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 1ah5_1_A DATA FIRST_RESID 3 DATA SEQUENCE DNVLRIATRQ SPLALWQAHY VKDKLXASHP GLVVELVPXV TRGDXXXXXX DATA SEQUENCE XXXXXXKGLF VKELEVALLE NRADIAVHSX KDVPVEFPQG LGLVTICERE DATA SEQUENCE DPRDAFVSNN YDSLDALPAG SIVGTSSLRR QCQLAERRPD LIIRSLRGNV DATA SEQUENCE GTRLSKLDNG EYDAIILAVA GLKRLGLESR IRAALPPEIS LPAVGQGAVG DATA SEQUENCE IECRLDDSRT RELLAALNHH ETALRVTAER AXNTRLEGGC QVPIGSYAEL DATA SEQUENCE IDGEIWLRAL VGAPDGSQII RGERRGAPQD AEQXGISLAE ELLNNGAREI DATA SEQUENCE LAEVYNGDAP A 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.282 176.300 -0.029 0.000 2.045 3 D CA 0.000 53.984 54.000 -0.027 0.000 0.868 3 D CB 0.000 40.786 40.800 -0.023 0.000 0.688 4 N N -0.795 117.883 118.700 -0.037 0.000 2.857 4 N HA -0.262 4.473 4.740 -0.009 0.000 0.242 4 N C -1.240 174.246 175.510 -0.040 0.000 0.983 4 N CA 1.428 54.455 53.050 -0.039 0.000 0.934 4 N CB -1.203 37.268 38.487 -0.026 0.000 1.115 4 N HN 0.202 nan 8.380 nan 0.000 0.593 5 V N 0.631 120.521 119.914 -0.039 0.000 2.435 5 V HA 0.693 4.807 4.120 -0.009 0.000 0.290 5 V C -0.161 175.906 176.094 -0.046 0.000 1.030 5 V CA -0.673 61.604 62.300 -0.038 0.000 0.881 5 V CB 1.470 33.275 31.823 -0.030 0.000 0.983 5 V HN 0.270 nan 8.190 nan 0.000 0.445 6 L N 6.093 127.286 121.223 -0.050 0.000 2.381 6 L HA 0.631 4.966 4.340 -0.009 0.000 0.274 6 L C -0.265 176.574 176.870 -0.051 0.000 0.988 6 L CA -0.183 54.624 54.840 -0.055 0.000 0.824 6 L CB 1.717 43.736 42.059 -0.068 0.000 1.263 6 L HN 0.571 nan 8.230 nan 0.000 0.410 7 R N 5.798 126.269 120.500 -0.047 0.000 2.338 7 R HA 0.618 4.953 4.340 -0.009 0.000 0.317 7 R C -0.970 175.299 176.300 -0.051 0.000 0.968 7 R CA -0.482 55.590 56.100 -0.046 0.000 0.849 7 R CB 1.406 31.684 30.300 -0.036 0.000 1.128 7 R HN 0.556 nan 8.270 nan 0.000 0.448 8 I N 2.611 123.144 120.570 -0.062 0.000 2.321 8 I HA 0.320 4.484 4.170 -0.009 0.000 0.291 8 I C 0.224 176.301 176.117 -0.066 0.000 0.998 8 I CA -0.660 60.598 61.300 -0.070 0.000 1.227 8 I CB 1.720 39.667 38.000 -0.089 0.000 1.368 8 I HN 0.635 nan 8.210 nan 0.000 0.466 9 A N 4.836 127.618 122.820 -0.064 0.000 2.331 9 A HA 0.726 5.040 4.320 -0.009 0.000 0.283 9 A C -0.063 177.477 177.584 -0.073 0.000 1.142 9 A CA -0.165 51.838 52.037 -0.055 0.000 0.812 9 A CB 1.132 20.107 19.000 -0.042 0.000 1.074 9 A HN 0.683 nan 8.150 nan 0.000 0.497 10 T N 1.172 115.697 114.554 -0.049 0.000 2.802 10 T HA 0.473 4.818 4.350 -0.009 0.000 0.311 10 T C -0.194 174.504 174.700 -0.005 0.000 1.405 10 T CA -0.678 61.398 62.100 -0.040 0.000 1.016 10 T CB 0.879 69.724 68.868 -0.038 0.000 1.352 10 T HN 0.796 nan 8.240 nan 0.000 0.498 11 R N 0.840 121.350 120.500 0.018 0.000 2.652 11 R HA 0.356 4.691 4.340 -0.009 0.000 0.271 11 R C 0.731 177.051 176.300 0.035 0.000 1.129 11 R CA -0.206 55.914 56.100 0.034 0.000 1.200 11 R CB 0.255 30.585 30.300 0.051 0.000 1.146 11 R HN 0.616 nan 8.270 nan 0.000 0.581 12 Q N -0.111 119.711 119.800 0.036 0.000 2.198 12 Q HA 0.091 4.426 4.340 -0.009 0.000 0.209 12 Q C -0.161 175.867 176.000 0.047 0.000 0.848 12 Q CA -0.266 55.560 55.803 0.039 0.000 0.974 12 Q CB 1.006 29.762 28.738 0.030 0.000 1.115 12 Q HN 0.539 nan 8.270 nan 0.000 0.494 13 S N -0.370 115.361 115.700 0.051 0.000 2.603 13 S HA 0.220 4.684 4.470 -0.009 0.000 0.268 13 S C -1.938 172.706 174.600 0.073 0.000 1.317 13 S CA -1.174 57.057 58.200 0.051 0.000 1.012 13 S CB 1.029 64.255 63.200 0.044 0.000 0.926 13 S HN -0.171 nan 8.310 nan 0.000 0.539 14 P HA -0.087 nan 4.420 nan 0.000 0.215 14 P C 1.576 178.961 177.300 0.141 0.000 1.153 14 P CA 0.525 63.682 63.100 0.095 0.000 0.853 14 P CB -0.006 31.730 31.700 0.061 0.000 0.788 15 L N -0.607 120.677 121.223 0.103 0.000 2.093 15 L HA -0.028 4.307 4.340 -0.009 0.000 0.208 15 L C 2.158 179.145 176.870 0.195 0.000 1.085 15 L CA 1.791 56.706 54.840 0.124 0.000 0.755 15 L CB -1.538 40.541 42.059 0.034 0.000 0.904 15 L HN -0.136 nan 8.230 nan 0.000 0.435 16 A N -0.781 122.124 122.820 0.140 0.000 1.898 16 A HA -0.141 4.174 4.320 -0.009 0.000 0.216 16 A C 2.245 179.916 177.584 0.146 0.000 1.181 16 A CA 1.798 53.913 52.037 0.130 0.000 0.620 16 A CB -0.776 18.276 19.000 0.086 0.000 0.819 16 A HN 0.460 nan 8.150 nan 0.000 0.442 17 L N -2.679 118.640 121.223 0.159 0.000 2.156 17 L HA -0.144 4.191 4.340 -0.009 0.000 0.208 17 L C 2.386 179.416 176.870 0.268 0.000 1.095 17 L CA 1.118 56.061 54.840 0.171 0.000 0.770 17 L CB -0.352 41.811 42.059 0.174 0.000 0.914 17 L HN 0.754 nan 8.230 nan 0.000 0.439 18 W N 1.021 122.402 121.300 0.136 0.000 2.355 18 W HA -0.240 4.415 4.660 -0.009 0.000 0.309 18 W C 2.550 179.165 176.519 0.160 0.000 1.206 18 W CA 1.575 59.001 57.345 0.136 0.000 1.284 18 W CB -0.102 29.388 29.460 0.050 0.000 1.145 18 W HN 0.098 nan 8.180 nan 0.000 0.502 19 Q N -0.156 119.859 119.800 0.358 0.000 2.170 19 Q HA -0.163 4.171 4.340 -0.009 0.000 0.203 19 Q C 2.365 178.413 176.000 0.080 0.000 0.976 19 Q CA 1.565 57.510 55.803 0.238 0.000 0.858 19 Q CB -0.588 28.321 28.738 0.285 0.000 0.907 19 Q HN 0.399 nan 8.270 nan 0.000 0.433 20 A N 0.440 123.275 122.820 0.025 0.000 1.898 20 A HA -0.205 4.110 4.320 -0.009 0.000 0.216 20 A C 1.483 178.965 177.584 -0.170 0.000 1.181 20 A CA 1.572 53.559 52.037 -0.082 0.000 0.620 20 A CB -0.633 18.287 19.000 -0.133 0.000 0.819 20 A HN 0.363 nan 8.150 nan 0.000 0.442 21 H N -2.875 116.103 119.070 -0.153 0.000 2.389 21 H HA -0.104 4.448 4.556 -0.008 0.000 0.299 21 H C 1.881 177.056 175.328 -0.256 0.000 1.081 21 H CA 2.004 57.930 56.048 -0.204 0.000 1.345 21 H CB -0.278 29.339 29.762 -0.242 0.000 1.393 21 H HN 0.679 nan 8.280 nan 0.000 0.520 22 Y N 0.801 120.840 120.300 -0.436 0.000 2.128 22 Y HA -0.260 4.285 4.550 -0.009 0.000 0.284 22 Y C 2.202 177.975 175.900 -0.212 0.000 1.154 22 Y CA 1.409 59.225 58.100 -0.473 0.000 1.149 22 Y CB -0.628 37.378 38.460 -0.757 0.000 0.976 22 Y HN -0.015 nan 8.280 nan 0.000 0.505 23 V N 1.365 121.165 119.914 -0.190 0.000 2.358 23 V HA -0.276 3.839 4.120 -0.009 0.000 0.246 23 V C 2.494 178.476 176.094 -0.186 0.000 1.047 23 V CA 2.221 64.390 62.300 -0.218 0.000 1.035 23 V CB -0.744 31.044 31.823 -0.059 0.000 0.658 23 V HN 0.422 nan 8.190 nan 0.000 0.452 24 K N 0.220 120.530 120.400 -0.150 0.000 2.009 24 K HA -0.261 4.053 4.320 -0.009 0.000 0.210 24 K C 1.866 178.402 176.600 -0.107 0.000 1.049 24 K CA 2.211 58.427 56.287 -0.118 0.000 0.929 24 K CB -0.358 32.067 32.500 -0.126 0.000 0.714 24 K HN 0.398 nan 8.250 nan 0.000 0.440 25 D N 0.829 121.156 120.400 -0.122 0.000 2.133 25 D HA -0.169 4.465 4.640 -0.009 0.000 0.195 25 D C 1.887 178.108 176.300 -0.133 0.000 0.997 25 D CA 1.106 55.040 54.000 -0.110 0.000 0.840 25 D CB -0.037 40.695 40.800 -0.113 0.000 0.947 25 D HN 0.206 nan 8.370 nan 0.000 0.452 26 K N 0.282 120.554 120.400 -0.213 0.000 2.057 26 K HA -0.010 4.305 4.320 -0.009 0.000 0.206 26 K C 1.499 178.040 176.600 -0.098 0.000 1.050 26 K CA 0.136 56.305 56.287 -0.196 0.000 0.935 26 K CB -0.543 31.775 32.500 -0.302 0.000 0.715 26 K HN 0.240 nan 8.250 nan 0.000 0.439 30 S N -0.424 115.162 115.700 -0.190 0.000 2.535 30 S HA 0.288 4.753 4.470 -0.009 0.000 0.214 30 S C 0.214 174.409 174.600 -0.675 0.000 0.980 30 S CA 0.745 58.700 58.200 -0.407 0.000 0.907 30 S CB -0.460 62.452 63.200 -0.480 0.000 0.790 30 S HN 0.597 nan 8.310 nan 0.000 0.510 31 H N 1.190 120.241 119.070 -0.031 0.000 2.596 31 H HA 0.323 4.874 4.556 -0.009 0.000 0.240 31 H C -2.357 172.955 175.328 -0.027 0.000 1.406 31 H CA -1.189 54.843 56.048 -0.027 0.000 1.504 31 H CB 1.017 30.761 29.762 -0.029 0.000 1.688 31 H HN 0.123 nan 8.280 nan 0.000 0.546 32 P HA -0.082 nan 4.420 nan 0.000 0.231 32 P C 1.196 178.511 177.300 0.025 0.000 1.158 32 P CA 0.994 64.107 63.100 0.021 0.000 0.763 32 P CB 0.299 31.999 31.700 0.000 0.000 0.805 33 G N -0.617 108.206 108.800 0.039 0.000 3.393 33 G HA2 0.239 4.193 3.960 -0.009 0.000 0.255 33 G HA3 0.239 4.193 3.960 -0.009 0.000 0.255 33 G C 0.029 174.937 174.900 0.014 0.000 1.097 33 G CA -0.092 45.021 45.100 0.022 0.000 0.780 33 G HN 0.201 nan 8.290 nan 0.000 0.540 34 L N 1.464 122.699 121.223 0.021 0.000 2.350 34 L HA 0.593 4.928 4.340 -0.009 0.000 0.275 34 L C -0.256 176.607 176.870 -0.011 0.000 1.099 34 L CA -0.620 54.217 54.840 -0.005 0.000 0.808 34 L CB 1.852 43.905 42.059 -0.010 0.000 1.149 34 L HN -0.136 nan 8.230 nan 0.000 0.442 35 V N 5.795 125.696 119.914 -0.021 0.000 2.383 35 V HA 0.412 4.527 4.120 -0.009 0.000 0.275 35 V C -0.204 175.871 176.094 -0.032 0.000 1.036 35 V CA -0.645 61.642 62.300 -0.022 0.000 0.889 35 V CB 1.373 33.184 31.823 -0.020 0.000 0.985 35 V HN 0.530 nan 8.190 nan 0.000 0.459 36 V N 5.233 125.126 119.914 -0.034 0.000 2.417 36 V HA 0.450 4.565 4.120 -0.009 0.000 0.291 36 V C -0.069 175.993 176.094 -0.052 0.000 1.024 36 V CA -0.589 61.682 62.300 -0.048 0.000 0.861 36 V CB 1.673 33.462 31.823 -0.057 0.000 0.985 36 V HN 0.940 nan 8.190 nan 0.000 0.436 37 E N 5.035 125.202 120.200 -0.055 0.000 2.199 37 E HA 0.586 4.930 4.350 -0.009 0.000 0.269 37 E C -1.303 175.256 176.600 -0.068 0.000 0.899 37 E CA -0.722 55.647 56.400 -0.053 0.000 0.772 37 E CB 2.557 32.234 29.700 -0.039 0.000 1.155 37 E HN 0.501 nan 8.360 nan 0.000 0.408 38 L N 2.498 123.674 121.223 -0.077 0.000 2.275 38 L HA 0.383 4.717 4.340 -0.009 0.000 0.288 38 L C -0.495 176.342 176.870 -0.055 0.000 1.046 38 L CA -0.995 53.792 54.840 -0.088 0.000 0.805 38 L CB 1.214 43.196 42.059 -0.128 0.000 1.193 38 L HN 0.295 nan 8.230 nan 0.000 0.426 39 V N 4.520 124.405 119.914 -0.048 0.000 2.257 39 V HA 0.269 4.383 4.120 -0.009 0.000 0.269 39 V C -1.965 174.114 176.094 -0.025 0.000 1.040 39 V CA -1.410 60.871 62.300 -0.031 0.000 0.813 39 V CB 0.667 32.474 31.823 -0.027 0.000 1.065 39 V HN 0.619 nan 8.190 nan 0.000 0.457 43 T N 2.273 116.843 114.554 0.026 0.000 2.843 43 T HA 0.495 4.840 4.350 -0.009 0.000 0.302 43 T C 0.647 175.359 174.700 0.019 0.000 1.232 43 T CA -0.234 61.882 62.100 0.027 0.000 1.009 43 T CB 2.065 70.956 68.868 0.039 0.000 1.254 43 T HN 0.734 nan 8.240 nan 0.000 0.504 44 R N 0.736 121.245 120.500 0.015 0.000 2.120 44 R HA 0.010 4.344 4.340 -0.009 0.000 0.234 44 R C 2.305 178.610 176.300 0.008 0.000 1.123 44 R CA 1.457 57.563 56.100 0.009 0.000 0.975 44 R CB -0.509 29.793 30.300 0.004 0.000 0.866 44 R HN 0.704 nan 8.270 nan 0.000 0.446 45 G N 1.003 109.809 108.800 0.010 0.000 2.471 45 G HA2 -0.172 3.782 3.960 -0.009 0.000 0.219 45 G HA3 -0.172 3.782 3.960 -0.009 0.000 0.219 45 G C 0.243 175.150 174.900 0.011 0.000 1.125 45 G CA 0.374 45.480 45.100 0.009 0.000 0.775 45 G HN 0.207 nan 8.290 nan 0.000 0.548 60 G N -0.560 108.193 108.800 -0.079 0.000 2.171 60 G HA2 -0.139 3.815 3.960 -0.009 0.000 0.238 60 G HA3 -0.139 3.815 3.960 -0.009 0.000 0.238 60 G C 1.032 175.903 174.900 -0.048 0.000 1.039 60 G CA 1.169 46.220 45.100 -0.082 0.000 0.759 60 G HN 1.187 nan 8.290 nan 0.000 0.501 61 L N -1.879 119.324 121.223 -0.034 0.000 2.083 61 L HA 0.491 4.825 4.340 -0.009 0.000 0.209 61 L C 3.043 179.912 176.870 -0.001 0.000 1.083 61 L CA 2.972 57.802 54.840 -0.016 0.000 0.752 61 L CB -1.473 40.578 42.059 -0.013 0.000 0.899 61 L HN 1.589 nan 8.230 nan 0.000 0.433 62 F N -1.722 118.229 119.950 0.001 0.000 2.664 62 F HA 0.516 5.038 4.527 -0.009 0.000 0.301 62 F C 1.748 177.581 175.800 0.055 0.000 1.126 62 F CA 1.082 59.097 58.000 0.026 0.000 1.373 62 F CB -0.123 38.893 39.000 0.026 0.000 1.042 62 F HN 0.137 nan 8.300 nan 0.000 0.535 63 V N -2.010 117.926 119.914 0.037 0.000 3.332 63 V HA 0.041 4.156 4.120 -0.009 0.000 0.263 63 V C 2.039 178.183 176.094 0.083 0.000 1.562 63 V CA 0.564 62.911 62.300 0.078 0.000 1.040 63 V CB 0.732 32.513 31.823 -0.069 0.000 0.857 63 V HN 0.343 nan 8.190 nan 0.000 0.428 64 K N 1.614 122.036 120.400 0.036 0.000 2.057 64 K HA -0.156 4.159 4.320 -0.009 0.000 0.207 64 K C 1.866 178.492 176.600 0.043 0.000 1.049 64 K CA 1.804 58.109 56.287 0.031 0.000 0.931 64 K CB -0.140 32.365 32.500 0.008 0.000 0.714 64 K HN 0.481 nan 8.250 nan 0.000 0.440 65 E N -0.124 120.102 120.200 0.043 0.000 2.150 65 E HA -0.076 4.269 4.350 -0.009 0.000 0.193 65 E C 1.881 178.508 176.600 0.046 0.000 0.985 65 E CA 0.913 57.335 56.400 0.037 0.000 0.814 65 E CB -0.091 29.627 29.700 0.030 0.000 0.752 65 E HN 0.208 nan 8.360 nan 0.000 0.466 66 L N 0.639 121.903 121.223 0.070 0.000 2.056 66 L HA -0.168 4.167 4.340 -0.009 0.000 0.207 66 L C 2.181 179.099 176.870 0.080 0.000 1.078 66 L CA 1.264 56.147 54.840 0.072 0.000 0.749 66 L CB -0.349 41.774 42.059 0.108 0.000 0.901 66 L HN 0.154 nan 8.230 nan 0.000 0.433 67 E N -0.356 119.907 120.200 0.105 0.000 2.106 67 E HA -0.171 4.174 4.350 -0.009 0.000 0.192 67 E C 2.293 178.930 176.600 0.062 0.000 0.984 67 E CA 1.077 57.536 56.400 0.099 0.000 0.806 67 E CB -0.048 29.717 29.700 0.108 0.000 0.750 67 E HN 0.272 nan 8.360 nan 0.000 0.458 68 V N 1.502 121.444 119.914 0.047 0.000 2.343 68 V HA -0.271 3.843 4.120 -0.009 0.000 0.247 68 V C 2.367 178.477 176.094 0.026 0.000 1.051 68 V CA 1.812 64.131 62.300 0.032 0.000 1.036 68 V CB -0.673 31.165 31.823 0.025 0.000 0.654 68 V HN 0.308 nan 8.190 nan 0.000 0.451 69 A N -0.270 122.565 122.820 0.025 0.000 1.908 69 A HA -0.177 4.138 4.320 -0.009 0.000 0.218 69 A C 2.213 179.805 177.584 0.013 0.000 1.181 69 A CA 1.860 53.906 52.037 0.015 0.000 0.627 69 A CB -0.504 18.503 19.000 0.011 0.000 0.818 69 A HN 0.514 nan 8.150 nan 0.000 0.445 70 L N -0.955 120.282 121.223 0.022 0.000 2.056 70 L HA -0.124 4.211 4.340 -0.009 0.000 0.207 70 L C 2.519 179.400 176.870 0.018 0.000 1.078 70 L CA 0.941 55.792 54.840 0.020 0.000 0.749 70 L CB -0.481 41.598 42.059 0.034 0.000 0.901 70 L HN 0.352 nan 8.230 nan 0.000 0.433 71 L N 0.006 121.243 121.223 0.024 0.000 2.201 71 L HA -0.167 4.168 4.340 -0.009 0.000 0.212 71 L C 1.904 178.781 176.870 0.013 0.000 1.105 71 L CA 1.083 55.935 54.840 0.020 0.000 0.775 71 L CB -0.267 41.807 42.059 0.026 0.000 0.913 71 L HN 0.435 nan 8.230 nan 0.000 0.440 72 E N -1.470 118.736 120.200 0.011 0.000 2.496 72 E HA 0.033 4.378 4.350 -0.009 0.000 0.202 72 E C -0.128 176.474 176.600 0.003 0.000 1.021 72 E CA -0.234 56.169 56.400 0.006 0.000 1.015 72 E CB -0.104 29.601 29.700 0.007 0.000 1.102 72 E HN 0.279 nan 8.360 nan 0.000 0.452 73 N N 1.257 119.958 118.700 0.001 0.000 2.708 73 N HA -0.209 4.526 4.740 -0.009 0.000 0.249 73 N C 0.426 175.933 175.510 -0.005 0.000 1.097 73 N CA 0.612 53.660 53.050 -0.003 0.000 0.710 73 N CB -0.537 37.947 38.487 -0.005 0.000 1.032 73 N HN 0.412 nan 8.380 nan 0.000 0.551 74 R N -0.211 120.286 120.500 -0.004 0.000 2.246 74 R HA 0.247 4.582 4.340 -0.009 0.000 0.199 74 R C 0.830 177.123 176.300 -0.011 0.000 0.984 74 R CA 1.188 57.284 56.100 -0.006 0.000 1.015 74 R CB 0.428 30.727 30.300 -0.002 0.000 0.930 74 R HN 0.294 nan 8.270 nan 0.000 0.475 75 A N -0.684 122.129 122.820 -0.012 0.000 2.583 75 A HA 0.349 4.664 4.320 -0.009 0.000 0.289 75 A C -0.948 176.624 177.584 -0.020 0.000 1.151 75 A CA -0.839 51.186 52.037 -0.020 0.000 0.695 75 A CB 1.323 20.310 19.000 -0.022 0.000 1.290 75 A HN -0.021 nan 8.150 nan 0.000 0.419 76 D N -0.579 119.804 120.400 -0.028 0.000 2.431 76 D HA 0.199 4.834 4.640 -0.009 0.000 0.227 76 D C 0.525 176.807 176.300 -0.029 0.000 1.030 76 D CA 1.345 55.328 54.000 -0.029 0.000 0.897 76 D CB 0.634 41.412 40.800 -0.037 0.000 1.058 76 D HN 0.644 nan 8.370 nan 0.000 0.500 77 I N -2.233 118.316 120.570 -0.036 0.000 2.969 77 I HA 0.750 4.915 4.170 -0.009 0.000 0.307 77 I C -1.605 174.477 176.117 -0.058 0.000 1.149 77 I CA -1.340 59.938 61.300 -0.038 0.000 1.008 77 I CB 2.672 40.648 38.000 -0.041 0.000 1.232 77 I HN -0.250 nan 8.210 nan 0.000 0.435 78 A N 3.776 126.549 122.820 -0.079 0.000 2.356 78 A HA 0.785 5.100 4.320 -0.009 0.000 0.310 78 A C -1.023 176.380 177.584 -0.302 0.000 1.075 78 A CA -0.636 51.283 52.037 -0.195 0.000 0.746 78 A CB 1.733 20.624 19.000 -0.181 0.000 1.221 78 A HN 0.543 nan 8.150 nan 0.000 0.443 79 V N 3.252 122.967 119.914 -0.331 0.000 2.398 79 V HA 0.517 4.632 4.120 -0.009 0.000 0.286 79 V C -0.348 175.574 176.094 -0.287 0.000 1.026 79 V CA -0.178 61.999 62.300 -0.205 0.000 0.868 79 V CB 0.961 32.748 31.823 -0.060 0.000 0.982 79 V HN 1.048 nan 8.190 nan 0.000 0.443 80 H N 0.878 120.000 119.070 0.087 0.000 2.949 80 H HA 0.624 5.174 4.556 -0.011 0.000 0.356 80 H C -0.206 175.174 175.328 0.086 0.000 1.212 80 H CA -0.651 55.446 56.048 0.081 0.000 1.136 80 H CB 1.795 31.605 29.762 0.080 0.000 1.869 80 H HN 0.595 nan 8.280 nan 0.000 0.556 84 D N 1.499 121.893 120.400 -0.010 0.000 2.366 84 D HA 0.094 4.729 4.640 -0.009 0.000 0.205 84 D C 0.235 176.457 176.300 -0.129 0.000 1.022 84 D CA 0.268 54.241 54.000 -0.044 0.000 0.868 84 D CB 0.698 41.496 40.800 -0.002 0.000 0.953 84 D HN 0.010 nan 8.370 nan 0.000 0.514 85 V N 4.888 124.717 119.914 -0.140 0.000 2.485 85 V HA 0.056 4.170 4.120 -0.009 0.000 0.287 85 V C -1.610 174.363 176.094 -0.201 0.000 1.022 85 V CA -0.870 61.300 62.300 -0.217 0.000 1.067 85 V CB 0.571 32.362 31.823 -0.052 0.000 0.967 85 V HN 0.075 nan 8.190 nan 0.000 0.479 86 P HA 0.083 nan 4.420 nan 0.000 0.272 86 P C 0.887 177.912 177.300 -0.458 0.000 1.240 86 P CA -0.102 62.790 63.100 -0.347 0.000 0.791 86 P CB 1.049 32.522 31.700 -0.378 0.000 0.978 87 V N -2.021 117.697 119.914 -0.326 0.000 2.871 87 V HA 0.066 4.181 4.120 -0.009 0.000 0.256 87 V C 0.883 176.770 176.094 -0.344 0.000 1.082 87 V CA 1.059 63.208 62.300 -0.253 0.000 1.105 87 V CB -1.024 30.727 31.823 -0.119 0.000 0.713 87 V HN 0.430 nan 8.190 nan 0.000 0.473 88 E N -0.064 119.866 120.200 -0.450 0.000 2.195 88 E HA 0.643 4.987 4.350 -0.009 0.000 0.271 88 E C -1.672 174.598 176.600 -0.550 0.000 0.923 88 E CA -0.610 55.586 56.400 -0.339 0.000 0.790 88 E CB 2.255 31.858 29.700 -0.161 0.000 1.155 88 E HN 0.381 nan 8.360 nan 0.000 0.402 89 F N 0.908 120.851 119.950 -0.012 0.000 2.546 89 F HA 0.394 4.924 4.527 0.004 0.000 0.320 89 F C -1.988 173.811 175.800 -0.003 0.000 1.076 89 F CA -2.229 55.767 58.000 -0.006 0.000 0.928 89 F CB 1.011 40.012 39.000 0.002 0.000 1.189 89 F HN 0.211 nan 8.300 nan 0.000 0.465 90 P HA 0.080 nan 4.420 nan 0.000 0.272 90 P C -1.034 176.331 177.300 0.108 0.000 1.223 90 P CA -0.627 62.536 63.100 0.106 0.000 0.784 90 P CB 0.515 32.265 31.700 0.083 0.000 0.923 91 Q N 1.148 120.989 119.800 0.069 0.000 2.283 91 Q HA 0.203 4.537 4.340 -0.009 0.000 0.301 91 Q C 0.938 176.961 176.000 0.039 0.000 1.063 91 Q CA 1.216 57.049 55.803 0.050 0.000 0.952 91 Q CB -0.494 28.264 28.738 0.034 0.000 1.166 91 Q HN 0.812 nan 8.270 nan 0.000 0.381 92 G N 3.058 111.873 108.800 0.024 0.000 2.213 92 G HA2 -0.216 3.739 3.960 -0.009 0.000 0.226 92 G HA3 -0.216 3.739 3.960 -0.009 0.000 0.226 92 G C -0.173 174.726 174.900 -0.002 0.000 0.992 92 G CA 0.081 45.186 45.100 0.009 0.000 0.632 92 G HN 0.525 nan 8.290 nan 0.000 0.511 93 L N 0.023 121.252 121.223 0.011 0.000 2.313 93 L HA 0.872 5.207 4.340 -0.009 0.000 0.268 93 L C 0.664 177.426 176.870 -0.180 0.000 1.010 93 L CA -0.501 54.328 54.840 -0.018 0.000 0.814 93 L CB 2.070 44.178 42.059 0.083 0.000 1.304 93 L HN 0.574 nan 8.230 nan 0.000 0.441 94 G N 0.773 109.371 108.800 -0.337 0.000 2.368 94 G HA2 0.290 4.245 3.960 -0.009 0.000 0.293 94 G HA3 0.290 4.245 3.960 -0.009 0.000 0.293 94 G C -2.187 172.403 174.900 -0.517 0.000 1.467 94 G CA -0.681 43.949 45.100 -0.783 0.000 0.804 94 G HN 0.263 nan 8.290 nan 0.000 0.535 95 L N 1.709 122.575 121.223 -0.594 0.000 2.319 95 L HA 0.476 4.811 4.340 -0.009 0.000 0.280 95 L C 1.361 178.158 176.870 -0.121 0.000 1.099 95 L CA 0.201 54.928 54.840 -0.189 0.000 0.828 95 L CB 1.240 43.264 42.059 -0.059 0.000 1.150 95 L HN 0.923 nan 8.230 nan 0.000 0.442 96 V N 0.591 120.476 119.914 -0.048 0.000 3.485 96 V HA 0.363 4.478 4.120 -0.009 0.000 0.280 96 V C 0.430 176.530 176.094 0.011 0.000 1.495 96 V CA 0.022 62.305 62.300 -0.029 0.000 1.018 96 V CB 0.894 32.696 31.823 -0.035 0.000 0.818 96 V HN 0.754 nan 8.190 nan 0.000 0.436 97 T N 2.068 116.643 114.554 0.034 0.000 3.032 97 T HA 0.708 5.053 4.350 -0.009 0.000 0.312 97 T C -0.916 173.836 174.700 0.087 0.000 1.078 97 T CA -0.042 62.093 62.100 0.059 0.000 1.028 97 T CB 2.321 71.221 68.868 0.053 0.000 1.091 97 T HN 0.207 nan 8.240 nan 0.000 0.457 98 I N 2.220 122.853 120.570 0.104 0.000 2.410 98 I HA 0.385 4.550 4.170 -0.009 0.000 0.286 98 I C 0.106 176.318 176.117 0.159 0.000 1.009 98 I CA -0.709 60.666 61.300 0.126 0.000 1.111 98 I CB 1.222 39.289 38.000 0.112 0.000 1.262 98 I HN 0.590 nan 8.210 nan 0.000 0.443 99 C N 3.686 123.090 119.300 0.175 0.000 2.500 99 C HA 0.140 4.595 4.460 -0.009 0.000 0.367 99 C C 0.985 176.071 174.990 0.160 0.000 1.283 99 C CA -0.480 58.660 59.018 0.203 0.000 2.456 99 C CB 0.450 28.369 27.740 0.299 0.000 2.457 99 C HN 0.710 nan 8.230 nan 0.000 0.632 100 E N 1.180 121.424 120.200 0.073 0.000 2.558 100 E HA -0.043 4.302 4.350 -0.009 0.000 0.255 100 E C 0.292 176.851 176.600 -0.068 0.000 0.968 100 E CA 0.180 56.443 56.400 -0.228 0.000 0.939 100 E CB 0.410 29.870 29.700 -0.400 0.000 0.921 100 E HN 0.450 nan 8.360 nan 0.000 0.477 101 R N 3.116 123.578 120.500 -0.063 0.000 2.442 101 R HA -0.003 4.332 4.340 -0.009 0.000 0.291 101 R C -0.019 176.275 176.300 -0.011 0.000 1.069 101 R CA -0.218 55.885 56.100 0.005 0.000 1.022 101 R CB 0.651 30.983 30.300 0.054 0.000 0.976 101 R HN 0.541 nan 8.270 nan 0.000 0.443 102 E N 2.365 122.558 120.200 -0.012 0.000 2.302 102 E HA 0.026 4.371 4.350 -0.009 0.000 0.255 102 E C -0.935 175.658 176.600 -0.012 0.000 1.099 102 E CA -0.547 55.837 56.400 -0.027 0.000 0.929 102 E CB 0.609 30.267 29.700 -0.070 0.000 1.203 102 E HN 0.459 nan 8.360 nan 0.000 0.459 103 D N 1.025 121.412 120.400 -0.023 0.000 2.570 103 D HA -0.050 4.585 4.640 -0.009 0.000 0.243 103 D C -1.629 174.653 176.300 -0.030 0.000 1.171 103 D CA -0.670 53.319 54.000 -0.018 0.000 0.879 103 D CB 0.865 41.645 40.800 -0.035 0.000 1.143 103 D HN 0.252 nan 8.370 nan 0.000 0.511 104 P HA 0.089 nan 4.420 nan 0.000 0.262 104 P C 0.091 177.307 177.300 -0.141 0.000 1.304 104 P CA -0.021 63.049 63.100 -0.049 0.000 0.859 104 P CB 0.484 32.206 31.700 0.036 0.000 1.310 105 R N 0.455 120.877 120.500 -0.129 0.000 2.560 105 R HA 0.276 4.611 4.340 -0.009 0.000 0.270 105 R C 0.209 176.447 176.300 -0.103 0.000 1.074 105 R CA -0.565 55.449 56.100 -0.145 0.000 1.140 105 R CB 0.403 30.637 30.300 -0.111 0.000 1.073 105 R HN 0.038 nan 8.270 nan 0.000 0.527 106 D N 0.105 120.446 120.400 -0.097 0.000 2.329 106 D HA 0.369 5.003 4.640 -0.009 0.000 0.246 106 D C -0.601 175.681 176.300 -0.031 0.000 1.111 106 D CA 0.136 54.098 54.000 -0.062 0.000 0.941 106 D CB 1.556 42.323 40.800 -0.055 0.000 1.169 106 D HN 0.527 nan 8.370 nan 0.000 0.441 107 A N 1.051 123.864 122.820 -0.013 0.000 2.401 107 A HA 0.518 4.833 4.320 -0.009 0.000 0.310 107 A C -1.336 176.291 177.584 0.071 0.000 1.075 107 A CA -0.701 51.349 52.037 0.021 0.000 0.746 107 A CB 1.043 20.032 19.000 -0.018 0.000 1.277 107 A HN 0.405 nan 8.150 nan 0.000 0.425 108 F N 2.933 122.860 119.950 -0.037 0.000 2.405 108 F HA 0.596 5.118 4.527 -0.009 0.000 0.355 108 F C -0.716 175.074 175.800 -0.017 0.000 1.121 108 F CA -0.504 57.481 58.000 -0.025 0.000 1.112 108 F CB 1.243 40.234 39.000 -0.014 0.000 1.126 108 F HN 0.282 nan 8.300 nan 0.000 0.481 109 V N 5.570 125.147 119.914 -0.563 0.000 2.444 109 V HA 0.651 4.766 4.120 -0.009 0.000 0.294 109 V C -0.530 175.211 176.094 -0.588 0.000 1.022 109 V CA -0.458 61.587 62.300 -0.425 0.000 0.850 109 V CB 1.282 32.961 31.823 -0.239 0.000 0.992 109 V HN 0.836 nan 8.190 nan 0.000 0.426 110 S N 3.202 118.651 115.700 -0.418 0.000 2.547 110 S HA 0.462 4.927 4.470 -0.009 0.000 0.270 110 S C 0.058 174.600 174.600 -0.096 0.000 1.150 110 S CA -0.627 57.415 58.200 -0.263 0.000 0.850 110 S CB 1.987 65.016 63.200 -0.285 0.000 1.118 110 S HN 0.667 nan 8.310 nan 0.000 0.461 111 N N 1.909 120.579 118.700 -0.051 0.000 2.436 111 N HA 0.079 4.814 4.740 -0.009 0.000 0.178 111 N C 0.805 176.266 175.510 -0.081 0.000 1.026 111 N CA 0.604 53.623 53.050 -0.052 0.000 0.880 111 N CB -0.217 38.243 38.487 -0.044 0.000 1.061 111 N HN 0.580 nan 8.380 nan 0.000 0.434 112 N N -0.113 118.505 118.700 -0.136 0.000 2.415 112 N HA -0.012 4.723 4.740 -0.009 0.000 0.176 112 N C -0.296 174.871 175.510 -0.572 0.000 1.042 112 N CA 0.521 53.331 53.050 -0.399 0.000 0.902 112 N CB 0.276 38.380 38.487 -0.639 0.000 0.986 112 N HN 0.266 nan 8.380 nan 0.000 0.447 113 Y N -0.078 120.282 120.300 0.099 0.000 2.499 113 Y HA 0.295 4.840 4.550 -0.009 0.000 0.347 113 Y C 0.506 176.554 175.900 0.247 0.000 0.987 113 Y CA -1.044 57.153 58.100 0.162 0.000 1.044 113 Y CB 1.556 40.144 38.460 0.213 0.000 1.245 113 Y HN -0.260 nan 8.280 nan 0.000 0.461 114 D N 0.201 120.794 120.400 0.323 0.000 2.305 114 D HA 0.049 4.684 4.640 -0.009 0.000 0.206 114 D C 0.043 176.470 176.300 0.212 0.000 0.974 114 D CA 0.869 55.016 54.000 0.246 0.000 0.871 114 D CB 0.436 41.309 40.800 0.121 0.000 0.947 114 D HN 0.451 nan 8.370 nan 0.000 0.516 115 S N -1.905 113.824 115.700 0.048 0.000 2.656 115 S HA 0.303 4.768 4.470 -0.009 0.000 0.273 115 S C 0.399 174.526 174.600 -0.789 0.000 1.168 115 S CA -0.821 57.103 58.200 -0.461 0.000 0.817 115 S CB 0.593 63.650 63.200 -0.237 0.000 1.146 115 S HN -0.055 nan 8.310 nan 0.000 0.475 116 L N 0.820 121.457 121.223 -0.977 0.000 2.156 116 L HA -0.033 4.302 4.340 -0.009 0.000 0.208 116 L C 1.696 178.386 176.870 -0.300 0.000 1.095 116 L CA 1.306 55.764 54.840 -0.636 0.000 0.770 116 L CB -0.534 41.248 42.059 -0.463 0.000 0.914 116 L HN 0.723 nan 8.230 nan 0.000 0.439 117 D N 0.413 120.669 120.400 -0.240 0.000 2.144 117 D HA -0.171 4.464 4.640 -0.009 0.000 0.199 117 D C 2.106 178.340 176.300 -0.110 0.000 0.984 117 D CA 1.486 55.402 54.000 -0.140 0.000 0.834 117 D CB 0.046 40.784 40.800 -0.104 0.000 0.955 117 D HN 0.321 nan 8.370 nan 0.000 0.465 118 A N 0.542 123.305 122.820 -0.096 0.000 2.168 118 A HA 0.008 4.322 4.320 -0.009 0.000 0.215 118 A C 1.253 178.745 177.584 -0.153 0.000 1.152 118 A CA 0.083 52.104 52.037 -0.026 0.000 0.716 118 A CB -0.419 18.648 19.000 0.112 0.000 0.794 118 A HN 0.171 nan 8.150 nan 0.000 0.465 119 L N 2.389 123.453 121.223 -0.264 0.000 2.418 119 L HA 0.186 4.521 4.340 -0.009 0.000 0.274 119 L C -1.869 174.839 176.870 -0.269 0.000 1.135 119 L CA -1.655 52.916 54.840 -0.448 0.000 0.870 119 L CB 0.627 42.518 42.059 -0.279 0.000 1.154 119 L HN 0.192 nan 8.230 nan 0.000 0.462 120 P HA 0.115 nan 4.420 nan 0.000 0.274 120 P C -0.564 176.682 177.300 -0.091 0.000 1.246 120 P CA -0.563 62.468 63.100 -0.115 0.000 0.795 120 P CB 0.834 32.499 31.700 -0.058 0.000 1.006 121 A N 0.699 123.488 122.820 -0.052 0.000 2.520 121 A HA 0.398 4.713 4.320 -0.009 0.000 0.235 121 A C 1.482 179.048 177.584 -0.030 0.000 1.065 121 A CA 0.872 52.886 52.037 -0.038 0.000 0.764 121 A CB -1.450 17.535 19.000 -0.024 0.000 1.002 121 A HN 0.911 nan 8.150 nan 0.000 0.502 122 G N 1.082 109.868 108.800 -0.023 0.000 2.217 122 G HA2 -0.223 3.732 3.960 -0.009 0.000 0.246 122 G HA3 -0.223 3.732 3.960 -0.009 0.000 0.246 122 G C 0.627 175.520 174.900 -0.012 0.000 0.990 122 G CA 0.429 45.521 45.100 -0.014 0.000 0.627 122 G HN 1.247 nan 8.290 nan 0.000 0.522 123 S N 1.090 116.773 115.700 -0.028 0.000 2.573 123 S HA 0.471 4.936 4.470 -0.009 0.000 0.277 123 S C 0.668 175.276 174.600 0.014 0.000 1.346 123 S CA 0.092 58.280 58.200 -0.021 0.000 1.034 123 S CB 0.642 63.790 63.200 -0.086 0.000 0.879 123 S HN 0.357 nan 8.310 nan 0.000 0.528 124 I N 3.116 123.713 120.570 0.045 0.000 2.321 124 I HA 0.347 4.512 4.170 -0.009 0.000 0.291 124 I C -0.233 175.976 176.117 0.154 0.000 0.998 124 I CA -0.435 60.914 61.300 0.082 0.000 1.227 124 I CB 0.676 38.702 38.000 0.044 0.000 1.368 124 I HN 0.214 nan 8.210 nan 0.000 0.466 125 V N 5.112 125.117 119.914 0.151 0.000 2.495 125 V HA 0.697 4.812 4.120 -0.009 0.000 0.298 125 V C 0.561 176.732 176.094 0.128 0.000 1.031 125 V CA -0.598 61.778 62.300 0.128 0.000 0.871 125 V CB 1.909 33.785 31.823 0.087 0.000 0.988 125 V HN 0.920 nan 8.190 nan 0.000 0.432 126 G N 1.645 110.429 108.800 -0.025 0.000 2.372 126 G HA2 0.640 4.594 3.960 -0.009 0.000 0.323 126 G HA3 0.640 4.594 3.960 -0.009 0.000 0.323 126 G C -0.539 174.216 174.900 -0.241 0.000 1.152 126 G CA -0.389 44.541 45.100 -0.283 0.000 0.906 126 G HN 0.826 nan 8.290 nan 0.000 0.460 127 T N -0.195 114.275 114.554 -0.139 0.000 3.168 127 T HA 0.325 4.670 4.350 -0.009 0.000 0.373 127 T C 0.437 175.107 174.700 -0.051 0.000 1.681 127 T CA -0.359 61.681 62.100 -0.100 0.000 1.135 127 T CB 0.993 69.821 68.868 -0.065 0.000 1.477 127 T HN 0.285 nan 8.240 nan 0.000 0.480 128 S N 1.851 117.523 115.700 -0.046 0.000 2.540 128 S HA 0.245 4.710 4.470 -0.009 0.000 0.218 128 S C 0.754 175.344 174.600 -0.016 0.000 0.977 128 S CA -0.109 58.079 58.200 -0.020 0.000 0.918 128 S CB 0.359 63.549 63.200 -0.018 0.000 0.806 128 S HN 0.724 nan 8.310 nan 0.000 0.496 129 S N 1.812 117.498 115.700 -0.023 0.000 2.481 129 S HA 0.311 4.776 4.470 -0.009 0.000 0.276 129 S C 1.093 175.686 174.600 -0.012 0.000 1.247 129 S CA -0.499 57.690 58.200 -0.018 0.000 1.053 129 S CB 0.047 63.231 63.200 -0.026 0.000 0.925 129 S HN 0.369 nan 8.310 nan 0.000 0.491 130 L N 4.933 126.152 121.223 -0.005 0.000 2.141 130 L HA -0.030 4.304 4.340 -0.009 0.000 0.209 130 L C 2.779 179.643 176.870 -0.010 0.000 1.094 130 L CA 0.981 55.818 54.840 -0.004 0.000 0.763 130 L CB -0.407 41.653 42.059 0.002 0.000 0.908 130 L HN 0.710 nan 8.230 nan 0.000 0.437 131 R N 0.811 121.304 120.500 -0.012 0.000 2.073 131 R HA -0.160 4.175 4.340 -0.009 0.000 0.234 131 R C 2.419 178.706 176.300 -0.022 0.000 1.134 131 R CA 1.468 57.557 56.100 -0.017 0.000 0.952 131 R CB -0.069 30.220 30.300 -0.018 0.000 0.850 131 R HN 0.264 nan 8.270 nan 0.000 0.433 132 R N 0.101 120.587 120.500 -0.022 0.000 2.092 132 R HA -0.133 4.202 4.340 -0.009 0.000 0.231 132 R C 2.512 178.804 176.300 -0.014 0.000 1.119 132 R CA 1.663 57.750 56.100 -0.022 0.000 0.970 132 R CB -0.278 30.008 30.300 -0.024 0.000 0.864 132 R HN 0.437 nan 8.270 nan 0.000 0.440 133 Q N 0.805 120.598 119.800 -0.012 0.000 2.020 133 Q HA -0.209 4.126 4.340 -0.009 0.000 0.202 133 Q C 2.479 178.474 176.000 -0.008 0.000 0.982 133 Q CA 2.111 57.910 55.803 -0.006 0.000 0.838 133 Q CB -0.168 28.568 28.738 -0.003 0.000 0.899 133 Q HN 0.581 nan 8.270 nan 0.000 0.423 134 C N 0.104 119.397 119.300 -0.012 0.000 2.413 134 C HA -0.102 4.353 4.460 -0.009 0.000 0.277 134 C C 2.417 177.398 174.990 -0.016 0.000 1.265 134 C CA 1.028 60.038 59.018 -0.015 0.000 1.752 134 C CB -1.165 26.564 27.740 -0.018 0.000 1.998 134 C HN 0.540 nan 8.230 nan 0.000 0.489 135 Q N 0.413 120.202 119.800 -0.018 0.000 2.172 135 Q HA 0.048 4.383 4.340 -0.009 0.000 0.200 135 Q C 2.391 178.379 176.000 -0.019 0.000 0.964 135 Q CA 1.205 56.995 55.803 -0.021 0.000 0.855 135 Q CB -0.205 28.517 28.738 -0.026 0.000 0.918 135 Q HN 0.730 nan 8.270 nan 0.000 0.444 136 L N 0.110 121.325 121.223 -0.014 0.000 2.072 136 L HA -0.106 4.228 4.340 -0.009 0.000 0.205 136 L C 2.353 179.216 176.870 -0.012 0.000 1.079 136 L CA 0.824 55.658 54.840 -0.011 0.000 0.752 136 L CB -0.299 41.761 42.059 0.001 0.000 0.906 136 L HN 0.200 nan 8.230 nan 0.000 0.436 137 A N -0.705 122.109 122.820 -0.010 0.000 1.969 137 A HA -0.236 4.078 4.320 -0.009 0.000 0.218 137 A C 2.196 179.772 177.584 -0.013 0.000 1.169 137 A CA 1.545 53.576 52.037 -0.010 0.000 0.635 137 A CB -0.425 18.571 19.000 -0.008 0.000 0.810 137 A HN 0.492 nan 8.150 nan 0.000 0.445 138 E N -0.058 120.133 120.200 -0.015 0.000 2.110 138 E HA -0.208 4.137 4.350 -0.009 0.000 0.193 138 E C 2.149 178.738 176.600 -0.017 0.000 0.988 138 E CA 1.186 57.577 56.400 -0.015 0.000 0.804 138 E CB -0.059 29.632 29.700 -0.016 0.000 0.745 138 E HN 0.640 nan 8.360 nan 0.000 0.458 139 R N -0.767 119.720 120.500 -0.021 0.000 2.090 139 R HA 0.150 4.485 4.340 -0.009 0.000 0.219 139 R C 0.537 176.821 176.300 -0.027 0.000 1.100 139 R CA 0.326 56.411 56.100 -0.025 0.000 0.991 139 R CB 0.361 30.642 30.300 -0.032 0.000 0.893 139 R HN -0.123 nan 8.270 nan 0.000 0.443 140 R N 0.919 121.404 120.500 -0.026 0.000 2.443 140 R HA 0.218 4.553 4.340 -0.009 0.000 0.287 140 R C -2.346 173.943 176.300 -0.020 0.000 1.425 140 R CA -1.798 54.286 56.100 -0.027 0.000 1.300 140 R CB 1.332 31.611 30.300 -0.035 0.000 1.129 140 R HN 0.033 nan 8.270 nan 0.000 0.577 141 P HA -0.088 nan 4.420 nan 0.000 0.230 141 P C 0.652 177.945 177.300 -0.012 0.000 1.158 141 P CA 0.809 63.902 63.100 -0.013 0.000 0.769 141 P CB 0.330 32.023 31.700 -0.012 0.000 0.807 142 D N -0.997 119.394 120.400 -0.016 0.000 2.347 142 D HA -0.045 4.590 4.640 -0.009 0.000 0.213 142 D C 0.591 176.881 176.300 -0.016 0.000 0.985 142 D CA 0.301 54.291 54.000 -0.017 0.000 0.879 142 D CB -0.409 40.378 40.800 -0.022 0.000 0.919 142 D HN 0.193 nan 8.370 nan 0.000 0.526 143 L N 0.739 121.954 121.223 -0.014 0.000 2.375 143 L HA 0.354 4.689 4.340 -0.009 0.000 0.271 143 L C 0.454 177.327 176.870 0.005 0.000 1.107 143 L CA -0.755 54.081 54.840 -0.008 0.000 0.806 143 L CB 1.620 43.677 42.059 -0.004 0.000 1.146 143 L HN -0.206 nan 8.230 nan 0.000 0.447 144 I N 3.421 123.999 120.570 0.014 0.000 2.321 144 I HA 0.310 4.474 4.170 -0.009 0.000 0.291 144 I C -0.326 175.818 176.117 0.044 0.000 0.998 144 I CA -0.273 61.040 61.300 0.023 0.000 1.227 144 I CB 1.332 39.343 38.000 0.018 0.000 1.368 144 I HN 0.391 nan 8.210 nan 0.000 0.466 145 I N 6.623 127.218 120.570 0.042 0.000 2.321 145 I HA 0.391 4.556 4.170 -0.009 0.000 0.291 145 I C 0.057 176.216 176.117 0.070 0.000 0.998 145 I CA -0.373 60.960 61.300 0.055 0.000 1.227 145 I CB 1.210 39.229 38.000 0.032 0.000 1.368 145 I HN 0.513 nan 8.210 nan 0.000 0.466 146 R N 3.550 124.124 120.500 0.123 0.000 2.711 146 R HA 0.530 4.865 4.340 -0.009 0.000 0.284 146 R C -0.579 175.815 176.300 0.156 0.000 0.968 146 R CA -0.402 55.793 56.100 0.158 0.000 0.924 146 R CB 1.767 32.211 30.300 0.240 0.000 1.162 146 R HN 0.595 nan 8.270 nan 0.000 0.465 147 S N 2.046 117.816 115.700 0.117 0.000 2.568 147 S HA 0.274 4.738 4.470 -0.009 0.000 0.282 147 S C -0.939 173.713 174.600 0.087 0.000 1.338 147 S CA -0.024 58.219 58.200 0.071 0.000 1.045 147 S CB 0.503 63.737 63.200 0.056 0.000 0.873 147 S HN 0.382 nan 8.310 nan 0.000 0.516 148 L N 3.154 124.368 121.223 -0.016 0.000 2.505 148 L HA 0.604 4.938 4.340 -0.009 0.000 0.266 148 L C -0.823 176.013 176.870 -0.057 0.000 0.954 148 L CA -0.118 54.672 54.840 -0.083 0.000 0.852 148 L CB 1.587 43.438 42.059 -0.347 0.000 1.282 148 L HN 0.707 nan 8.230 nan 0.000 0.403 149 R N 2.642 123.129 120.500 -0.023 0.000 2.855 149 R HA 0.970 5.305 4.340 -0.009 0.000 0.266 149 R C -0.604 175.688 176.300 -0.014 0.000 1.034 149 R CA -0.705 55.384 56.100 -0.017 0.000 0.944 149 R CB 2.086 32.387 30.300 0.001 0.000 1.219 149 R HN 1.043 nan 8.270 nan 0.000 0.474 150 G N 0.765 109.557 108.800 -0.012 0.000 2.462 150 G HA2 -0.165 3.790 3.960 -0.009 0.000 0.685 150 G HA3 -0.165 3.790 3.960 -0.009 0.000 0.685 150 G C -1.409 173.482 174.900 -0.014 0.000 1.295 150 G CA -1.073 44.022 45.100 -0.007 0.000 0.941 150 G HN 0.457 nan 8.290 nan 0.000 0.554 151 N N -0.657 118.038 118.700 -0.008 0.000 2.444 151 N HA 0.303 5.038 4.740 -0.009 0.000 0.255 151 N C 1.939 177.435 175.510 -0.023 0.000 1.255 151 N CA 0.055 53.099 53.050 -0.010 0.000 0.933 151 N CB 1.370 39.857 38.487 0.001 0.000 1.143 151 N HN 0.543 nan 8.380 nan 0.000 0.453 152 V N 1.254 121.149 119.914 -0.031 0.000 2.317 152 V HA -0.271 3.844 4.120 -0.009 0.000 0.251 152 V C 2.220 178.290 176.094 -0.041 0.000 1.065 152 V CA 2.448 64.720 62.300 -0.047 0.000 1.049 152 V CB -1.136 30.653 31.823 -0.057 0.000 0.651 152 V HN 0.898 nan 8.190 nan 0.000 0.450 153 G N -0.110 108.674 108.800 -0.027 0.000 2.440 153 G HA2 -0.295 3.660 3.960 -0.009 0.000 0.218 153 G HA3 -0.295 3.660 3.960 -0.009 0.000 0.218 153 G C 1.742 176.633 174.900 -0.015 0.000 1.154 153 G CA 1.702 46.790 45.100 -0.020 0.000 0.767 153 G HN 0.605 nan 8.290 nan 0.000 0.552 154 T N -1.407 113.141 114.554 -0.011 0.000 2.985 154 T HA 0.080 4.425 4.350 -0.009 0.000 0.266 154 T C 2.288 176.984 174.700 -0.006 0.000 1.076 154 T CA 0.712 62.811 62.100 -0.002 0.000 1.135 154 T CB -0.136 68.735 68.868 0.005 0.000 0.890 154 T HN 0.279 nan 8.240 nan 0.000 0.480 155 R N 0.730 121.212 120.500 -0.029 0.000 2.073 155 R HA 0.133 4.467 4.340 -0.009 0.000 0.234 155 R C 2.527 178.795 176.300 -0.053 0.000 1.134 155 R CA 1.427 57.491 56.100 -0.060 0.000 0.952 155 R CB -0.680 29.563 30.300 -0.094 0.000 0.850 155 R HN 0.367 nan 8.270 nan 0.000 0.433 156 L N 0.280 121.475 121.223 -0.048 0.000 2.131 156 L HA -0.170 4.165 4.340 -0.009 0.000 0.210 156 L C 2.377 179.240 176.870 -0.013 0.000 1.092 156 L CA 0.961 55.777 54.840 -0.041 0.000 0.759 156 L CB -0.296 41.736 42.059 -0.045 0.000 0.903 156 L HN 0.174 nan 8.230 nan 0.000 0.435 157 S N -0.076 115.623 115.700 -0.001 0.000 2.356 157 S HA -0.178 4.287 4.470 -0.009 0.000 0.223 157 S C 1.933 176.556 174.600 0.038 0.000 1.032 157 S CA 1.293 59.501 58.200 0.013 0.000 1.005 157 S CB -0.074 63.134 63.200 0.013 0.000 0.867 157 S HN 0.358 nan 8.310 nan 0.000 0.449 158 K N 1.016 121.457 120.400 0.069 0.000 2.147 158 K HA 0.025 4.340 4.320 -0.009 0.000 0.205 158 K C 2.050 178.763 176.600 0.189 0.000 1.049 158 K CA 0.674 57.046 56.287 0.142 0.000 0.936 158 K CB -0.214 32.435 32.500 0.248 0.000 0.722 158 K HN 0.246 nan 8.250 nan 0.000 0.446 159 L N 1.327 122.634 121.223 0.140 0.000 2.005 159 L HA -0.199 4.136 4.340 -0.009 0.000 0.207 159 L C 1.161 178.069 176.870 0.063 0.000 1.072 159 L CA 1.969 56.882 54.840 0.122 0.000 0.744 159 L CB -0.445 41.628 42.059 0.022 0.000 0.895 159 L HN 0.207 nan 8.230 nan 0.000 0.433 160 D N 0.419 120.836 120.400 0.029 0.000 2.182 160 D HA -0.169 4.466 4.640 -0.009 0.000 0.201 160 D C 1.482 177.790 176.300 0.013 0.000 0.986 160 D CA 0.911 54.918 54.000 0.011 0.000 0.847 160 D CB -0.249 40.551 40.800 0.001 0.000 0.942 160 D HN 0.365 nan 8.370 nan 0.000 0.467 161 N N -0.102 118.612 118.700 0.023 0.000 2.434 161 N HA 0.097 4.832 4.740 -0.009 0.000 0.196 161 N C 1.113 176.625 175.510 0.003 0.000 1.183 161 N CA 0.753 53.810 53.050 0.012 0.000 0.849 161 N CB 0.502 38.997 38.487 0.013 0.000 0.992 161 N HN 0.202 nan 8.380 nan 0.000 0.460 162 G N 0.796 109.603 108.800 0.012 0.000 2.160 162 G HA2 -0.335 3.619 3.960 -0.009 0.000 0.251 162 G HA3 -0.335 3.619 3.960 -0.009 0.000 0.251 162 G C 0.748 175.625 174.900 -0.037 0.000 1.008 162 G CA 0.526 45.627 45.100 0.001 0.000 0.724 162 G HN 0.451 nan 8.290 nan 0.000 0.514 163 E N -1.548 118.617 120.200 -0.058 0.000 2.299 163 E HA 0.208 4.553 4.350 -0.009 0.000 0.193 163 E C 0.120 176.421 176.600 -0.498 0.000 0.998 163 E CA 0.456 56.708 56.400 -0.248 0.000 0.851 163 E CB 0.141 29.697 29.700 -0.241 0.000 0.795 163 E HN 0.651 nan 8.360 nan 0.000 0.492 164 Y N -1.007 119.293 120.300 0.001 0.000 2.524 164 Y HA 0.179 4.724 4.550 -0.008 0.000 0.347 164 Y C 0.419 176.329 175.900 0.018 0.000 1.005 164 Y CA -1.085 57.017 58.100 0.002 0.000 1.025 164 Y CB 1.654 40.105 38.460 -0.015 0.000 1.275 164 Y HN -0.195 nan 8.280 nan 0.000 0.460 165 D N 1.100 121.611 120.400 0.184 0.000 2.213 165 D HA 0.253 4.888 4.640 -0.009 0.000 0.205 165 D C 0.148 176.541 176.300 0.155 0.000 0.961 165 D CA 1.026 55.138 54.000 0.186 0.000 0.853 165 D CB 0.533 41.441 40.800 0.180 0.000 0.967 165 D HN 0.508 nan 8.370 nan 0.000 0.496 166 A N 0.186 123.061 122.820 0.093 0.000 2.612 166 A HA 0.627 4.942 4.320 -0.009 0.000 0.293 166 A C -1.196 176.324 177.584 -0.107 0.000 1.075 166 A CA -0.801 51.179 52.037 -0.096 0.000 0.680 166 A CB 1.144 20.054 19.000 -0.150 0.000 1.279 166 A HN 0.098 nan 8.150 nan 0.000 0.411 167 I N -1.438 118.991 120.570 -0.234 0.000 3.074 167 I HA 0.795 4.960 4.170 -0.009 0.000 0.310 167 I C -1.396 174.612 176.117 -0.183 0.000 1.153 167 I CA -1.179 59.992 61.300 -0.215 0.000 0.993 167 I CB 2.009 39.847 38.000 -0.271 0.000 1.237 167 I HN 0.386 nan 8.210 nan 0.000 0.443 168 I N 4.357 124.854 120.570 -0.122 0.000 2.406 168 I HA 0.600 4.765 4.170 -0.009 0.000 0.290 168 I C -0.425 175.641 176.117 -0.085 0.000 0.999 168 I CA -0.490 60.771 61.300 -0.066 0.000 1.124 168 I CB 1.466 39.456 38.000 -0.016 0.000 1.289 168 I HN 0.583 nan 8.210 nan 0.000 0.441 169 L N 3.533 124.711 121.223 -0.076 0.000 2.409 169 L HA 0.697 5.032 4.340 -0.009 0.000 0.255 169 L C 0.080 176.909 176.870 -0.068 0.000 1.027 169 L CA -1.014 53.778 54.840 -0.080 0.000 0.834 169 L CB 2.282 44.284 42.059 -0.094 0.000 1.426 169 L HN 0.636 nan 8.230 nan 0.000 0.411 170 A N 0.641 123.418 122.820 -0.072 0.000 2.440 170 A HA 0.362 4.676 4.320 -0.009 0.000 0.251 170 A C 0.993 178.528 177.584 -0.082 0.000 1.089 170 A CA -0.291 51.702 52.037 -0.074 0.000 0.779 170 A CB 0.790 19.747 19.000 -0.072 0.000 1.022 170 A HN 0.538 nan 8.150 nan 0.000 0.492 171 V N 2.798 122.665 119.914 -0.077 0.000 2.332 171 V HA -0.312 3.803 4.120 -0.009 0.000 0.248 171 V C 2.926 178.956 176.094 -0.108 0.000 1.055 171 V CA 2.688 64.940 62.300 -0.080 0.000 1.038 171 V CB -1.283 30.501 31.823 -0.065 0.000 0.651 171 V HN 1.018 nan 8.190 nan 0.000 0.450 172 A N 0.465 123.217 122.820 -0.113 0.000 1.908 172 A HA -0.134 4.180 4.320 -0.009 0.000 0.218 172 A C 2.438 179.895 177.584 -0.212 0.000 1.181 172 A CA 2.064 54.008 52.037 -0.154 0.000 0.627 172 A CB -1.275 17.650 19.000 -0.126 0.000 0.818 172 A HN 0.536 nan 8.150 nan 0.000 0.445 173 G N -0.148 108.550 108.800 -0.170 0.000 2.446 173 G HA2 -0.191 3.763 3.960 -0.009 0.000 0.217 173 G HA3 -0.191 3.763 3.960 -0.009 0.000 0.217 173 G C 1.561 176.333 174.900 -0.213 0.000 1.168 173 G CA 1.127 46.116 45.100 -0.185 0.000 0.771 173 G HN 0.448 nan 8.290 nan 0.000 0.551 174 L N -0.168 120.954 121.223 -0.168 0.000 2.056 174 L HA -0.014 4.321 4.340 -0.009 0.000 0.207 174 L C 2.967 179.730 176.870 -0.179 0.000 1.078 174 L CA 1.193 55.942 54.840 -0.152 0.000 0.749 174 L CB -0.302 41.690 42.059 -0.111 0.000 0.901 174 L HN 0.161 nan 8.230 nan 0.000 0.433 175 K N -0.015 120.268 120.400 -0.195 0.000 2.026 175 K HA -0.149 4.166 4.320 -0.009 0.000 0.208 175 K C 2.283 178.695 176.600 -0.314 0.000 1.048 175 K CA 1.272 57.438 56.287 -0.201 0.000 0.929 175 K CB -0.134 32.262 32.500 -0.172 0.000 0.713 175 K HN 0.180 nan 8.250 nan 0.000 0.439 176 R N 0.766 120.959 120.500 -0.512 0.000 2.103 176 R HA -0.088 4.247 4.340 -0.009 0.000 0.242 176 R C 1.960 177.767 176.300 -0.821 0.000 1.142 176 R CA 1.197 56.693 56.100 -1.006 0.000 0.960 176 R CB -0.275 29.186 30.300 -1.398 0.000 0.858 176 R HN 0.159 nan 8.270 nan 0.000 0.439 177 L N -0.040 120.901 121.223 -0.470 0.000 2.627 177 L HA 0.135 4.470 4.340 -0.009 0.000 0.233 177 L C 0.937 177.718 176.870 -0.148 0.000 1.144 177 L CA 0.310 54.996 54.840 -0.256 0.000 0.892 177 L CB -0.007 41.952 42.059 -0.165 0.000 1.039 177 L HN 0.512 nan 8.230 nan 0.000 0.442 178 G N 0.653 109.359 108.800 -0.156 0.000 2.179 178 G HA2 -0.299 3.655 3.960 -0.009 0.000 0.257 178 G HA3 -0.299 3.655 3.960 -0.009 0.000 0.257 178 G C 0.446 175.303 174.900 -0.071 0.000 1.010 178 G CA 0.175 45.224 45.100 -0.084 0.000 0.736 178 G HN 0.395 nan 8.290 nan 0.000 0.513 179 L N 0.766 121.935 121.223 -0.089 0.000 2.984 179 L HA 0.231 4.566 4.340 -0.009 0.000 0.246 179 L C 2.128 178.956 176.870 -0.070 0.000 1.268 179 L CA 0.167 54.964 54.840 -0.071 0.000 1.054 179 L CB -0.018 41.996 42.059 -0.075 0.000 1.393 179 L HN 0.402 nan 8.230 nan 0.000 0.532 180 E N 0.047 120.207 120.200 -0.068 0.000 2.171 180 E HA -0.246 4.099 4.350 -0.009 0.000 0.197 180 E C 1.836 178.411 176.600 -0.041 0.000 0.997 180 E CA 1.659 58.024 56.400 -0.058 0.000 0.810 180 E CB -0.309 29.360 29.700 -0.051 0.000 0.738 180 E HN 0.577 nan 8.360 nan 0.000 0.467 181 S N 0.709 116.387 115.700 -0.036 0.000 2.500 181 S HA -0.038 4.427 4.470 -0.009 0.000 0.239 181 S C 1.808 176.390 174.600 -0.030 0.000 0.989 181 S CA 0.380 58.565 58.200 -0.027 0.000 0.951 181 S CB -0.112 63.074 63.200 -0.023 0.000 0.759 181 S HN 0.088 nan 8.310 nan 0.000 0.523 182 R N 0.869 121.343 120.500 -0.042 0.000 2.240 182 R HA 0.316 4.651 4.340 -0.009 0.000 0.203 182 R C 0.458 176.728 176.300 -0.051 0.000 1.011 182 R CA 0.116 56.185 56.100 -0.052 0.000 1.007 182 R CB -0.572 29.689 30.300 -0.066 0.000 0.911 182 R HN 0.513 nan 8.270 nan 0.000 0.468 183 I N 2.111 122.659 120.570 -0.035 0.000 2.471 183 I HA -0.008 4.157 4.170 -0.009 0.000 0.294 183 I C 1.608 177.739 176.117 0.023 0.000 1.123 183 I CA -0.034 61.258 61.300 -0.014 0.000 1.336 183 I CB 0.560 38.551 38.000 -0.015 0.000 1.430 183 I HN -0.190 nan 8.210 nan 0.000 0.533 184 R N 4.769 125.302 120.500 0.055 0.000 2.090 184 R HA 0.196 4.531 4.340 -0.009 0.000 0.228 184 R C 0.168 176.564 176.300 0.160 0.000 1.110 184 R CA 0.895 57.073 56.100 0.130 0.000 0.973 184 R CB 0.198 30.638 30.300 0.233 0.000 0.869 184 R HN 0.768 nan 8.270 nan 0.000 0.440 185 A N -1.313 121.620 122.820 0.189 0.000 2.513 185 A HA 0.719 5.033 4.320 -0.009 0.000 0.296 185 A C -1.461 176.180 177.584 0.095 0.000 1.052 185 A CA -0.406 51.704 52.037 0.122 0.000 0.714 185 A CB 1.285 20.342 19.000 0.095 0.000 1.279 185 A HN 0.207 nan 8.150 nan 0.000 0.397 186 A N 2.497 125.341 122.820 0.040 0.000 2.320 186 A HA 0.642 4.956 4.320 -0.009 0.000 0.287 186 A C -0.141 177.444 177.584 0.001 0.000 1.181 186 A CA -0.257 51.788 52.037 0.014 0.000 0.831 186 A CB -0.160 18.837 19.000 -0.005 0.000 1.102 186 A HN 0.885 nan 8.150 nan 0.000 0.513 187 L N 4.130 125.348 121.223 -0.008 0.000 2.331 187 L HA 0.304 4.639 4.340 -0.009 0.000 0.278 187 L C -2.114 174.725 176.870 -0.052 0.000 1.106 187 L CA -1.829 52.994 54.840 -0.029 0.000 0.824 187 L CB 0.907 42.951 42.059 -0.026 0.000 1.142 187 L HN 0.448 nan 8.230 nan 0.000 0.443 188 P HA 0.102 nan 4.420 nan 0.000 0.269 188 P C -2.105 175.146 177.300 -0.082 0.000 1.215 188 P CA -1.102 61.971 63.100 -0.046 0.000 0.780 188 P CB 0.239 31.928 31.700 -0.019 0.000 0.898 189 P HA -0.165 nan 4.420 nan 0.000 0.219 189 P C 0.877 178.118 177.300 -0.099 0.000 1.146 189 P CA 1.394 64.379 63.100 -0.191 0.000 0.808 189 P CB 0.017 31.574 31.700 -0.238 0.000 0.779 190 E N -1.236 118.939 120.200 -0.041 0.000 2.204 190 E HA -0.101 4.244 4.350 -0.009 0.000 0.194 190 E C 1.689 178.273 176.600 -0.027 0.000 0.989 190 E CA 0.846 57.237 56.400 -0.015 0.000 0.824 190 E CB -0.562 29.151 29.700 0.022 0.000 0.756 190 E HN 0.226 nan 8.360 nan 0.000 0.477 191 I N -1.028 119.518 120.570 -0.040 0.000 2.731 191 I HA 0.072 4.237 4.170 -0.009 0.000 0.260 191 I C 0.642 176.728 176.117 -0.050 0.000 1.138 191 I CA 0.520 61.794 61.300 -0.042 0.000 1.461 191 I CB -0.131 37.842 38.000 -0.045 0.000 1.128 191 I HN -0.161 nan 8.210 nan 0.000 0.438 192 S N 1.208 116.866 115.700 -0.069 0.000 2.620 192 S HA 0.387 4.851 4.470 -0.009 0.000 0.244 192 S C -0.872 173.658 174.600 -0.117 0.000 1.192 192 S CA -0.477 57.678 58.200 -0.075 0.000 1.148 192 S CB 0.204 63.366 63.200 -0.063 0.000 1.106 192 S HN 0.059 nan 8.310 nan 0.000 0.474 193 L N 6.658 127.818 121.223 -0.104 0.000 2.477 193 L HA 0.419 4.754 4.340 -0.009 0.000 0.272 193 L C -2.246 174.540 176.870 -0.139 0.000 1.157 193 L CA -1.021 53.740 54.840 -0.132 0.000 0.889 193 L CB 0.241 42.257 42.059 -0.072 0.000 1.158 193 L HN 0.365 nan 8.230 nan 0.000 0.473 194 P HA 0.109 nan 4.420 nan 0.000 0.270 194 P C -1.102 176.159 177.300 -0.065 0.000 1.227 194 P CA -0.192 62.801 63.100 -0.178 0.000 0.788 194 P CB 0.468 31.980 31.700 -0.314 0.000 0.926 195 A N 1.702 124.498 122.820 -0.041 0.000 2.322 195 A HA 0.289 4.604 4.320 -0.009 0.000 0.269 195 A C 0.041 177.638 177.584 0.021 0.000 1.094 195 A CA -0.588 51.444 52.037 -0.009 0.000 0.807 195 A CB 0.122 19.114 19.000 -0.013 0.000 1.047 195 A HN 0.468 nan 8.150 nan 0.000 0.487 196 V N 2.647 122.579 119.914 0.030 0.000 2.584 196 V HA 0.376 4.490 4.120 -0.009 0.000 0.303 196 V C 1.391 177.515 176.094 0.049 0.000 1.035 196 V CA 1.819 64.147 62.300 0.046 0.000 1.172 196 V CB -0.229 31.614 31.823 0.033 0.000 0.896 196 V HN 2.443 nan 8.190 nan 0.000 0.486 197 G N 3.554 112.397 108.800 0.070 0.000 2.189 197 G HA2 -0.350 3.605 3.960 -0.009 0.000 0.267 197 G HA3 -0.350 3.605 3.960 -0.009 0.000 0.267 197 G C 0.396 175.332 174.900 0.061 0.000 0.975 197 G CA 0.673 45.815 45.100 0.070 0.000 0.644 197 G HN 1.346 nan 8.290 nan 0.000 0.537 198 Q N -0.173 119.655 119.800 0.046 0.000 2.269 198 Q HA 0.379 4.714 4.340 -0.009 0.000 0.300 198 Q C 1.574 177.586 176.000 0.019 0.000 1.070 198 Q CA 1.643 57.455 55.803 0.016 0.000 0.957 198 Q CB -0.209 28.518 28.738 -0.018 0.000 1.131 198 Q HN 1.618 nan 8.270 nan 0.000 0.377 199 G N 2.004 110.806 108.800 0.004 0.000 2.213 199 G HA2 -0.211 3.744 3.960 -0.009 0.000 0.226 199 G HA3 -0.211 3.744 3.960 -0.009 0.000 0.226 199 G C -0.120 174.786 174.900 0.011 0.000 0.992 199 G CA -0.139 44.957 45.100 -0.007 0.000 0.632 199 G HN 0.985 nan 8.290 nan 0.000 0.511 200 A N -0.167 122.679 122.820 0.043 0.000 2.325 200 A HA 0.867 5.181 4.320 -0.009 0.000 0.333 200 A C -0.136 177.504 177.584 0.092 0.000 1.155 200 A CA -0.232 51.847 52.037 0.069 0.000 0.814 200 A CB 2.066 21.118 19.000 0.087 0.000 1.206 200 A HN 1.084 nan 8.150 nan 0.000 0.482 201 V N 1.043 121.033 119.914 0.127 0.000 2.483 201 V HA 0.724 4.838 4.120 -0.009 0.000 0.295 201 V C 0.766 176.962 176.094 0.170 0.000 1.035 201 V CA 0.122 62.520 62.300 0.163 0.000 0.896 201 V CB 1.723 33.678 31.823 0.220 0.000 0.986 201 V HN 1.192 nan 8.190 nan 0.000 0.447 202 G N 3.755 112.660 108.800 0.175 0.000 2.524 202 G HA2 0.782 4.737 3.960 -0.009 0.000 0.310 202 G HA3 0.782 4.737 3.960 -0.009 0.000 0.310 202 G C -1.311 173.692 174.900 0.171 0.000 1.279 202 G CA -0.609 44.592 45.100 0.168 0.000 0.974 202 G HN 0.583 nan 8.290 nan 0.000 0.484 203 I N 0.693 121.340 120.570 0.128 0.000 2.406 203 I HA 0.385 4.550 4.170 -0.009 0.000 0.290 203 I C -0.107 176.060 176.117 0.083 0.000 0.999 203 I CA -0.609 60.742 61.300 0.086 0.000 1.124 203 I CB 2.290 40.316 38.000 0.044 0.000 1.289 203 I HN 0.500 nan 8.210 nan 0.000 0.441 204 E N 6.092 126.350 120.200 0.097 0.000 2.207 204 E HA 0.727 5.072 4.350 -0.009 0.000 0.270 204 E C -1.221 175.397 176.600 0.030 0.000 0.927 204 E CA -0.541 55.909 56.400 0.083 0.000 0.799 204 E CB 2.237 32.081 29.700 0.240 0.000 1.172 204 E HN 0.859 nan 8.360 nan 0.000 0.404 205 C N 1.108 120.405 119.300 -0.006 0.000 3.272 205 C HA 0.580 5.035 4.460 -0.009 0.000 0.363 205 C C -1.020 173.957 174.990 -0.023 0.000 1.514 205 C CA -1.087 57.925 59.018 -0.011 0.000 1.185 205 C CB 0.561 28.288 27.740 -0.022 0.000 1.716 205 C HN 0.845 nan 8.230 nan 0.000 0.440 206 R N 1.237 121.726 120.500 -0.019 0.000 2.267 206 R HA 0.371 4.706 4.340 -0.009 0.000 0.319 206 R C 1.024 177.305 176.300 -0.031 0.000 1.067 206 R CA -0.293 55.795 56.100 -0.020 0.000 0.936 206 R CB 0.595 30.889 30.300 -0.012 0.000 1.006 206 R HN 0.668 nan 8.270 nan 0.000 0.452 207 L N 2.161 123.360 121.223 -0.041 0.000 2.189 207 L HA -0.241 4.094 4.340 -0.009 0.000 0.214 207 L C 1.686 178.538 176.870 -0.030 0.000 1.097 207 L CA 1.275 56.088 54.840 -0.045 0.000 0.764 207 L CB -0.374 41.654 42.059 -0.052 0.000 0.900 207 L HN 0.725 nan 8.230 nan 0.000 0.436 208 D N -1.755 118.632 120.400 -0.023 0.000 2.340 208 D HA -0.116 4.519 4.640 -0.009 0.000 0.220 208 D C 0.624 176.913 176.300 -0.019 0.000 1.039 208 D CA 0.108 54.097 54.000 -0.018 0.000 0.866 208 D CB -0.300 40.492 40.800 -0.013 0.000 0.913 208 D HN 0.125 nan 8.370 nan 0.000 0.523 209 D N 1.373 121.760 120.400 -0.022 0.000 2.558 209 D HA 0.021 4.656 4.640 -0.009 0.000 0.221 209 D C 1.285 177.568 176.300 -0.027 0.000 1.143 209 D CA -0.047 53.938 54.000 -0.024 0.000 1.010 209 D CB 0.577 41.362 40.800 -0.026 0.000 1.068 209 D HN 0.055 nan 8.370 nan 0.000 0.511 210 S N 3.073 118.759 115.700 -0.024 0.000 2.383 210 S HA -0.218 4.247 4.470 -0.009 0.000 0.229 210 S C 1.921 176.503 174.600 -0.030 0.000 1.030 210 S CA 0.349 58.534 58.200 -0.024 0.000 1.002 210 S CB 0.014 63.203 63.200 -0.019 0.000 0.829 210 S HN 0.351 nan 8.310 nan 0.000 0.467 211 R N 1.590 122.070 120.500 -0.035 0.000 2.073 211 R HA -0.056 4.279 4.340 -0.009 0.000 0.234 211 R C 2.193 178.456 176.300 -0.062 0.000 1.134 211 R CA 2.143 58.215 56.100 -0.046 0.000 0.952 211 R CB -1.550 28.723 30.300 -0.045 0.000 0.850 211 R HN 0.523 nan 8.270 nan 0.000 0.433 212 T N 1.143 115.664 114.554 -0.055 0.000 2.708 212 T HA -0.075 4.270 4.350 -0.009 0.000 0.266 212 T C 1.934 176.601 174.700 -0.054 0.000 1.037 212 T CA 1.365 63.429 62.100 -0.061 0.000 1.146 212 T CB -0.132 68.708 68.868 -0.048 0.000 0.865 212 T HN 0.375 nan 8.240 nan 0.000 0.435 213 R N 0.795 121.272 120.500 -0.039 0.000 2.120 213 R HA -0.070 4.265 4.340 -0.009 0.000 0.234 213 R C 2.511 178.798 176.300 -0.021 0.000 1.123 213 R CA 1.260 57.344 56.100 -0.028 0.000 0.975 213 R CB -0.194 30.092 30.300 -0.024 0.000 0.866 213 R HN 0.528 nan 8.270 nan 0.000 0.446 214 E N 0.952 121.135 120.200 -0.029 0.000 2.072 214 E HA -0.137 4.207 4.350 -0.009 0.000 0.191 214 E C 1.943 178.531 176.600 -0.019 0.000 0.985 214 E CA 0.790 57.179 56.400 -0.018 0.000 0.801 214 E CB 0.069 29.752 29.700 -0.028 0.000 0.750 214 E HN 0.266 nan 8.360 nan 0.000 0.452 215 L N 0.550 121.721 121.223 -0.086 0.000 2.131 215 L HA -0.173 4.162 4.340 -0.009 0.000 0.210 215 L C 2.405 179.270 176.870 -0.009 0.000 1.092 215 L CA 0.689 55.419 54.840 -0.185 0.000 0.759 215 L CB -0.295 41.583 42.059 -0.302 0.000 0.903 215 L HN 0.245 nan 8.230 nan 0.000 0.435 216 L N -0.525 120.695 121.223 -0.005 0.000 2.217 216 L HA -0.097 4.237 4.340 -0.009 0.000 0.211 216 L C 2.909 179.808 176.870 0.048 0.000 1.107 216 L CA 0.637 55.491 54.840 0.023 0.000 0.783 216 L CB -0.725 41.336 42.059 0.004 0.000 0.919 216 L HN 0.217 nan 8.230 nan 0.000 0.442 217 A N 0.832 123.680 122.820 0.047 0.000 1.940 217 A HA -0.337 3.978 4.320 -0.009 0.000 0.221 217 A C 2.465 180.079 177.584 0.051 0.000 1.190 217 A CA 2.222 54.286 52.037 0.045 0.000 0.647 217 A CB -0.768 18.255 19.000 0.038 0.000 0.821 217 A HN 0.432 nan 8.150 nan 0.000 0.457 218 A N -1.763 121.096 122.820 0.064 0.000 2.172 218 A HA 0.164 4.479 4.320 -0.009 0.000 0.216 218 A C 1.822 179.426 177.584 0.034 0.000 1.154 218 A CA 1.431 53.489 52.037 0.035 0.000 0.701 218 A CB -0.341 18.658 19.000 -0.001 0.000 0.789 218 A HN 0.415 nan 8.150 nan 0.000 0.465 219 L N -0.250 121.000 121.223 0.044 0.000 2.477 219 L HA 0.114 4.449 4.340 -0.009 0.000 0.220 219 L C 1.123 178.043 176.870 0.083 0.000 1.106 219 L CA 0.289 55.151 54.840 0.037 0.000 0.851 219 L CB -0.412 41.655 42.059 0.013 0.000 0.994 219 L HN 0.428 nan 8.230 nan 0.000 0.462 220 N N 0.342 119.095 118.700 0.088 0.000 2.483 220 N HA -0.113 4.622 4.740 -0.009 0.000 0.264 220 N C -0.591 175.020 175.510 0.168 0.000 1.197 220 N CA 0.151 53.272 53.050 0.118 0.000 0.927 220 N CB 0.300 38.840 38.487 0.089 0.000 1.065 220 N HN 0.211 nan 8.380 nan 0.000 0.461 221 H N 4.262 123.387 119.070 0.091 0.000 2.691 221 H HA 0.023 4.574 4.556 -0.009 0.000 0.281 221 H C 1.135 176.532 175.328 0.115 0.000 1.121 221 H CA -0.322 55.786 56.048 0.101 0.000 1.254 221 H CB 0.174 29.993 29.762 0.095 0.000 1.390 221 H HN 0.796 nan 8.280 nan 0.000 0.491 222 H N 4.076 123.019 119.070 -0.212 0.000 2.260 222 H HA -0.233 4.316 4.556 -0.011 0.000 0.288 222 H C 1.033 176.274 175.328 -0.146 0.000 1.094 222 H CA 2.606 58.558 56.048 -0.159 0.000 1.197 222 H CB 0.479 30.150 29.762 -0.151 0.000 1.346 222 H HN 0.745 nan 8.280 nan 0.000 0.486 223 E N -0.779 119.195 120.200 -0.376 0.000 2.097 223 E HA -0.150 4.195 4.350 -0.009 0.000 0.196 223 E C 2.257 178.814 176.600 -0.071 0.000 1.000 223 E CA 1.716 57.969 56.400 -0.244 0.000 0.804 223 E CB -0.080 29.558 29.700 -0.104 0.000 0.740 223 E HN 0.526 nan 8.360 nan 0.000 0.454 224 T N 0.683 115.319 114.554 0.136 0.000 2.821 224 T HA -0.108 4.237 4.350 -0.009 0.000 0.267 224 T C 1.966 176.708 174.700 0.070 0.000 1.046 224 T CA 1.087 63.301 62.100 0.189 0.000 1.139 224 T CB -0.166 68.903 68.868 0.334 0.000 0.871 224 T HN 0.254 nan 8.240 nan 0.000 0.454 225 A N 1.172 124.012 122.820 0.033 0.000 1.933 225 A HA 0.019 4.334 4.320 -0.009 0.000 0.218 225 A C 2.284 179.840 177.584 -0.046 0.000 1.175 225 A CA 1.125 53.167 52.037 0.009 0.000 0.628 225 A CB -0.799 18.214 19.000 0.022 0.000 0.814 225 A HN 0.460 nan 8.150 nan 0.000 0.444 226 L N -1.025 120.116 121.223 -0.137 0.000 1.994 226 L HA -0.203 4.132 4.340 -0.009 0.000 0.208 226 L C 2.949 179.777 176.870 -0.071 0.000 1.071 226 L CA 1.469 56.227 54.840 -0.136 0.000 0.745 226 L CB -0.505 41.416 42.059 -0.230 0.000 0.892 226 L HN 0.369 nan 8.230 nan 0.000 0.431 227 R N -0.441 120.022 120.500 -0.062 0.000 2.080 227 R HA -0.150 4.185 4.340 -0.009 0.000 0.236 227 R C 2.153 178.434 176.300 -0.031 0.000 1.137 227 R CA 1.560 57.627 56.100 -0.055 0.000 0.943 227 R CB -0.787 29.483 30.300 -0.050 0.000 0.846 227 R HN 0.225 nan 8.270 nan 0.000 0.431 228 V N 0.842 120.757 119.914 0.001 0.000 2.594 228 V HA -0.200 3.914 4.120 -0.009 0.000 0.253 228 V C 2.190 178.298 176.094 0.022 0.000 1.069 228 V CA 1.960 64.275 62.300 0.025 0.000 1.082 228 V CB -0.581 31.273 31.823 0.052 0.000 0.680 228 V HN 0.420 nan 8.190 nan 0.000 0.469 229 T N 0.464 115.025 114.554 0.011 0.000 2.777 229 T HA -0.129 4.216 4.350 -0.009 0.000 0.266 229 T C 2.105 176.811 174.700 0.010 0.000 1.040 229 T CA 1.577 63.686 62.100 0.015 0.000 1.141 229 T CB -0.352 68.519 68.868 0.005 0.000 0.868 229 T HN 0.578 nan 8.240 nan 0.000 0.444 230 A N 1.599 124.416 122.820 -0.005 0.000 1.902 230 A HA -0.134 4.180 4.320 -0.009 0.000 0.217 230 A C 2.192 179.773 177.584 -0.006 0.000 1.181 230 A CA 1.629 53.661 52.037 -0.009 0.000 0.623 230 A CB -0.514 18.470 19.000 -0.026 0.000 0.818 230 A HN 0.573 nan 8.150 nan 0.000 0.443 231 E N -0.581 119.615 120.200 -0.007 0.000 2.051 231 E HA -0.171 4.174 4.350 -0.009 0.000 0.192 231 E C 2.370 178.981 176.600 0.019 0.000 0.991 231 E CA 1.132 57.535 56.400 0.005 0.000 0.799 231 E CB -0.178 29.532 29.700 0.018 0.000 0.748 231 E HN 0.501 nan 8.360 nan 0.000 0.449 232 R N 0.754 121.271 120.500 0.028 0.000 2.092 232 R HA 0.028 4.363 4.340 -0.009 0.000 0.231 232 R C 1.273 177.594 176.300 0.034 0.000 1.119 232 R CA 0.503 56.625 56.100 0.037 0.000 0.970 232 R CB -0.220 30.114 30.300 0.057 0.000 0.864 232 R HN 0.053 nan 8.270 nan 0.000 0.440 236 T N 1.676 116.243 114.554 0.022 0.000 2.720 236 T HA -0.163 4.182 4.350 -0.009 0.000 0.268 236 T C 1.864 176.578 174.700 0.023 0.000 1.037 236 T CA 1.558 63.668 62.100 0.017 0.000 1.144 236 T CB -0.045 68.840 68.868 0.028 0.000 0.864 236 T HN 0.118 nan 8.240 nan 0.000 0.444 237 R N 1.165 121.682 120.500 0.028 0.000 2.092 237 R HA 0.119 4.454 4.340 -0.009 0.000 0.231 237 R C 1.962 178.287 176.300 0.042 0.000 1.119 237 R CA 1.242 57.360 56.100 0.030 0.000 0.970 237 R CB -0.862 29.454 30.300 0.026 0.000 0.864 237 R HN 0.397 nan 8.270 nan 0.000 0.440 238 L N 0.681 121.933 121.223 0.049 0.000 2.610 238 L HA 0.110 4.445 4.340 -0.009 0.000 0.232 238 L C 0.077 177.028 176.870 0.135 0.000 1.149 238 L CA 0.550 55.435 54.840 0.076 0.000 0.872 238 L CB -0.363 41.732 42.059 0.061 0.000 0.992 238 L HN 0.305 nan 8.230 nan 0.000 0.447 239 E N -0.627 119.623 120.200 0.082 0.000 2.722 239 E HA -0.192 4.153 4.350 -0.009 0.000 0.265 239 E C 0.978 177.607 176.600 0.047 0.000 1.081 239 E CA 0.207 56.633 56.400 0.043 0.000 0.781 239 E CB -1.516 28.214 29.700 0.050 0.000 1.372 239 E HN 0.643 nan 8.360 nan 0.000 0.423 240 G N -0.143 108.710 108.800 0.089 0.000 2.647 240 G HA2 0.508 4.463 3.960 -0.009 0.000 0.271 240 G HA3 0.508 4.463 3.960 -0.009 0.000 0.271 240 G C 0.421 175.324 174.900 0.004 0.000 1.300 240 G CA 0.109 45.271 45.100 0.103 0.000 0.997 240 G HN 0.363 nan 8.290 nan 0.000 0.533 241 G N -3.275 105.531 108.800 0.010 0.000 2.623 241 G HA2 0.365 4.320 3.960 -0.009 0.000 0.290 241 G HA3 0.365 4.320 3.960 -0.009 0.000 0.290 241 G C 0.682 175.573 174.900 -0.015 0.000 1.437 241 G CA 0.426 45.503 45.100 -0.038 0.000 0.798 241 G HN 1.185 nan 8.290 nan 0.000 0.488 242 C N -1.020 118.260 119.300 -0.034 0.000 2.398 242 C HA -0.031 4.424 4.460 -0.009 0.000 0.279 242 C C 1.072 176.058 174.990 -0.007 0.000 1.250 242 C CA 1.706 60.711 59.018 -0.022 0.000 1.786 242 C CB -0.605 27.115 27.740 -0.034 0.000 2.018 242 C HN 0.637 nan 8.230 nan 0.000 0.494 243 Q N 0.404 120.204 119.800 0.000 0.000 2.644 243 Q HA 0.560 4.895 4.340 -0.009 0.000 0.245 243 Q C -0.755 175.273 176.000 0.046 0.000 1.064 243 Q CA -0.096 55.715 55.803 0.014 0.000 0.860 243 Q CB 0.892 29.634 28.738 0.006 0.000 1.145 243 Q HN 0.701 nan 8.270 nan 0.000 0.515 244 V N -0.167 119.778 119.914 0.051 0.000 3.147 244 V HA 0.738 4.852 4.120 -0.009 0.000 0.299 244 V C -2.625 173.486 176.094 0.028 0.000 1.302 244 V CA -1.999 60.344 62.300 0.073 0.000 1.015 244 V CB 2.176 34.091 31.823 0.154 0.000 1.086 244 V HN 0.411 nan 8.190 nan 0.000 0.437 245 P HA 0.384 nan 4.420 nan 0.000 0.235 245 P C -0.572 176.720 177.300 -0.013 0.000 1.765 245 P CA 0.363 63.456 63.100 -0.010 0.000 1.034 245 P CB -0.368 31.319 31.700 -0.023 0.000 1.984 246 I N 0.592 121.160 120.570 -0.003 0.000 2.498 246 I HA 0.500 4.665 4.170 -0.009 0.000 0.290 246 I C 0.569 176.684 176.117 -0.005 0.000 1.032 246 I CA -0.831 60.468 61.300 -0.002 0.000 1.073 246 I CB 2.609 40.618 38.000 0.014 0.000 1.251 246 I HN 0.063 nan 8.210 nan 0.000 0.426 247 G N 2.540 111.335 108.800 -0.009 0.000 2.452 247 G HA2 0.579 4.533 3.960 -0.009 0.000 0.324 247 G HA3 0.579 4.533 3.960 -0.009 0.000 0.324 247 G C -1.163 173.738 174.900 0.002 0.000 1.214 247 G CA -0.439 44.655 45.100 -0.010 0.000 0.947 247 G HN 0.455 nan 8.290 nan 0.000 0.478 248 S N 0.733 116.447 115.700 0.024 0.000 2.614 248 S HA 0.510 4.975 4.470 -0.009 0.000 0.259 248 S C -2.042 172.614 174.600 0.093 0.000 1.118 248 S CA -0.587 57.631 58.200 0.030 0.000 1.065 248 S CB 0.517 63.729 63.200 0.020 0.000 1.121 248 S HN 0.754 nan 8.310 nan 0.000 0.458 249 Y N 3.552 123.786 120.300 -0.110 0.000 2.396 249 Y HA 0.725 5.270 4.550 -0.008 0.000 0.332 249 Y C -0.858 174.945 175.900 -0.161 0.000 1.034 249 Y CA -0.484 57.544 58.100 -0.121 0.000 1.057 249 Y CB 1.609 39.989 38.460 -0.134 0.000 1.220 249 Y HN 0.779 nan 8.280 nan 0.000 0.440 250 A N 5.292 127.737 122.820 -0.625 0.000 2.374 250 A HA 0.825 5.140 4.320 -0.009 0.000 0.317 250 A C -1.198 176.002 177.584 -0.639 0.000 1.094 250 A CA -0.716 50.996 52.037 -0.542 0.000 0.765 250 A CB 1.369 20.226 19.000 -0.237 0.000 1.268 250 A HN 0.779 nan 8.150 nan 0.000 0.438 251 E N 0.508 120.481 120.200 -0.378 0.000 2.343 251 E HA 0.446 4.791 4.350 -0.009 0.000 0.270 251 E C -1.745 174.848 176.600 -0.011 0.000 0.895 251 E CA -0.926 55.364 56.400 -0.183 0.000 0.767 251 E CB 2.455 32.112 29.700 -0.071 0.000 1.248 251 E HN 0.434 nan 8.360 nan 0.000 0.440 252 L N 3.391 124.620 121.223 0.010 0.000 2.270 252 L HA 0.281 4.616 4.340 -0.009 0.000 0.286 252 L C -1.130 175.772 176.870 0.053 0.000 1.059 252 L CA -0.163 54.694 54.840 0.029 0.000 0.839 252 L CB 0.363 42.430 42.059 0.013 0.000 1.221 252 L HN 0.369 nan 8.230 nan 0.000 0.431 253 I N 3.876 124.485 120.570 0.065 0.000 2.355 253 I HA 0.258 4.423 4.170 -0.009 0.000 0.288 253 I C -0.053 176.071 176.117 0.011 0.000 0.999 253 I CA -0.559 60.768 61.300 0.045 0.000 1.163 253 I CB 1.257 39.278 38.000 0.036 0.000 1.316 253 I HN 0.523 nan 8.210 nan 0.000 0.454 254 D N 5.689 126.093 120.400 0.007 0.000 2.704 254 D HA -0.196 4.438 4.640 -0.009 0.000 0.232 254 D C 1.314 177.615 176.300 0.000 0.000 1.183 254 D CA 1.536 55.535 54.000 -0.002 0.000 0.647 254 D CB -0.830 39.959 40.800 -0.019 0.000 1.013 254 D HN 1.146 nan 8.370 nan 0.000 0.415 255 G N -0.542 108.264 108.800 0.010 0.000 2.205 255 G HA2 -0.333 3.622 3.960 -0.009 0.000 0.261 255 G HA3 -0.333 3.622 3.960 -0.009 0.000 0.261 255 G C 0.157 175.063 174.900 0.011 0.000 0.980 255 G CA 0.651 45.757 45.100 0.011 0.000 0.632 255 G HN 0.524 nan 8.290 nan 0.000 0.533 256 E N -0.637 119.570 120.200 0.012 0.000 2.299 256 E HA 0.676 5.021 4.350 -0.009 0.000 0.265 256 E C -0.228 176.397 176.600 0.041 0.000 0.911 256 E CA -1.041 55.371 56.400 0.019 0.000 0.789 256 E CB 1.927 31.632 29.700 0.009 0.000 1.246 256 E HN 0.240 nan 8.360 nan 0.000 0.427 257 I N 1.670 122.268 120.570 0.048 0.000 2.365 257 I HA 0.182 4.347 4.170 -0.009 0.000 0.291 257 I C -0.865 175.346 176.117 0.157 0.000 1.004 257 I CA -0.358 60.980 61.300 0.063 0.000 1.311 257 I CB 0.649 38.663 38.000 0.023 0.000 1.401 257 I HN 0.435 nan 8.210 nan 0.000 0.491 258 W N 9.067 130.323 121.300 -0.074 0.000 2.336 258 W HA 0.500 5.155 4.660 -0.009 0.000 0.315 258 W C -1.824 174.643 176.519 -0.087 0.000 1.016 258 W CA -1.351 55.956 57.345 -0.063 0.000 1.318 258 W CB 1.048 30.475 29.460 -0.054 0.000 1.247 258 W HN 0.202 nan 8.180 nan 0.000 0.414 259 L N 7.178 128.378 121.223 -0.039 0.000 2.282 259 L HA 0.635 4.970 4.340 -0.009 0.000 0.288 259 L C -0.475 176.229 176.870 -0.278 0.000 1.033 259 L CA -0.385 54.339 54.840 -0.194 0.000 0.807 259 L CB 0.914 42.935 42.059 -0.064 0.000 1.209 259 L HN 0.439 nan 8.230 nan 0.000 0.423 260 R N 3.862 124.154 120.500 -0.346 0.000 2.637 260 R HA 0.929 5.264 4.340 -0.009 0.000 0.291 260 R C -1.187 175.045 176.300 -0.113 0.000 0.963 260 R CA -0.686 55.260 56.100 -0.257 0.000 0.901 260 R CB 2.012 32.088 30.300 -0.373 0.000 1.160 260 R HN 0.818 nan 8.270 nan 0.000 0.457 261 A N 2.306 125.086 122.820 -0.066 0.000 2.566 261 A HA 0.816 5.131 4.320 -0.009 0.000 0.292 261 A C -1.751 175.818 177.584 -0.025 0.000 1.112 261 A CA -0.699 51.318 52.037 -0.033 0.000 0.707 261 A CB 1.519 20.507 19.000 -0.021 0.000 1.302 261 A HN 0.545 nan 8.150 nan 0.000 0.409 262 L N -1.912 119.299 121.223 -0.019 0.000 2.556 262 L HA 0.888 5.223 4.340 -0.009 0.000 0.257 262 L C -1.588 175.271 176.870 -0.019 0.000 0.955 262 L CA -0.715 54.114 54.840 -0.019 0.000 0.850 262 L CB 1.477 43.523 42.059 -0.022 0.000 1.398 262 L HN 0.534 nan 8.230 nan 0.000 0.412 263 V N 1.059 120.959 119.914 -0.022 0.000 2.623 263 V HA 0.961 5.076 4.120 -0.009 0.000 0.304 263 V C 0.251 176.325 176.094 -0.033 0.000 1.054 263 V CA 0.241 62.523 62.300 -0.030 0.000 0.882 263 V CB 1.501 33.301 31.823 -0.038 0.000 1.002 263 V HN 1.227 nan 8.190 nan 0.000 0.424 264 G N 2.464 111.244 108.800 -0.034 0.000 2.574 264 G HA2 0.744 4.699 3.960 -0.009 0.000 0.299 264 G HA3 0.744 4.699 3.960 -0.009 0.000 0.299 264 G C -0.610 174.268 174.900 -0.035 0.000 1.298 264 G CA -0.362 44.719 45.100 -0.032 0.000 0.952 264 G HN 1.066 nan 8.290 nan 0.000 0.477 265 A N 1.553 124.354 122.820 -0.032 0.000 2.450 265 A HA 0.577 4.892 4.320 -0.009 0.000 0.255 265 A C -1.056 176.514 177.584 -0.023 0.000 1.096 265 A CA -0.984 51.034 52.037 -0.031 0.000 0.778 265 A CB 0.578 19.562 19.000 -0.026 0.000 1.031 265 A HN 0.388 nan 8.150 nan 0.000 0.494 266 P HA -0.213 nan 4.420 nan 0.000 0.217 266 P C 0.703 177.997 177.300 -0.011 0.000 1.148 266 P CA 1.775 64.867 63.100 -0.014 0.000 0.834 266 P CB 0.113 31.807 31.700 -0.010 0.000 0.783 267 D N -2.467 117.926 120.400 -0.011 0.000 2.340 267 D HA 0.032 4.667 4.640 -0.009 0.000 0.220 267 D C 1.414 177.708 176.300 -0.011 0.000 1.039 267 D CA 0.857 54.852 54.000 -0.009 0.000 0.866 267 D CB -0.684 40.111 40.800 -0.009 0.000 0.913 267 D HN 0.228 nan 8.370 nan 0.000 0.523 268 G N 1.085 109.878 108.800 -0.013 0.000 2.184 268 G HA2 -0.408 3.547 3.960 -0.009 0.000 0.264 268 G HA3 -0.408 3.547 3.960 -0.009 0.000 0.264 268 G C 1.228 176.119 174.900 -0.014 0.000 0.975 268 G CA 0.992 46.084 45.100 -0.014 0.000 0.642 268 G HN 0.546 nan 8.290 nan 0.000 0.536 269 S N -1.123 114.569 115.700 -0.014 0.000 2.368 269 S HA 0.082 4.547 4.470 -0.009 0.000 0.225 269 S C 0.990 175.582 174.600 -0.014 0.000 1.030 269 S CA 1.765 59.958 58.200 -0.013 0.000 0.999 269 S CB 0.130 63.323 63.200 -0.013 0.000 0.844 269 S HN 0.910 nan 8.310 nan 0.000 0.459 270 Q N 0.070 119.860 119.800 -0.016 0.000 2.323 270 Q HA 0.585 4.920 4.340 -0.009 0.000 0.271 270 Q C -2.067 173.922 176.000 -0.019 0.000 1.048 270 Q CA -0.776 55.017 55.803 -0.017 0.000 0.792 270 Q CB 1.361 30.088 28.738 -0.019 0.000 1.280 270 Q HN 0.298 nan 8.270 nan 0.000 0.441 271 I N 5.101 125.661 120.570 -0.016 0.000 2.478 271 I HA 0.353 4.517 4.170 -0.009 0.000 0.287 271 I C -0.633 175.476 176.117 -0.014 0.000 1.042 271 I CA -0.757 60.532 61.300 -0.017 0.000 1.067 271 I CB 1.558 39.549 38.000 -0.015 0.000 1.233 271 I HN 0.629 nan 8.210 nan 0.000 0.431 272 I N 6.194 126.754 120.570 -0.016 0.000 2.331 272 I HA 0.440 4.605 4.170 -0.009 0.000 0.292 272 I C 0.470 176.581 176.117 -0.009 0.000 0.998 272 I CA -0.410 60.883 61.300 -0.012 0.000 1.267 272 I CB 0.806 38.796 38.000 -0.016 0.000 1.386 272 I HN 0.472 nan 8.210 nan 0.000 0.476 273 R N 3.153 123.651 120.500 -0.002 0.000 2.854 273 R HA 0.876 5.211 4.340 -0.009 0.000 0.271 273 R C -0.212 176.094 176.300 0.010 0.000 0.996 273 R CA -0.920 55.181 56.100 0.001 0.000 0.961 273 R CB 2.696 32.999 30.300 0.005 0.000 1.182 273 R HN 0.870 nan 8.270 nan 0.000 0.479 274 G N 0.235 109.042 108.800 0.012 0.000 2.576 274 G HA2 0.447 4.402 3.960 -0.009 0.000 0.290 274 G HA3 0.447 4.402 3.960 -0.009 0.000 0.290 274 G C -1.814 173.105 174.900 0.031 0.000 1.442 274 G CA -0.674 44.442 45.100 0.026 0.000 0.792 274 G HN 0.632 nan 8.290 nan 0.000 0.491 275 E N -0.635 119.603 120.200 0.064 0.000 2.430 275 E HA 0.781 5.126 4.350 -0.009 0.000 0.279 275 E C -1.396 175.280 176.600 0.126 0.000 1.003 275 E CA -1.208 55.251 56.400 0.098 0.000 0.801 275 E CB 2.216 32.050 29.700 0.224 0.000 1.313 275 E HN 0.367 nan 8.360 nan 0.000 0.459 276 R N 0.658 121.253 120.500 0.157 0.000 2.740 276 R HA 0.588 4.923 4.340 -0.009 0.000 0.273 276 R C -1.245 175.192 176.300 0.229 0.000 0.998 276 R CA -1.021 55.165 56.100 0.143 0.000 0.900 276 R CB 2.162 32.510 30.300 0.079 0.000 1.223 276 R HN 0.778 nan 8.270 nan 0.000 0.466 277 R N -0.242 120.349 120.500 0.151 0.000 2.564 277 R HA 0.709 5.044 4.340 -0.009 0.000 0.284 277 R C -0.947 175.390 176.300 0.062 0.000 1.031 277 R CA -0.215 55.959 56.100 0.124 0.000 0.904 277 R CB 1.904 32.229 30.300 0.042 0.000 1.199 277 R HN 0.855 nan 8.270 nan 0.000 0.443 278 G N 1.186 110.018 108.800 0.052 0.000 2.428 278 G HA2 0.505 4.459 3.960 -0.009 0.000 0.304 278 G HA3 0.505 4.459 3.960 -0.009 0.000 0.304 278 G C -1.530 173.384 174.900 0.024 0.000 1.303 278 G CA -0.382 44.736 45.100 0.030 0.000 0.825 278 G HN 0.726 nan 8.290 nan 0.000 0.484 279 A N 0.133 122.963 122.820 0.018 0.000 2.407 279 A HA 0.643 4.958 4.320 -0.009 0.000 0.248 279 A C -0.931 176.662 177.584 0.014 0.000 1.082 279 A CA -0.475 51.572 52.037 0.015 0.000 0.785 279 A CB 0.353 19.362 19.000 0.014 0.000 1.020 279 A HN 0.330 nan 8.150 nan 0.000 0.489 280 P HA -0.239 nan 4.420 nan 0.000 0.216 280 P C 1.509 178.813 177.300 0.006 0.000 1.153 280 P CA 1.684 64.784 63.100 0.001 0.000 0.858 280 P CB 0.077 31.778 31.700 0.002 0.000 0.789 281 Q N -0.628 119.184 119.800 0.019 0.000 2.500 281 Q HA -0.141 4.194 4.340 -0.009 0.000 0.213 281 Q C 0.216 176.226 176.000 0.017 0.000 0.974 281 Q CA 1.448 57.265 55.803 0.023 0.000 0.918 281 Q CB -0.738 28.017 28.738 0.027 0.000 0.980 281 Q HN 0.283 nan 8.270 nan 0.000 0.505 282 D N 0.626 121.035 120.400 0.015 0.000 2.368 282 D HA 0.251 4.886 4.640 -0.009 0.000 0.218 282 D C 1.284 177.592 176.300 0.014 0.000 1.112 282 D CA 0.543 54.551 54.000 0.015 0.000 0.834 282 D CB 0.523 41.333 40.800 0.016 0.000 0.953 282 D HN 0.326 nan 8.370 nan 0.000 0.505 283 A N 1.249 124.075 122.820 0.009 0.000 1.903 283 A HA -0.286 4.029 4.320 -0.009 0.000 0.219 283 A C 2.105 179.694 177.584 0.009 0.000 1.191 283 A CA 1.772 53.811 52.037 0.004 0.000 0.638 283 A CB -0.421 18.575 19.000 -0.007 0.000 0.823 283 A HN 0.278 nan 8.150 nan 0.000 0.451 284 E N -0.797 119.410 120.200 0.012 0.000 2.072 284 E HA -0.133 4.212 4.350 -0.009 0.000 0.191 284 E C 0.762 177.372 176.600 0.017 0.000 0.985 284 E CA 0.399 56.809 56.400 0.016 0.000 0.801 284 E CB -0.061 29.650 29.700 0.020 0.000 0.750 284 E HN 0.592 nan 8.360 nan 0.000 0.452 288 I N 1.686 122.266 120.570 0.017 0.000 2.252 288 I HA -0.095 4.070 4.170 -0.009 0.000 0.245 288 I C 2.848 178.975 176.117 0.017 0.000 1.102 288 I CA 1.656 62.967 61.300 0.018 0.000 1.385 288 I CB -0.059 37.952 38.000 0.019 0.000 1.064 288 I HN 0.313 nan 8.210 nan 0.000 0.414 289 S N 1.132 116.842 115.700 0.017 0.000 2.368 289 S HA -0.180 4.285 4.470 -0.009 0.000 0.225 289 S C 2.024 176.634 174.600 0.017 0.000 1.030 289 S CA 1.267 59.477 58.200 0.017 0.000 0.999 289 S CB -0.295 62.917 63.200 0.019 0.000 0.844 289 S HN 0.323 nan 8.310 nan 0.000 0.459 290 L N 1.913 123.146 121.223 0.017 0.000 2.046 290 L HA 0.143 4.478 4.340 -0.009 0.000 0.208 290 L C 2.475 179.351 176.870 0.011 0.000 1.077 290 L CA 2.052 56.901 54.840 0.015 0.000 0.747 290 L CB -1.333 40.734 42.059 0.012 0.000 0.896 290 L HN 0.330 nan 8.230 nan 0.000 0.432 291 A N -0.692 122.135 122.820 0.012 0.000 1.883 291 A HA -0.241 4.074 4.320 -0.009 0.000 0.217 291 A C 2.177 179.767 177.584 0.011 0.000 1.186 291 A CA 1.917 53.961 52.037 0.012 0.000 0.624 291 A CB -0.665 18.345 19.000 0.016 0.000 0.822 291 A HN 0.612 nan 8.150 nan 0.000 0.444 292 E N -0.803 119.404 120.200 0.012 0.000 2.150 292 E HA -0.197 4.147 4.350 -0.009 0.000 0.193 292 E C 2.033 178.638 176.600 0.009 0.000 0.985 292 E CA 1.065 57.472 56.400 0.011 0.000 0.814 292 E CB -0.102 29.606 29.700 0.012 0.000 0.752 292 E HN 0.839 nan 8.360 nan 0.000 0.466 293 E N 0.997 121.203 120.200 0.010 0.000 2.072 293 E HA -0.176 4.169 4.350 -0.009 0.000 0.191 293 E C 2.080 178.683 176.600 0.005 0.000 0.985 293 E CA 0.641 57.046 56.400 0.009 0.000 0.801 293 E CB 0.062 29.769 29.700 0.013 0.000 0.750 293 E HN 0.217 nan 8.360 nan 0.000 0.452 294 L N 0.584 121.809 121.223 0.003 0.000 2.056 294 L HA -0.165 4.170 4.340 -0.009 0.000 0.207 294 L C 2.648 179.513 176.870 -0.008 0.000 1.078 294 L CA 0.699 55.537 54.840 -0.003 0.000 0.749 294 L CB -0.446 41.610 42.059 -0.006 0.000 0.901 294 L HN 0.244 nan 8.230 nan 0.000 0.433 295 L N 0.029 121.249 121.223 -0.006 0.000 2.012 295 L HA -0.227 4.108 4.340 -0.009 0.000 0.210 295 L C 1.965 178.830 176.870 -0.008 0.000 1.073 295 L CA 1.234 56.069 54.840 -0.009 0.000 0.748 295 L CB -0.580 41.479 42.059 -0.000 0.000 0.891 295 L HN 0.384 nan 8.230 nan 0.000 0.431 296 N N -0.138 118.560 118.700 -0.003 0.000 2.571 296 N HA -0.105 4.630 4.740 -0.009 0.000 0.189 296 N C 0.895 176.403 175.510 -0.003 0.000 1.154 296 N CA 0.544 53.593 53.050 -0.002 0.000 0.907 296 N CB -0.231 38.257 38.487 0.002 0.000 0.977 296 N HN 0.313 nan 8.380 nan 0.000 0.449 297 N N -0.496 118.201 118.700 -0.006 0.000 2.200 297 N HA 0.120 4.854 4.740 -0.009 0.000 0.224 297 N C 0.809 176.312 175.510 -0.012 0.000 1.179 297 N CA 0.321 53.367 53.050 -0.006 0.000 0.877 297 N CB 0.975 39.460 38.487 -0.003 0.000 1.072 297 N HN 0.304 nan 8.380 nan 0.000 0.519 298 G N -0.142 108.648 108.800 -0.017 0.000 2.255 298 G HA2 -0.246 3.709 3.960 -0.009 0.000 0.196 298 G HA3 -0.246 3.709 3.960 -0.009 0.000 0.196 298 G C 1.098 175.976 174.900 -0.036 0.000 0.998 298 G CA 0.310 45.396 45.100 -0.024 0.000 0.656 298 G HN 0.378 nan 8.290 nan 0.000 0.490 299 A N 0.606 123.404 122.820 -0.036 0.000 1.940 299 A HA 0.078 4.392 4.320 -0.009 0.000 0.219 299 A C 2.109 179.647 177.584 -0.077 0.000 1.176 299 A CA 2.423 54.428 52.037 -0.053 0.000 0.631 299 A CB -0.505 18.470 19.000 -0.042 0.000 0.814 299 A HN 0.583 nan 8.150 nan 0.000 0.446 300 R N -0.307 120.158 120.500 -0.058 0.000 2.083 300 R HA -0.218 4.117 4.340 -0.009 0.000 0.237 300 R C 1.948 178.199 176.300 -0.081 0.000 1.137 300 R CA 2.040 58.103 56.100 -0.063 0.000 0.951 300 R CB -0.242 30.039 30.300 -0.031 0.000 0.851 300 R HN 0.502 nan 8.270 nan 0.000 0.434 301 E N 0.335 120.498 120.200 -0.062 0.000 2.077 301 E HA -0.155 4.190 4.350 -0.009 0.000 0.193 301 E C 1.879 178.429 176.600 -0.083 0.000 0.989 301 E CA 1.458 57.822 56.400 -0.059 0.000 0.800 301 E CB -0.143 29.533 29.700 -0.040 0.000 0.746 301 E HN 0.432 nan 8.360 nan 0.000 0.452 302 I N 0.193 120.706 120.570 -0.094 0.000 2.163 302 I HA -0.245 3.920 4.170 -0.009 0.000 0.240 302 I C 2.131 178.136 176.117 -0.187 0.000 1.081 302 I CA 0.924 62.158 61.300 -0.110 0.000 1.353 302 I CB -0.254 37.690 38.000 -0.092 0.000 1.054 302 I HN 0.081 nan 8.210 nan 0.000 0.407 303 L N 0.579 121.637 121.223 -0.274 0.000 2.131 303 L HA -0.198 4.137 4.340 -0.009 0.000 0.210 303 L C 2.798 179.309 176.870 -0.599 0.000 1.092 303 L CA 1.210 55.705 54.840 -0.576 0.000 0.759 303 L CB -0.723 40.943 42.059 -0.655 0.000 0.903 303 L HN 0.266 nan 8.230 nan 0.000 0.435 304 A N -0.137 122.515 122.820 -0.280 0.000 1.969 304 A HA -0.184 4.131 4.320 -0.009 0.000 0.218 304 A C 2.129 179.670 177.584 -0.072 0.000 1.169 304 A CA 1.365 53.329 52.037 -0.121 0.000 0.635 304 A CB -0.285 18.683 19.000 -0.053 0.000 0.810 304 A HN 0.453 nan 8.150 nan 0.000 0.445 305 E N -0.521 119.624 120.200 -0.092 0.000 2.158 305 E HA -0.055 4.289 4.350 -0.009 0.000 0.191 305 E C 1.877 178.456 176.600 -0.035 0.000 0.982 305 E CA 0.963 57.334 56.400 -0.048 0.000 0.823 305 E CB -0.084 29.587 29.700 -0.049 0.000 0.766 305 E HN 0.423 nan 8.360 nan 0.000 0.468 306 V N 0.569 120.433 119.914 -0.084 0.000 2.302 306 V HA -0.210 3.905 4.120 -0.009 0.000 0.243 306 V C 1.811 177.981 176.094 0.126 0.000 1.036 306 V CA 1.421 63.708 62.300 -0.022 0.000 1.020 306 V CB -0.469 31.301 31.823 -0.089 0.000 0.657 306 V HN 0.257 nan 8.190 nan 0.000 0.453 307 Y N -0.470 119.824 120.300 -0.010 0.000 2.509 307 Y HA 0.159 4.704 4.550 -0.008 0.000 0.293 307 Y C 1.294 177.188 175.900 -0.009 0.000 1.133 307 Y CA -0.510 57.583 58.100 -0.011 0.000 1.283 307 Y CB -1.128 37.325 38.460 -0.012 0.000 1.001 307 Y HN 0.331 nan 8.280 nan 0.000 0.555 308 N N 0.542 119.321 118.700 0.133 0.000 2.537 308 N HA -0.181 4.554 4.740 -0.009 0.000 0.286 308 N C 1.004 176.556 175.510 0.068 0.000 1.245 308 N CA 1.319 54.411 53.050 0.069 0.000 0.704 308 N CB -0.830 37.687 38.487 0.050 0.000 0.910 308 N HN 0.728 nan 8.380 nan 0.000 0.542 309 G N 1.342 110.179 108.800 0.061 0.000 3.211 309 G HA2 -0.274 3.681 3.960 -0.009 0.000 0.206 309 G HA3 -0.274 3.681 3.960 -0.009 0.000 0.206 309 G C -0.261 174.685 174.900 0.076 0.000 1.418 309 G CA 0.279 45.410 45.100 0.052 0.000 0.958 309 G HN 0.576 nan 8.290 nan 0.000 0.567 310 D N 2.912 123.377 120.400 0.109 0.000 2.412 310 D HA 0.568 5.202 4.640 -0.009 0.000 0.257 310 D C 0.450 176.896 176.300 0.243 0.000 1.217 310 D CA 1.207 55.284 54.000 0.128 0.000 0.897 310 D CB 0.821 41.666 40.800 0.076 0.000 1.132 310 D HN 0.839 nan 8.370 nan 0.000 0.493 311 A N 4.578 127.495 122.820 0.161 0.000 2.374 311 A HA 0.661 4.976 4.320 -0.009 0.000 0.317 311 A C -2.464 175.199 177.584 0.132 0.000 1.094 311 A CA -1.422 50.700 52.037 0.142 0.000 0.765 311 A CB 1.204 20.234 19.000 0.051 0.000 1.268 311 A HN 0.332 nan 8.150 nan 0.000 0.438 312 P HA 0.325 nan 4.420 nan 0.000 0.267 312 P C 0.390 177.724 177.300 0.056 0.000 1.200 312 P CA 0.291 63.454 63.100 0.104 0.000 0.772 312 P CB 0.612 32.367 31.700 0.092 0.000 0.855 313 A N 0.000 122.847 122.820 0.045 0.000 2.254 313 A HA 0.000 4.315 4.320 -0.009 0.000 0.244 313 A CA 0.000 52.055 52.037 0.029 0.000 0.836 313 A CB 0.000 19.015 19.000 0.024 0.000 0.831 313 A HN 0.000 nan 8.150 nan 0.000 0.486