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 1ym1_1_B DATA FIRST_RESID 28 DATA SEQUENCE AVQQKLAALE KSSGGRLGVA LIDTADNTQV XLYRGDERFP MCSTSKVMAA DATA SEQUENCE AAVLKQSETQ KQLLNQPVEI KPADLVNYNP IAEKHVNGTM TLAELSAAAL DATA SEQUENCE QYSDNTAMNK LIAQLGGPGG VTAFARAIGD ETFRLDRTEP TLNTAIPGDP DATA SEQUENCE RDTTTPRAMA QTLRQLTLGH ALGETQRAQL VTWLKGNTTG AASIRAGLPT DATA SEQUENCE SWTAGDKTGS GXDYGTTNDI AVIWPXQGRA PLVLVTYFTQ PQQNAESRRD DATA SEQUENCE VLASAARIIA EGL 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 28 A HA 0.000 nan 4.320 nan 0.000 0.244 28 A C 0.000 177.586 177.584 0.003 0.000 1.274 28 A CA 0.000 52.042 52.037 0.009 0.000 0.836 28 A CB 0.000 19.005 19.000 0.008 0.000 0.831 29 V N 1.148 121.066 119.914 0.008 0.000 2.392 29 V HA -0.252 3.868 4.120 -0.000 0.000 0.249 29 V C 2.326 178.416 176.094 -0.006 0.000 1.059 29 V CA 3.080 65.379 62.300 -0.001 0.000 1.051 29 V CB -0.474 31.356 31.823 0.011 0.000 0.658 29 V HN 0.562 nan 8.190 nan 0.000 0.455 30 Q N -0.411 119.406 119.800 0.028 0.000 2.084 30 Q HA -0.253 4.087 4.340 -0.000 0.000 0.202 30 Q C 2.243 178.256 176.000 0.020 0.000 0.978 30 Q CA 2.233 58.073 55.803 0.061 0.000 0.844 30 Q CB -0.461 28.338 28.738 0.102 0.000 0.898 30 Q HN 0.754 nan 8.270 nan 0.000 0.426 31 Q N 0.431 120.239 119.800 0.014 0.000 2.096 31 Q HA -0.159 4.181 4.340 -0.000 0.000 0.204 31 Q C 2.070 178.047 176.000 -0.039 0.000 0.982 31 Q CA 1.379 57.183 55.803 0.001 0.000 0.850 31 Q CB -0.023 28.718 28.738 0.005 0.000 0.901 31 Q HN 0.286 nan 8.270 nan 0.000 0.422 32 K N 0.195 120.563 120.400 -0.053 0.000 2.057 32 K HA -0.085 4.235 4.320 -0.000 0.000 0.206 32 K C 2.054 178.570 176.600 -0.141 0.000 1.050 32 K CA 0.878 57.118 56.287 -0.077 0.000 0.935 32 K CB -0.012 32.451 32.500 -0.063 0.000 0.715 32 K HN 0.151 nan 8.250 nan 0.000 0.439 33 L N 0.417 121.511 121.223 -0.214 0.000 2.056 33 L HA -0.131 4.209 4.340 -0.000 0.000 0.207 33 L C 2.579 179.116 176.870 -0.554 0.000 1.078 33 L CA 0.986 55.582 54.840 -0.407 0.000 0.749 33 L CB -0.577 41.159 42.059 -0.538 0.000 0.901 33 L HN 0.187 nan 8.230 nan 0.000 0.433 34 A N 0.218 122.763 122.820 -0.457 0.000 1.908 34 A HA -0.218 4.102 4.320 -0.000 0.000 0.218 34 A C 2.511 180.053 177.584 -0.072 0.000 1.181 34 A CA 1.952 53.886 52.037 -0.173 0.000 0.627 34 A CB -0.682 18.361 19.000 0.071 0.000 0.818 34 A HN 0.417 nan 8.150 nan 0.000 0.445 35 A N -0.647 122.127 122.820 -0.076 0.000 1.897 35 A HA 0.058 4.378 4.320 -0.000 0.000 0.215 35 A C 2.110 179.664 177.584 -0.050 0.000 1.181 35 A CA 1.572 53.585 52.037 -0.040 0.000 0.620 35 A CB -0.602 18.376 19.000 -0.036 0.000 0.821 35 A HN 0.741 nan 8.150 nan 0.000 0.443 36 L N 0.398 121.565 121.223 -0.093 0.000 2.012 36 L HA -0.201 4.139 4.340 -0.000 0.000 0.210 36 L C 2.263 179.097 176.870 -0.061 0.000 1.073 36 L CA 2.845 57.627 54.840 -0.097 0.000 0.748 36 L CB -0.728 41.246 42.059 -0.141 0.000 0.891 36 L HN 0.618 nan 8.230 nan 0.000 0.431 37 E N -0.413 119.757 120.200 -0.049 0.000 2.058 37 E HA -0.333 4.017 4.350 -0.000 0.000 0.194 37 E C 2.299 178.968 176.600 0.115 0.000 0.997 37 E CA 1.709 58.161 56.400 0.086 0.000 0.801 37 E CB -0.182 29.611 29.700 0.156 0.000 0.746 37 E HN 0.558 nan 8.360 nan 0.000 0.450 38 K N 0.366 120.810 120.400 0.074 0.000 2.057 38 K HA -0.160 4.159 4.320 -0.000 0.000 0.207 38 K C 2.338 178.976 176.600 0.063 0.000 1.049 38 K CA 1.648 57.980 56.287 0.075 0.000 0.931 38 K CB -0.218 32.315 32.500 0.054 0.000 0.714 38 K HN 0.169 nan 8.250 nan 0.000 0.440 39 S N 0.085 115.806 115.700 0.035 0.000 2.382 39 S HA -0.173 4.297 4.470 -0.000 0.000 0.228 39 S C 2.040 176.667 174.600 0.045 0.000 1.027 39 S CA 1.724 59.938 58.200 0.024 0.000 0.991 39 S CB -0.555 62.642 63.200 -0.006 0.000 0.823 39 S HN 0.460 nan 8.310 nan 0.000 0.469 40 S N 0.655 116.394 115.700 0.066 0.000 2.453 40 S HA 0.280 4.750 4.470 -0.000 0.000 0.231 40 S C 1.909 176.648 174.600 0.232 0.000 1.005 40 S CA 1.107 59.381 58.200 0.123 0.000 0.949 40 S CB -1.156 62.101 63.200 0.096 0.000 0.774 40 S HN 1.697 nan 8.310 nan 0.000 0.510 41 G N 0.179 109.091 108.800 0.188 0.000 2.184 41 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.264 41 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.264 41 G C 0.484 175.480 174.900 0.161 0.000 0.975 41 G CA 0.310 45.503 45.100 0.155 0.000 0.642 41 G HN 1.156 nan 8.290 nan 0.000 0.536 42 G N -1.026 107.929 108.800 0.259 0.000 3.008 42 G HA2 0.686 4.645 3.960 -0.000 0.000 0.181 42 G HA3 0.686 4.645 3.960 -0.000 0.000 0.181 42 G C -0.335 174.653 174.900 0.146 0.000 1.309 42 G CA -0.217 44.915 45.100 0.053 0.000 1.009 42 G HN 0.587 nan 8.290 nan 0.000 0.584 43 R N -0.527 119.989 120.500 0.027 0.000 2.409 43 R HA 0.542 4.882 4.340 -0.000 0.000 0.313 43 R C -1.755 174.841 176.300 0.493 0.000 0.953 43 R CA -0.607 55.628 56.100 0.224 0.000 0.849 43 R CB 1.271 31.619 30.300 0.081 0.000 1.171 43 R HN 0.346 nan 8.270 nan 0.000 0.458 44 L N 3.453 125.040 121.223 0.607 0.000 2.322 44 L HA 0.741 5.081 4.340 -0.000 0.000 0.281 44 L C -0.709 176.454 176.870 0.488 0.000 1.014 44 L CA -0.070 55.111 54.840 0.568 0.000 0.815 44 L CB 2.039 44.350 42.059 0.421 0.000 1.247 44 L HN 0.711 nan 8.230 nan 0.000 0.421 45 G N 4.407 113.225 108.800 0.029 0.000 2.544 45 G HA2 0.637 4.597 3.960 -0.000 0.000 0.313 45 G HA3 0.637 4.597 3.960 -0.000 0.000 0.313 45 G C -1.830 173.059 174.900 -0.018 0.000 1.316 45 G CA -0.432 44.593 45.100 -0.125 0.000 0.944 45 G HN 0.529 nan 8.290 nan 0.000 0.489 46 V N 0.797 120.786 119.914 0.124 0.000 2.709 46 V HA 0.845 4.965 4.120 -0.000 0.000 0.308 46 V C -0.083 176.072 176.094 0.102 0.000 1.062 46 V CA -0.782 61.578 62.300 0.100 0.000 0.901 46 V CB 1.710 33.597 31.823 0.107 0.000 1.003 46 V HN 1.230 nan 8.190 nan 0.000 0.425 47 A N 4.544 127.409 122.820 0.077 0.000 2.375 47 A HA 0.847 5.167 4.320 -0.000 0.000 0.295 47 A C -1.436 176.173 177.584 0.041 0.000 1.066 47 A CA -0.439 51.637 52.037 0.066 0.000 0.722 47 A CB 1.419 20.461 19.000 0.070 0.000 1.206 47 A HN 0.919 nan 8.150 nan 0.000 0.435 48 L N 3.361 124.603 121.223 0.033 0.000 2.317 48 L HA 0.798 5.138 4.340 -0.000 0.000 0.281 48 L C -1.043 175.829 176.870 0.004 0.000 1.024 48 L CA -0.315 54.533 54.840 0.013 0.000 0.810 48 L CB 1.047 43.116 42.059 0.017 0.000 1.240 48 L HN 0.577 nan 8.230 nan 0.000 0.427 49 I N 4.279 124.839 120.570 -0.017 0.000 2.389 49 I HA 0.308 4.478 4.170 -0.000 0.000 0.288 49 I C -0.921 175.166 176.117 -0.050 0.000 0.999 49 I CA -0.584 60.699 61.300 -0.027 0.000 1.129 49 I CB 1.636 39.617 38.000 -0.032 0.000 1.288 49 I HN 0.533 nan 8.210 nan 0.000 0.444 50 D N 4.678 125.053 120.400 -0.042 0.000 2.359 50 D HA 0.089 4.729 4.640 -0.000 0.000 0.230 50 D C 1.223 177.485 176.300 -0.064 0.000 1.118 50 D CA -0.259 53.705 54.000 -0.060 0.000 0.844 50 D CB 1.410 42.186 40.800 -0.041 0.000 1.059 50 D HN 0.669 nan 8.370 nan 0.000 0.493 51 T N 0.916 115.417 114.554 -0.089 0.000 3.160 51 T HA 0.074 4.424 4.350 -0.000 0.000 0.257 51 T C 1.726 176.390 174.700 -0.059 0.000 1.147 51 T CA 0.577 62.633 62.100 -0.073 0.000 1.064 51 T CB 0.066 68.880 68.868 -0.090 0.000 0.949 51 T HN 0.269 nan 8.240 nan 0.000 0.526 52 A N 2.815 125.597 122.820 -0.063 0.000 1.933 52 A HA -0.038 4.281 4.320 -0.000 0.000 0.218 52 A C 1.813 179.379 177.584 -0.031 0.000 1.175 52 A CA 1.680 53.689 52.037 -0.047 0.000 0.628 52 A CB -0.351 18.617 19.000 -0.052 0.000 0.814 52 A HN 0.773 nan 8.150 nan 0.000 0.444 53 D N -4.830 115.553 120.400 -0.029 0.000 2.567 53 D HA 0.079 4.719 4.640 -0.000 0.000 0.268 53 D C 0.060 176.351 176.300 -0.015 0.000 1.448 53 D CA 0.048 54.037 54.000 -0.018 0.000 0.811 53 D CB -0.812 39.980 40.800 -0.014 0.000 1.192 53 D HN 0.137 nan 8.370 nan 0.000 0.488 54 N N 0.406 119.094 118.700 -0.020 0.000 2.753 54 N HA -0.159 4.581 4.740 -0.000 0.000 0.251 54 N C -0.147 175.357 175.510 -0.011 0.000 1.097 54 N CA 1.551 54.591 53.050 -0.016 0.000 0.786 54 N CB -2.132 36.349 38.487 -0.010 0.000 1.137 54 N HN 0.711 nan 8.380 nan 0.000 0.566 55 T N -2.242 112.306 114.554 -0.010 0.000 2.813 55 T HA 0.481 4.831 4.350 -0.000 0.000 0.297 55 T C 0.308 175.007 174.700 -0.001 0.000 1.036 55 T CA -0.212 61.886 62.100 -0.003 0.000 1.044 55 T CB 1.858 70.725 68.868 -0.000 0.000 0.993 55 T HN 0.177 nan 8.240 nan 0.000 0.535 56 Q N -0.078 119.726 119.800 0.008 0.000 2.421 56 Q HA 0.703 5.042 4.340 -0.000 0.000 0.280 56 Q C -1.222 174.793 176.000 0.025 0.000 1.085 56 Q CA -0.999 54.813 55.803 0.014 0.000 0.807 56 Q CB 2.773 31.521 28.738 0.017 0.000 1.405 56 Q HN 0.589 nan 8.270 nan 0.000 0.419 60 Y N 3.059 123.389 120.300 0.051 0.000 2.331 60 Y HA 0.507 5.057 4.550 -0.000 0.000 0.326 60 Y C 0.321 176.284 175.900 0.105 0.000 1.020 60 Y CA -0.703 57.437 58.100 0.067 0.000 1.136 60 Y CB 1.335 39.830 38.460 0.058 0.000 1.157 60 Y HN 0.593 nan 8.280 nan 0.000 0.444 61 R N 2.862 123.142 120.500 -0.366 0.000 3.516 61 R HA -0.228 4.112 4.340 -0.000 0.000 0.271 61 R C 1.115 177.467 176.300 0.086 0.000 1.098 61 R CA 0.779 56.813 56.100 -0.109 0.000 0.732 61 R CB -1.646 28.673 30.300 0.032 0.000 1.152 61 R HN 0.983 nan 8.270 nan 0.000 0.455 62 G N 0.156 108.982 108.800 0.043 0.000 2.471 62 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.219 62 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.219 62 G C 0.804 175.744 174.900 0.067 0.000 1.125 62 G CA 0.749 45.893 45.100 0.072 0.000 0.775 62 G HN 0.365 nan 8.290 nan 0.000 0.548 63 D N 0.163 120.587 120.400 0.040 0.000 2.395 63 D HA 0.102 4.742 4.640 -0.000 0.000 0.213 63 D C 0.401 176.705 176.300 0.007 0.000 1.110 63 D CA 0.003 54.016 54.000 0.021 0.000 0.835 63 D CB 0.650 41.449 40.800 -0.002 0.000 0.965 63 D HN 0.420 nan 8.370 nan 0.000 0.505 64 E N 1.084 121.303 120.200 0.032 0.000 2.343 64 E HA 0.288 4.638 4.350 -0.000 0.000 0.269 64 E C 0.246 176.811 176.600 -0.057 0.000 1.047 64 E CA -0.388 55.974 56.400 -0.063 0.000 0.874 64 E CB 1.695 31.297 29.700 -0.162 0.000 1.033 64 E HN -0.124 nan 8.360 nan 0.000 0.409 65 R N 1.547 121.934 120.500 -0.188 0.000 2.441 65 R HA 0.344 4.684 4.340 -0.000 0.000 0.284 65 R C -0.789 175.282 176.300 -0.381 0.000 1.070 65 R CA 0.049 56.042 56.100 -0.177 0.000 1.047 65 R CB 0.472 30.673 30.300 -0.164 0.000 1.016 65 R HN 0.326 nan 8.270 nan 0.000 0.477 66 F N 2.373 122.178 119.950 -0.241 0.000 2.576 66 F HA 0.358 4.885 4.527 -0.000 0.000 0.313 66 F C -1.981 173.701 175.800 -0.197 0.000 1.078 66 F CA -2.895 54.971 58.000 -0.224 0.000 0.921 66 F CB 1.852 40.670 39.000 -0.303 0.000 1.232 66 F HN 0.342 nan 8.300 nan 0.000 0.459 67 P HA 0.186 nan 4.420 nan 0.000 0.271 67 P C 0.327 177.729 177.300 0.170 0.000 1.226 67 P CA 0.064 63.203 63.100 0.065 0.000 0.765 67 P CB 0.634 32.370 31.700 0.060 0.000 0.835 68 M N 1.316 120.996 119.600 0.133 0.000 2.254 68 M HA -0.104 4.376 4.480 -0.000 0.000 0.265 68 M C 1.087 177.530 176.300 0.238 0.000 1.066 68 M CA 0.954 56.420 55.300 0.277 0.000 1.123 68 M CB -0.669 32.041 32.600 0.183 0.000 1.388 68 M HN 0.414 nan 8.290 nan 0.000 0.425 69 C N -0.927 118.461 119.300 0.147 0.000 0.168 69 C HA -0.283 4.177 4.460 -0.000 0.000 0.017 69 C C 2.136 177.194 174.990 0.114 0.000 0.171 69 C CA 0.731 59.817 59.018 0.113 0.000 0.499 69 C CB -1.803 26.002 27.740 0.108 0.000 3.212 69 C HN 0.555 nan 8.230 nan 0.000 1.118 70 S N 0.944 116.701 115.700 0.094 0.000 2.555 70 S HA -0.079 4.391 4.470 -0.000 0.000 0.230 70 S C 1.674 176.335 174.600 0.102 0.000 0.978 70 S CA 1.514 59.768 58.200 0.091 0.000 0.934 70 S CB -0.460 62.783 63.200 0.072 0.000 0.766 70 S HN 0.970 nan 8.310 nan 0.000 0.533 71 T N 0.505 115.128 114.554 0.116 0.000 2.929 71 T HA -0.101 4.249 4.350 -0.000 0.000 0.271 71 T C 1.877 176.695 174.700 0.196 0.000 1.085 71 T CA 1.304 63.480 62.100 0.128 0.000 1.125 71 T CB -0.587 68.346 68.868 0.108 0.000 0.874 71 T HN 0.467 nan 8.240 nan 0.000 0.494 72 S N 1.575 117.411 115.700 0.227 0.000 2.469 72 S HA -0.046 4.424 4.470 -0.000 0.000 0.238 72 S C 1.855 176.594 174.600 0.233 0.000 0.998 72 S CA 0.543 58.927 58.200 0.308 0.000 0.957 72 S CB -0.517 62.840 63.200 0.262 0.000 0.764 72 S HN 0.630 nan 8.310 nan 0.000 0.514 73 K N 0.815 121.306 120.400 0.152 0.000 2.280 73 K HA 0.037 4.357 4.320 -0.000 0.000 0.202 73 K C 1.860 178.512 176.600 0.088 0.000 1.047 73 K CA 1.067 57.413 56.287 0.100 0.000 0.942 73 K CB -0.399 32.141 32.500 0.067 0.000 0.739 73 K HN 0.288 nan 8.250 nan 0.000 0.457 74 V N 1.151 121.132 119.914 0.112 0.000 2.343 74 V HA -0.258 3.862 4.120 -0.000 0.000 0.247 74 V C 2.246 178.399 176.094 0.098 0.000 1.051 74 V CA 1.627 63.991 62.300 0.108 0.000 1.036 74 V CB -0.304 31.590 31.823 0.117 0.000 0.654 74 V HN 0.323 nan 8.190 nan 0.000 0.451 75 M N 0.607 120.266 119.600 0.097 0.000 2.117 75 M HA -0.052 4.428 4.480 -0.000 0.000 0.262 75 M C 2.039 178.353 176.300 0.025 0.000 1.065 75 M CA 2.106 57.428 55.300 0.036 0.000 1.114 75 M CB -0.633 31.826 32.600 -0.235 0.000 1.361 75 M HN 0.266 nan 8.290 nan 0.000 0.408 76 A N -0.426 122.427 122.820 0.055 0.000 1.898 76 A HA 0.063 4.383 4.320 -0.000 0.000 0.216 76 A C 2.337 179.887 177.584 -0.057 0.000 1.181 76 A CA 1.886 53.929 52.037 0.010 0.000 0.620 76 A CB -1.377 17.654 19.000 0.051 0.000 0.819 76 A HN 0.601 nan 8.150 nan 0.000 0.442 77 A N -0.123 122.684 122.820 -0.022 0.000 1.902 77 A HA 0.183 4.503 4.320 -0.000 0.000 0.217 77 A C 2.497 180.075 177.584 -0.009 0.000 1.181 77 A CA 2.015 54.045 52.037 -0.011 0.000 0.623 77 A CB -1.002 18.004 19.000 0.011 0.000 0.818 77 A HN 1.048 nan 8.150 nan 0.000 0.443 78 A N -0.124 122.673 122.820 -0.038 0.000 1.933 78 A HA 0.155 4.475 4.320 -0.000 0.000 0.218 78 A C 2.477 179.703 177.584 -0.598 0.000 1.175 78 A CA 2.045 54.012 52.037 -0.117 0.000 0.628 78 A CB -0.943 18.107 19.000 0.084 0.000 0.814 78 A HN 1.039 nan 8.150 nan 0.000 0.444 79 A N -0.596 121.675 122.820 -0.916 0.000 1.902 79 A HA 0.006 4.326 4.320 -0.000 0.000 0.217 79 A C 2.208 179.466 177.584 -0.544 0.000 1.181 79 A CA 1.782 53.045 52.037 -1.290 0.000 0.623 79 A CB -0.840 17.720 19.000 -0.734 0.000 0.818 79 A HN 0.391 nan 8.150 nan 0.000 0.443 80 V N 0.031 119.779 119.914 -0.277 0.000 2.427 80 V HA -0.221 3.899 4.120 -0.000 0.000 0.248 80 V C 2.533 178.580 176.094 -0.078 0.000 1.051 80 V CA 1.721 63.947 62.300 -0.123 0.000 1.048 80 V CB -0.754 31.037 31.823 -0.054 0.000 0.666 80 V HN 0.557 nan 8.190 nan 0.000 0.456 81 L N 0.019 121.207 121.223 -0.058 0.000 2.042 81 L HA -0.231 4.108 4.340 -0.000 0.000 0.210 81 L C 2.633 179.476 176.870 -0.045 0.000 1.076 81 L CA 1.866 56.700 54.840 -0.010 0.000 0.749 81 L CB -0.578 41.498 42.059 0.027 0.000 0.893 81 L HN 0.298 nan 8.230 nan 0.000 0.432 82 K N 0.323 120.652 120.400 -0.117 0.000 2.057 82 K HA -0.208 4.112 4.320 -0.000 0.000 0.207 82 K C 2.068 178.657 176.600 -0.017 0.000 1.049 82 K CA 1.578 57.846 56.287 -0.033 0.000 0.931 82 K CB -0.212 32.299 32.500 0.018 0.000 0.714 82 K HN 0.293 nan 8.250 nan 0.000 0.440 83 Q N -0.122 119.645 119.800 -0.056 0.000 2.096 83 Q HA -0.146 4.194 4.340 -0.000 0.000 0.204 83 Q C 1.971 177.969 176.000 -0.003 0.000 0.982 83 Q CA 1.919 57.710 55.803 -0.019 0.000 0.850 83 Q CB -0.261 28.460 28.738 -0.030 0.000 0.901 83 Q HN 0.562 nan 8.270 nan 0.000 0.422 84 S N 0.246 115.943 115.700 -0.005 0.000 2.507 84 S HA -0.120 4.350 4.470 -0.000 0.000 0.235 84 S C 1.396 176.001 174.600 0.008 0.000 0.988 84 S CA 0.748 58.951 58.200 0.006 0.000 0.944 84 S CB -0.090 63.118 63.200 0.014 0.000 0.762 84 S HN 0.325 nan 8.310 nan 0.000 0.526 85 E N 1.013 121.220 120.200 0.011 0.000 2.204 85 E HA -0.085 4.265 4.350 -0.000 0.000 0.194 85 E C 1.939 178.548 176.600 0.016 0.000 0.989 85 E CA 1.565 57.975 56.400 0.016 0.000 0.824 85 E CB -0.120 29.597 29.700 0.029 0.000 0.756 85 E HN 0.953 nan 8.360 nan 0.000 0.477 86 T N -3.092 111.471 114.554 0.016 0.000 2.964 86 T HA 0.081 4.430 4.350 -0.000 0.000 0.249 86 T C 0.932 175.640 174.700 0.012 0.000 1.000 86 T CA -0.328 61.781 62.100 0.015 0.000 0.992 86 T CB 0.253 69.132 68.868 0.019 0.000 1.087 86 T HN -0.118 nan 8.240 nan 0.000 0.489 87 Q N 1.641 121.447 119.800 0.011 0.000 2.673 87 Q HA 0.324 4.664 4.340 -0.000 0.000 0.224 87 Q C 0.545 176.550 176.000 0.008 0.000 1.226 87 Q CA -0.671 55.137 55.803 0.009 0.000 1.019 87 Q CB 0.923 29.666 28.738 0.008 0.000 1.312 87 Q HN 0.079 nan 8.270 nan 0.000 0.566 88 K N 0.610 121.014 120.400 0.007 0.000 2.281 88 K HA -0.148 4.172 4.320 -0.000 0.000 0.203 88 K C 0.950 177.554 176.600 0.007 0.000 1.046 88 K CA 1.140 57.431 56.287 0.006 0.000 0.938 88 K CB 0.314 32.817 32.500 0.005 0.000 0.737 88 K HN 0.441 nan 8.250 nan 0.000 0.458 89 Q N -0.002 119.803 119.800 0.007 0.000 2.198 89 Q HA 0.113 4.452 4.340 -0.000 0.000 0.209 89 Q C 1.613 177.620 176.000 0.011 0.000 0.848 89 Q CA -0.131 55.677 55.803 0.009 0.000 0.974 89 Q CB 0.041 28.783 28.738 0.006 0.000 1.115 89 Q HN 0.114 nan 8.270 nan 0.000 0.494 90 L N 0.390 121.621 121.223 0.012 0.000 2.079 90 L HA -0.123 4.217 4.340 -0.000 0.000 0.210 90 L C 1.665 178.547 176.870 0.020 0.000 1.081 90 L CA 1.676 56.523 54.840 0.012 0.000 0.752 90 L CB -0.407 41.658 42.059 0.010 0.000 0.896 90 L HN 0.213 nan 8.230 nan 0.000 0.433 91 L N -0.283 120.960 121.223 0.032 0.000 2.362 91 L HA -0.144 4.196 4.340 -0.000 0.000 0.219 91 L C 1.765 178.659 176.870 0.040 0.000 1.134 91 L CA 1.347 56.219 54.840 0.054 0.000 0.807 91 L CB -0.747 41.364 42.059 0.087 0.000 0.927 91 L HN 0.600 nan 8.230 nan 0.000 0.447 92 N N -0.709 118.006 118.700 0.025 0.000 2.280 92 N HA -0.088 4.652 4.740 -0.000 0.000 0.192 92 N C 0.828 176.340 175.510 0.004 0.000 1.109 92 N CA -0.231 52.828 53.050 0.015 0.000 0.855 92 N CB 0.216 38.711 38.487 0.013 0.000 0.974 92 N HN 0.263 nan 8.380 nan 0.000 0.482 93 Q N 1.403 121.206 119.800 0.004 0.000 2.289 93 Q HA 0.184 4.524 4.340 -0.000 0.000 0.273 93 Q C -2.353 173.641 176.000 -0.011 0.000 1.029 93 Q CA -2.059 53.743 55.803 -0.002 0.000 0.896 93 Q CB 0.718 29.456 28.738 -0.001 0.000 1.182 93 Q HN 0.208 nan 8.270 nan 0.000 0.385 94 P HA 0.073 nan 4.420 nan 0.000 0.275 94 P C -1.304 175.984 177.300 -0.019 0.000 1.227 94 P CA -0.182 62.905 63.100 -0.021 0.000 0.781 94 P CB 0.991 32.681 31.700 -0.017 0.000 0.906 95 V N 2.696 122.594 119.914 -0.026 0.000 2.487 95 V HA 0.235 4.355 4.120 -0.000 0.000 0.298 95 V C 0.360 176.442 176.094 -0.019 0.000 1.028 95 V CA -0.856 61.431 62.300 -0.021 0.000 0.860 95 V CB 1.414 33.222 31.823 -0.025 0.000 0.991 95 V HN 0.575 nan 8.190 nan 0.000 0.427 96 E N 5.489 125.683 120.200 -0.010 0.000 2.384 96 E HA 0.171 4.521 4.350 -0.000 0.000 0.266 96 E C -1.077 175.521 176.600 -0.003 0.000 1.012 96 E CA -0.390 56.008 56.400 -0.004 0.000 0.901 96 E CB 0.748 30.447 29.700 -0.001 0.000 0.967 96 E HN 0.477 nan 8.360 nan 0.000 0.435 97 I N 4.606 125.178 120.570 0.004 0.000 2.354 97 I HA 0.277 4.447 4.170 -0.000 0.000 0.286 97 I C 0.012 176.134 176.117 0.008 0.000 1.007 97 I CA -0.552 60.753 61.300 0.008 0.000 1.167 97 I CB 0.884 38.898 38.000 0.023 0.000 1.320 97 I HN 0.548 nan 8.210 nan 0.000 0.458 98 K N 7.036 127.438 120.400 0.003 0.000 2.118 98 K HA 0.432 4.752 4.320 -0.000 0.000 0.254 98 K C -1.651 174.949 176.600 -0.001 0.000 0.961 98 K CA -1.475 54.813 56.287 0.002 0.000 0.876 98 K CB 1.502 34.003 32.500 0.002 0.000 1.077 98 K HN 0.120 nan 8.250 nan 0.000 0.440 99 P HA -0.243 nan 4.420 nan 0.000 0.216 99 P C 0.733 178.031 177.300 -0.003 0.000 1.150 99 P CA 1.331 64.428 63.100 -0.005 0.000 0.843 99 P CB 0.129 31.826 31.700 -0.006 0.000 0.787 100 A N -0.479 122.341 122.820 -0.000 0.000 2.125 100 A HA -0.178 4.142 4.320 -0.000 0.000 0.219 100 A C 1.746 179.332 177.584 0.003 0.000 1.156 100 A CA 1.663 53.701 52.037 0.002 0.000 0.671 100 A CB -1.093 17.909 19.000 0.003 0.000 0.794 100 A HN 0.106 nan 8.150 nan 0.000 0.459 101 D N -0.244 120.157 120.400 0.002 0.000 2.317 101 D HA 0.069 4.709 4.640 -0.000 0.000 0.211 101 D C 0.608 176.909 176.300 0.002 0.000 0.966 101 D CA 0.244 54.246 54.000 0.003 0.000 0.876 101 D CB -0.161 40.640 40.800 0.001 0.000 0.927 101 D HN 0.400 nan 8.370 nan 0.000 0.519 102 L N 1.434 122.656 121.223 -0.001 0.000 2.453 102 L HA 0.094 4.434 4.340 -0.000 0.000 0.272 102 L C 1.140 178.014 176.870 0.007 0.000 1.182 102 L CA -0.372 54.465 54.840 -0.004 0.000 0.858 102 L CB 0.861 42.913 42.059 -0.012 0.000 1.120 102 L HN -0.132 nan 8.230 nan 0.000 0.474 103 V N 0.292 120.215 119.914 0.014 0.000 6.654 103 V HA 0.350 4.470 4.120 -0.000 0.000 0.271 103 V C 0.946 177.067 176.094 0.044 0.000 1.660 103 V CA -0.003 62.315 62.300 0.030 0.000 0.586 103 V CB 0.634 32.480 31.823 0.038 0.000 1.532 103 V HN 0.835 nan 8.190 nan 0.000 0.371 104 N N -0.913 117.831 118.700 0.074 0.000 2.373 104 N HA 0.079 4.819 4.740 -0.000 0.000 0.181 104 N C -0.184 175.435 175.510 0.182 0.000 1.082 104 N CA 0.521 53.631 53.050 0.100 0.000 0.885 104 N CB 0.494 39.035 38.487 0.090 0.000 0.977 104 N HN 0.867 nan 8.380 nan 0.000 0.462 105 Y N 0.750 121.060 120.300 0.016 0.000 2.278 105 Y HA 0.326 4.875 4.550 -0.000 0.000 0.328 105 Y C -1.504 174.407 175.900 0.018 0.000 1.166 105 Y CA -0.867 57.244 58.100 0.019 0.000 1.211 105 Y CB 0.641 39.117 38.460 0.027 0.000 1.167 105 Y HN -0.052 nan 8.280 nan 0.000 0.434 106 N N 7.514 125.959 118.700 -0.425 0.000 2.646 106 N HA 0.140 4.880 4.740 -0.000 0.000 0.303 106 N C -2.613 172.685 175.510 -0.353 0.000 1.921 106 N CA -1.018 51.853 53.050 -0.297 0.000 0.872 106 N CB 1.097 39.504 38.487 -0.132 0.000 1.327 106 N HN 0.487 nan 8.380 nan 0.000 0.492 107 P HA -0.023 nan 4.420 nan 0.000 0.220 107 P C 1.207 178.337 177.300 -0.282 0.000 1.148 107 P CA 0.732 63.599 63.100 -0.388 0.000 0.803 107 P CB 0.659 32.122 31.700 -0.395 0.000 0.782 108 I N -0.270 120.146 120.570 -0.258 0.000 2.729 108 I HA 0.080 4.250 4.170 -0.000 0.000 0.256 108 I C 2.551 178.640 176.117 -0.046 0.000 1.115 108 I CA 0.692 61.880 61.300 -0.187 0.000 1.446 108 I CB -1.990 35.881 38.000 -0.215 0.000 1.176 108 I HN -0.123 nan 8.210 nan 0.000 0.446 109 A N 1.680 124.469 122.820 -0.052 0.000 1.972 109 A HA -0.215 4.105 4.320 -0.000 0.000 0.219 109 A C 2.151 179.722 177.584 -0.021 0.000 1.169 109 A CA 1.782 53.824 52.037 0.008 0.000 0.635 109 A CB -0.821 18.164 19.000 -0.024 0.000 0.810 109 A HN 0.661 nan 8.150 nan 0.000 0.446 110 E N 0.373 120.521 120.200 -0.086 0.000 2.265 110 E HA -0.206 4.144 4.350 -0.000 0.000 0.196 110 E C 1.529 178.046 176.600 -0.138 0.000 0.996 110 E CA 1.306 57.650 56.400 -0.095 0.000 0.832 110 E CB -0.294 29.344 29.700 -0.103 0.000 0.756 110 E HN 0.629 nan 8.360 nan 0.000 0.491 111 K N -0.112 120.152 120.400 -0.227 0.000 2.288 111 K HA -0.039 4.280 4.320 -0.000 0.000 0.201 111 K C 1.100 177.364 176.600 -0.559 0.000 1.048 111 K CA 0.919 56.953 56.287 -0.420 0.000 0.956 111 K CB 0.044 32.199 32.500 -0.576 0.000 0.746 111 K HN 0.369 nan 8.250 nan 0.000 0.461 112 H N -0.030 119.003 119.070 -0.062 0.000 2.674 112 H HA 0.089 4.645 4.556 -0.000 0.000 0.274 112 H C 0.211 175.515 175.328 -0.040 0.000 1.121 112 H CA -0.281 55.738 56.048 -0.049 0.000 1.132 112 H CB 0.140 29.871 29.762 -0.052 0.000 1.606 112 H HN -0.058 nan 8.280 nan 0.000 0.558 113 V N 0.247 120.170 119.914 0.015 0.000 2.788 113 V HA -0.013 4.107 4.120 -0.000 0.000 0.307 113 V C 0.884 176.982 176.094 0.006 0.000 1.069 113 V CA -0.443 61.861 62.300 0.007 0.000 1.173 113 V CB 0.446 32.259 31.823 -0.015 0.000 0.925 113 V HN 0.456 nan 8.190 nan 0.000 0.492 114 N N 2.091 120.797 118.700 0.009 0.000 2.741 114 N HA -0.142 4.598 4.740 -0.000 0.000 0.251 114 N C 0.249 175.768 175.510 0.016 0.000 1.112 114 N CA 1.482 54.536 53.050 0.007 0.000 0.750 114 N CB -1.298 37.189 38.487 -0.000 0.000 1.119 114 N HN 1.393 nan 8.380 nan 0.000 0.561 115 G N -1.485 107.333 108.800 0.030 0.000 3.085 115 G HA2 0.741 4.701 3.960 -0.000 0.000 0.264 115 G HA3 0.741 4.701 3.960 -0.000 0.000 0.264 115 G C -0.627 174.291 174.900 0.030 0.000 1.206 115 G CA 0.405 45.528 45.100 0.038 0.000 0.809 115 G HN 0.337 nan 8.290 nan 0.000 0.592 116 T N -2.460 112.105 114.554 0.018 0.000 2.906 116 T HA 0.769 5.119 4.350 -0.000 0.000 0.295 116 T C -0.540 174.106 174.700 -0.089 0.000 1.075 116 T CA -0.663 61.424 62.100 -0.021 0.000 1.005 116 T CB 1.993 70.848 68.868 -0.023 0.000 1.136 116 T HN 0.468 nan 8.240 nan 0.000 0.498 117 M N 1.930 121.463 119.600 -0.112 0.000 2.518 117 M HA 0.481 4.961 4.480 -0.000 0.000 0.300 117 M C 0.191 176.427 176.300 -0.106 0.000 1.175 117 M CA -0.875 54.316 55.300 -0.182 0.000 0.890 117 M CB 2.866 35.336 32.600 -0.218 0.000 1.710 117 M HN 0.993 nan 8.290 nan 0.000 0.453 118 T N -1.194 113.302 114.554 -0.096 0.000 2.849 118 T HA 0.426 4.776 4.350 -0.000 0.000 0.284 118 T C 0.998 175.672 174.700 -0.043 0.000 1.004 118 T CA -0.778 61.292 62.100 -0.050 0.000 1.021 118 T CB 0.773 69.626 68.868 -0.024 0.000 1.013 118 T HN 0.654 nan 8.240 nan 0.000 0.527 119 L N 0.957 122.169 121.223 -0.019 0.000 2.131 119 L HA -0.021 4.319 4.340 -0.000 0.000 0.210 119 L C 3.117 179.985 176.870 -0.003 0.000 1.092 119 L CA 1.447 56.278 54.840 -0.016 0.000 0.759 119 L CB -0.937 41.123 42.059 0.001 0.000 0.903 119 L HN 0.967 nan 8.230 nan 0.000 0.435 120 A N 0.045 122.898 122.820 0.055 0.000 1.877 120 A HA -0.236 4.084 4.320 -0.000 0.000 0.216 120 A C 2.151 179.744 177.584 0.015 0.000 1.186 120 A CA 1.756 53.881 52.037 0.147 0.000 0.620 120 A CB -0.417 18.715 19.000 0.221 0.000 0.822 120 A HN 0.441 nan 8.150 nan 0.000 0.443 121 E N -0.277 119.908 120.200 -0.024 0.000 2.110 121 E HA -0.130 4.220 4.350 -0.000 0.000 0.193 121 E C 1.919 178.433 176.600 -0.142 0.000 0.988 121 E CA 1.105 57.456 56.400 -0.081 0.000 0.804 121 E CB -0.269 29.362 29.700 -0.115 0.000 0.745 121 E HN 0.624 nan 8.360 nan 0.000 0.458 122 L N 0.491 121.632 121.223 -0.136 0.000 2.093 122 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 122 L C 2.476 179.220 176.870 -0.210 0.000 1.085 122 L CA 0.810 55.567 54.840 -0.139 0.000 0.755 122 L CB -0.217 41.783 42.059 -0.097 0.000 0.904 122 L HN 0.046 nan 8.230 nan 0.000 0.435 123 S N -0.046 115.467 115.700 -0.312 0.000 2.356 123 S HA -0.181 4.289 4.470 -0.000 0.000 0.223 123 S C 2.211 176.313 174.600 -0.829 0.000 1.032 123 S CA 1.254 59.115 58.200 -0.565 0.000 1.005 123 S CB -0.346 62.401 63.200 -0.756 0.000 0.867 123 S HN 0.498 nan 8.310 nan 0.000 0.449 124 A N 1.552 123.833 122.820 -0.899 0.000 1.902 124 A HA 0.114 4.434 4.320 -0.000 0.000 0.217 124 A C 2.348 179.785 177.584 -0.246 0.000 1.181 124 A CA 1.716 53.302 52.037 -0.751 0.000 0.623 124 A CB -1.070 17.714 19.000 -0.360 0.000 0.818 124 A HN 0.511 nan 8.150 nan 0.000 0.443 125 A N -0.111 122.627 122.820 -0.138 0.000 1.877 125 A HA 0.174 4.494 4.320 -0.000 0.000 0.216 125 A C 2.524 180.128 177.584 0.034 0.000 1.186 125 A CA 2.093 54.141 52.037 0.019 0.000 0.620 125 A CB -1.067 17.898 19.000 -0.059 0.000 0.822 125 A HN 1.045 nan 8.150 nan 0.000 0.443 126 A N -0.304 122.476 122.820 -0.067 0.000 1.883 126 A HA -0.062 4.258 4.320 -0.000 0.000 0.217 126 A C 2.210 179.782 177.584 -0.020 0.000 1.186 126 A CA 1.622 53.640 52.037 -0.032 0.000 0.624 126 A CB -0.599 18.361 19.000 -0.066 0.000 0.822 126 A HN 0.470 nan 8.150 nan 0.000 0.444 127 L N -1.341 119.820 121.223 -0.105 0.000 2.068 127 L HA -0.160 4.179 4.340 -0.000 0.000 0.204 127 L C 2.778 179.624 176.870 -0.040 0.000 1.076 127 L CA 1.391 56.192 54.840 -0.066 0.000 0.753 127 L CB -0.447 41.548 42.059 -0.106 0.000 0.910 127 L HN 0.470 nan 8.230 nan 0.000 0.439 128 Q N -1.713 118.047 119.800 -0.067 0.000 2.376 128 Q HA -0.026 4.314 4.340 -0.000 0.000 0.206 128 Q C 0.998 176.766 176.000 -0.386 0.000 0.921 128 Q CA 0.814 56.505 55.803 -0.188 0.000 0.911 128 Q CB 0.440 29.051 28.738 -0.211 0.000 1.032 128 Q HN 0.510 nan 8.270 nan 0.000 0.510 129 Y N -1.286 119.026 120.300 0.020 0.000 2.453 129 Y HA 0.243 4.793 4.550 -0.000 0.000 0.247 129 Y C 0.766 176.755 175.900 0.149 0.000 1.124 129 Y CA -0.228 57.915 58.100 0.071 0.000 1.243 129 Y CB 1.215 39.690 38.460 0.026 0.000 1.213 129 Y HN -0.176 nan 8.280 nan 0.000 0.523 130 S N 1.451 117.276 115.700 0.209 0.000 3.698 130 S HA -0.211 4.259 4.470 -0.000 0.000 0.338 130 S C -0.197 174.570 174.600 0.279 0.000 1.089 130 S CA 0.582 58.906 58.200 0.207 0.000 0.991 130 S CB -1.274 62.035 63.200 0.182 0.000 0.909 130 S HN 0.574 nan 8.310 nan 0.000 0.485 131 D N 0.780 121.284 120.400 0.174 0.000 2.401 131 D HA 0.131 4.771 4.640 -0.000 0.000 0.254 131 D C 1.193 177.538 176.300 0.075 0.000 1.192 131 D CA -0.082 53.957 54.000 0.065 0.000 0.885 131 D CB 0.409 41.195 40.800 -0.022 0.000 1.147 131 D HN 0.350 nan 8.370 nan 0.000 0.478 132 N N 2.063 120.822 118.700 0.098 0.000 2.300 132 N HA -0.086 4.654 4.740 -0.000 0.000 0.179 132 N C 1.521 177.056 175.510 0.042 0.000 1.016 132 N CA 0.708 53.811 53.050 0.089 0.000 0.876 132 N CB -0.023 38.537 38.487 0.122 0.000 0.979 132 N HN 0.421 nan 8.380 nan 0.000 0.432 133 T N 0.860 115.423 114.554 0.015 0.000 2.746 133 T HA -0.051 4.299 4.350 -0.000 0.000 0.267 133 T C 1.944 176.640 174.700 -0.005 0.000 1.039 133 T CA 1.307 63.407 62.100 0.001 0.000 1.142 133 T CB -0.264 68.596 68.868 -0.014 0.000 0.866 133 T HN 0.300 nan 8.240 nan 0.000 0.444 134 A N 1.545 124.356 122.820 -0.015 0.000 1.902 134 A HA -0.105 4.215 4.320 -0.000 0.000 0.217 134 A C 2.249 179.821 177.584 -0.020 0.000 1.181 134 A CA 1.997 54.016 52.037 -0.030 0.000 0.623 134 A CB -0.708 18.264 19.000 -0.047 0.000 0.818 134 A HN 0.435 nan 8.150 nan 0.000 0.443 135 M N 0.686 120.287 119.600 0.002 0.000 2.108 135 M HA -0.156 4.324 4.480 -0.000 0.000 0.261 135 M C 1.339 177.650 176.300 0.018 0.000 1.066 135 M CA 2.064 57.373 55.300 0.015 0.000 1.107 135 M CB -0.864 31.761 32.600 0.042 0.000 1.356 135 M HN 0.388 nan 8.290 nan 0.000 0.406 136 N N 0.193 118.904 118.700 0.020 0.000 2.223 136 N HA -0.127 4.613 4.740 -0.000 0.000 0.185 136 N C 1.496 177.012 175.510 0.010 0.000 1.016 136 N CA 1.070 54.132 53.050 0.020 0.000 0.863 136 N CB -0.327 38.172 38.487 0.020 0.000 0.983 136 N HN 0.364 nan 8.380 nan 0.000 0.429 137 K N 0.917 121.317 120.400 -0.001 0.000 2.097 137 K HA 0.054 4.373 4.320 -0.000 0.000 0.205 137 K C 2.129 178.723 176.600 -0.010 0.000 1.050 137 K CA 0.394 56.676 56.287 -0.008 0.000 0.938 137 K CB -0.534 31.954 32.500 -0.019 0.000 0.718 137 K HN 0.266 nan 8.250 nan 0.000 0.442 138 L N 0.476 121.691 121.223 -0.014 0.000 2.017 138 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 138 L C 2.444 179.315 176.870 0.002 0.000 1.073 138 L CA 1.108 55.938 54.840 -0.016 0.000 0.745 138 L CB -0.567 41.477 42.059 -0.024 0.000 0.894 138 L HN 0.044 nan 8.230 nan 0.000 0.432 139 I N 0.199 120.780 120.570 0.018 0.000 2.208 139 I HA -0.298 3.871 4.170 -0.000 0.000 0.245 139 I C 2.844 178.977 176.117 0.026 0.000 1.097 139 I CA 1.274 62.594 61.300 0.033 0.000 1.363 139 I CB -0.489 37.538 38.000 0.045 0.000 1.051 139 I HN 0.212 nan 8.210 nan 0.000 0.413 140 A N 0.218 123.048 122.820 0.018 0.000 1.902 140 A HA -0.289 4.031 4.320 -0.000 0.000 0.217 140 A C 2.241 179.831 177.584 0.011 0.000 1.181 140 A CA 1.937 53.983 52.037 0.015 0.000 0.623 140 A CB -0.640 18.366 19.000 0.010 0.000 0.818 140 A HN 0.444 nan 8.150 nan 0.000 0.443 141 Q N 0.244 120.046 119.800 0.004 0.000 2.135 141 Q HA -0.084 4.255 4.340 -0.000 0.000 0.204 141 Q C 1.509 177.511 176.000 0.004 0.000 0.981 141 Q CA 1.788 57.591 55.803 0.000 0.000 0.856 141 Q CB -0.601 28.131 28.738 -0.009 0.000 0.902 141 Q HN 0.637 nan 8.270 nan 0.000 0.425 142 L N -1.203 120.025 121.223 0.008 0.000 2.599 142 L HA 0.256 4.596 4.340 -0.000 0.000 0.230 142 L C 1.139 178.028 176.870 0.031 0.000 1.141 142 L CA 0.395 55.246 54.840 0.017 0.000 0.877 142 L CB -0.198 41.872 42.059 0.019 0.000 1.009 142 L HN 0.513 nan 8.230 nan 0.000 0.447 143 G N -0.316 108.500 108.800 0.028 0.000 2.132 143 G HA2 -0.018 3.942 3.960 -0.000 0.000 0.234 143 G HA3 -0.018 3.942 3.960 -0.000 0.000 0.234 143 G C 0.505 175.426 174.900 0.035 0.000 0.989 143 G CA -0.072 45.046 45.100 0.030 0.000 0.676 143 G HN 0.859 nan 8.290 nan 0.000 0.522 144 G N -1.777 107.047 108.800 0.039 0.000 2.479 144 G HA2 0.324 4.284 3.960 -0.000 0.000 0.686 144 G HA3 0.324 4.284 3.960 -0.000 0.000 0.686 144 G C -1.215 173.721 174.900 0.060 0.000 1.295 144 G CA 0.158 45.284 45.100 0.043 0.000 0.922 144 G HN 0.434 nan 8.290 nan 0.000 0.582 145 P HA -0.036 nan 4.420 nan 0.000 0.216 145 P C 2.057 179.421 177.300 0.107 0.000 1.150 145 P CA 2.278 65.428 63.100 0.085 0.000 0.843 145 P CB -0.093 31.643 31.700 0.060 0.000 0.787 146 G N -0.548 108.302 108.800 0.083 0.000 2.448 146 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.219 146 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.219 146 G C 1.708 176.673 174.900 0.107 0.000 1.127 146 G CA 0.829 45.983 45.100 0.090 0.000 0.766 146 G HN 0.378 nan 8.290 nan 0.000 0.552 147 G N 0.319 109.178 108.800 0.098 0.000 2.448 147 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.218 147 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.218 147 G C 1.693 176.678 174.900 0.143 0.000 1.135 147 G CA 1.052 46.213 45.100 0.103 0.000 0.784 147 G HN 0.318 nan 8.290 nan 0.000 0.543 148 V N 1.088 121.102 119.914 0.166 0.000 2.307 148 V HA -0.160 3.960 4.120 -0.000 0.000 0.245 148 V C 3.099 179.365 176.094 0.288 0.000 1.045 148 V CA 2.270 64.705 62.300 0.224 0.000 1.024 148 V CB -1.073 30.910 31.823 0.266 0.000 0.651 148 V HN 0.348 nan 8.190 nan 0.000 0.449 149 T N 0.777 115.531 114.554 0.334 0.000 2.720 149 T HA -0.188 4.162 4.350 -0.000 0.000 0.268 149 T C 2.085 176.896 174.700 0.185 0.000 1.037 149 T CA 1.697 64.000 62.100 0.338 0.000 1.144 149 T CB -0.474 68.544 68.868 0.249 0.000 0.864 149 T HN 0.571 nan 8.240 nan 0.000 0.444 150 A N 1.064 123.975 122.820 0.153 0.000 1.933 150 A HA -0.034 4.286 4.320 -0.000 0.000 0.218 150 A C 2.004 179.653 177.584 0.109 0.000 1.175 150 A CA 1.359 53.462 52.037 0.110 0.000 0.628 150 A CB -0.931 18.132 19.000 0.104 0.000 0.814 150 A HN 0.497 nan 8.150 nan 0.000 0.444 151 F N 1.135 121.088 119.950 0.005 0.000 2.134 151 F HA -0.041 4.486 4.527 -0.000 0.000 0.299 151 F C 2.476 178.237 175.800 -0.064 0.000 1.097 151 F CA 1.046 59.029 58.000 -0.028 0.000 1.264 151 F CB -0.616 38.359 39.000 -0.041 0.000 1.001 151 F HN 0.251 nan 8.300 nan 0.000 0.479 152 A N 1.241 123.909 122.820 -0.253 0.000 1.892 152 A HA -0.227 4.092 4.320 -0.000 0.000 0.218 152 A C 2.344 179.774 177.584 -0.256 0.000 1.188 152 A CA 1.846 53.658 52.037 -0.374 0.000 0.631 152 A CB -0.713 18.124 19.000 -0.271 0.000 0.822 152 A HN 0.372 nan 8.150 nan 0.000 0.447 153 R N -0.455 119.979 120.500 -0.110 0.000 2.096 153 R HA -0.075 4.265 4.340 -0.000 0.000 0.235 153 R C 2.337 178.569 176.300 -0.115 0.000 1.127 153 R CA 1.395 57.452 56.100 -0.071 0.000 0.968 153 R CB -1.276 29.018 30.300 -0.009 0.000 0.861 153 R HN 0.552 nan 8.270 nan 0.000 0.440 154 A N 1.602 124.331 122.820 -0.152 0.000 2.070 154 A HA -0.083 4.237 4.320 -0.000 0.000 0.220 154 A C 1.977 179.437 177.584 -0.206 0.000 1.159 154 A CA 1.183 53.137 52.037 -0.139 0.000 0.656 154 A CB -0.492 18.460 19.000 -0.080 0.000 0.800 154 A HN 0.460 nan 8.150 nan 0.000 0.453 155 I N -5.468 114.890 120.570 -0.354 0.000 3.904 155 I HA 0.550 4.720 4.170 -0.000 0.000 0.333 155 I C 0.985 176.990 176.117 -0.187 0.000 1.361 155 I CA 0.467 61.587 61.300 -0.301 0.000 1.116 155 I CB 0.055 37.767 38.000 -0.481 0.000 1.028 155 I HN 0.268 nan 8.210 nan 0.000 0.398 156 G N 1.370 110.083 108.800 -0.144 0.000 2.159 156 G HA2 -0.258 3.701 3.960 -0.000 0.000 0.227 156 G HA3 -0.258 3.701 3.960 -0.000 0.000 0.227 156 G C -0.248 174.613 174.900 -0.065 0.000 0.986 156 G CA 0.187 45.238 45.100 -0.081 0.000 0.651 156 G HN 0.554 nan 8.290 nan 0.000 0.523 157 D N 0.804 121.153 120.400 -0.085 0.000 2.396 157 D HA 0.408 5.048 4.640 -0.000 0.000 0.225 157 D C 1.126 177.431 176.300 0.008 0.000 1.121 157 D CA -0.333 53.647 54.000 -0.033 0.000 0.853 157 D CB 0.504 41.272 40.800 -0.053 0.000 1.043 157 D HN 0.469 nan 8.370 nan 0.000 0.500 158 E N 1.579 121.791 120.200 0.021 0.000 2.479 158 E HA 0.040 4.389 4.350 -0.000 0.000 0.193 158 E C 0.682 177.312 176.600 0.050 0.000 1.049 158 E CA 0.198 56.616 56.400 0.030 0.000 0.870 158 E CB 0.752 30.460 29.700 0.013 0.000 0.944 158 E HN 0.384 nan 8.360 nan 0.000 0.492 159 T N 0.284 114.884 114.554 0.076 0.000 3.071 159 T HA 0.047 4.396 4.350 -0.000 0.000 0.239 159 T C 0.304 175.066 174.700 0.104 0.000 0.997 159 T CA -0.391 61.750 62.100 0.069 0.000 1.134 159 T CB -0.034 68.868 68.868 0.056 0.000 0.928 159 T HN 0.107 nan 8.240 nan 0.000 0.453 160 F N 5.127 125.078 119.950 0.001 0.000 2.642 160 F HA 0.155 4.682 4.527 -0.000 0.000 0.371 160 F C 0.574 176.384 175.800 0.016 0.000 1.120 160 F CA -0.251 57.758 58.000 0.015 0.000 1.331 160 F CB 0.416 39.435 39.000 0.031 0.000 1.044 160 F HN 0.071 nan 8.300 nan 0.000 0.594 161 R N 5.991 126.186 120.500 -0.508 0.000 2.548 161 R HA 0.657 4.997 4.340 -0.000 0.000 0.280 161 R C -2.390 173.548 176.300 -0.603 0.000 1.061 161 R CA -1.221 54.669 56.100 -0.349 0.000 0.915 161 R CB 1.378 31.595 30.300 -0.139 0.000 1.210 161 R HN 0.654 nan 8.270 nan 0.000 0.442 162 L N 2.609 123.654 121.223 -0.297 0.000 2.313 162 L HA 0.407 4.747 4.340 -0.000 0.000 0.283 162 L C -0.260 176.595 176.870 -0.026 0.000 1.013 162 L CA 0.145 54.903 54.840 -0.137 0.000 0.816 162 L CB 1.634 43.743 42.059 0.083 0.000 1.236 162 L HN 0.822 nan 8.230 nan 0.000 0.419 163 D N 3.417 123.795 120.400 -0.037 0.000 2.470 163 D HA 0.177 4.817 4.640 -0.000 0.000 0.238 163 D C 0.227 176.530 176.300 0.004 0.000 1.054 163 D CA 0.249 54.241 54.000 -0.014 0.000 0.896 163 D CB 1.033 41.814 40.800 -0.031 0.000 1.118 163 D HN 0.431 nan 8.370 nan 0.000 0.497 164 R N 0.519 121.022 120.500 0.006 0.000 2.867 164 R HA 0.391 4.731 4.340 -0.000 0.000 0.268 164 R C -0.025 176.292 176.300 0.029 0.000 1.014 164 R CA -0.520 55.590 56.100 0.016 0.000 0.946 164 R CB 1.958 32.265 30.300 0.011 0.000 1.208 164 R HN -0.056 nan 8.270 nan 0.000 0.477 165 T N -1.634 112.938 114.554 0.031 0.000 2.810 165 T HA 0.270 4.620 4.350 -0.000 0.000 0.277 165 T C 0.154 174.878 174.700 0.039 0.000 0.973 165 T CA -0.933 61.189 62.100 0.037 0.000 0.949 165 T CB 0.765 69.652 68.868 0.032 0.000 1.075 165 T HN 0.242 nan 8.240 nan 0.000 0.537 166 E N 2.182 122.409 120.200 0.045 0.000 2.338 166 E HA 0.195 4.544 4.350 -0.000 0.000 0.272 166 E C -1.553 175.073 176.600 0.044 0.000 1.029 166 E CA -2.039 54.390 56.400 0.050 0.000 0.872 166 E CB 1.209 30.945 29.700 0.060 0.000 1.015 166 E HN 0.521 nan 8.360 nan 0.000 0.417 167 P HA 0.010 nan 4.420 nan 0.000 0.267 167 P C 0.920 178.245 177.300 0.041 0.000 1.289 167 P CA 0.436 63.565 63.100 0.048 0.000 0.866 167 P CB 0.203 31.932 31.700 0.048 0.000 1.309 168 T N -1.414 113.161 114.554 0.035 0.000 3.072 168 T HA -0.088 4.262 4.350 -0.000 0.000 0.266 168 T C 1.681 176.399 174.700 0.030 0.000 1.127 168 T CA 0.587 62.706 62.100 0.031 0.000 1.107 168 T CB -1.234 67.649 68.868 0.024 0.000 0.910 168 T HN 0.059 nan 8.240 nan 0.000 0.513 169 L N -0.157 121.085 121.223 0.032 0.000 2.549 169 L HA 0.249 4.589 4.340 -0.000 0.000 0.230 169 L C 1.385 178.277 176.870 0.037 0.000 1.162 169 L CA 1.158 56.014 54.840 0.027 0.000 0.834 169 L CB -1.095 40.982 42.059 0.030 0.000 0.947 169 L HN 0.086 nan 8.230 nan 0.000 0.452 170 N N 0.001 118.729 118.700 0.047 0.000 2.268 170 N HA 0.001 4.741 4.740 -0.000 0.000 0.204 170 N C 1.435 176.987 175.510 0.071 0.000 1.124 170 N CA 0.939 54.025 53.050 0.059 0.000 0.838 170 N CB 0.069 38.589 38.487 0.056 0.000 0.994 170 N HN 0.661 nan 8.380 nan 0.000 0.489 171 T N -1.496 113.097 114.554 0.065 0.000 2.915 171 T HA -0.000 4.349 4.350 -0.000 0.000 0.269 171 T C 1.267 176.056 174.700 0.149 0.000 1.071 171 T CA 0.864 63.022 62.100 0.095 0.000 1.132 171 T CB -0.185 68.726 68.868 0.072 0.000 0.878 171 T HN 0.215 nan 8.240 nan 0.000 0.479 172 A N 0.737 123.604 122.820 0.080 0.000 2.822 172 A HA -0.127 4.193 4.320 -0.000 0.000 0.287 172 A C 0.313 177.823 177.584 -0.123 0.000 1.479 172 A CA 0.612 52.673 52.037 0.040 0.000 0.779 172 A CB -2.757 16.322 19.000 0.131 0.000 1.022 172 A HN 0.741 nan 8.150 nan 0.000 0.532 173 I N 0.553 121.039 120.570 -0.140 0.000 2.471 173 I HA 0.228 4.398 4.170 -0.000 0.000 0.286 173 I C -1.721 174.165 176.117 -0.385 0.000 1.079 173 I CA -1.889 59.221 61.300 -0.316 0.000 1.398 173 I CB 0.569 38.508 38.000 -0.101 0.000 1.403 173 I HN 0.116 nan 8.210 nan 0.000 0.530 174 P HA 0.034 nan 4.420 nan 0.000 0.262 174 P C 0.826 177.984 177.300 -0.237 0.000 1.182 174 P CA 0.648 63.525 63.100 -0.371 0.000 0.761 174 P CB 0.582 32.065 31.700 -0.362 0.000 0.795 175 G N 2.074 110.748 108.800 -0.209 0.000 2.199 175 G HA2 -0.231 3.728 3.960 -0.000 0.000 0.254 175 G HA3 -0.231 3.728 3.960 -0.000 0.000 0.254 175 G C 0.149 174.969 174.900 -0.134 0.000 0.982 175 G CA 0.028 45.032 45.100 -0.159 0.000 0.632 175 G HN 0.643 nan 8.290 nan 0.000 0.529 176 D N 1.351 121.668 120.400 -0.138 0.000 2.325 176 D HA 0.438 5.078 4.640 -0.000 0.000 0.251 176 D C -0.229 176.007 176.300 -0.107 0.000 1.196 176 D CA -1.706 52.230 54.000 -0.106 0.000 0.866 176 D CB 1.418 42.163 40.800 -0.093 0.000 1.101 176 D HN 0.195 nan 8.370 nan 0.000 0.476 177 P HA 0.010 nan 4.420 nan 0.000 0.241 177 P C 0.107 177.350 177.300 -0.095 0.000 1.191 177 P CA 0.037 63.079 63.100 -0.097 0.000 0.771 177 P CB 0.391 32.042 31.700 -0.082 0.000 0.929 178 R N 1.788 122.239 120.500 -0.081 0.000 2.570 178 R HA 0.014 4.354 4.340 -0.000 0.000 0.277 178 R C 0.266 176.509 176.300 -0.096 0.000 1.039 178 R CA 0.244 56.296 56.100 -0.079 0.000 1.065 178 R CB -0.373 29.895 30.300 -0.053 0.000 0.964 178 R HN 0.132 nan 8.270 nan 0.000 0.428 179 D N 0.379 120.701 120.400 -0.131 0.000 2.723 179 D HA -0.155 4.485 4.640 -0.000 0.000 0.236 179 D C -0.204 175.999 176.300 -0.161 0.000 1.138 179 D CA 1.721 55.627 54.000 -0.158 0.000 0.676 179 D CB -1.054 39.701 40.800 -0.075 0.000 1.069 179 D HN 0.740 nan 8.370 nan 0.000 0.430 180 T N -3.820 110.615 114.554 -0.198 0.000 2.930 180 T HA 0.742 5.092 4.350 -0.000 0.000 0.290 180 T C 0.011 174.589 174.700 -0.203 0.000 1.052 180 T CA -0.478 61.522 62.100 -0.167 0.000 1.017 180 T CB 3.538 72.326 68.868 -0.135 0.000 1.137 180 T HN 0.036 nan 8.240 nan 0.000 0.511 181 T N 0.056 114.518 114.554 -0.153 0.000 2.681 181 T HA 0.714 5.064 4.350 -0.000 0.000 0.296 181 T C -0.862 173.779 174.700 -0.098 0.000 1.157 181 T CA -0.266 61.782 62.100 -0.086 0.000 1.025 181 T CB 1.420 70.308 68.868 0.033 0.000 1.441 181 T HN 1.209 nan 8.240 nan 0.000 0.504 182 T N 0.409 114.943 114.554 -0.033 0.000 2.929 182 T HA 0.558 4.907 4.350 -0.000 0.000 0.284 182 T C -2.092 172.603 174.700 -0.009 0.000 1.014 182 T CA -1.720 60.380 62.100 0.001 0.000 1.051 182 T CB 1.266 70.152 68.868 0.030 0.000 1.028 182 T HN 0.267 nan 8.240 nan 0.000 0.485 183 P HA -0.095 nan 4.420 nan 0.000 0.215 183 P C 1.673 179.029 177.300 0.093 0.000 1.153 183 P CA 0.885 64.037 63.100 0.087 0.000 0.853 183 P CB 0.071 31.820 31.700 0.082 0.000 0.788 184 R N -0.118 120.423 120.500 0.068 0.000 2.083 184 R HA -0.143 4.197 4.340 -0.000 0.000 0.237 184 R C 2.083 178.416 176.300 0.054 0.000 1.137 184 R CA 1.898 58.030 56.100 0.054 0.000 0.951 184 R CB -0.897 29.427 30.300 0.041 0.000 0.851 184 R HN 0.077 nan 8.270 nan 0.000 0.434 185 A N 0.581 123.435 122.820 0.057 0.000 1.898 185 A HA -0.185 4.135 4.320 -0.000 0.000 0.216 185 A C 2.066 179.699 177.584 0.082 0.000 1.181 185 A CA 1.502 53.576 52.037 0.061 0.000 0.620 185 A CB -0.423 18.618 19.000 0.068 0.000 0.819 185 A HN 0.421 nan 8.150 nan 0.000 0.442 186 M N -0.047 119.623 119.600 0.117 0.000 2.200 186 M HA 0.093 4.572 4.480 -0.000 0.000 0.265 186 M C 2.116 178.483 176.300 0.112 0.000 1.066 186 M CA 1.434 56.828 55.300 0.157 0.000 1.127 186 M CB -0.523 32.235 32.600 0.265 0.000 1.379 186 M HN 0.369 nan 8.290 nan 0.000 0.420 187 A N -0.425 122.451 122.820 0.094 0.000 1.877 187 A HA -0.257 4.063 4.320 -0.000 0.000 0.216 187 A C 2.140 179.740 177.584 0.026 0.000 1.186 187 A CA 2.018 54.086 52.037 0.052 0.000 0.620 187 A CB -1.001 18.024 19.000 0.042 0.000 0.822 187 A HN 0.707 nan 8.150 nan 0.000 0.443 188 Q N -0.826 118.990 119.800 0.026 0.000 2.050 188 Q HA -0.172 4.168 4.340 -0.000 0.000 0.202 188 Q C 1.992 177.993 176.000 0.001 0.000 0.980 188 Q CA 2.194 58.002 55.803 0.009 0.000 0.840 188 Q CB -0.370 28.373 28.738 0.009 0.000 0.898 188 Q HN 0.551 nan 8.270 nan 0.000 0.424 189 T N 1.487 116.046 114.554 0.010 0.000 2.746 189 T HA -0.138 4.212 4.350 -0.000 0.000 0.267 189 T C 1.706 176.409 174.700 0.005 0.000 1.039 189 T CA 1.153 63.248 62.100 -0.008 0.000 1.142 189 T CB -0.249 68.611 68.868 -0.014 0.000 0.866 189 T HN 0.230 nan 8.240 nan 0.000 0.444 190 L N 1.376 122.614 121.223 0.024 0.000 2.083 190 L HA 0.038 4.378 4.340 -0.000 0.000 0.209 190 L C 2.500 179.367 176.870 -0.004 0.000 1.083 190 L CA 1.664 56.518 54.840 0.023 0.000 0.752 190 L CB -0.533 41.544 42.059 0.030 0.000 0.899 190 L HN 0.082 nan 8.230 nan 0.000 0.433 191 R N -1.203 119.285 120.500 -0.021 0.000 2.083 191 R HA -0.203 4.137 4.340 -0.000 0.000 0.237 191 R C 2.202 178.479 176.300 -0.038 0.000 1.137 191 R CA 1.648 57.722 56.100 -0.043 0.000 0.951 191 R CB -0.158 30.116 30.300 -0.043 0.000 0.851 191 R HN 0.384 nan 8.270 nan 0.000 0.434 192 Q N 0.583 120.367 119.800 -0.027 0.000 2.124 192 Q HA -0.123 4.217 4.340 -0.000 0.000 0.202 192 Q C 2.183 178.168 176.000 -0.025 0.000 0.977 192 Q CA 1.336 57.121 55.803 -0.029 0.000 0.850 192 Q CB -0.278 28.444 28.738 -0.027 0.000 0.901 192 Q HN 0.430 nan 8.270 nan 0.000 0.429 193 L N -0.090 121.135 121.223 0.003 0.000 2.072 193 L HA -0.118 4.222 4.340 -0.000 0.000 0.205 193 L C 2.242 179.126 176.870 0.023 0.000 1.079 193 L CA 1.738 56.601 54.840 0.038 0.000 0.752 193 L CB -0.497 41.609 42.059 0.077 0.000 0.906 193 L HN 0.334 nan 8.230 nan 0.000 0.436 194 T N -4.195 110.367 114.554 0.013 0.000 3.023 194 T HA 0.163 4.513 4.350 -0.000 0.000 0.249 194 T C 1.509 176.219 174.700 0.018 0.000 1.050 194 T CA 0.124 62.246 62.100 0.036 0.000 1.088 194 T CB 0.202 69.105 68.868 0.058 0.000 0.946 194 T HN 0.172 nan 8.240 nan 0.000 0.480 195 L N -0.155 121.043 121.223 -0.040 0.000 2.803 195 L HA 0.511 4.851 4.340 -0.000 0.000 0.246 195 L C 1.669 178.445 176.870 -0.156 0.000 1.100 195 L CA -0.070 54.734 54.840 -0.061 0.000 0.919 195 L CB 0.243 42.262 42.059 -0.067 0.000 1.285 195 L HN 0.396 nan 8.230 nan 0.000 0.522 196 G N -1.560 107.125 108.800 -0.192 0.000 2.849 196 G HA2 0.243 4.203 3.960 -0.000 0.000 0.174 196 G HA3 0.243 4.203 3.960 -0.000 0.000 0.174 196 G C -0.098 174.473 174.900 -0.550 0.000 1.370 196 G CA -0.238 44.689 45.100 -0.287 0.000 1.040 196 G HN 0.161 nan 8.290 nan 0.000 0.582 197 H N -0.166 118.914 119.070 0.015 0.000 2.510 197 H HA 0.344 4.900 4.556 -0.000 0.000 0.266 197 H C 1.782 177.123 175.328 0.021 0.000 1.146 197 H CA 0.263 56.322 56.048 0.018 0.000 0.993 197 H CB 0.704 30.473 29.762 0.012 0.000 1.727 197 H HN 0.433 nan 8.280 nan 0.000 0.590 198 A N 0.735 123.590 122.820 0.059 0.000 1.972 198 A HA 0.007 4.327 4.320 -0.000 0.000 0.219 198 A C 1.136 178.787 177.584 0.112 0.000 1.169 198 A CA 0.846 52.919 52.037 0.059 0.000 0.635 198 A CB -0.006 19.006 19.000 0.020 0.000 0.810 198 A HN 0.214 nan 8.150 nan 0.000 0.446 199 L N -1.718 119.566 121.223 0.102 0.000 2.322 199 L HA 0.580 4.920 4.340 -0.000 0.000 0.269 199 L C 0.980 177.903 176.870 0.089 0.000 1.012 199 L CA -0.912 53.991 54.840 0.106 0.000 0.815 199 L CB 1.408 43.517 42.059 0.084 0.000 1.295 199 L HN 0.252 nan 8.230 nan 0.000 0.438 200 G N -0.135 108.710 108.800 0.075 0.000 2.664 200 G HA2 0.037 3.997 3.960 -0.000 0.000 0.242 200 G HA3 0.037 3.997 3.960 -0.000 0.000 0.242 200 G C 0.616 175.545 174.900 0.048 0.000 1.225 200 G CA -0.093 45.047 45.100 0.066 0.000 0.849 200 G HN 0.783 nan 8.290 nan 0.000 0.581 201 E N 0.014 120.246 120.200 0.053 0.000 2.077 201 E HA -0.127 4.223 4.350 -0.000 0.000 0.193 201 E C 2.498 179.093 176.600 -0.009 0.000 0.989 201 E CA 2.102 58.521 56.400 0.032 0.000 0.800 201 E CB -0.580 29.147 29.700 0.045 0.000 0.746 201 E HN 0.418 nan 8.360 nan 0.000 0.452 202 T N 0.523 115.066 114.554 -0.018 0.000 2.788 202 T HA -0.160 4.190 4.350 -0.000 0.000 0.268 202 T C 1.667 176.317 174.700 -0.083 0.000 1.044 202 T CA 1.615 63.684 62.100 -0.051 0.000 1.139 202 T CB -0.220 68.621 68.868 -0.046 0.000 0.867 202 T HN 0.200 nan 8.240 nan 0.000 0.454 203 Q N 0.505 120.271 119.800 -0.057 0.000 2.083 203 Q HA 0.101 4.441 4.340 -0.000 0.000 0.198 203 Q C 2.364 178.323 176.000 -0.069 0.000 0.969 203 Q CA 0.947 56.708 55.803 -0.071 0.000 0.838 203 Q CB -0.249 28.477 28.738 -0.020 0.000 0.900 203 Q HN 0.352 nan 8.270 nan 0.000 0.436 204 R N 0.284 120.764 120.500 -0.033 0.000 2.083 204 R HA -0.174 4.166 4.340 -0.000 0.000 0.237 204 R C 1.995 178.266 176.300 -0.048 0.000 1.137 204 R CA 1.596 57.682 56.100 -0.023 0.000 0.951 204 R CB -0.380 29.905 30.300 -0.025 0.000 0.851 204 R HN 0.307 nan 8.270 nan 0.000 0.434 205 A N 0.550 123.326 122.820 -0.073 0.000 1.933 205 A HA -0.238 4.082 4.320 -0.000 0.000 0.218 205 A C 2.063 179.537 177.584 -0.182 0.000 1.175 205 A CA 1.643 53.620 52.037 -0.100 0.000 0.628 205 A CB -0.552 18.390 19.000 -0.097 0.000 0.814 205 A HN 0.478 nan 8.150 nan 0.000 0.444 206 Q N -0.559 119.076 119.800 -0.274 0.000 2.084 206 Q HA -0.132 4.208 4.340 -0.000 0.000 0.202 206 Q C 1.846 177.490 176.000 -0.593 0.000 0.978 206 Q CA 1.777 57.245 55.803 -0.559 0.000 0.844 206 Q CB -0.527 27.797 28.738 -0.690 0.000 0.898 206 Q HN 0.510 nan 8.270 nan 0.000 0.426 207 L N -0.621 120.454 121.223 -0.246 0.000 2.046 207 L HA -0.110 4.230 4.340 -0.000 0.000 0.208 207 L C 2.104 179.028 176.870 0.089 0.000 1.077 207 L CA 1.559 56.425 54.840 0.042 0.000 0.747 207 L CB -0.740 41.382 42.059 0.105 0.000 0.896 207 L HN 0.164 nan 8.230 nan 0.000 0.432 208 V N -0.721 119.214 119.914 0.034 0.000 2.295 208 V HA -0.307 3.812 4.120 -0.000 0.000 0.246 208 V C 2.488 178.610 176.094 0.047 0.000 1.049 208 V CA 2.217 64.573 62.300 0.092 0.000 1.024 208 V CB -1.026 30.856 31.823 0.099 0.000 0.648 208 V HN 0.550 nan 8.190 nan 0.000 0.447 209 T N -1.189 113.328 114.554 -0.062 0.000 2.665 209 T HA -0.240 4.110 4.350 -0.000 0.000 0.268 209 T C 1.572 176.314 174.700 0.071 0.000 1.035 209 T CA 1.859 63.917 62.100 -0.069 0.000 1.151 209 T CB -0.339 68.413 68.868 -0.194 0.000 0.862 209 T HN 0.507 nan 8.240 nan 0.000 0.438 210 W N 1.297 122.609 121.300 0.020 0.000 2.355 210 W HA 0.093 4.753 4.660 -0.000 0.000 0.309 210 W C 2.165 178.698 176.519 0.024 0.000 1.206 210 W CA 0.241 57.599 57.345 0.023 0.000 1.284 210 W CB -1.365 28.112 29.460 0.027 0.000 1.145 210 W HN 0.284 nan 8.180 nan 0.000 0.502 211 L N 0.198 121.587 121.223 0.277 0.000 2.083 211 L HA -0.222 4.118 4.340 -0.000 0.000 0.209 211 L C 2.345 179.300 176.870 0.142 0.000 1.083 211 L CA 1.447 56.397 54.840 0.183 0.000 0.752 211 L CB -0.837 41.330 42.059 0.180 0.000 0.899 211 L HN -0.090 nan 8.230 nan 0.000 0.433 212 K N -0.161 120.320 120.400 0.135 0.000 2.283 212 K HA -0.060 4.260 4.320 -0.000 0.000 0.202 212 K C 1.758 178.398 176.600 0.067 0.000 1.048 212 K CA 1.019 57.363 56.287 0.095 0.000 0.948 212 K CB -0.215 32.308 32.500 0.039 0.000 0.742 212 K HN 0.375 nan 8.250 nan 0.000 0.458 213 G N 1.039 109.887 108.800 0.080 0.000 3.233 213 G HA2 -0.095 3.864 3.960 -0.000 0.000 0.227 213 G HA3 -0.095 3.864 3.960 -0.000 0.000 0.227 213 G C 0.131 175.030 174.900 -0.002 0.000 1.175 213 G CA -0.420 44.712 45.100 0.053 0.000 0.781 213 G HN 0.149 nan 8.290 nan 0.000 0.542 214 N N 1.001 119.701 118.700 0.001 0.000 2.353 214 N HA 0.011 4.751 4.740 -0.000 0.000 0.248 214 N C 1.757 177.200 175.510 -0.112 0.000 1.240 214 N CA 1.016 54.027 53.050 -0.065 0.000 0.862 214 N CB 1.092 39.570 38.487 -0.016 0.000 1.086 214 N HN 0.068 nan 8.380 nan 0.000 0.453 215 T N -1.969 112.455 114.554 -0.217 0.000 3.044 215 T HA -0.016 4.334 4.350 -0.000 0.000 0.250 215 T C 1.296 175.938 174.700 -0.097 0.000 1.081 215 T CA 0.888 62.874 62.100 -0.189 0.000 1.040 215 T CB -0.444 68.220 68.868 -0.340 0.000 0.962 215 T HN 0.565 nan 8.240 nan 0.000 0.506 216 T N -2.175 112.333 114.554 -0.076 0.000 3.069 216 T HA 0.396 4.746 4.350 -0.000 0.000 0.252 216 T C 1.813 176.498 174.700 -0.025 0.000 1.053 216 T CA 0.314 62.393 62.100 -0.035 0.000 0.964 216 T CB 0.040 68.896 68.868 -0.019 0.000 1.005 216 T HN 0.363 nan 8.240 nan 0.000 0.532 217 G N 0.349 109.135 108.800 -0.023 0.000 3.126 217 G HA2 0.452 4.412 3.960 -0.000 0.000 0.224 217 G HA3 0.452 4.412 3.960 -0.000 0.000 0.224 217 G C 1.465 176.357 174.900 -0.014 0.000 1.142 217 G CA 0.254 45.344 45.100 -0.016 0.000 0.759 217 G HN 0.586 nan 8.290 nan 0.000 0.550 218 A N 0.691 123.503 122.820 -0.014 0.000 2.121 218 A HA 0.445 4.765 4.320 -0.000 0.000 0.218 218 A C 2.360 179.931 177.584 -0.021 0.000 1.154 218 A CA 1.663 53.692 52.037 -0.013 0.000 0.679 218 A CB -0.136 18.857 19.000 -0.010 0.000 0.795 218 A HN 0.585 nan 8.150 nan 0.000 0.458 219 A N -1.267 121.539 122.820 -0.024 0.000 2.308 219 A HA 0.456 4.775 4.320 -0.000 0.000 0.217 219 A C 1.593 179.153 177.584 -0.040 0.000 1.216 219 A CA 0.849 52.868 52.037 -0.031 0.000 0.864 219 A CB -0.035 18.949 19.000 -0.026 0.000 0.902 219 A HN 0.380 nan 8.150 nan 0.000 0.499 220 S N -0.784 114.892 115.700 -0.038 0.000 4.213 220 S HA 0.345 4.815 4.470 -0.000 0.000 0.205 220 S C 1.459 176.028 174.600 -0.052 0.000 1.008 220 S CA -0.087 58.084 58.200 -0.048 0.000 1.742 220 S CB -0.411 62.763 63.200 -0.045 0.000 0.754 220 S HN 0.283 nan 8.310 nan 0.000 0.715 221 I N 1.689 122.229 120.570 -0.049 0.000 2.185 221 I HA -0.258 3.911 4.170 -0.000 0.000 0.246 221 I C 2.561 178.659 176.117 -0.032 0.000 1.088 221 I CA 1.512 62.787 61.300 -0.042 0.000 1.347 221 I CB -0.314 37.668 38.000 -0.030 0.000 1.041 221 I HN 0.340 nan 8.210 nan 0.000 0.415 222 R N 0.395 120.885 120.500 -0.016 0.000 2.148 222 R HA -0.070 4.270 4.340 -0.000 0.000 0.227 222 R C 2.336 178.612 176.300 -0.040 0.000 1.103 222 R CA 1.098 57.194 56.100 -0.007 0.000 0.983 222 R CB -0.364 29.947 30.300 0.018 0.000 0.874 222 R HN 0.375 nan 8.270 nan 0.000 0.451 223 A N 0.501 123.292 122.820 -0.049 0.000 2.070 223 A HA -0.053 4.266 4.320 -0.000 0.000 0.220 223 A C 2.065 179.596 177.584 -0.089 0.000 1.159 223 A CA 1.534 53.533 52.037 -0.063 0.000 0.656 223 A CB -0.504 18.462 19.000 -0.057 0.000 0.800 223 A HN 0.438 nan 8.150 nan 0.000 0.453 224 G N -1.075 107.667 108.800 -0.097 0.000 3.042 224 G HA2 0.408 4.368 3.960 -0.000 0.000 0.212 224 G HA3 0.408 4.368 3.960 -0.000 0.000 0.212 224 G C 0.336 175.122 174.900 -0.190 0.000 1.166 224 G CA -0.189 44.837 45.100 -0.125 0.000 0.767 224 G HN 0.369 nan 8.290 nan 0.000 0.546 225 L N 0.437 121.529 121.223 -0.219 0.000 2.334 225 L HA 0.424 4.764 4.340 -0.000 0.000 0.272 225 L C -2.251 174.327 176.870 -0.488 0.000 1.020 225 L CA -2.307 52.284 54.840 -0.416 0.000 0.812 225 L CB 1.800 43.720 42.059 -0.232 0.000 1.264 225 L HN -0.188 nan 8.230 nan 0.000 0.439 226 P HA 0.042 nan 4.420 nan 0.000 0.267 226 P C 0.437 177.543 177.300 -0.324 0.000 1.200 226 P CA -0.040 62.705 63.100 -0.592 0.000 0.772 226 P CB 0.539 31.743 31.700 -0.827 0.000 0.855 227 T N -0.207 114.263 114.554 -0.140 0.000 2.915 227 T HA -0.117 4.233 4.350 -0.000 0.000 0.269 227 T C 1.699 176.432 174.700 0.056 0.000 1.071 227 T CA 1.698 63.778 62.100 -0.032 0.000 1.132 227 T CB -0.509 68.346 68.868 -0.021 0.000 0.878 227 T HN 0.591 nan 8.240 nan 0.000 0.479 228 S N -0.436 115.322 115.700 0.096 0.000 2.474 228 S HA -0.048 4.422 4.470 -0.000 0.000 0.235 228 S C 0.319 175.133 174.600 0.355 0.000 0.997 228 S CA -0.055 58.267 58.200 0.203 0.000 0.949 228 S CB -0.484 62.850 63.200 0.223 0.000 0.766 228 S HN 0.408 nan 8.310 nan 0.000 0.517 229 W N 3.427 124.752 121.300 0.042 0.000 2.218 229 W HA 0.518 5.178 4.660 -0.000 0.000 0.326 229 W C 0.799 177.370 176.519 0.087 0.000 1.276 229 W CA -1.209 56.178 57.345 0.070 0.000 1.210 229 W CB -0.015 29.481 29.460 0.059 0.000 1.143 229 W HN 0.152 nan 8.180 nan 0.000 0.563 230 T N -0.047 114.708 114.554 0.335 0.000 2.902 230 T HA 0.895 5.245 4.350 -0.000 0.000 0.283 230 T C -0.478 174.460 174.700 0.396 0.000 1.009 230 T CA -0.650 61.611 62.100 0.268 0.000 1.051 230 T CB 1.932 70.883 68.868 0.138 0.000 0.999 230 T HN 0.688 nan 8.240 nan 0.000 0.474 231 A N 1.290 124.306 122.820 0.327 0.000 2.606 231 A HA 0.921 5.241 4.320 -0.000 0.000 0.293 231 A C -0.204 177.552 177.584 0.288 0.000 1.082 231 A CA -0.647 51.601 52.037 0.352 0.000 0.685 231 A CB 1.460 20.592 19.000 0.220 0.000 1.284 231 A HN 1.415 nan 8.150 nan 0.000 0.408 232 G N 0.235 109.218 108.800 0.306 0.000 2.481 232 G HA2 0.717 4.677 3.960 -0.000 0.000 0.315 232 G HA3 0.717 4.677 3.960 -0.000 0.000 0.315 232 G C -1.466 173.512 174.900 0.130 0.000 1.231 232 G CA 0.017 45.240 45.100 0.204 0.000 0.968 232 G HN 1.075 nan 8.290 nan 0.000 0.482 233 D N -0.537 119.917 120.400 0.089 0.000 2.622 233 D HA 0.512 5.152 4.640 -0.000 0.000 0.255 233 D C -1.457 174.867 176.300 0.041 0.000 1.246 233 D CA -0.815 53.215 54.000 0.051 0.000 0.795 233 D CB 2.583 43.399 40.800 0.026 0.000 1.369 233 D HN 0.342 nan 8.370 nan 0.000 0.425 234 K N 0.637 121.051 120.400 0.023 0.000 2.507 234 K HA 0.413 4.733 4.320 -0.000 0.000 0.252 234 K C -0.661 175.933 176.600 -0.009 0.000 0.943 234 K CA -0.329 55.969 56.287 0.019 0.000 0.808 234 K CB 1.506 34.032 32.500 0.043 0.000 1.142 234 K HN 0.582 nan 8.250 nan 0.000 0.426 235 T N 0.008 114.556 114.554 -0.011 0.000 2.816 235 T HA 0.810 5.160 4.350 -0.000 0.000 0.282 235 T C 0.411 175.107 174.700 -0.008 0.000 0.993 235 T CA -0.523 61.562 62.100 -0.025 0.000 0.994 235 T CB 1.476 70.331 68.868 -0.021 0.000 1.025 235 T HN 0.589 nan 8.240 nan 0.000 0.529 236 G N -0.483 108.311 108.800 -0.010 0.000 2.704 236 G HA2 0.579 4.538 3.960 -0.000 0.000 0.293 236 G HA3 0.579 4.538 3.960 -0.000 0.000 0.293 236 G C -1.449 173.467 174.900 0.028 0.000 1.421 236 G CA -0.831 44.282 45.100 0.022 0.000 0.870 236 G HN 0.818 nan 8.290 nan 0.000 0.492 237 S N -1.451 114.268 115.700 0.032 0.000 2.546 237 S HA 0.931 5.401 4.470 -0.000 0.000 0.274 237 S C -0.003 174.623 174.600 0.043 0.000 1.121 237 S CA -0.072 58.148 58.200 0.033 0.000 0.887 237 S CB 2.075 65.272 63.200 -0.005 0.000 1.094 237 S HN 1.565 nan 8.310 nan 0.000 0.474 241 Y N 0.705 120.997 120.300 -0.013 0.000 3.825 241 Y HA -0.121 4.429 4.550 -0.000 0.000 0.221 241 Y C 1.306 177.183 175.900 -0.037 0.000 1.195 241 Y CA 1.446 59.528 58.100 -0.030 0.000 1.699 241 Y CB -1.678 36.756 38.460 -0.043 0.000 1.531 241 Y HN 0.818 nan 8.280 nan 0.000 0.640 242 G N -0.114 108.718 108.800 0.053 0.000 2.258 242 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.274 242 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.274 242 G C 0.223 175.174 174.900 0.085 0.000 1.021 242 G CA 0.509 45.645 45.100 0.060 0.000 0.798 242 G HN 0.557 nan 8.290 nan 0.000 0.507 243 T N 1.298 115.911 114.554 0.097 0.000 2.853 243 T HA 0.468 4.818 4.350 -0.000 0.000 0.298 243 T C 0.456 175.240 174.700 0.139 0.000 0.978 243 T CA 1.059 63.230 62.100 0.119 0.000 1.152 243 T CB 0.895 69.846 68.868 0.138 0.000 0.914 243 T HN 0.334 nan 8.240 nan 0.000 0.539 244 T N 5.437 120.107 114.554 0.193 0.000 2.965 244 T HA 0.449 4.799 4.350 -0.000 0.000 0.306 244 T C -0.520 174.255 174.700 0.125 0.000 0.991 244 T CA -0.970 61.229 62.100 0.165 0.000 1.001 244 T CB 0.782 69.783 68.868 0.221 0.000 0.984 244 T HN 0.425 nan 8.240 nan 0.000 0.446 245 N N 1.948 120.659 118.700 0.018 0.000 2.321 245 N HA 0.753 5.493 4.740 -0.000 0.000 0.290 245 N C -1.533 173.871 175.510 -0.176 0.000 1.212 245 N CA -0.678 52.288 53.050 -0.140 0.000 0.767 245 N CB 2.362 40.737 38.487 -0.188 0.000 1.494 245 N HN 0.594 nan 8.380 nan 0.000 0.479 246 D N 0.209 120.433 120.400 -0.293 0.000 2.803 246 D HA 0.459 5.098 4.640 -0.000 0.000 0.218 246 D C -1.269 174.885 176.300 -0.243 0.000 1.245 246 D CA -0.479 53.402 54.000 -0.199 0.000 0.821 246 D CB 1.467 42.197 40.800 -0.117 0.000 1.626 246 D HN 0.489 nan 8.370 nan 0.000 0.487 247 I N -0.243 120.239 120.570 -0.146 0.000 2.545 247 I HA 0.981 5.151 4.170 -0.000 0.000 0.292 247 I C -1.242 174.856 176.117 -0.032 0.000 1.040 247 I CA -0.821 60.424 61.300 -0.090 0.000 1.068 247 I CB 1.999 39.971 38.000 -0.047 0.000 1.251 247 I HN 0.416 nan 8.210 nan 0.000 0.424 248 A N 5.204 128.008 122.820 -0.027 0.000 2.515 248 A HA 0.829 5.149 4.320 -0.000 0.000 0.298 248 A C -1.311 176.243 177.584 -0.050 0.000 1.059 248 A CA -0.642 51.388 52.037 -0.012 0.000 0.698 248 A CB 2.070 21.069 19.000 -0.001 0.000 1.289 248 A HN 0.580 nan 8.150 nan 0.000 0.404 249 V N 2.071 121.945 119.914 -0.066 0.000 2.495 249 V HA 0.584 4.704 4.120 -0.000 0.000 0.298 249 V C -0.526 175.372 176.094 -0.327 0.000 1.031 249 V CA -0.200 61.942 62.300 -0.262 0.000 0.871 249 V CB 1.255 32.891 31.823 -0.311 0.000 0.988 249 V HN 0.697 nan 8.190 nan 0.000 0.432 250 I N 3.410 123.684 120.570 -0.492 0.000 2.533 250 I HA 0.407 4.577 4.170 -0.000 0.000 0.290 250 I C -0.952 174.904 176.117 -0.434 0.000 1.056 250 I CA -0.323 60.850 61.300 -0.211 0.000 1.057 250 I CB 2.295 40.284 38.000 -0.018 0.000 1.240 250 I HN 0.545 nan 8.210 nan 0.000 0.423 251 W N 7.124 128.390 121.300 -0.057 0.000 2.347 251 W HA 0.338 4.998 4.660 -0.000 0.000 0.321 251 W C -2.565 173.775 176.519 -0.299 0.000 0.971 251 W CA -1.578 55.681 57.345 -0.144 0.000 1.508 251 W CB 1.182 30.592 29.460 -0.084 0.000 1.299 251 W HN 0.151 nan 8.180 nan 0.000 0.399 255 G N 2.995 111.744 108.800 -0.084 0.000 2.148 255 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.254 255 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.254 255 G C -0.254 174.600 174.900 -0.075 0.000 0.981 255 G CA 0.677 45.744 45.100 -0.056 0.000 0.670 255 G HN 0.468 nan 8.290 nan 0.000 0.528 256 R N -0.482 119.945 120.500 -0.122 0.000 2.867 256 R HA 0.772 5.112 4.340 -0.000 0.000 0.268 256 R C 0.276 176.512 176.300 -0.107 0.000 1.014 256 R CA -0.404 55.615 56.100 -0.134 0.000 0.946 256 R CB 1.300 31.464 30.300 -0.227 0.000 1.208 256 R HN 0.633 nan 8.270 nan 0.000 0.477 257 A N 2.636 125.398 122.820 -0.096 0.000 2.425 257 A HA 0.337 4.656 4.320 -0.000 0.000 0.242 257 A C -2.000 175.477 177.584 -0.179 0.000 1.077 257 A CA -0.965 51.018 52.037 -0.090 0.000 0.781 257 A CB -0.446 18.509 19.000 -0.073 0.000 1.020 257 A HN 0.368 nan 8.150 nan 0.000 0.494 258 P HA 0.313 nan 4.420 nan 0.000 0.272 258 P C -0.842 176.249 177.300 -0.349 0.000 1.230 258 P CA 0.142 62.953 63.100 -0.481 0.000 0.788 258 P CB 0.416 31.623 31.700 -0.821 0.000 0.949 259 L N 0.614 121.618 121.223 -0.366 0.000 2.330 259 L HA 0.596 4.936 4.340 -0.000 0.000 0.271 259 L C -0.091 176.633 176.870 -0.244 0.000 1.013 259 L CA -1.261 53.440 54.840 -0.233 0.000 0.816 259 L CB 1.804 43.778 42.059 -0.142 0.000 1.287 259 L HN 0.042 nan 8.230 nan 0.000 0.435 260 V N 3.080 122.902 119.914 -0.154 0.000 2.495 260 V HA 0.514 4.633 4.120 -0.000 0.000 0.298 260 V C -0.662 175.396 176.094 -0.059 0.000 1.031 260 V CA -0.508 61.722 62.300 -0.117 0.000 0.871 260 V CB 2.122 33.889 31.823 -0.093 0.000 0.988 260 V HN 0.455 nan 8.190 nan 0.000 0.432 261 L N 6.715 127.911 121.223 -0.044 0.000 2.438 261 L HA 0.815 5.155 4.340 -0.000 0.000 0.270 261 L C -0.650 176.206 176.870 -0.023 0.000 0.972 261 L CA -0.396 54.431 54.840 -0.020 0.000 0.831 261 L CB 2.130 44.181 42.059 -0.012 0.000 1.273 261 L HN 0.565 nan 8.230 nan 0.000 0.405 262 V N 1.829 121.740 119.914 -0.005 0.000 2.448 262 V HA 0.936 5.055 4.120 -0.000 0.000 0.295 262 V C -0.421 175.646 176.094 -0.045 0.000 1.025 262 V CA 0.215 62.501 62.300 -0.024 0.000 0.859 262 V CB 1.564 33.449 31.823 0.104 0.000 0.988 262 V HN 0.935 nan 8.190 nan 0.000 0.431 263 T N 2.591 117.042 114.554 -0.171 0.000 2.906 263 T HA 0.682 5.032 4.350 -0.000 0.000 0.302 263 T C -1.173 173.360 174.700 -0.277 0.000 1.002 263 T CA -0.343 61.672 62.100 -0.142 0.000 0.988 263 T CB 0.721 69.525 68.868 -0.106 0.000 0.972 263 T HN 0.663 nan 8.240 nan 0.000 0.447 264 Y N 2.432 122.601 120.300 -0.218 0.000 2.429 264 Y HA 0.761 5.311 4.550 -0.000 0.000 0.342 264 Y C -0.660 175.177 175.900 -0.106 0.000 1.004 264 Y CA -1.475 56.459 58.100 -0.277 0.000 1.075 264 Y CB 2.066 40.100 38.460 -0.710 0.000 1.214 264 Y HN 0.813 nan 8.280 nan 0.000 0.455 265 F N 1.775 121.777 119.950 0.087 0.000 2.588 265 F HA 0.615 5.142 4.527 -0.000 0.000 0.314 265 F C -0.939 175.003 175.800 0.235 0.000 1.134 265 F CA -0.416 57.681 58.000 0.162 0.000 0.961 265 F CB 1.920 40.967 39.000 0.078 0.000 1.239 265 F HN 0.411 nan 8.300 nan 0.000 0.448 266 T N 4.564 118.864 114.554 -0.424 0.000 2.868 266 T HA 0.575 4.925 4.350 -0.000 0.000 0.306 266 T C -1.553 172.846 174.700 -0.501 0.000 1.224 266 T CA -0.347 61.561 62.100 -0.319 0.000 1.012 266 T CB 1.841 70.705 68.868 -0.006 0.000 1.221 266 T HN 0.753 nan 8.240 nan 0.000 0.499 267 Q N 1.610 121.267 119.800 -0.238 0.000 2.458 267 Q HA 0.400 4.740 4.340 -0.000 0.000 0.282 267 Q C -1.870 174.153 176.000 0.039 0.000 1.106 267 Q CA -2.198 53.510 55.803 -0.157 0.000 0.814 267 Q CB 2.069 30.745 28.738 -0.104 0.000 1.425 267 Q HN 0.334 nan 8.270 nan 0.000 0.437 268 P HA -0.116 nan 4.420 nan 0.000 0.219 268 P C -0.345 177.083 177.300 0.214 0.000 1.150 268 P CA 1.187 64.352 63.100 0.109 0.000 0.814 268 P CB 0.411 32.145 31.700 0.057 0.000 0.787 269 Q N -0.203 119.667 119.800 0.116 0.000 2.257 269 Q HA 0.111 4.451 4.340 -0.000 0.000 0.255 269 Q C 1.069 176.919 176.000 -0.250 0.000 0.920 269 Q CA -0.106 55.694 55.803 -0.005 0.000 0.927 269 Q CB 1.485 30.209 28.738 -0.024 0.000 1.229 269 Q HN 0.205 nan 8.270 nan 0.000 0.433 270 Q N 2.709 122.145 119.800 -0.606 0.000 2.135 270 Q HA -0.206 4.134 4.340 -0.000 0.000 0.204 270 Q C 0.740 176.422 176.000 -0.530 0.000 0.981 270 Q CA 1.965 57.063 55.803 -1.175 0.000 0.856 270 Q CB 0.315 28.535 28.738 -0.863 0.000 0.902 270 Q HN 0.601 nan 8.270 nan 0.000 0.425 271 N N -0.355 118.177 118.700 -0.280 0.000 2.276 271 N HA 0.141 4.881 4.740 -0.000 0.000 0.212 271 N C -0.580 174.875 175.510 -0.091 0.000 1.127 271 N CA 0.415 53.373 53.050 -0.154 0.000 0.834 271 N CB 0.003 38.426 38.487 -0.107 0.000 1.014 271 N HN 0.210 nan 8.380 nan 0.000 0.491 272 A N 1.110 123.878 122.820 -0.086 0.000 2.520 272 A HA 0.125 4.445 4.320 -0.000 0.000 0.235 272 A C 0.690 178.276 177.584 0.003 0.000 1.065 272 A CA -0.431 51.594 52.037 -0.020 0.000 0.764 272 A CB -0.075 18.930 19.000 0.007 0.000 1.002 272 A HN 0.608 nan 8.150 nan 0.000 0.502 273 E N 1.769 121.984 120.200 0.026 0.000 2.398 273 E HA 0.320 4.670 4.350 -0.000 0.000 0.263 273 E C 0.185 176.825 176.600 0.067 0.000 1.046 273 E CA 0.067 56.488 56.400 0.035 0.000 0.908 273 E CB 0.432 30.153 29.700 0.036 0.000 0.963 273 E HN 0.679 nan 8.360 nan 0.000 0.431 274 S N 2.886 118.619 115.700 0.055 0.000 2.568 274 S HA 0.131 4.601 4.470 -0.000 0.000 0.282 274 S C 0.210 174.865 174.600 0.091 0.000 1.338 274 S CA -0.699 57.547 58.200 0.077 0.000 1.045 274 S CB 0.704 63.928 63.200 0.039 0.000 0.873 274 S HN 0.565 nan 8.310 nan 0.000 0.516 275 R N 1.656 122.232 120.500 0.126 0.000 2.674 275 R HA 0.260 4.600 4.340 -0.000 0.000 0.270 275 R C 0.738 177.027 176.300 -0.018 0.000 1.492 275 R CA -0.229 55.909 56.100 0.064 0.000 1.624 275 R CB 0.134 30.507 30.300 0.121 0.000 1.307 275 R HN 0.768 nan 8.270 nan 0.000 0.683 276 R N 0.619 121.111 120.500 -0.014 0.000 2.152 276 R HA -0.132 4.207 4.340 -0.000 0.000 0.232 276 R C 1.389 177.641 176.300 -0.079 0.000 1.117 276 R CA 1.776 57.852 56.100 -0.040 0.000 0.981 276 R CB 0.120 30.404 30.300 -0.027 0.000 0.870 276 R HN 0.434 nan 8.270 nan 0.000 0.451 277 D N 0.537 120.888 120.400 -0.083 0.000 2.182 277 D HA -0.132 4.508 4.640 -0.000 0.000 0.201 277 D C 1.696 177.905 176.300 -0.152 0.000 0.986 277 D CA 1.028 54.968 54.000 -0.100 0.000 0.847 277 D CB -0.228 40.523 40.800 -0.082 0.000 0.942 277 D HN 0.083 nan 8.370 nan 0.000 0.467 278 V N 1.255 121.028 119.914 -0.235 0.000 2.427 278 V HA -0.207 3.913 4.120 -0.000 0.000 0.248 278 V C 2.798 178.729 176.094 -0.272 0.000 1.051 278 V CA 1.051 63.139 62.300 -0.354 0.000 1.048 278 V CB -0.473 30.890 31.823 -0.766 0.000 0.666 278 V HN 0.228 nan 8.190 nan 0.000 0.456 279 L N 0.132 121.230 121.223 -0.208 0.000 2.056 279 L HA -0.109 4.231 4.340 -0.000 0.000 0.207 279 L C 2.794 179.596 176.870 -0.114 0.000 1.078 279 L CA 1.534 56.291 54.840 -0.139 0.000 0.749 279 L CB -1.006 40.992 42.059 -0.102 0.000 0.901 279 L HN 0.345 nan 8.230 nan 0.000 0.433 280 A N -0.153 122.603 122.820 -0.107 0.000 1.908 280 A HA -0.209 4.111 4.320 -0.000 0.000 0.218 280 A C 2.541 180.064 177.584 -0.102 0.000 1.181 280 A CA 2.240 54.221 52.037 -0.094 0.000 0.627 280 A CB -0.672 18.276 19.000 -0.085 0.000 0.818 280 A HN 0.373 nan 8.150 nan 0.000 0.445 281 S N -0.344 115.286 115.700 -0.117 0.000 2.382 281 S HA -0.021 4.449 4.470 -0.000 0.000 0.228 281 S C 2.296 176.830 174.600 -0.110 0.000 1.027 281 S CA 1.148 59.279 58.200 -0.114 0.000 0.991 281 S CB -0.444 62.680 63.200 -0.127 0.000 0.823 281 S HN 0.801 nan 8.310 nan 0.000 0.469 282 A N 1.596 124.344 122.820 -0.120 0.000 1.877 282 A HA 0.105 4.424 4.320 -0.000 0.000 0.216 282 A C 2.362 179.902 177.584 -0.074 0.000 1.186 282 A CA 1.703 53.678 52.037 -0.103 0.000 0.620 282 A CB -1.112 17.826 19.000 -0.103 0.000 0.822 282 A HN 0.514 nan 8.150 nan 0.000 0.443 283 A N -0.427 122.351 122.820 -0.071 0.000 1.933 283 A HA -0.173 4.147 4.320 -0.000 0.000 0.218 283 A C 2.248 179.794 177.584 -0.062 0.000 1.175 283 A CA 1.768 53.775 52.037 -0.051 0.000 0.628 283 A CB -0.484 18.485 19.000 -0.051 0.000 0.814 283 A HN 0.559 nan 8.150 nan 0.000 0.444 284 R N -0.385 120.064 120.500 -0.086 0.000 2.075 284 R HA -0.061 4.279 4.340 -0.000 0.000 0.232 284 R C 1.921 178.176 176.300 -0.074 0.000 1.126 284 R CA 1.580 57.620 56.100 -0.100 0.000 0.963 284 R CB -0.389 29.850 30.300 -0.103 0.000 0.858 284 R HN 0.543 nan 8.270 nan 0.000 0.435 285 I N 0.760 121.292 120.570 -0.065 0.000 2.163 285 I HA -0.319 3.851 4.170 -0.000 0.000 0.243 285 I C 2.094 178.196 176.117 -0.025 0.000 1.085 285 I CA 1.007 62.277 61.300 -0.050 0.000 1.347 285 I CB -0.204 37.758 38.000 -0.064 0.000 1.044 285 I HN 0.222 nan 8.210 nan 0.000 0.408 286 I N 0.865 121.425 120.570 -0.016 0.000 2.226 286 I HA -0.269 3.900 4.170 -0.000 0.000 0.245 286 I C 2.786 178.935 176.117 0.053 0.000 1.100 286 I CA 1.759 63.070 61.300 0.018 0.000 1.374 286 I CB -1.475 36.539 38.000 0.024 0.000 1.057 286 I HN 0.205 nan 8.210 nan 0.000 0.413 287 A N 0.275 123.119 122.820 0.041 0.000 1.930 287 A HA -0.167 4.153 4.320 -0.000 0.000 0.217 287 A C 2.207 179.836 177.584 0.075 0.000 1.175 287 A CA 1.253 53.342 52.037 0.088 0.000 0.627 287 A CB -0.478 18.435 19.000 -0.144 0.000 0.815 287 A HN 0.469 nan 8.150 nan 0.000 0.443 288 E N -0.811 119.393 120.200 0.007 0.000 2.216 288 E HA -0.025 4.325 4.350 -0.000 0.000 0.192 288 E C 1.919 178.535 176.600 0.026 0.000 0.988 288 E CA 0.479 56.882 56.400 0.006 0.000 0.834 288 E CB -0.179 29.506 29.700 -0.025 0.000 0.772 288 E HN 0.603 nan 8.360 nan 0.000 0.479 289 G N 0.946 109.763 108.800 0.029 0.000 2.572 289 G HA2 -0.026 3.934 3.960 -0.000 0.000 0.216 289 G HA3 -0.026 3.934 3.960 -0.000 0.000 0.216 289 G C 0.900 175.826 174.900 0.045 0.000 1.133 289 G CA -0.141 44.976 45.100 0.029 0.000 0.791 289 G HN 0.008 nan 8.290 nan 0.000 0.538 290 L N 0.000 121.267 121.223 0.073 0.000 2.949 290 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 290 L CA 0.000 54.886 54.840 0.077 0.000 0.813 290 L CB 0.000 42.139 42.059 0.134 0.000 0.961 290 L HN 0.000 nan 8.230 nan 0.000 0.502