155 4.174 4.340 -0.018 0.000 0.208 92 L C 2.504 179.376 176.870 0.003 0.000 1.085 92 L CA 0.879 55.718 54.840 -0.002 0.000 0.755 92 L CB -0.585 41.468 42.059 -0.009 0.000 0.904 92 L HN 0.204 nan 8.230 nan 0.000 0.435 93 A N 0.217 123.035 122.820 -0.002 0.000 1.877 93 A HA -0.146 4.163 4.320 -0.018 0.000 0.216 93 A C 2.525 180.111 177.584 0.004 0.000 1.186 93 A CA 1.634 53.671 52.037 -0.001 0.000 0.620 93 A CB -0.710 18.287 19.000 -0.005 0.000 0.822 93 A HN 0.378 nan 8.150 nan 0.000 0.443 94 A N -0.360 122.462 122.820 0.003 0.000 2.070 94 A HA -0.005 4.304 4.320 -0.018 0.000 0.220 94 A C 2.013 179.607 177.584 0.017 0.000 1.159 94 A CA 1.274 53.314 52.037 0.005 0.000 0.656 94 A CB -0.619 18.380 19.000 -0.002 0.000 0.800 94 A HN 0.488 nan 8.150 nan 0.000 0.453 95 L N 0.646 121.886 121.223 0.028 0.000 2.349 95 L HA -0.182 4.147 4.340 -0.018 0.000 0.220 95 L C 2.755 179.647 176.870 0.038 0.000 1.130 95 L CA 1.291 56.161 54.840 0.050 0.000 0.791 95 L CB -0.419 41.675 42.059 0.059 0.000 0.918 95 L HN 0.637 nan 8.230 nan 0.000 0.444 96 S N -1.218 114.495 115.700 0.023 0.000 2.507 96 S HA -0.105 4.354 4.470 -0.018 0.000 0.235 96 S C 1.550 176.161 174.600 0.017 0.000 0.988 96 S CA 0.673 58.883 58.200 0.018 0.000 0.944 96 S CB -0.086 63.120 63.200 0.010 0.000 0.762 96 S HN 0.438 nan 8.310 nan 0.000 0.526 97 E N 1.360 121.571 120.200 0.017 0.000 2.415 97 E HA 0.361 4.700 4.350 -0.018 0.000 0.197 97 E C 0.755 177.366 176.600 0.018 0.000 1.007 97 E CA 0.430 56.838 56.400 0.014 0.000 0.890 97 E CB -0.048 29.657 29.700 0.007 0.000 0.891 97 E HN 0.633 nan 8.360 nan 0.000 0.496 98 A N 1.992 124.830 122.820 0.030 0.000 2.522 98 A HA -0.002 4.307 4.320 -0.018 0.000 0.256 98 A C 0.982 178.589 177.584 0.039 0.000 1.086 98 A CA 0.082 52.142 52.037 0.038 0.000 0.763 98 A CB 0.114 19.160 19.000 0.076 0.000 1.024 98 A HN 0.037 nan 8.150 nan 0.000 0.502 99 E N 1.180 121.395 120.200 0.026 0.000 2.285 99 E HA 0.183 4.522 4.350 -0.018 0.000 0.194 99 E C 0.701 177.320 176.600 0.032 0.000 0.997 99 E CA 0.995 57.409 56.400 0.023 0.000 0.845 99 E CB 0.106 29.814 29.700 0.013 0.000 0.782 99 E HN 0.814 nan 8.360 nan 0.000 0.491 100 A N 0.170 123.016 122.820 0.044 0.000 2.564 100 A HA 0.560 4.869 4.320 -0.018 0.000 0.291 100 A C -2.146 175.515 177.584 0.128 0.000 1.102 100 A CA -0.640 51.440 52.037 0.070 0.000 0.660 100 A CB 1.026 20.044 19.000 0.031 0.000 1.283 100 A HN 0.157 nan 8.150 nan 0.000 0.430 101 Y N 0.238 120.540 120.300 0.004 0.000 2.396 101 Y HA 0.534 5.073 4.550 -0.019 0.000 0.332 101 Y C -1.131 174.781 175.900 0.019 0.000 1.034 101 Y CA -0.708 57.401 58.100 0.014 0.000 1.057 101 Y CB 2.065 40.545 38.460 0.034 0.000 1.220 101 Y HN 0.543 nan 8.280 nan 0.000 0.440 102 V N 7.863 127.743 119.914 -0.056 0.000 2.339 102 V HA 0.226 4.335 4.120 -0.018 0.000 0.261 102 V C 0.085 176.266 176.094 0.145 0.000 1.058 102 V CA -0.440 61.880 62.300 0.033 0.000 0.897 102 V CB 0.087 31.874 31.823 -0.060 0.000 1.052 102 V HN 0.623 nan 8.190 nan 0.000 0.480 103 L N 4.382 125.783 121.223 0.295 0.000 2.436 103 L HA 0.332 4.662 4.340 -0.018 0.000 0.265 103 L C 1.279 178.256 176.870 0.177 0.000 1.168 103 L CA -0.214 54.813 54.840 0.312 0.000 0.815 103 L CB 0.799 42.994 42.059 0.228 0.000 1.109 103 L HN 0.437 nan 8.230 nan 0.000 0.462 104 I N 0.831 121.511 120.570 0.182 0.000 2.584 104 I HA 0.072 4.232 4.170 -0.018 0.000 0.255 104 I C 1.271 177.445 176.117 0.094 0.000 1.145 104 I CA 1.201 62.551 61.300 0.084 0.000 1.462 104 I CB -0.311 37.643 38.000 -0.076 0.000 1.102 104 I HN 0.908 nan 8.210 nan 0.000 0.433 105 G N -0.011 108.870 108.800 0.135 0.000 2.660 105 G HA2 -0.238 3.711 3.960 -0.018 0.000 0.215 105 G HA3 -0.238 3.711 3.960 -0.018 0.000 0.215 105 G C 0.307 175.273 174.900 0.110 0.000 1.345 105 G CA -0.428 44.732 45.100 0.100 0.000 0.877 105 G HN 0.282 nan 8.290 nan 0.000 0.549 106 L N -0.661 120.611 121.223 0.081 0.000 3.737 106 L HA -0.156 4.173 4.340 -0.018 0.000 0.418 106 L C 1.929 178.866 176.870 0.111 0.000 1.216 106 L CA 1.484 56.378 54.840 0.090 0.000 0.915 106 L CB -1.607 40.510 42.059 0.097 0.000 1.834 106 L HN 2.998 nan 8.230 nan 0.000 0.943 107 G N -1.195 107.655 108.800 0.085 0.000 2.198 107 G HA2 -0.372 3.577 3.960 -0.018 0.000 0.260 107 G HA3 -0.372 3.577 3.960 -0.018 0.000 0.260 107 G C 0.307 175.258 174.900 0.086 0.000 1.025 107 G CA 0.428 45.560 45.100 0.053 0.000 0.769 107 G HN 0.509 nan 8.290 nan 0.000 0.507 108 F N 0.497 120.411 119.950 -0.060 0.000 2.293 108 F HA 0.265 4.780 4.527 -0.020 0.000 0.297 108 F C 2.017 177.616 175.800 -0.337 0.000 1.089 108 F CA 1.674 59.621 58.000 -0.089 0.000 1.377 108 F CB 0.314 39.313 39.000 -0.002 0.000 1.051 108 F HN 0.226 nan 8.300 nan 0.000 0.511 109 E N -0.497 119.517 120.200 -0.310 0.000 2.474 109 E HA -0.030 4.309 4.350 -0.018 0.000 0.195 109 E C 1.666 177.832 176.600 -0.724 0.000 1.039 109 E CA -0.012 55.918 56.400 -0.783 0.000 0.881 109 E CB -0.073 29.489 29.700 -0.229 0.000 0.970 109 E HN 0.277 nan 8.360 nan 0.000 0.486 110 Q N 1.230 120.758 119.800 -0.455 0.000 2.133 110 Q HA -0.145 4.184 4.340 -0.018 0.000 0.208 110 Q C -0.847 174.932 176.000 -0.367 0.000 0.991 110 Q CA 2.020 57.639 55.803 -0.307 0.000 0.867 110 Q CB -1.151 27.478 28.738 -0.181 0.000 0.911 110 Q HN 0.207 nan 8.270 nan 0.000 0.417 111 P HA -0.142 nan 4.420 nan 0.000 0.216 111 P C 0.102 177.237 177.300 -0.275 0.000 1.150 111 P CA 1.558 64.397 63.100 -0.434 0.000 0.837 111 P CB -0.224 31.169 31.700 -0.511 0.000 0.786 112 W N -2.828 118.444 121.300 -0.046 0.000 2.702 112 W HA 0.416 5.066 4.660 -0.016 0.000 0.369 112 W C 1.334 177.805 176.519 -0.080 0.000 0.987 112 W CA -0.474 56.840 57.345 -0.052 0.000 1.702 112 W CB -1.304 28.135 29.460 -0.034 0.000 1.138 112 W HN -0.078 nan 8.180 nan 0.000 0.552 113 L N 1.276 122.454 121.223 -0.074 0.000 2.010 113 L HA -0.281 4.048 4.340 -0.018 0.000 0.219 113 L C 2.588 179.433 176.870 -0.042 0.000 1.077 113 L CA 1.934 56.724 54.840 -0.082 0.000 0.773 113 L CB -0.053 41.936 42.059 -0.116 0.000 0.892 113 L HN -0.153 nan 8.230 nan 0.000 0.436 114 E N -0.068 120.118 120.200 -0.023 0.000 2.072 114 E HA -0.222 4.117 4.350 -0.018 0.000 0.191 114 E C 2.113 178.715 176.600 0.003 0.000 0.985 114 E CA 1.108 57.501 56.400 -0.013 0.000 0.801 114 E CB -0.140 29.555 29.700 -0.009 0.000 0.750 114 E HN 0.538 nan 8.360 nan 0.000 0.452 115 K N 0.570 120.990 120.400 0.033 0.000 2.152 115 K HA -0.098 4.211 4.320 -0.018 0.000 0.206 115 K C 2.345 178.953 176.600 0.014 0.000 1.048 115 K CA 0.706 57.014 56.287 0.036 0.000 0.933 115 K CB -0.167 32.375 32.500 0.070 0.000 0.721 115 K HN 0.119 nan 8.250 nan 0.000 0.447 116 L N 0.973 122.193 121.223 -0.004 0.000 2.005 116 L HA -0.192 4.137 4.340 -0.018 0.000 0.207 116 L C 2.369 179.207 176.870 -0.054 0.000 1.072 116 L CA 1.406 56.206 54.840 -0.066 0.000 0.744 116 L CB -0.392 41.547 42.059 -0.201 0.000 0.895 116 L HN 0.110 nan 8.230 nan 0.000 0.433 117 K N 0.026 120.397 120.400 -0.048 0.000 2.147 117 K HA -0.136 4.173 4.320 -0.018 0.000 0.205 117 K C 2.136 178.727 176.600 -0.015 0.000 1.049 117 K CA 1.293 57.561 56.287 -0.031 0.000 0.936 117 K CB -0.167 32.317 32.500 -0.027 0.000 0.722 117 K HN 0.298 nan 8.250 nan 0.000 0.446 118 A N 1.144 123.958 122.820 -0.011 0.000 1.968 118 A HA -0.008 4.301 4.320 -0.018 0.000 0.217 118 A C 2.265 179.848 177.584 -0.002 0.000 1.169 118 A CA 1.490 53.524 52.037 -0.004 0.000 0.638 118 A CB -0.334 18.665 19.000 -0.001 0.000 0.812 118 A HN 0.307 nan 8.150 nan 0.000 0.446 119 A N -1.034 121.785 122.820 -0.002 0.000 1.929 119 A HA 0.059 4.368 4.320 -0.018 0.000 0.216 119 A C 0.949 178.537 177.584 0.006 0.000 1.176 119 A CA 1.342 53.381 52.037 0.004 0.000 0.628 119 A CB -0.099 18.905 19.000 0.008 0.000 0.816 119 A HN 0.464 nan 8.150 nan 0.000 0.444 120 N N -2.353 116.350 118.700 0.004 0.000 2.752 120 N HA 0.365 5.094 4.740 -0.018 0.000 0.268 120 N C -0.052 175.461 175.510 0.004 0.000 1.190 120 N CA 0.404 53.459 53.050 0.009 0.000 0.897 120 N CB 1.279 39.778 38.487 0.020 0.000 1.515 120 N HN 0.048 nan 8.380 nan 0.000 0.567 121 A N 2.876 125.698 122.820 0.003 0.000 2.067 121 A HA -0.003 4.306 4.320 -0.018 0.000 0.217 121 A C 1.336 178.923 177.584 0.006 0.000 1.156 121 A CA 0.785 52.822 52.037 0.001 0.000 0.683 121 A CB -0.063 18.938 19.000 0.000 0.000 0.808 121 A HN 0.694 nan 8.150 nan 0.000 0.455 122 N N -0.607 118.099 118.700 0.009 0.000 2.416 122 N HA 0.013 4.742 4.740 -0.018 0.000 0.177 122 N C 0.743 176.264 175.510 0.018 0.000 1.036 122 N CA 0.199 53.257 53.050 0.012 0.000 0.901 122 N CB -0.307 38.187 38.487 0.012 0.000 0.976 122 N HN 0.587 nan 8.380 nan 0.000 0.444 123 M N 1.933 121.548 119.600 0.024 0.000 2.327 123 M HA -0.034 4.436 4.480 -0.018 0.000 0.353 123 M C 0.052 176.377 176.300 0.042 0.000 1.539 123 M CA -0.103 55.222 55.300 0.041 0.000 1.039 123 M CB 0.457 33.090 32.600 0.055 0.000 1.967 123 M HN -0.263 nan 8.290 nan 0.000 0.459 124 K N 5.884 126.312 120.400 0.046 0.000 2.349 124 K HA 0.298 4.607 4.320 -0.018 0.000 0.288 124 K C -1.404 175.238 176.600 0.071 0.000 1.058 124 K CA 0.043 56.355 56.287 0.042 0.000 0.953 124 K CB 0.214 32.730 32.500 0.027 0.000 0.997 124 K HN 0.729 nan 8.250 nan 0.000 0.477 125 L N 6.728 127.987 121.223 0.059 0.000 2.281 125 L HA 0.371 4.700 4.340 -0.018 0.000 0.285 125 L C -0.072 176.846 176.870 0.080 0.000 1.074 125 L CA -0.535 54.356 54.840 0.086 0.000 0.817 125 L CB 0.590 42.672 42.059 0.039 0.000 1.168 125 L HN 0.549 nan 8.230 nan 0.000 0.434 126 I N 2.707 123.343 120.570 0.111 0.000 2.306 126 I HA 0.121 4.280 4.170 -0.018 0.000 0.288 126 I C -0.075 176.093 176.117 0.084 0.000 1.036 126 I CA -0.429 60.914 61.300 0.073 0.000 1.221 126 I CB 1.196 39.226 38.000 0.049 0.000 1.385 126 I HN 0.493 nan 8.210 nan 0.000 0.472 127 D N 4.808 125.245 120.400 0.061 0.000 2.402 127 D HA 0.024 4.653 4.640 -0.018 0.000 0.235 127 D C 1.338 177.665 176.300 0.045 0.000 1.226 127 D CA -0.053 53.982 54.000 0.060 0.000 0.918 127 D CB 0.955 41.780 40.800 0.042 0.000 1.043 127 D HN 0.570 nan 8.370 nan 0.000 0.506 128 S N 2.298 118.030 115.700 0.054 0.000 2.555 128 S HA -0.038 4.421 4.470 -0.018 0.000 0.230 128 S C 1.612 176.224 174.600 0.019 0.000 0.978 128 S CA 0.413 58.635 58.200 0.036 0.000 0.934 128 S CB 0.138 63.370 63.200 0.054 0.000 0.766 128 S HN 0.376 nan 8.310 nan 0.000 0.533 129 A N 1.021 123.854 122.820 0.022 0.000 2.238 129 A HA 0.237 4.547 4.320 -0.018 0.000 0.210 129 A C 1.003 178.587 177.584 -0.000 0.000 1.179 129 A CA -0.285 51.752 52.037 0.001 0.000 0.827 129 A CB -0.444 18.561 19.000 0.007 0.000 0.856 129 A HN 0.799 nan 8.150 nan 0.000 0.488 130 Q N -1.396 118.409 119.800 0.008 0.000 2.349 130 Q HA 0.388 4.717 4.340 -0.018 0.000 0.287 130 Q C 0.893 176.893 176.000 -0.001 0.000 1.044 130 Q CA 0.450 56.257 55.803 0.007 0.000 0.918 130 Q CB 0.081 28.825 28.738 0.009 0.000 1.242 130 Q HN 0.951 nan 8.270 nan 0.000 0.405 131 G N 2.063 110.864 108.800 0.002 0.000 2.179 131 G HA2 -0.259 3.690 3.960 -0.018 0.000 0.260 131 G HA3 -0.259 3.690 3.960 -0.018 0.000 0.260 131 G C 0.016 174.914 174.900 -0.003 0.000 0.977 131 G CA 0.155 45.254 45.100 -0.001 0.000 0.641 131 G HN 0.637 nan 8.290 nan 0.000 0.533 132 I N 1.407 121.975 120.570 -0.003 0.000 2.392 132 I HA 0.349 4.508 4.170 -0.018 0.000 0.295 132 I C 0.308 176.436 176.117 0.018 0.000 0.985 132 I CA -0.680 60.618 61.300 -0.004 0.000 1.221 132 I CB 1.820 39.801 38.000 -0.031 0.000 1.366 132 I HN -0.044 nan 8.210 nan 0.000 0.467 133 T N 7.008 121.581 114.554 0.032 0.000 2.723 133 T HA 0.259 4.598 4.350 -0.018 0.000 0.297 133 T C -1.910 172.854 174.700 0.107 0.000 0.925 133 T CA -0.844 61.288 62.100 0.053 0.000 1.030 133 T CB 0.335 69.228 68.868 0.043 0.000 0.905 133 T HN 0.460 nan 8.240 nan 0.000 0.502 134 P HA 0.424 nan 4.420 nan 0.000 0.277 134 P C -0.633 176.782 177.300 0.191 0.000 1.271 134 P CA -0.674 62.571 63.100 0.242 0.000 0.795 134 P CB 1.162 32.973 31.700 0.184 0.000 1.101 135 L N -0.062 121.263 121.223 0.170 0.000 2.334 135 L HA 0.373 4.702 4.340 -0.018 0.000 0.270 135 L C 0.920 177.767 176.870 -0.039 0.000 1.018 135 L CA -0.956 53.843 54.840 -0.068 0.000 0.811 135 L CB 1.064 42.876 42.059 -0.411 0.000 1.271 135 L HN 0.373 nan 8.230 nan 0.000 0.443 136 E N 1.173 121.339 120.200 -0.056 0.000 2.343 136 E HA 0.235 4.574 4.350 -0.018 0.000 0.269 136 E C -0.460 176.107 176.600 -0.055 0.000 1.047 136 E CA -0.658 55.722 56.400 -0.034 0.000 0.874 136 E CB 0.973 30.653 29.700 -0.033 0.000 1.033 136 E HN 0.300 nan 8.360 nan 0.000 0.409 137 M N 2.630 122.213 119.600 -0.028 0.000 2.248 137 M HA 0.047 4.516 4.480 -0.018 0.000 0.337 137 M C -1.665 174.595 176.300 -0.067 0.000 1.121 137 M CA -1.695 53.584 55.300 -0.036 0.000 1.155 137 M CB 0.056 32.647 32.600 -0.016 0.000 1.514 137 M HN 0.273 nan 8.290 nan 0.000 0.452 138 P HA -0.124 nan 4.420 nan 0.000 0.215 138 P C 0.975 178.221 177.300 -0.089 0.000 1.157 138 P CA 1.414 64.450 63.100 -0.106 0.000 0.874 138 P CB 0.063 31.676 31.700 -0.145 0.000 0.790 139 G N 0.556 109.302 108.800 -0.091 0.000 2.792 139 G HA2 -0.112 3.837 3.960 -0.018 0.000 0.147 139 G HA3 -0.112 3.837 3.960 -0.018 0.000 0.147 139 G C -0.205 174.663 174.900 -0.053 0.000 1.838 139 G CA -0.190 44.865 45.100 -0.075 0.000 0.980 139 G HN 0.256 nan 8.290 nan 0.000 0.436 140 R N 0.195 120.670 120.500 -0.042 0.000 2.486 140 R HA 0.152 4.481 4.340 -0.018 0.000 0.303 140 R C -0.703 175.581 176.300 -0.027 0.000 0.958 140 R CA -0.292 55.791 56.100 -0.030 0.000 1.077 140 R CB -0.085 30.201 30.300 -0.022 0.000 0.921 140 R HN 0.095 nan 8.270 nan 0.000 0.406 175 V N 0.699 120.617 119.914 0.007 0.000 2.709 175 V HA 0.777 4.886 4.120 -0.018 0.000 0.308 175 V C 0.071 176.184 176.094 0.032 0.000 1.062 175 V CA -0.900 61.411 62.300 0.018 0.000 0.901 175 V CB 1.999 33.831 31.823 0.014 0.000 1.003 175 V HN 0.371 nan 8.190 nan 0.000 0.425 176 A N 2.422 125.274 122.820 0.053 0.000 2.407 176 A HA 0.439 4.748 4.320 -0.018 0.000 0.248 176 A C -0.029 177.624 177.584 0.114 0.000 1.082 176 A CA -0.072 52.015 52.037 0.083 0.000 0.785 176 A CB 0.237 19.294 19.000 0.095 0.000 1.020 176 A HN 0.836 nan 8.150 nan 0.000 0.489 177 D N 2.599 123.092 120.400 0.155 0.000 2.316 177 D HA 0.259 4.888 4.640 -0.018 0.000 0.245 177 D C -1.568 174.933 176.300 0.336 0.000 1.171 177 D CA -1.779 52.352 54.000 0.219 0.000 0.856 177 D CB 1.362 42.225 40.800 0.105 0.000 1.090 177 D HN 0.237 nan 8.370 nan 0.000 0.476 178 P HA -0.058 nan 4.420 nan 0.000 0.231 178 P C -0.008 177.225 177.300 -0.111 0.000 1.168 178 P CA 0.419 63.544 63.100 0.043 0.000 0.779 178 P CB -0.027 31.744 31.700 0.119 0.000 0.844 179 H N 1.651 120.721 119.070 0.000 0.000 4.313 179 H HA 0.029 4.573 4.556 -0.020 0.000 0.194 179 H C 1.731 176.771 175.328 -0.480 0.000 1.339 179 H CA -0.137 55.545 56.048 -0.610 0.000 1.317 179 H CB -0.910 28.538 29.762 -0.523 0.000 1.521 179 H HN 0.185 nan 8.280 nan 0.000 0.809 180 I N -1.815 118.505 120.570 -0.416 0.000 3.251 180 I HA -0.049 4.110 4.170 -0.018 0.000 0.277 180 I C 1.247 177.269 176.117 -0.159 0.000 1.268 180 I CA 0.157 61.092 61.300 -0.608 0.000 1.449 180 I CB -1.164 36.427 38.000 -0.681 0.000 1.083 180 I HN 0.476 nan 8.210 nan 0.000 0.464 181 W N 1.836 123.144 121.300 0.013 0.000 2.961 181 W HA 0.251 4.901 4.660 -0.016 0.000 0.240 181 W C 0.736 177.535 176.519 0.465 0.000 1.305 181 W CA 0.045 57.503 57.345 0.189 0.000 1.465 181 W CB -1.157 28.411 29.460 0.180 0.000 1.135 181 W HN 0.016 nan 8.180 nan 0.000 0.688 182 L N 1.405 122.649 121.223 0.035 0.000 2.728 182 L HA 0.216 4.545 4.340 -0.018 0.000 0.238 182 L C 1.013 178.193 176.870 0.516 0.000 1.143 182 L CA -0.082 54.946 54.840 0.313 0.000 0.937 182 L CB -0.096 41.913 42.059 -0.083 0.000 1.225 182 L HN -0.020 nan 8.230 nan 0.000 0.507 183 S N 0.149 116.079 115.700 0.383 0.000 2.448 183 S HA 0.352 4.811 4.470 -0.018 0.000 0.320 183 S C -1.777 173.017 174.600 0.323 0.000 1.071 183 S CA -1.486 56.894 58.200 0.301 0.000 1.113 183 S CB 1.290 64.567 63.200 0.128 0.000 0.972 183 S HN -0.127 nan 8.310 nan 0.000 0.465 184 P HA -0.096 nan 4.420 nan 0.000 0.214 184 P C 1.506 178.882 177.300 0.126 0.000 1.163 184 P CA 1.439 64.767 63.100 0.380 0.000 0.889 184 P CB -0.044 31.837 31.700 0.301 0.000 0.790 185 T N -0.157 114.429 114.554 0.053 0.000 2.635 185 T HA -0.165 4.175 4.350 -0.018 0.000 0.267 185 T C 1.636 176.307 174.700 -0.048 0.000 1.040 185 T CA 1.318 63.405 62.100 -0.021 0.000 1.156 185 T CB -0.973 67.864 68.868 -0.051 0.000 0.863 185 T HN -0.062 nan 8.240 nan 0.000 0.430 186 L N 0.783 121.983 121.223 -0.039 0.000 2.201 186 L HA 0.014 4.343 4.340 -0.018 0.000 0.212 186 L C 2.522 179.324 176.870 -0.113 0.000 1.105 186 L CA 0.970 55.765 54.840 -0.076 0.000 0.775 186 L CB -0.977 41.019 42.059 -0.105 0.000 0.913 186 L HN 0.137 nan 8.230 nan 0.000 0.440 187 V N -0.652 119.185 119.914 -0.128 0.000 2.490 187 V HA -0.306 3.803 4.120 -0.018 0.000 0.250 187 V C 2.433 178.332 176.094 -0.325 0.000 1.061 187 V CA 1.372 63.480 62.300 -0.319 0.000 1.064 187 V CB -0.545 30.946 31.823 -0.553 0.000 0.670 187 V HN 0.473 nan 8.190 nan 0.000 0.461 188 K N -0.408 119.841 120.400 -0.252 0.000 2.074 188 K HA -0.242 4.067 4.320 -0.018 0.000 0.209 188 K C 2.463 178.975 176.600 -0.146 0.000 1.048 188 K CA 1.408 57.559 56.287 -0.226 0.000 0.926 188 K CB -0.271 32.136 32.500 -0.155 0.000 0.713 188 K HN 0.181 nan 8.250 nan 0.000 0.444 189 R N 1.698 122.128 120.500 -0.117 0.000 2.066 189 R HA -0.090 4.239 4.340 -0.018 0.000 0.232 189 R C 2.072 178.328 176.300 -0.074 0.000 1.131 189 R CA 1.552 57.605 56.100 -0.078 0.000 0.955 189 R CB -0.316 29.945 30.300 -0.065 0.000 0.851 189 R HN 0.333 nan 8.270 nan 0.000 0.432 190 Q N -0.440 119.299 119.800 -0.101 0.000 2.061 190 Q HA -0.111 4.218 4.340 -0.018 0.000 0.204 190 Q C 2.102 178.072 176.000 -0.049 0.000 0.984 190 Q CA 2.219 57.978 55.803 -0.073 0.000 0.846 190 Q CB -0.262 28.418 28.738 -0.097 0.000 0.902 190 Q HN 0.387 nan 8.270 nan 0.000 0.421 191 A N 0.302 123.073 122.820 -0.080 0.000 1.933 191 A HA -0.190 4.119 4.320 -0.018 0.000 0.218 191 A C 2.233 179.833 177.584 0.026 0.000 1.175 191 A CA 1.877 53.930 52.037 0.027 0.000 0.628 191 A CB -0.910 18.177 19.000 0.145 0.000 0.814 191 A HN 0.355 nan 8.150 nan 0.000 0.444 192 T N -0.282 114.268 114.554 -0.007 0.000 2.833 192 T HA -0.108 4.231 4.350 -0.018 0.000 0.269 192 T C 1.908 176.604 174.700 -0.006 0.000 1.054 192 T CA 1.915 64.013 62.100 -0.002 0.000 1.135 192 T CB -0.418 68.440 68.868 -0.017 0.000 0.869 192 T HN 0.561 nan 8.240 nan 0.000 0.466 193 T N 2.064 116.611 114.554 -0.012 0.000 2.896 193 T HA 0.054 4.393 4.350 -0.018 0.000 0.263 193 T C 1.898 176.587 174.700 -0.018 0.000 1.050 193 T CA 0.436 62.529 62.100 -0.012 0.000 1.140 193 T CB -0.143 68.721 68.868 -0.007 0.000 0.877 193 T HN 0.199 nan 8.240 nan 0.000 0.457 194 I N 1.996 122.559 120.570 -0.012 0.000 2.163 194 I HA -0.072 4.087 4.170 -0.018 0.000 0.240 194 I C 2.920 178.987 176.117 -0.083 0.000 1.081 194 I CA 1.035 62.317 61.300 -0.030 0.000 1.353 194 I CB -1.770 36.231 38.000 0.001 0.000 1.054 194 I HN 0.165 nan 8.210 nan 0.000 0.407 195 A N 0.952 123.739 122.820 -0.055 0.000 1.865 195 A HA -0.286 4.023 4.320 -0.018 0.000 0.217 195 A C 2.476 179.990 177.584 -0.116 0.000 1.191 195 A CA 2.272 54.260 52.037 -0.083 0.000 0.623 195 A CB -0.784 18.233 19.000 0.029 0.000 0.826 195 A HN 0.407 nan 8.150 nan 0.000 0.444 196 K N -0.661 119.708 120.400 -0.053 0.000 2.059 196 K HA -0.232 4.078 4.320 -0.018 0.000 0.212 196 K C 1.861 178.417 176.600 -0.075 0.000 1.050 196 K CA 1.838 58.099 56.287 -0.042 0.000 0.927 196 K CB -0.146 32.341 32.500 -0.021 0.000 0.714 196 K HN 0.466 nan 8.250 nan 0.000 0.447 197 E N 0.615 120.763 120.200 -0.087 0.000 2.150 197 E HA -0.144 4.196 4.350 -0.018 0.000 0.193 197 E C 2.128 178.633 176.600 -0.158 0.000 0.985 197 E CA 0.809 57.154 56.400 -0.091 0.000 0.814 197 E CB -0.085 29.579 29.700 -0.061 0.000 0.752 197 E HN 0.409 nan 8.360 nan 0.000 0.466 198 L N 0.385 121.434 121.223 -0.291 0.000 2.156 198 L HA -0.062 4.267 4.340 -0.018 0.000 0.208 198 L C 2.368 178.930 176.870 -0.515 0.000 1.095 198 L CA 0.867 55.401 54.840 -0.509 0.000 0.770 198 L CB -0.367 41.134 42.059 -0.929 0.000 0.914 198 L HN 0.036 nan 8.230 nan 0.000 0.439 199 A N -0.309 122.300 122.820 -0.353 0.000 2.119 199 A HA -0.130 4.179 4.320 -0.018 0.000 0.217 199 A C 2.050 179.631 177.584 -0.006 0.000 1.153 199 A CA 0.991 52.998 52.037 -0.050 0.000 0.692 199 A CB -0.219 18.809 19.000 0.047 0.000 0.799 199 A HN 0.448 nan 8.150 nan 0.000 0.458 200 E N -0.326 119.846 120.200 -0.047 0.000 2.170 200 E HA 0.043 4.382 4.350 -0.018 0.000 0.191 200 E C 1.560 178.155 176.600 -0.008 0.000 0.981 200 E CA 0.583 56.973 56.400 -0.017 0.000 0.830 200 E CB -0.088 29.598 29.700 -0.022 0.000 0.775 200 E HN 0.614 nan 8.360 nan 0.000 0.470 201 L N 0.219 121.427 121.223 -0.025 0.000 2.307 201 L HA 0.073 4.403 4.340 -0.018 0.000 0.211 201 L C 0.636 177.521 176.870 0.025 0.000 1.099 201 L CA 0.435 55.271 54.840 -0.006 0.000 0.816 201 L CB 0.383 42.429 42.059 -0.023 0.000 0.952 201 L HN -0.029 nan 8.230 nan 0.000 0.455 202 D N -1.031 119.401 120.400 0.054 0.000 2.552 202 D HA 0.194 4.823 4.640 -0.018 0.000 0.285 202 D C -1.909 174.494 176.300 0.172 0.000 1.206 202 D CA -1.690 52.386 54.000 0.127 0.000 0.826 202 D CB 1.032 41.960 40.800 0.214 0.000 1.179 202 D HN -0.173 nan 8.370 nan 0.000 0.508 203 P HA -0.098 nan 4.420 nan 0.000 0.216 203 P C 0.917 178.264 177.300 0.079 0.000 1.150 203 P CA 0.784 63.937 63.100 0.088 0.000 0.837 203 P CB 0.375 32.106 31.700 0.051 0.000 0.786 204 D N -0.764 119.671 120.400 0.058 0.000 2.172 204 D HA -0.149 4.480 4.640 -0.018 0.000 0.196 204 D C 1.023 177.326 176.300 0.005 0.000 0.999 204 D CA 1.139 55.155 54.000 0.027 0.000 0.856 204 D CB -0.699 40.110 40.800 0.016 0.000 0.934 204 D HN 0.258 nan 8.370 nan 0.000 0.453 205 N N 0.381 119.085 118.700 0.007 0.000 2.251 205 N HA 0.011 4.740 4.740 -0.018 0.000 0.217 205 N C 1.486 176.928 175.510 -0.114 0.000 1.124 205 N CA -0.136 52.833 53.050 -0.134 0.000 0.843 205 N CB 0.563 38.866 38.487 -0.308 0.000 1.024 205 N HN 0.242 nan 8.380 nan 0.000 0.501 206 R N 1.947 122.509 120.500 0.105 0.000 2.153 206 R HA -0.196 4.133 4.340 -0.018 0.000 0.252 206 R C 1.352 177.712 176.300 0.100 0.000 1.158 206 R CA 2.154 58.372 56.100 0.196 0.000 0.975 206 R CB -0.066 30.305 30.300 0.119 0.000 0.871 206 R HN 0.305 nan 8.270 nan 0.000 0.450 207 D N -0.187 120.219 120.400 0.009 0.000 2.097 207 D HA -0.236 4.394 4.640 -0.018 0.000 0.195 207 D C 1.599 177.872 176.300 -0.046 0.000 0.989 207 D CA 1.387 55.381 54.000 -0.010 0.000 0.827 207 D CB -0.633 40.153 40.800 -0.022 0.000 0.966 207 D HN 0.471 nan 8.370 nan 0.000 0.456 208 Q N -0.313 119.395 119.800 -0.152 0.000 2.135 208 Q HA -0.166 4.163 4.340 -0.018 0.000 0.204 208 Q C 2.362 178.270 176.000 -0.153 0.000 0.981 208 Q CA 1.306 56.987 55.803 -0.203 0.000 0.856 208 Q CB -0.372 28.166 28.738 -0.334 0.000 0.902 208 Q HN 0.532 nan 8.270 nan 0.000 0.425 209 Y N 1.188 121.488 120.300 0.000 0.000 2.114 209 Y HA -0.196 4.343 4.550 -0.018 0.000 0.284 209 Y C 2.330 178.238 175.900 0.014 0.000 1.143 209 Y CA 0.968 59.070 58.100 0.004 0.000 1.135 209 Y CB 0.000 38.462 38.460 0.003 0.000 0.980 209 Y HN 0.142 nan 8.280 nan 0.000 0.499 210 E N 0.104 120.407 120.200 0.171 0.000 2.153 210 E HA -0.207 4.132 4.350 -0.018 0.000 0.194 210 E C 2.299 178.944 176.600 0.075 0.000 0.988 210 E CA 0.771 57.234 56.400 0.105 0.000 0.811 210 E CB -0.213 29.532 29.700 0.076 0.000 0.746 210 E HN 0.496 nan 8.360 nan 0.000 0.466 211 A N 1.996 124.847 122.820 0.052 0.000 1.840 211 A HA -0.171 4.138 4.320 -0.018 0.000 0.214 211 A C 1.905 179.520 177.584 0.052 0.000 1.198 211 A CA 1.183 53.242 52.037 0.036 0.000 0.608 211 A CB -0.425 18.578 19.000 0.006 0.000 0.839 211 A HN 0.113 nan 8.150 nan 0.000 0.443 212 N N 0.239 118.969 118.700 0.049 0.000 2.137 212 N HA -0.146 4.583 4.740 -0.018 0.000 0.190 212 N C 1.689 177.271 175.510 0.120 0.000 1.017 212 N CA 1.237 54.323 53.050 0.060 0.000 0.859 212 N CB -0.559 37.951 38.487 0.038 0.000 1.002 212 N HN 0.513 nan 8.380 nan 0.000 0.428 213 L N 0.698 122.002 121.223 0.136 0.000 1.994 213 L HA -0.179 4.150 4.340 -0.018 0.000 0.208 213 L C 2.192 179.150 176.870 0.146 0.000 1.071 213 L CA 1.460 56.401 54.840 0.167 0.000 0.745 213 L CB -0.464 41.669 42.059 0.123 0.000 0.892 213 L HN 0.129 nan 8.230 nan 0.000 0.431 214 A N -0.264 122.614 122.820 0.096 0.000 1.883 214 A HA -0.253 4.056 4.320 -0.018 0.000 0.217 214 A C 2.434 180.069 177.584 0.087 0.000 1.186 214 A CA 1.982 54.061 52.037 0.070 0.000 0.624 214 A CB -0.901 18.129 19.000 0.051 0.000 0.822 214 A HN 0.575 nan 8.150 nan 0.000 0.444 215 A N -1.183 121.700 122.820 0.106 0.000 1.865 215 A HA -0.138 4.171 4.320 -0.018 0.000 0.217 215 A C 2.181 179.883 177.584 0.195 0.000 1.191 215 A CA 1.606 53.715 52.037 0.120 0.000 0.623 215 A CB -0.886 18.175 19.000 0.102 0.000 0.826 215 A HN 0.682 nan 8.150 nan 0.000 0.444 216 F N 0.416 120.387 119.950 0.035 0.000 2.095 216 F HA -0.227 4.289 4.527 -0.018 0.000 0.298 216 F C 2.088 177.922 175.800 0.058 0.000 1.104 216 F CA 1.493 59.523 58.000 0.049 0.000 1.232 216 F CB -0.135 38.879 39.000 0.024 0.000 0.987 216 F HN 0.170 nan 8.300 nan 0.000 0.475 217 L N 0.344 121.539 121.223 -0.048 0.000 1.990 217 L HA -0.319 4.010 4.340 -0.018 0.000 0.213 217 L C 2.870 179.691 176.870 -0.081 0.000 1.072 217 L CA 1.464 56.212 54.840 -0.154 0.000 0.755 217 L CB -1.261 40.761 42.059 -0.062 0.000 0.889 217 L HN 0.245 nan 8.230 nan 0.000 0.432 218 A N -0.598 122.223 122.820 0.001 0.000 1.978 218 A HA -0.237 4.072 4.320 -0.018 0.000 0.220 218 A C 2.164 179.775 177.584 0.045 0.000 1.170 218 A CA 1.814 53.865 52.037 0.024 0.000 0.636 218 A CB -0.470 18.555 19.000 0.042 0.000 0.810 218 A HN 0.499 nan 8.150 nan 0.000 0.448 219 E N -0.392 119.858 120.200 0.085 0.000 2.106 219 E HA -0.111 4.228 4.350 -0.018 0.000 0.192 219 E C 1.924 178.590 176.600 0.111 0.000 0.984 219 E CA 0.936 57.426 56.400 0.150 0.000 0.806 219 E CB -0.219 29.668 29.700 0.311 0.000 0.750 219 E HN 0.661 nan 8.360 nan 0.000 0.458 220 L N 0.953 122.167 121.223 -0.014 0.000 1.994 220 L HA -0.186 4.143 4.340 -0.018 0.000 0.208 220 L C 2.598 179.483 176.870 0.024 0.000 1.071 220 L CA 0.974 55.799 54.840 -0.025 0.000 0.745 220 L CB -0.358 41.559 42.059 -0.236 0.000 0.892 220 L HN 0.066 nan 8.230 nan 0.000 0.431 221 E N 0.220 120.418 120.200 -0.003 0.000 2.160 221 E HA -0.245 4.095 4.350 -0.018 0.000 0.195 221 E C 2.251 178.869 176.600 0.031 0.000 0.991 221 E CA 1.174 57.582 56.400 0.013 0.000 0.810 221 E CB -0.020 29.682 29.700 0.002 0.000 0.742 221 E HN 0.292 nan 8.360 nan 0.000 0.466 222 R N 0.033 120.557 120.500 0.040 0.000 2.062 222 R HA -0.130 4.199 4.340 -0.018 0.000 0.231 222 R C 2.537 178.861 176.300 0.039 0.000 1.136 222 R CA 1.235 57.360 56.100 0.042 0.000 0.948 222 R CB -0.474 29.860 30.300 0.057 0.000 0.845 222 R HN 0.143 nan 8.270 nan 0.000 0.430 223 L N 1.263 122.522 121.223 0.060 0.000 2.012 223 L HA -0.190 4.139 4.340 -0.018 0.000 0.210 223 L C 1.837 178.718 176.870 0.020 0.000 1.073 223 L CA 2.229 57.094 54.840 0.042 0.000 0.748 223 L CB -0.922 41.184 42.059 0.078 0.000 0.891 223 L HN 0.255 nan 8.230 nan 0.000 0.431 224 N N -0.949 117.791 118.700 0.066 0.000 2.069 224 N HA -0.245 4.484 4.740 -0.018 0.000 0.191 224 N C 1.848 177.400 175.510 0.070 0.000 1.031 224 N CA 1.812 54.932 53.050 0.117 0.000 0.852 224 N CB -0.209 38.348 38.487 0.116 0.000 1.018 224 N HN 0.458 nan 8.380 nan 0.000 0.423 225 Q N 0.226 120.047 119.800 0.035 0.000 2.119 225 Q HA -0.115 4.214 4.340 -0.018 0.000 0.201 225 Q C 1.842 177.823 176.000 -0.031 0.000 0.972 225 Q CA 1.009 56.819 55.803 0.011 0.000 0.847 225 Q CB -0.254 28.490 28.738 0.010 0.000 0.903 225 Q HN 0.647 nan 8.270 nan 0.000 0.433 226 E N 0.306 120.480 120.200 -0.044 0.000 2.072 226 E HA -0.105 4.235 4.350 -0.018 0.000 0.191 226 E C 2.104 178.617 176.600 -0.144 0.000 0.985 226 E CA 0.417 56.774 56.400 -0.071 0.000 0.801 226 E CB 0.084 29.754 29.700 -0.050 0.000 0.750 226 E HN 0.250 nan 8.360 nan 0.000 0.452 227 L N -0.317 120.769 121.223 -0.228 0.000 2.093 227 L HA -0.070 4.259 4.340 -0.018 0.000 0.208 227 L C 2.541 179.106 176.870 -0.509 0.000 1.085 227 L CA 1.039 55.611 54.840 -0.447 0.000 0.755 227 L CB -0.511 41.107 42.059 -0.735 0.000 0.904 227 L HN 0.236 nan 8.230 nan 0.000 0.435 228 G N -0.926 107.674 108.800 -0.334 0.000 2.440 228 G HA2 -0.279 3.670 3.960 -0.018 0.000 0.218 228 G HA3 -0.279 3.670 3.960 -0.018 0.000 0.218 228 G C 1.531 176.362 174.900 -0.116 0.000 1.154 228 G CA 0.352 45.363 45.100 -0.148 0.000 0.767 228 G HN 0.366 nan 8.290 nan 0.000 0.552 229 Q N -0.616 119.121 119.800 -0.104 0.000 2.436 229 Q HA 0.156 4.485 4.340 -0.018 0.000 0.209 229 Q C 2.345 178.289 176.000 -0.093 0.000 0.965 229 Q CA 0.279 56.036 55.803 -0.077 0.000 0.910 229 Q CB -0.016 28.688 28.738 -0.058 0.000 0.980 229 Q HN 0.604 nan 8.270 nan 0.000 0.491 230 I N -0.921 119.567 120.570 -0.137 0.000 2.731 230 I HA -0.147 4.012 4.170 -0.018 0.000 0.260 230 I C 1.144 177.178 176.117 -0.138 0.000 1.138 230 I CA 0.362 61.582 61.300 -0.133 0.000 1.461 230 I CB 0.220 38.124 38.000 -0.159 0.000 1.128 230 I HN 0.161 nan 8.210 nan 0.000 0.438 231 L N 0.044 121.163 121.223 -0.173 0.000 2.316 231 L HA 0.057 4.387 4.340 -0.018 0.000 0.207 231 L C 2.336 179.154 176.870 -0.086 0.000 1.070 231 L CA 1.187 55.937 54.840 -0.149 0.000 0.820 231 L CB -1.515 40.419 42.059 -0.208 0.000 0.992 231 L HN 0.214 nan 8.230 nan 0.000 0.466 232 Q N 1.380 121.139 119.800 -0.068 0.000 2.118 232 Q HA -0.201 4.128 4.340 -0.018 0.000 0.211 232 Q C -0.702 175.281 176.000 -0.028 0.000 0.998 232 Q CA 2.500 58.283 55.803 -0.032 0.000 0.872 232 Q CB -1.165 27.559 28.738 -0.024 0.000 0.925 232 Q HN 0.362 nan 8.270 nan 0.000 0.414 233 P HA 0.052 nan 4.420 nan 0.000 0.241 233 P C 0.048 177.334 177.300 -0.024 0.000 1.191 233 P CA 0.084 63.169 63.100 -0.026 0.000 0.771 233 P CB -0.173 31.511 31.700 -0.028 0.000 0.929 234 L N 1.171 122.375 121.223 -0.032 0.000 2.534 234 L HA 0.059 4.388 4.340 -0.018 0.000 0.271 234 L C -0.999 175.865 176.870 -0.010 0.000 1.178 234 L CA -1.306 53.519 54.840 -0.026 0.000 0.907 234 L CB -0.220 41.814 42.059 -0.042 0.000 1.164 234 L HN -0.141 nan 8.230 nan 0.000 0.482 235 P HA -0.153 nan 4.420 nan 0.000 0.215 235 P C 0.134 177.442 177.300 0.014 0.000 1.157 235 P CA 0.874 63.977 63.100 0.005 0.000 0.863 235 P CB 0.185 31.888 31.700 0.006 0.000 0.787 236 Q N 0.090 119.902 119.800 0.020 0.000 2.294 236 Q HA 0.116 4.445 4.340 -0.018 0.000 0.257 236 Q C 0.626 176.651 176.000 0.042 0.000 0.955 236 Q CA 0.234 56.060 55.803 0.039 0.000 0.936 236 Q CB 0.341 29.111 28.738 0.052 0.000 1.188 236 Q HN -0.098 nan 8.270 nan 0.000 0.420 237 R N 2.722 123.259 120.500 0.061 0.000 2.308 237 R HA 0.233 4.562 4.340 -0.018 0.000 0.202 237 R C -0.272 176.130 176.300 0.169 0.000 0.898 237 R CA 0.264 56.410 56.100 0.077 0.000 1.046 237 R CB 0.254 30.592 30.300 0.064 0.000 1.026 237 R HN 0.464 nan 8.270 nan 0.000 0.512 238 K N 1.229 121.740 120.400 0.185 0.000 2.138 238 K HA 0.414 4.723 4.320 -0.018 0.000 0.263 238 K C -0.539 176.300 176.600 0.398 0.000 0.965 238 K CA -0.509 55.937 56.287 0.264 0.000 0.868 238 K CB 1.392 33.973 32.500 0.134 0.000 1.083 238 K HN -0.078 nan 8.250 nan 0.000 0.443 239 F N -0.259 119.738 119.950 0.078 0.000 2.569 239 F HA 0.552 5.071 4.527 -0.013 0.000 0.312 239 F C -0.701 175.192 175.800 0.156 0.000 1.109 239 F CA -1.472 56.616 58.000 0.147 0.000 0.919 239 F CB 0.857 39.922 39.000 0.109 0.000 1.211 239 F HN 0.214 nan 8.300 nan 0.000 0.446 240 I N 4.848 125.532 120.570 0.191 0.000 2.352 240 I HA 0.427 4.586 4.170 -0.018 0.000 0.290 240 I C -0.078 176.118 176.117 0.132 0.000 1.036 240 I CA -0.961 60.375 61.300 0.060 0.000 1.336 240 I CB 1.342 39.380 38.000 0.063 0.000 1.407 240 I HN 0.643 nan 8.210 nan 0.000 0.497 241 V N 3.320 123.246 119.914 0.020 0.000 3.019 241 V HA 0.438 4.547 4.120 -0.018 0.000 0.317 241 V C 0.277 176.466 176.094 0.159 0.000 1.094 241 V CA -0.577 61.815 62.300 0.153 0.000 1.000 241 V CB 1.985 33.885 31.823 0.129 0.000 1.060 241 V HN 0.674 nan 8.190 nan 0.000 0.443 242 F N 1.155 121.173 119.950 0.113 0.000 2.092 242 F HA 0.300 4.820 4.527 -0.013 0.000 0.286 242 F C 1.140 176.934 175.800 -0.010 0.000 1.116 242 F CA 1.503 59.532 58.000 0.048 0.000 1.185 242 F CB -0.383 38.666 39.000 0.081 0.000 1.034 242 F HN 0.779 nan 8.300 nan 0.000 0.479 243 H N 2.749 121.696 119.070 -0.206 0.000 2.527 243 H HA 0.289 4.837 4.556 -0.014 0.000 0.321 243 H C -2.319 172.905 175.328 -0.172 0.000 1.087 243 H CA -2.807 53.022 56.048 -0.366 0.000 1.337 243 H CB 1.002 30.649 29.762 -0.191 0.000 1.440 243 H HN -0.072 nan 8.280 nan 0.000 0.490 244 P HA 0.044 nan 4.420 nan 0.000 0.231 244 P C -0.418 176.524 177.300 -0.598 0.000 1.811 244 P CA -0.096 62.749 63.100 -0.426 0.000 1.051 244 P CB -0.134 31.324 31.700 -0.404 0.000 1.951 245 S N -0.707 114.656 115.700 -0.562 0.000 2.593 245 S HA 0.163 4.622 4.470 -0.018 0.000 0.236 245 S C 0.136 174.197 174.600 -0.898 0.000 0.991 245 S CA -0.556 56.989 58.200 -1.091 0.000 0.963 245 S CB -0.496 62.277 63.200 -0.712 0.000 0.865 245 S HN 0.279 nan 8.310 nan 0.000 0.488 246 W N 0.855 122.060 121.300 -0.158 0.000 2.599 246 W HA 0.678 5.325 4.660 -0.022 0.000 0.396 246 W C 1.704 178.291 176.519 0.114 0.000 0.944 246 W CA -0.345 57.021 57.345 0.035 0.000 2.042 246 W CB 0.029 29.570 29.460 0.135 0.000 1.184 246 W HN 0.324 nan 8.180 nan 0.000 0.604 247 A N -0.211 122.659 122.820 0.084 0.000 1.902 247 A HA -0.217 4.092 4.320 -0.018 0.000 0.217 247 A C 1.485 179.064 177.584 -0.009 0.000 1.181 247 A CA 1.578 53.600 52.037 -0.024 0.000 0.623 247 A CB -0.783 18.075 19.000 -0.236 0.000 0.818 247 A HN 0.409 nan 8.150 nan 0.000 0.443 248 Y N -1.958 118.409 120.300 0.112 0.000 2.314 248 Y HA -0.049 4.494 4.550 -0.013 0.000 0.293 248 Y C 2.082 178.062 175.900 0.134 0.000 1.129 248 Y CA 1.173 59.323 58.100 0.084 0.000 1.201 248 Y CB -0.557 37.930 38.460 0.046 0.000 0.999 248 Y HN 0.446 nan 8.280 nan 0.000 0.541 249 F N 0.319 120.432 119.950 0.270 0.000 2.128 249 F HA -0.088 4.427 4.527 -0.020 0.000 0.295 249 F C 2.297 178.236 175.800 0.231 0.000 1.100 249 F CA 1.297 59.468 58.000 0.286 0.000 1.260 249 F CB -0.376 38.902 39.000 0.463 0.000 1.009 249 F HN -0.061 nan 8.300 nan 0.000 0.476 250 A N 0.467 123.600 122.820 0.521 0.000 2.067 250 A HA -0.091 4.218 4.320 -0.018 0.000 0.219 250 A C 2.280 179.926 177.584 0.104 0.000 1.158 250 A CA 0.890 53.147 52.037 0.367 0.000 0.661 250 A CB -0.593 18.740 19.000 0.555 0.000 0.801 250 A HN 0.320 nan 8.150 nan 0.000 0.452 251 R N 0.199 120.721 120.500 0.037 0.000 2.073 251 R HA -0.089 4.240 4.340 -0.018 0.000 0.229 251 R C 1.301 177.506 176.300 -0.158 0.000 1.120 251 R CA 1.536 57.611 56.100 -0.043 0.000 0.967 251 R CB -0.530 29.751 30.300 -0.032 0.000 0.862 251 R HN 0.526 nan 8.270 nan 0.000 0.436 252 D N -0.337 119.867 120.400 -0.327 0.000 2.117 252 D HA -0.170 4.459 4.640 -0.018 0.000 0.197 252 D C 0.946 176.809 176.300 -0.728 0.000 0.987 252 D CA 1.331 54.965 54.000 -0.611 0.000 0.829 252 D CB -0.166 40.044 40.800 -0.983 0.000 0.961 252 D HN 0.289 nan 8.370 nan 0.000 0.460 253 Y N 0.187 120.360 120.300 -0.212 0.000 2.625 253 Y HA 0.201 4.740 4.550 -0.018 0.000 0.285 253 Y C -0.121 175.702 175.900 -0.128 0.000 1.168 253 Y CA -0.805 57.166 58.100 -0.214 0.000 1.250 253 Y CB -1.181 37.058 38.460 -0.369 0.000 1.130 253 Y HN -0.127 nan 8.280 nan 0.000 0.526 254 N N 0.407 119.088 118.700 -0.030 0.000 2.714 254 N HA -0.208 4.521 4.740 -0.018 0.000 0.253 254 N C -1.180 174.358 175.510 0.046 0.000 1.024 254 N CA 0.403 53.456 53.050 0.006 0.000 0.726 254 N CB -1.408 37.081 38.487 0.002 0.000 0.908 254 N HN 0.346 nan 8.380 nan 0.000 0.542 255 L N -0.746 120.531 121.223 0.090 0.000 2.279 255 L HA 0.826 5.155 4.340 -0.018 0.000 0.262 255 L C 0.016 177.045 176.870 0.264 0.000 1.019 255 L CA -1.312 53.635 54.840 0.178 0.000 0.823 255 L CB 1.889 44.046 42.059 0.164 0.000 1.358 255 L HN -0.135 nan 8.230 nan 0.000 0.432 256 V N 0.770 120.897 119.914 0.356 0.000 2.482 256 V HA 0.259 4.368 4.120 -0.018 0.000 0.295 256 V C -0.552 175.580 176.094 0.064 0.000 1.026 256 V CA -0.701 61.717 62.300 0.197 0.000 0.856 256 V CB 1.559 33.440 31.823 0.096 0.000 1.001 256 V HN 0.820 nan 8.190 nan 0.000 0.424 257 Q N 5.081 124.753 119.800 -0.213 0.000 2.256 257 Q HA 0.602 4.931 4.340 -0.018 0.000 0.254 257 Q C -1.089 174.689 176.000 -0.370 0.000 0.916 257 Q CA -0.627 54.717 55.803 -0.764 0.000 0.932 257 Q CB 1.778 30.133 28.738 -0.638 0.000 1.207 257 Q HN 0.543 nan 8.270 nan 0.000 0.426 258 I N 5.099 125.465 120.570 -0.339 0.000 2.347 258 I HA 0.302 4.461 4.170 -0.018 0.000 0.283 258 I C -2.264 173.759 176.117 -0.158 0.000 1.058 258 I CA -2.767 58.429 61.300 -0.173 0.000 1.202 258 I CB 0.417 38.361 38.000 -0.095 0.000 1.386 258 I HN 0.631 nan 8.210 nan 0.000 0.475 259 P HA 0.196 nan 4.420 nan 0.000 0.276 259 P C 0.698 177.908 177.300 -0.150 0.000 1.230 259 P CA -0.218 62.773 63.100 -0.180 0.000 0.776 259 P CB 1.967 33.523 31.700 -0.239 0.000 0.888 260 I N 0.811 121.295 120.570 -0.144 0.000 2.585 260 I HA 0.068 4.228 4.170 -0.018 0.000 0.254 260 I C 1.359 177.360 176.117 -0.194 0.000 1.129 260 I CA 0.964 62.220 61.300 -0.074 0.000 1.455 260 I CB -0.700 37.382 38.000 0.135 0.000 1.111 260 I HN 0.474 nan 8.210 nan 0.000 0.433 261 E N 1.941 121.860 120.200 -0.468 0.000 2.283 261 E HA 0.442 4.781 4.350 -0.018 0.000 0.271 261 E C -0.955 175.429 176.600 -0.359 0.000 1.031 261 E CA -0.291 55.798 56.400 -0.518 0.000 0.868 261 E CB 2.060 31.163 29.700 -0.994 0.000 1.094 261 E HN 0.004 nan 8.360 nan 0.000 0.401 262 V N 0.280 120.044 119.914 -0.250 0.000 3.078 262 V HA 0.557 4.666 4.120 -0.018 0.000 0.311 262 V C -0.906 175.098 176.094 -0.149 0.000 1.138 262 V CA -0.788 61.398 62.300 -0.190 0.000 1.007 262 V CB 2.115 33.862 31.823 -0.127 0.000 1.045 262 V HN 0.673 nan 8.190 nan 0.000 0.432 263 E N 1.861 121.985 120.200 -0.127 0.000 3.898 263 E HA 0.512 4.851 4.350 -0.018 0.000 0.219 263 E C 0.544 177.109 176.600 -0.059 0.000 1.207 263 E CA 0.409 56.757 56.400 -0.087 0.000 1.240 263 E CB 0.693 30.335 29.700 -0.098 0.000 1.239 263 E HN 1.602 nan 8.360 nan 0.000 0.422 264 G N 1.200 109.970 108.800 -0.050 0.000 2.161 264 G HA2 -0.197 3.752 3.960 -0.018 0.000 0.140 264 G HA3 -0.197 3.752 3.960 -0.018 0.000 0.140 264 G C 0.372 175.249 174.900 -0.037 0.000 1.040 264 G CA -0.217 44.861 45.100 -0.036 0.000 0.735 264 G HN 0.242 nan 8.290 nan 0.000 0.496 265 Q N 0.360 120.133 119.800 -0.045 0.000 2.782 265 Q HA 0.630 4.959 4.340 -0.018 0.000 0.186 265 Q C 0.497 176.477 176.000 -0.032 0.000 1.106 265 Q CA -0.191 55.586 55.803 -0.042 0.000 0.757 265 Q CB 0.254 28.959 28.738 -0.055 0.000 3.979 265 Q HN 0.444 nan 8.270 nan 0.000 0.389 266 E N 1.005 121.186 120.200 -0.031 0.000 2.290 266 E HA 0.144 4.483 4.350 -0.018 0.000 0.277 266 E C -1.966 174.621 176.600 -0.021 0.000 1.035 266 E CA -1.442 54.944 56.400 -0.023 0.000 0.873 266 E CB 0.652 30.339 29.700 -0.022 0.000 1.029 266 E HN 0.357 nan 8.360 nan 0.000 0.419 267 P HA -0.049 nan 4.420 nan 0.000 0.259 267 P C -0.097 177.198 177.300 -0.008 0.000 1.307 267 P CA 0.323 63.416 63.100 -0.011 0.000 0.768 267 P CB 0.116 31.812 31.700 -0.007 0.000 1.199 268 S N 0.571 116.264 115.700 -0.011 0.000 2.519 268 S HA 0.177 4.636 4.470 -0.018 0.000 0.310 268 S C 1.655 176.251 174.600 -0.006 0.000 1.201 268 S CA -0.015 58.180 58.200 -0.009 0.000 1.179 268 S CB -0.366 62.827 63.200 -0.011 0.000 1.104 268 S HN 0.211 nan 8.310 nan 0.000 0.527 269 A N 4.752 127.570 122.820 -0.002 0.000 2.076 269 A HA -0.115 4.194 4.320 -0.018 0.000 0.220 269 A C 1.984 179.569 177.584 0.003 0.000 1.160 269 A CA 1.207 53.245 52.037 0.002 0.000 0.653 269 A CB -0.237 18.766 19.000 0.005 0.000 0.801 269 A HN 0.869 nan 8.150 nan 0.000 0.455 270 Q N -0.709 119.092 119.800 0.000 0.000 2.360 270 Q HA -0.048 4.281 4.340 -0.018 0.000 0.202 270 Q C 1.636 177.635 176.000 -0.002 0.000 0.915 270 Q CA 0.531 56.334 55.803 0.000 0.000 0.943 270 Q CB 0.090 28.828 28.738 -0.000 0.000 1.064 270 Q HN 0.975 nan 8.270 nan 0.000 0.511 271 E N 0.254 120.450 120.200 -0.006 0.000 2.130 271 E HA -0.235 4.104 4.350 -0.018 0.000 0.196 271 E C 1.414 178.009 176.600 -0.009 0.000 0.998 271 E CA 0.975 57.368 56.400 -0.011 0.000 0.806 271 E CB -0.186 29.503 29.700 -0.019 0.000 0.738 271 E HN 0.192 nan 8.360 nan 0.000 0.459 272 L N 0.773 121.995 121.223 -0.002 0.000 2.376 272 L HA -0.032 4.297 4.340 -0.018 0.000 0.219 272 L C 2.236 179.109 176.870 0.005 0.000 1.133 272 L CA 1.367 56.209 54.840 0.004 0.000 0.816 272 L CB -0.373 41.696 42.059 0.017 0.000 0.933 272 L HN 0.079 nan 8.230 nan 0.000 0.449 273 K N -0.495 119.907 120.400 0.002 0.000 2.098 273 K HA -0.157 4.152 4.320 -0.018 0.000 0.203 273 K C 2.115 178.715 176.600 -0.000 0.000 1.051 273 K CA 1.083 57.371 56.287 0.002 0.000 0.957 273 K CB -0.065 32.436 32.500 0.002 0.000 0.738 273 K HN 0.201 nan 8.250 nan 0.000 0.447 274 Q N 0.600 120.399 119.800 -0.003 0.000 2.124 274 Q HA -0.099 4.230 4.340 -0.018 0.000 0.202 274 Q C 1.986 177.983 176.000 -0.005 0.000 0.977 274 Q CA 1.724 57.525 55.803 -0.005 0.000 0.850 274 Q CB -0.331 28.402 28.738 -0.008 0.000 0.901 274 Q HN 0.468 nan 8.270 nan 0.000 0.429 275 L N -0.548 120.672 121.223 -0.006 0.000 2.017 275 L HA -0.113 4.216 4.340 -0.018 0.000 0.208 275 L C 2.106 178.977 176.870 0.000 0.000 1.073 275 L CA 1.342 56.178 54.840 -0.005 0.000 0.745 275 L CB -0.220 41.835 42.059 -0.007 0.000 0.894 275 L HN 0.351 nan 8.230 nan 0.000 0.432 276 I N 0.140 120.711 120.570 0.002 0.000 2.226 276 I HA -0.295 3.864 4.170 -0.018 0.000 0.245 276 I C 1.990 178.108 176.117 0.003 0.000 1.100 276 I CA 1.357 62.659 61.300 0.003 0.000 1.374 276 I CB -0.584 37.419 38.000 0.004 0.000 1.057 276 I HN 0.341 nan 8.210 nan 0.000 0.413 277 D N 0.315 120.716 120.400 0.002 0.000 2.144 277 D HA -0.120 4.509 4.640 -0.018 0.000 0.200 277 D C 2.206 178.508 176.300 0.003 0.000 0.978 277 D CA 1.366 55.367 54.000 0.002 0.000 0.833 277 D CB -0.301 40.499 40.800 0.001 0.000 0.961 277 D HN 0.261 nan 8.370 nan 0.000 0.470 278 T N 0.766 115.322 114.554 0.002 0.000 2.777 278 T HA -0.083 4.256 4.350 -0.018 0.000 0.266 278 T C 2.015 176.720 174.700 0.009 0.000 1.040 278 T CA 1.346 63.448 62.100 0.004 0.000 1.141 278 T CB -0.163 68.706 68.868 0.002 0.000 0.868 278 T HN 0.179 nan 8.240 nan 0.000 0.444 279 A N 1.935 124.760 122.820 0.009 0.000 1.858 279 A HA -0.140 4.169 4.320 -0.018 0.000 0.216 279 A C 2.246 179.837 177.584 0.011 0.000 1.190 279 A CA 1.639 53.684 52.037 0.014 0.000 0.617 279 A CB -0.472 18.535 19.000 0.011 0.000 0.827 279 A HN 0.451 nan 8.150 nan 0.000 0.443 280 K N -0.294 120.110 120.400 0.007 0.000 2.044 280 K HA -0.206 4.103 4.320 -0.018 0.000 0.210 280 K C 1.921 178.525 176.600 0.007 0.000 1.049 280 K CA 1.862 58.152 56.287 0.005 0.000 0.927 280 K CB -0.254 32.248 32.500 0.003 0.000 0.713 280 K HN 0.640 nan 8.250 nan 0.000 0.443 281 E N 0.415 120.619 120.200 0.007 0.000 2.204 281 E HA -0.090 4.249 4.350 -0.018 0.000 0.194 281 E C 1.215 177.821 176.600 0.011 0.000 0.989 281 E CA 0.635 57.040 56.400 0.007 0.000 0.824 281 E CB 0.062 29.766 29.700 0.006 0.000 0.756 281 E HN 0.266 nan 8.360 nan 0.000 0.477 282 N N 0.827 119.536 118.700 0.015 0.000 2.280 282 N HA -0.022 4.707 4.740 -0.018 0.000 0.192 282 N C -0.267 175.257 175.510 0.022 0.000 1.109 282 N CA 0.111 53.173 53.050 0.020 0.000 0.855 282 N CB 0.173 38.676 38.487 0.027 0.000 0.974 282 N HN 0.225 nan 8.380 nan 0.000 0.482 283 N N 0.745 119.455 118.700 0.017 0.000 2.740 283 N HA -0.175 4.554 4.740 -0.018 0.000 0.248 283 N C -0.942 174.581 175.510 0.022 0.000 1.062 283 N CA -0.110 52.949 53.050 0.015 0.000 0.704 283 N CB -1.045 37.450 38.487 0.014 0.000 0.968 283 N HN 0.243 nan 8.380 nan 0.000 0.547 284 L N 0.806 122.045 121.223 0.027 0.000 2.490 284 L HA 0.044 4.373 4.340 -0.018 0.000 0.274 284 L C 1.944 178.823 176.870 0.015 0.000 1.201 284 L CA 0.869 55.732 54.840 0.039 0.000 0.869 284 L CB 0.689 42.776 42.059 0.047 0.000 1.123 284 L HN 0.323 nan 8.230 nan 0.000 0.484 285 T N -0.432 114.130 114.554 0.014 0.000 3.085 285 T HA 0.398 4.737 4.350 -0.018 0.000 0.264 285 T C 0.021 174.676 174.700 -0.075 0.000 1.019 285 T CA -0.321 61.768 62.100 -0.018 0.000 0.910 285 T CB 0.310 69.176 68.868 -0.004 0.000 1.059 285 T HN 0.420 nan 8.240 nan 0.000 0.542 286 M N 1.118 120.647 119.600 -0.118 0.000 2.534 286 M HA 0.592 5.061 4.480 -0.018 0.000 0.280 286 M C -2.357 173.723 176.300 -0.366 0.000 1.217 286 M CA -0.730 54.375 55.300 -0.326 0.000 0.893 286 M CB 2.430 34.685 32.600 -0.575 0.000 1.730 286 M HN -0.108 nan 8.290 nan 0.000 0.483 287 V N 4.054 123.715 119.914 -0.421 0.000 2.407 287 V HA 0.509 4.618 4.120 -0.018 0.000 0.291 287 V C -1.301 174.598 176.094 -0.325 0.000 1.018 287 V CA -0.367 61.793 62.300 -0.234 0.000 0.842 287 V CB 1.228 32.995 31.823 -0.094 0.000 0.996 287 V HN 0.698 nan 8.190 nan 0.000 0.426 288 F N 3.548 123.552 119.950 0.091 0.000 2.335 288 F HA 0.625 5.140 4.527 -0.020 0.000 0.365 288 F C 1.160 177.063 175.800 0.172 0.000 1.122 288 F CA -0.260 57.802 58.000 0.104 0.000 1.151 288 F CB 1.171 40.222 39.000 0.085 0.000 1.282 288 F HN 0.557 nan 8.300 nan 0.000 0.513 289 G N 1.972 110.946 108.800 0.289 0.000 2.528 289 G HA2 0.490 4.439 3.960 -0.018 0.000 0.289 289 G HA3 0.490 4.439 3.960 -0.018 0.000 0.289 289 G C -0.826 174.312 174.900 0.396 0.000 1.192 289 G CA -0.442 44.848 45.100 0.316 0.000 0.921 289 G HN 0.389 nan 8.290 nan 0.000 0.512 290 E N -0.677 119.818 120.200 0.492 0.000 2.214 290 E HA 0.391 4.730 4.350 -0.018 0.000 0.274 290 E C 1.323 178.154 176.600 0.386 0.000 0.977 290 E CA -0.463 56.252 56.400 0.526 0.000 0.827 290 E CB 1.451 31.582 29.700 0.719 0.000 1.130 290 E HN 0.311 nan 8.360 nan 0.000 0.394 291 T N 1.855 116.579 114.554 0.284 0.000 2.803 291 T HA -0.172 4.167 4.350 -0.018 0.000 0.269 291 T C 1.055 175.806 174.700 0.085 0.000 1.052 291 T CA 1.290 63.489 62.100 0.164 0.000 1.136 291 T CB -0.049 68.900 68.868 0.134 0.000 0.864 291 T HN 0.336 nan 8.240 nan 0.000 0.467 292 Q N -0.254 119.564 119.800 0.029 0.000 2.472 292 Q HA 0.239 4.568 4.340 -0.018 0.000 0.208 292 Q C -0.364 175.347 176.000 -0.481 0.000 0.958 292 Q CA 0.536 56.178 55.803 -0.269 0.000 0.932 292 Q CB -0.066 28.392 28.738 -0.466 0.000 1.007 292 Q HN 0.505 nan 8.270 nan 0.000 0.508 293 F N -1.643 118.381 119.950 0.123 0.000 2.593 293 F HA 0.411 4.930 4.527 -0.013 0.000 0.320 293 F C 0.434 176.209 175.800 -0.043 0.000 1.060 293 F CA -1.615 56.444 58.000 0.098 0.000 0.940 293 F CB 1.258 40.424 39.000 0.278 0.000 1.268 293 F HN -0.371 nan 8.300 nan 0.000 0.475 294 S N -0.030 115.739 115.700 0.116 0.000 2.563 294 S HA 0.092 4.551 4.470 -0.018 0.000 0.284 294 S C 0.926 175.403 174.600 -0.204 0.000 1.331 294 S CA 0.273 58.455 58.200 -0.030 0.000 1.047 294 S CB 0.375 63.564 63.200 -0.019 0.000 0.859 294 S HN 0.840 nan 8.310 nan 0.000 0.514 295 T N 1.918 116.387 114.554 -0.142 0.000 3.069 295 T HA 0.260 4.599 4.350 -0.018 0.000 0.252 295 T C 1.434 176.050 174.700 -0.139 0.000 1.053 295 T CA -0.512 61.490 62.100 -0.164 0.000 0.964 295 T CB 0.080 68.910 68.868 -0.064 0.000 1.005 295 T HN 0.495 nan 8.240 nan 0.000 0.532 296 K N 2.701 123.031 120.400 -0.118 0.000 1.988 296 K HA -0.162 4.147 4.320 -0.018 0.000 0.221 296 K C 2.724 179.285 176.600 -0.066 0.000 1.053 296 K CA 2.129 58.375 56.287 -0.069 0.000 0.959 296 K CB -1.053 31.421 32.500 -0.044 0.000 0.728 296 K HN 0.630 nan 8.250 nan 0.000 0.447 297 S N 0.600 116.251 115.700 -0.082 0.000 2.419 297 S HA -0.102 4.357 4.470 -0.018 0.000 0.235 297 S C 2.205 176.798 174.600 -0.011 0.000 1.019 297 S CA 1.705 59.892 58.200 -0.020 0.000 0.982 297 S CB -0.253 62.978 63.200 0.051 0.000 0.789 297 S HN 0.150 nan 8.310 nan 0.000 0.490 298 S N 1.895 117.555 115.700 -0.068 0.000 2.387 298 S HA -0.008 4.451 4.470 -0.018 0.000 0.226 298 S C 1.853 176.441 174.600 -0.021 0.000 1.026 298 S CA 1.080 59.271 58.200 -0.015 0.000 0.972 298 S CB -0.311 62.872 63.200 -0.029 0.000 0.814 298 S HN 0.687 nan 8.310 nan 0.000 0.477 299 E N 1.447 121.625 120.200 -0.036 0.000 2.106 299 E HA -0.056 4.283 4.350 -0.018 0.000 0.192 299 E C 2.277 178.866 176.600 -0.019 0.000 0.984 299 E CA 0.952 57.334 56.400 -0.029 0.000 0.806 299 E CB -0.210 29.473 29.700 -0.029 0.000 0.750 299 E HN 0.495 nan 8.360 nan 0.000 0.458 300 A N 1.480 124.293 122.820 -0.012 0.000 1.841 300 A HA -0.161 4.148 4.320 -0.018 0.000 0.214 300 A C 2.145 179.728 177.584 -0.001 0.000 1.195 300 A CA 0.931 52.966 52.037 -0.004 0.000 0.611 300 A CB -0.456 18.546 19.000 0.003 0.000 0.835 300 A HN 0.091 nan 8.150 nan 0.000 0.443 301 I N 0.305 120.879 120.570 0.007 0.000 2.113 301 I HA -0.331 3.828 4.170 -0.018 0.000 0.242 301 I C 2.984 179.099 176.117 -0.004 0.000 1.064 301 I CA 1.758 63.064 61.300 0.010 0.000 1.320 301 I CB -1.647 36.369 38.000 0.027 0.000 1.028 301 I HN 0.389 nan 8.210 nan 0.000 0.406 302 A N 0.789 123.600 122.820 -0.014 0.000 1.883 302 A HA -0.190 4.119 4.320 -0.018 0.000 0.217 302 A C 2.598 180.167 177.584 -0.025 0.000 1.186 302 A CA 2.468 54.487 52.037 -0.031 0.000 0.624 302 A CB -0.946 18.025 19.000 -0.048 0.000 0.822 302 A HN 0.459 nan 8.150 nan 0.000 0.444 303 A N -0.681 122.127 122.820 -0.019 0.000 1.892 303 A HA -0.208 4.101 4.320 -0.018 0.000 0.218 303 A C 1.980 179.557 177.584 -0.011 0.000 1.188 303 A CA 1.921 53.949 52.037 -0.015 0.000 0.631 303 A CB -0.519 18.474 19.000 -0.012 0.000 0.822 303 A HN 0.447 nan 8.150 nan 0.000 0.447 304 E N -0.171 120.025 120.200 -0.007 0.000 2.153 304 E HA -0.112 4.227 4.350 -0.018 0.000 0.194 304 E C 1.820 178.416 176.600 -0.005 0.000 0.988 304 E CA 1.028 57.426 56.400 -0.004 0.000 0.811 304 E CB -0.286 29.413 29.700 -0.001 0.000 0.746 304 E HN 0.765 nan 8.360 nan 0.000 0.466 305 I N -0.701 119.864 120.570 -0.008 0.000 3.419 305 I HA 0.036 4.195 4.170 -0.018 0.000 0.286 305 I C 1.307 177.417 176.117 -0.011 0.000 1.268 305 I CA 0.543 61.838 61.300 -0.008 0.000 1.414 305 I CB -0.024 37.970 38.000 -0.009 0.000 1.074 305 I HN 0.103 nan 8.210 nan 0.000 0.457 306 G N 1.754 110.545 108.800 -0.015 0.000 2.147 306 G HA2 -0.181 3.768 3.960 -0.018 0.000 0.244 306 G HA3 -0.181 3.768 3.960 -0.018 0.000 0.244 306 G C 0.189 175.075 174.900 -0.024 0.000 1.005 306 G CA 0.133 45.223 45.100 -0.016 0.000 0.713 306 G HN 0.587 nan 8.290 nan 0.000 0.515 307 A N -0.875 121.924 122.820 -0.034 0.000 2.284 307 A HA 1.003 5.312 4.320 -0.018 0.000 0.317 307 A C 0.902 178.445 177.584 -0.069 0.000 1.120 307 A CA 0.348 52.353 52.037 -0.053 0.000 0.900 307 A CB 1.025 19.986 19.000 -0.064 0.000 1.319 307 A HN 1.688 nan 8.150 nan 0.000 0.494 308 G N -1.571 107.170 108.800 -0.098 0.000 2.522 308 G HA2 0.528 4.477 3.960 -0.018 0.000 0.304 308 G HA3 0.528 4.477 3.960 -0.018 0.000 0.304 308 G C -1.076 173.731 174.900 -0.155 0.000 1.210 308 G CA -0.348 44.689 45.100 -0.106 0.000 0.960 308 G HN 0.838 nan 8.290 nan 0.000 0.497 309 V N 0.607 120.447 119.914 -0.124 0.000 2.487 309 V HA 0.485 4.594 4.120 -0.018 0.000 0.298 309 V C -0.277 175.754 176.094 -0.105 0.000 1.028 309 V CA -0.517 61.707 62.300 -0.127 0.000 0.860 309 V CB 1.335 33.118 31.823 -0.066 0.000 0.991 309 V HN 0.824 nan 8.190 nan 0.000 0.427 310 E N 3.690 123.812 120.200 -0.129 0.000 2.369 310 E HA 0.678 5.017 4.350 -0.018 0.000 0.270 310 E C -1.534 175.143 176.600 0.129 0.000 0.909 310 E CA -0.869 55.533 56.400 0.003 0.000 0.775 310 E CB 2.958 32.682 29.700 0.040 0.000 1.270 310 E HN 0.472 nan 8.360 nan 0.000 0.445 311 L N 2.478 123.796 121.223 0.159 0.000 2.329 311 L HA 0.528 4.857 4.340 -0.018 0.000 0.279 311 L C -0.825 176.172 176.870 0.212 0.000 1.014 311 L CA -0.688 54.270 54.840 0.197 0.000 0.814 311 L CB 0.963 43.109 42.059 0.145 0.000 1.257 311 L HN 0.278 nan 8.230 nan 0.000 0.424 312 L N 1.916 123.298 121.223 0.266 0.000 2.346 312 L HA 0.444 4.773 4.340 -0.018 0.000 0.276 312 L C -0.902 176.194 176.870 0.376 0.000 1.006 312 L CA -0.558 54.427 54.840 0.242 0.000 0.817 312 L CB 2.064 44.207 42.059 0.141 0.000 1.272 312 L HN 0.493 nan 8.230 nan 0.000 0.421 313 D N 4.053 124.654 120.400 0.335 0.000 2.479 313 D HA 0.234 4.863 4.640 -0.018 0.000 0.247 313 D C -1.519 174.989 176.300 0.347 0.000 1.119 313 D CA -1.921 52.259 54.000 0.300 0.000 0.922 313 D CB 1.227 42.137 40.800 0.183 0.000 1.014 313 D HN 0.189 nan 8.370 nan 0.000 0.510 314 P HA -0.074 nan 4.420 nan 0.000 0.231 314 P C 0.802 178.330 177.300 0.379 0.000 1.158 314 P CA 0.534 63.740 63.100 0.176 0.000 0.763 314 P CB 0.421 32.015 31.700 -0.178 0.000 0.805 315 L N -1.535 119.846 121.223 0.264 0.000 2.906 315 L HA 0.338 4.667 4.340 -0.018 0.000 0.255 315 L C 0.974 177.907 176.870 0.104 0.000 1.166 315 L CA -0.588 54.349 54.840 0.161 0.000 0.977 315 L CB -0.016 42.081 42.059 0.063 0.000 1.313 315 L HN -0.171 nan 8.230 nan 0.000 0.549 316 A N 0.454 123.363 122.820 0.148 0.000 2.587 316 A HA 0.248 4.557 4.320 -0.018 0.000 0.235 316 A C 1.481 179.116 177.584 0.085 0.000 1.044 316 A CA 0.874 52.973 52.037 0.103 0.000 0.754 316 A CB 0.464 19.529 19.000 0.109 0.000 0.968 316 A HN 0.404 nan 8.150 nan 0.000 0.509 317 A N 1.755 124.605 122.820 0.050 0.000 1.929 317 A HA -0.007 4.302 4.320 -0.018 0.000 0.216 317 A C 1.286 178.924 177.584 0.090 0.000 1.176 317 A CA 1.530 53.595 52.037 0.047 0.000 0.628 317 A CB -0.295 18.727 19.000 0.038 0.000 0.816 317 A HN 0.792 nan 8.150 nan 0.000 0.444 318 D N -1.109 119.337 120.400 0.076 0.000 2.885 318 D HA 0.086 4.715 4.640 -0.018 0.000 0.234 318 D C 0.772 177.039 176.300 -0.055 0.000 1.129 318 D CA -0.500 53.540 54.000 0.066 0.000 0.991 318 D CB -0.653 40.193 40.800 0.076 0.000 1.137 318 D HN 0.468 nan 8.370 nan 0.000 0.459 319 W N 1.403 122.421 121.300 -0.469 0.000 2.284 319 W HA -0.368 4.280 4.660 -0.020 0.000 0.337 319 W C 2.497 178.881 176.519 -0.225 0.000 1.322 319 W CA 2.465 59.566 57.345 -0.406 0.000 1.245 319 W CB -0.897 28.198 29.460 -0.609 0.000 1.141 319 W HN 0.183 nan 8.180 nan 0.000 0.465 320 S N -0.451 115.106 115.700 -0.238 0.000 2.368 320 S HA -0.257 4.202 4.470 -0.018 0.000 0.226 320 S C 1.990 176.497 174.600 -0.155 0.000 1.044 320 S CA 2.405 60.509 58.200 -0.160 0.000 1.062 320 S CB -0.931 62.452 63.200 0.304 0.000 0.931 320 S HN 0.341 nan 8.310 nan 0.000 0.440 321 S N 1.382 117.054 115.700 -0.047 0.000 2.423 321 S HA -0.040 4.419 4.470 -0.018 0.000 0.231 321 S C 1.780 176.336 174.600 -0.074 0.000 1.014 321 S CA 0.808 58.990 58.200 -0.029 0.000 0.965 321 S CB -0.569 62.646 63.200 0.025 0.000 0.785 321 S HN 0.673 nan 8.310 nan 0.000 0.495 322 N N 1.492 120.128 118.700 -0.108 0.000 2.171 322 N HA -0.001 4.728 4.740 -0.018 0.000 0.184 322 N C 1.715 177.138 175.510 -0.144 0.000 1.021 322 N CA 0.819 53.815 53.050 -0.089 0.000 0.854 322 N CB -0.137 38.328 38.487 -0.037 0.000 0.994 322 N HN 0.338 nan 8.380 nan 0.000 0.426 323 L N 1.111 122.185 121.223 -0.248 0.000 2.083 323 L HA -0.134 4.195 4.340 -0.018 0.000 0.209 323 L C 2.477 179.250 176.870 -0.161 0.000 1.083 323 L CA 1.128 55.835 54.840 -0.222 0.000 0.752 323 L CB -0.264 41.627 42.059 -0.281 0.000 0.899 323 L HN 0.172 nan 8.230 nan 0.000 0.433 324 K N -0.064 120.247 120.400 -0.150 0.000 2.057 324 K HA -0.126 4.184 4.320 -0.018 0.000 0.206 324 K C 2.230 178.759 176.600 -0.119 0.000 1.050 324 K CA 1.295 57.510 56.287 -0.119 0.000 0.935 324 K CB -0.204 32.242 32.500 -0.089 0.000 0.715 324 K HN 0.266 nan 8.250 nan 0.000 0.439 325 A N 1.084 123.839 122.820 -0.109 0.000 1.933 325 A HA -0.116 4.193 4.320 -0.018 0.000 0.218 325 A C 2.358 179.852 177.584 -0.150 0.000 1.175 325 A CA 1.303 53.282 52.037 -0.097 0.000 0.628 325 A CB -0.597 18.365 19.000 -0.063 0.000 0.814 325 A HN 0.057 nan 8.150 nan 0.000 0.444 326 V N -0.110 119.669 119.914 -0.225 0.000 2.237 326 V HA -0.267 3.842 4.120 -0.018 0.000 0.245 326 V C 3.098 178.952 176.094 -0.399 0.000 1.046 326 V CA 2.042 64.102 62.300 -0.401 0.000 1.007 326 V CB -1.347 30.099 31.823 -0.628 0.000 0.638 326 V HN 0.619 nan 8.190 nan 0.000 0.445 327 A N -0.606 122.052 122.820 -0.269 0.000 1.917 327 A HA -0.359 3.950 4.320 -0.018 0.000 0.219 327 A C 2.164 179.624 177.584 -0.207 0.000 1.182 327 A CA 2.509 54.428 52.037 -0.196 0.000 0.633 327 A CB -0.670 18.243 19.000 -0.144 0.000 0.819 327 A HN 0.551 nan 8.150 nan 0.000 0.448 328 Q N 0.020 119.722 119.800 -0.164 0.000 2.124 328 Q HA -0.132 4.197 4.340 -0.018 0.000 0.202 328 Q C 1.944 177.886 176.000 -0.098 0.000 0.977 328 Q CA 2.133 57.867 55.803 -0.115 0.000 0.850 328 Q CB -0.263 28.425 28.738 -0.083 0.000 0.901 328 Q HN 0.725 nan 8.270 nan 0.000 0.429 329 K N -0.357 119.972 120.400 -0.119 0.000 2.025 329 K HA -0.093 4.217 4.320 -0.018 0.000 0.207 329 K C 1.982 178.558 176.600 -0.041 0.000 1.049 329 K CA 1.136 57.407 56.287 -0.027 0.000 0.933 329 K CB -0.207 32.300 32.500 0.011 0.000 0.714 329 K HN 0.202 nan 8.250 nan 0.000 0.438 330 I N 1.759 122.144 120.570 -0.307 0.000 2.091 330 I HA -0.299 3.860 4.170 -0.018 0.000 0.239 330 I C 2.605 178.648 176.117 -0.124 0.000 1.061 330 I CA 1.619 62.709 61.300 -0.349 0.000 1.317 330 I CB -1.574 36.097 38.000 -0.548 0.000 1.031 330 I HN 0.139 nan 8.210 nan 0.000 0.401 331 A N 1.076 123.816 122.820 -0.134 0.000 1.917 331 A HA -0.249 4.060 4.320 -0.018 0.000 0.219 331 A C 2.061 179.628 177.584 -0.028 0.000 1.182 331 A CA 2.135 54.123 52.037 -0.081 0.000 0.633 331 A CB -0.813 18.133 19.000 -0.091 0.000 0.819 331 A HN 0.499 nan 8.150 nan 0.000 0.448 332 N N 0.153 118.848 118.700 -0.008 0.000 2.223 332 N HA -0.072 4.657 4.740 -0.018 0.000 0.185 332 N C 1.724 177.258 175.510 0.041 0.000 1.016 332 N CA 1.516 54.576 53.050 0.016 0.000 0.863 332 N CB -0.461 38.041 38.487 0.025 0.000 0.983 332 N HN 0.521 nan 8.380 nan 0.000 0.429 333 A N 0.490 123.362 122.820 0.087 0.000 1.984 333 A HA 0.093 4.402 4.320 -0.018 0.000 0.214 333 A C 1.602 179.236 177.584 0.083 0.000 1.173 333 A CA 0.595 52.700 52.037 0.113 0.000 0.673 333 A CB -0.197 18.960 19.000 0.262 0.000 0.830 333 A HN 0.293 nan 8.150 nan 0.000 0.453 334 N N 0.093 118.827 118.700 0.057 0.000 2.268 334 N HA 0.119 4.848 4.740 -0.018 0.000 0.204 334 N C -0.442 175.076 175.510 0.013 0.000 1.124 334 N CA -0.176 52.896 53.050 0.037 0.000 0.838 334 N CB 0.361 38.856 38.487 0.012 0.000 0.994 334 N HN 0.225 nan 8.380 nan 0.000 0.489 335 S N 0.500 116.205 115.700 0.009 0.000 2.681 335 S HA 0.516 4.975 4.470 -0.018 0.000 0.299 335 S C 0.110 174.713 174.600 0.005 0.000 1.113 335 S CA -0.816 57.384 58.200 0.001 0.000 1.013 335 S CB 1.769 64.965 63.200 -0.007 0.000 1.076 335 S HN 0.241 nan 8.310 nan 0.000 0.534 336 A N 2.201 125.022 122.820 0.002 0.000 2.566 336 A HA 0.157 4.466 4.320 -0.018 0.000 0.245 336 A C 0.352 177.937 177.584 0.003 0.000 1.056 336 A CA 0.179 52.217 52.037 0.003 0.000 0.757 336 A CB -0.107 18.893 19.000 0.000 0.000 0.979 336 A HN 0.604 nan 8.150 nan 0.000 0.508 337 Q N 1.752 121.554 119.800 0.004 0.000 2.221 337 Q HA 0.483 4.812 4.340 -0.018 0.000 0.242 337 Q C -1.617 174.383 176.000 0.001 0.000 0.940 337 Q CA -1.239 54.566 55.803 0.003 0.000 0.896 337 Q CB -0.352 28.389 28.738 0.005 0.000 1.226 337 Q HN 0.703 nan 8.270 nan 0.000 0.463 338 P HA 0.000 nan 4.420 nan 0.000 0.216 338 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 338 P CB 0.000 31.699 31.700 -0.002 0.000 0.726