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 1bza_1_A DATA FIRST_RESID 28 DATA SEQUENCE SVQQQLEALE KSSGGRLGVA LINTADNSQI XLYRADERFA MCSTSKVMAA DATA SEQUENCE AAVLKQSESD KHLLNQRVEI KKSDLVNYNP IAEKHVNGTM TLAELGAAAL DATA SEQUENCE QYSDNTAMNK LIAHLGGPDK VTAFARSLGD ETFRLDRTAP TLNTAIPGDP DATA SEQUENCE RDTTTPLAMA QTLKNLTLGK ALAETQRAQL VTWLKGNTTG SASIRAGLPK DATA SEQUENCE SWVVGDKTGS GXDYGTTNDI AVIWPXENHA PLVLVTYFTQ PEQKAERRRD DATA SEQUENCE ILAAAAKIVT 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 S HA 0.000 nan 4.470 nan 0.000 0.327 28 S C 0.000 174.599 174.600 -0.002 0.000 1.055 28 S CA 0.000 58.202 58.200 0.004 0.000 1.107 28 S CB 0.000 63.208 63.200 0.013 0.000 0.593 29 V N 2.975 122.888 119.914 -0.000 0.000 2.358 29 V HA -0.252 nan 4.120 nan 0.000 0.246 29 V C 1.603 177.691 176.094 -0.011 0.000 1.047 29 V CA 2.691 64.984 62.300 -0.011 0.000 1.035 29 V CB -0.541 31.281 31.823 -0.003 0.000 0.658 29 V HN 0.591 8.784 8.190 0.005 0.000 0.452 30 Q N -2.453 117.366 119.800 0.031 0.000 2.124 30 Q HA -0.308 nan 4.340 nan 0.000 0.202 30 Q C 2.862 178.893 176.000 0.053 0.000 0.977 30 Q CA 3.377 59.229 55.803 0.082 0.000 0.850 30 Q CB -0.880 27.931 28.738 0.122 0.000 0.901 30 Q HN 0.444 8.735 8.270 0.035 0.000 0.429 31 Q N 0.042 119.860 119.800 0.029 0.000 2.119 31 Q HA -0.317 nan 4.340 nan 0.000 0.201 31 Q C 2.548 178.537 176.000 -0.019 0.000 0.972 31 Q CA 3.330 59.145 55.803 0.019 0.000 0.847 31 Q CB -0.223 28.525 28.738 0.015 0.000 0.903 31 Q HN -0.477 7.809 8.270 0.026 0.000 0.433 32 Q N 0.422 120.197 119.800 -0.042 0.000 2.079 32 Q HA -0.293 nan 4.340 nan 0.000 0.200 32 Q C 2.763 178.687 176.000 -0.127 0.000 0.974 32 Q CA 3.392 59.154 55.803 -0.068 0.000 0.840 32 Q CB 0.005 28.706 28.738 -0.062 0.000 0.898 32 Q HN -0.204 7.969 8.270 -0.031 0.078 0.430 33 L N -1.332 119.765 121.223 -0.210 0.000 2.156 33 L HA -0.336 nan 4.340 nan 0.000 0.208 33 L C 1.935 178.520 176.870 -0.476 0.000 1.095 33 L CA 2.962 57.545 54.840 -0.427 0.000 0.770 33 L CB -0.422 41.211 42.059 -0.710 0.000 0.914 33 L HN 0.132 8.261 8.230 -0.167 0.000 0.439 34 E N -0.100 119.946 120.200 -0.257 0.000 2.077 34 E HA -0.404 nan 4.350 nan 0.000 0.193 34 E C 2.060 178.659 176.600 -0.000 0.000 0.989 34 E CA 3.389 59.781 56.400 -0.013 0.000 0.800 34 E CB -0.041 29.725 29.700 0.110 0.000 0.746 34 E HN -0.251 7.906 8.360 -0.178 0.096 0.452 35 A N -0.498 122.306 122.820 -0.026 0.000 1.898 35 A HA -0.204 nan 4.320 nan 0.000 0.216 35 A C 1.996 179.568 177.584 -0.019 0.000 1.181 35 A CA 3.100 55.130 52.037 -0.011 0.000 0.620 35 A CB -0.653 18.336 19.000 -0.018 0.000 0.819 35 A HN -0.132 7.992 8.150 -0.044 0.000 0.442 36 L N -1.158 120.030 121.223 -0.059 0.000 2.046 36 L HA -0.387 nan 4.340 nan 0.000 0.208 36 L C 1.635 178.496 176.870 -0.015 0.000 1.077 36 L CA 3.240 58.042 54.840 -0.063 0.000 0.747 36 L CB -0.286 41.705 42.059 -0.114 0.000 0.896 36 L HN -0.052 8.124 8.230 -0.089 0.000 0.432 37 E N -1.310 118.894 120.200 0.006 0.000 2.051 37 E HA -0.492 nan 4.350 nan 0.000 0.192 37 E C 2.050 178.741 176.600 0.153 0.000 0.991 37 E CA 3.288 59.772 56.400 0.140 0.000 0.799 37 E CB -0.136 29.677 29.700 0.188 0.000 0.748 37 E HN -0.123 8.197 8.360 -0.067 0.000 0.449 38 K N -1.527 118.933 120.400 0.100 0.000 2.002 38 K HA -0.273 nan 4.320 nan 0.000 0.209 38 K C 3.207 179.852 176.600 0.076 0.000 1.048 38 K CA 3.116 59.455 56.287 0.087 0.000 0.930 38 K CB 0.064 32.602 32.500 0.064 0.000 0.714 38 K HN -0.191 8.103 8.250 0.074 0.000 0.438 39 S N -1.637 114.095 115.700 0.054 0.000 2.453 39 S HA -0.142 nan 4.470 nan 0.000 0.231 39 S C 1.767 176.404 174.600 0.062 0.000 1.005 39 S CA 2.709 60.936 58.200 0.044 0.000 0.949 39 S CB -0.259 62.953 63.200 0.019 0.000 0.774 39 S HN 0.097 8.431 8.310 0.040 0.000 0.510 40 S N 0.317 116.069 115.700 0.087 0.000 2.474 40 S HA -0.114 nan 4.470 nan 0.000 0.235 40 S C 1.118 175.851 174.600 0.221 0.000 0.997 40 S CA 1.274 59.558 58.200 0.139 0.000 0.949 40 S CB 0.407 63.708 63.200 0.167 0.000 0.766 40 S HN -0.430 7.908 8.310 0.081 0.020 0.517 41 G N 1.435 110.342 108.800 0.178 0.000 2.162 41 G HA2 -0.302 nan 3.960 nan 0.000 0.260 41 G HA3 -0.302 nan 3.960 nan 0.000 0.260 41 G C -0.430 174.556 174.900 0.143 0.000 0.976 41 G CA 0.627 45.813 45.100 0.143 0.000 0.655 41 G HN -0.477 7.861 8.290 0.147 0.041 0.533 42 G N -1.532 107.397 108.800 0.216 0.000 3.217 42 G HA2 0.521 nan 3.960 nan 0.000 0.213 42 G HA3 0.521 nan 3.960 nan 0.000 0.213 42 G C -2.112 172.804 174.900 0.026 0.000 1.294 42 G CA -1.394 43.675 45.100 -0.053 0.000 0.987 42 G HN -0.604 7.870 8.290 0.381 0.045 0.584 43 R N -0.285 120.136 120.500 -0.131 0.000 2.360 43 R HA 0.377 nan 4.340 nan 0.000 0.318 43 R C -1.945 174.553 176.300 0.331 0.000 0.950 43 R CA -1.155 55.003 56.100 0.097 0.000 0.837 43 R CB 2.543 32.829 30.300 -0.024 0.000 1.165 43 R HN 0.543 8.554 8.270 -0.431 0.000 0.458 44 L N 7.940 129.486 121.223 0.538 0.000 2.296 44 L HA 0.587 nan 4.340 nan 0.000 0.286 44 L C -1.785 175.417 176.870 0.552 0.000 1.023 44 L CA -1.102 54.089 54.840 0.585 0.000 0.812 44 L CB 2.556 44.891 42.059 0.460 0.000 1.223 44 L HN 0.432 9.342 8.230 0.492 -0.385 0.421 45 G N 5.445 114.343 108.800 0.164 0.000 2.478 45 G HA2 0.557 nan 3.960 nan 0.000 0.317 45 G HA3 0.557 nan 3.960 nan 0.000 0.317 45 G C -3.037 171.805 174.900 -0.096 0.000 1.259 45 G CA -1.045 44.015 45.100 -0.067 0.000 0.933 45 G HN 0.604 8.794 8.290 0.006 0.105 0.478 46 V N 3.947 123.884 119.914 0.038 0.000 2.686 46 V HA 0.834 nan 4.120 nan 0.000 0.306 46 V C -2.276 173.806 176.094 -0.020 0.000 1.065 46 V CA -1.309 60.983 62.300 -0.012 0.000 0.894 46 V CB 3.754 35.607 31.823 0.049 0.000 1.004 46 V HN 1.032 9.203 8.190 0.148 0.107 0.424 47 A N 6.526 129.294 122.820 -0.085 0.000 2.446 47 A HA 0.884 nan 4.320 nan 0.000 0.282 47 A C -3.116 174.424 177.584 -0.074 0.000 1.102 47 A CA -0.855 51.142 52.037 -0.065 0.000 0.737 47 A CB 2.532 21.482 19.000 -0.083 0.000 1.212 47 A HN 0.665 8.734 8.150 -0.136 0.000 0.434 48 L N 4.499 125.693 121.223 -0.048 0.000 2.296 48 L HA 0.907 nan 4.340 nan 0.000 0.286 48 L C -2.070 174.767 176.870 -0.054 0.000 1.023 48 L CA -1.426 53.381 54.840 -0.054 0.000 0.812 48 L CB 3.212 45.248 42.059 -0.039 0.000 1.223 48 L HN 0.762 8.975 8.230 -0.029 0.000 0.421 49 I N 6.499 127.027 120.570 -0.071 0.000 2.355 49 I HA 0.283 nan 4.170 nan 0.000 0.288 49 I C -2.060 174.006 176.117 -0.085 0.000 0.999 49 I CA -1.238 60.020 61.300 -0.070 0.000 1.163 49 I CB 1.687 39.644 38.000 -0.071 0.000 1.316 49 I HN 0.998 9.050 8.210 -0.084 0.108 0.454 50 N N 8.362 127.017 118.700 -0.074 0.000 2.415 50 N HA 0.239 nan 4.740 nan 0.000 0.246 50 N C 0.754 176.216 175.510 -0.080 0.000 1.078 50 N CA -0.798 52.200 53.050 -0.086 0.000 0.942 50 N CB 0.907 39.349 38.487 -0.074 0.000 1.140 50 N HN 0.528 8.872 8.380 -0.060 0.000 0.501 51 T N 2.084 116.581 114.554 -0.095 0.000 3.163 51 T HA 0.016 nan 4.350 nan 0.000 0.260 51 T C 0.907 175.575 174.700 -0.054 0.000 1.156 51 T CA 1.410 63.465 62.100 -0.076 0.000 1.072 51 T CB -0.710 68.104 68.868 -0.091 0.000 0.937 51 T HN 0.167 8.335 8.240 -0.122 0.000 0.528 52 A N 2.597 125.386 122.820 -0.050 0.000 1.930 52 A HA -0.165 nan 4.320 nan 0.000 0.217 52 A C 0.608 178.177 177.584 -0.024 0.000 1.175 52 A CA 2.040 54.060 52.037 -0.028 0.000 0.627 52 A CB 0.478 19.465 19.000 -0.023 0.000 0.815 52 A HN -0.081 8.244 8.150 -0.065 -0.214 0.443 53 D N -5.999 114.382 120.400 -0.031 0.000 2.516 53 D HA -0.033 nan 4.640 nan 0.000 0.241 53 D C 0.498 176.782 176.300 -0.027 0.000 1.246 53 D CA -0.936 53.049 54.000 -0.025 0.000 0.808 53 D CB 0.981 41.767 40.800 -0.023 0.000 1.147 53 D HN -0.628 7.695 8.370 -0.041 0.022 0.527 54 N N -1.130 117.550 118.700 -0.034 0.000 2.741 54 N HA -0.415 nan 4.740 nan 0.000 0.250 54 N C -0.993 174.499 175.510 -0.031 0.000 1.115 54 N CA 1.343 54.373 53.050 -0.035 0.000 0.724 54 N CB -0.241 38.229 38.487 -0.029 0.000 1.090 54 N HN 0.120 8.476 8.380 -0.040 0.000 0.558 55 S N -0.575 115.106 115.700 -0.032 0.000 2.603 55 S HA 0.117 nan 4.470 nan 0.000 0.268 55 S C -1.178 173.404 174.600 -0.030 0.000 1.317 55 S CA 0.642 58.826 58.200 -0.027 0.000 1.012 55 S CB 1.678 64.863 63.200 -0.026 0.000 0.926 55 S HN -0.519 7.984 8.310 -0.035 -0.214 0.539 56 Q N -0.128 119.659 119.800 -0.022 0.000 2.413 56 Q HA 0.768 nan 4.340 nan 0.000 0.276 56 Q C -0.835 175.159 176.000 -0.010 0.000 1.099 56 Q CA -1.282 54.508 55.803 -0.021 0.000 0.814 56 Q CB 3.828 32.555 28.738 -0.018 0.000 1.379 56 Q HN -0.012 8.248 8.270 -0.017 0.000 0.436 60 Y N 2.435 122.743 120.300 0.014 0.000 2.307 60 Y HA 0.189 nan 4.550 nan 0.000 0.323 60 Y C -1.358 174.587 175.900 0.075 0.000 1.100 60 Y CA 0.285 58.409 58.100 0.039 0.000 1.140 60 Y CB 2.501 40.983 38.460 0.036 0.000 1.159 60 Y HN 0.721 9.089 8.280 0.146 0.000 0.436 61 R N 3.462 123.780 120.500 -0.303 0.000 3.502 61 R HA -0.474 nan 4.340 nan 0.000 0.266 61 R C -0.636 175.735 176.300 0.118 0.000 1.077 61 R CA 1.273 57.333 56.100 -0.068 0.000 0.718 61 R CB -1.806 28.530 30.300 0.059 0.000 1.120 61 R HN 0.678 8.652 8.270 -0.493 0.000 0.457 62 A N -1.262 121.590 122.820 0.054 0.000 2.168 62 A HA -0.099 nan 4.320 nan 0.000 0.215 62 A C 0.485 178.118 177.584 0.082 0.000 1.152 62 A CA 2.155 54.229 52.037 0.062 0.000 0.716 62 A CB -0.378 18.636 19.000 0.025 0.000 0.794 62 A HN 0.243 8.383 8.150 0.003 0.011 0.465 63 D N -5.393 115.051 120.400 0.073 0.000 2.363 63 D HA 0.101 nan 4.640 nan 0.000 0.214 63 D C -0.175 176.175 176.300 0.084 0.000 1.093 63 D CA 0.068 54.108 54.000 0.066 0.000 0.837 63 D CB 0.119 40.936 40.800 0.027 0.000 0.948 63 D HN 0.141 8.498 8.370 0.050 0.042 0.507 64 E N 0.203 120.487 120.200 0.141 0.000 2.313 64 E HA 0.037 nan 4.350 nan 0.000 0.272 64 E C -1.132 175.558 176.600 0.149 0.000 1.038 64 E CA -0.394 56.059 56.400 0.088 0.000 0.863 64 E CB 1.038 30.751 29.700 0.023 0.000 1.060 64 E HN -0.670 7.641 8.360 0.191 0.163 0.402 65 R N 0.422 120.919 120.500 -0.005 0.000 2.490 65 R HA 0.240 nan 4.340 nan 0.000 0.280 65 R C -0.385 175.843 176.300 -0.119 0.000 1.077 65 R CA 0.346 56.468 56.100 0.036 0.000 1.065 65 R CB 1.042 31.319 30.300 -0.038 0.000 1.003 65 R HN 0.351 8.578 8.270 -0.071 0.000 0.470 66 F N 1.882 121.820 119.950 -0.020 0.000 2.563 66 F HA 0.204 nan 4.527 nan 0.000 0.316 66 F C -1.348 174.315 175.800 -0.229 0.000 1.076 66 F CA -1.840 56.089 58.000 -0.118 0.000 0.921 66 F CB 4.158 43.086 39.000 -0.120 0.000 1.209 66 F HN 0.712 9.226 8.300 0.358 0.000 0.462 67 A N 2.186 124.958 122.820 -0.080 0.000 2.522 67 A HA -0.002 nan 4.320 nan 0.000 0.256 67 A C -0.243 177.189 177.584 -0.253 0.000 1.086 67 A CA 0.633 52.587 52.037 -0.139 0.000 0.763 67 A CB -0.309 18.626 19.000 -0.108 0.000 1.024 67 A HN 0.333 8.436 8.150 -0.078 0.000 0.502 68 M N 2.405 121.870 119.600 -0.226 0.000 2.229 68 M HA -0.197 nan 4.480 nan 0.000 0.264 68 M C 0.948 177.171 176.300 -0.128 0.000 1.063 68 M CA 2.968 58.132 55.300 -0.227 0.000 1.114 68 M CB 0.582 33.154 32.600 -0.047 0.000 1.387 68 M HN 0.152 8.342 8.290 -0.167 0.000 0.420 69 C N -2.889 116.364 119.300 -0.079 0.000 0.168 69 C HA -0.569 nan 4.460 nan 0.000 0.017 69 C C 1.248 176.247 174.990 0.015 0.000 0.171 69 C CA 1.784 60.785 59.018 -0.030 0.000 0.499 69 C CB -1.917 25.804 27.740 -0.032 0.000 3.212 69 C HN 0.176 8.324 8.230 -0.091 0.028 1.118 70 S N 1.388 117.104 115.700 0.027 0.000 2.607 70 S HA -0.119 nan 4.470 nan 0.000 0.224 70 S C 1.942 176.599 174.600 0.095 0.000 0.969 70 S CA 2.628 60.862 58.200 0.056 0.000 0.927 70 S CB -0.130 63.092 63.200 0.037 0.000 0.772 70 S HN 0.627 8.945 8.310 0.013 0.000 0.533 71 T N -0.468 114.155 114.554 0.116 0.000 3.035 71 T HA -0.078 nan 4.350 nan 0.000 0.268 71 T C 2.072 176.900 174.700 0.213 0.000 1.109 71 T CA 2.931 65.138 62.100 0.177 0.000 1.119 71 T CB -0.668 68.361 68.868 0.267 0.000 0.900 71 T HN -0.210 8.028 8.240 0.087 0.054 0.503 72 S N 1.680 117.503 115.700 0.206 0.000 2.474 72 S HA -0.238 nan 4.470 nan 0.000 0.235 72 S C 1.504 176.253 174.600 0.250 0.000 0.997 72 S CA 3.368 61.748 58.200 0.299 0.000 0.949 72 S CB -0.668 62.675 63.200 0.239 0.000 0.766 72 S HN -0.318 8.041 8.310 0.146 0.038 0.517 73 K N 1.859 122.361 120.400 0.170 0.000 2.211 73 K HA -0.237 nan 4.320 nan 0.000 0.204 73 K C 1.904 178.584 176.600 0.132 0.000 1.047 73 K CA 2.786 59.152 56.287 0.132 0.000 0.935 73 K CB -0.262 32.296 32.500 0.097 0.000 0.728 73 K HN -0.548 7.637 8.250 0.150 0.156 0.452 74 V N -0.126 119.880 119.914 0.154 0.000 2.407 74 V HA -0.367 nan 4.120 nan 0.000 0.248 74 V C 2.027 178.214 176.094 0.154 0.000 1.055 74 V CA 4.144 66.539 62.300 0.157 0.000 1.049 74 V CB -0.552 31.366 31.823 0.159 0.000 0.662 74 V HN -0.493 7.773 8.190 0.167 0.024 0.455 75 M N -0.536 119.154 119.600 0.150 0.000 2.254 75 M HA -0.264 nan 4.480 nan 0.000 0.265 75 M C 1.638 178.006 176.300 0.114 0.000 1.066 75 M CA 2.354 57.722 55.300 0.113 0.000 1.123 75 M CB -0.606 31.905 32.600 -0.148 0.000 1.388 75 M HN -0.487 7.806 8.290 0.188 0.109 0.425 76 A N -1.028 121.861 122.820 0.115 0.000 1.898 76 A HA -0.308 nan 4.320 nan 0.000 0.216 76 A C 1.798 179.395 177.584 0.023 0.000 1.181 76 A CA 3.005 55.082 52.037 0.067 0.000 0.620 76 A CB -0.982 18.071 19.000 0.087 0.000 0.819 76 A HN -0.580 7.661 8.150 0.153 0.000 0.442 77 A N -2.272 120.585 122.820 0.061 0.000 1.902 77 A HA -0.298 nan 4.320 nan 0.000 0.217 77 A C 1.849 179.496 177.584 0.105 0.000 1.181 77 A CA 2.859 54.955 52.037 0.099 0.000 0.623 77 A CB -0.598 18.496 19.000 0.155 0.000 0.818 77 A HN -0.003 8.198 8.150 0.085 0.000 0.443 78 A N -2.819 120.044 122.820 0.073 0.000 1.969 78 A HA -0.242 nan 4.320 nan 0.000 0.218 78 A C 1.787 179.132 177.584 -0.398 0.000 1.169 78 A CA 2.663 54.713 52.037 0.022 0.000 0.635 78 A CB -0.719 18.424 19.000 0.238 0.000 0.810 78 A HN 0.106 8.320 8.150 0.107 0.000 0.445 79 A N -1.632 120.759 122.820 -0.716 0.000 1.930 79 A HA -0.234 nan 4.320 nan 0.000 0.217 79 A C 2.084 179.370 177.584 -0.498 0.000 1.175 79 A CA 3.140 54.452 52.037 -1.209 0.000 0.627 79 A CB -0.608 17.976 19.000 -0.692 0.000 0.815 79 A HN -0.332 7.483 8.150 -0.372 0.112 0.443 80 V N -0.391 119.399 119.914 -0.205 0.000 2.453 80 V HA -0.361 nan 4.120 nan 0.000 0.247 80 V C 1.776 177.851 176.094 -0.032 0.000 1.048 80 V CA 4.232 66.505 62.300 -0.044 0.000 1.049 80 V CB -0.743 31.094 31.823 0.022 0.000 0.672 80 V HN -0.620 7.468 8.190 -0.169 0.000 0.457 81 L N -1.427 119.781 121.223 -0.026 0.000 2.083 81 L HA -0.457 nan 4.340 nan 0.000 0.209 81 L C 1.925 178.775 176.870 -0.034 0.000 1.083 81 L CA 3.187 58.021 54.840 -0.010 0.000 0.752 81 L CB -0.637 41.427 42.059 0.009 0.000 0.899 81 L HN -0.174 8.043 8.230 -0.022 0.000 0.433 82 K N -1.300 119.045 120.400 -0.091 0.000 2.057 82 K HA -0.343 nan 4.320 nan 0.000 0.207 82 K C 2.889 179.481 176.600 -0.015 0.000 1.049 82 K CA 2.377 58.647 56.287 -0.028 0.000 0.931 82 K CB -0.677 31.805 32.500 -0.031 0.000 0.714 82 K HN -0.171 7.878 8.250 -0.202 0.080 0.440 83 Q N -0.888 118.890 119.800 -0.037 0.000 2.124 83 Q HA -0.298 nan 4.340 nan 0.000 0.202 83 Q C 2.506 178.521 176.000 0.025 0.000 0.977 83 Q CA 3.068 58.879 55.803 0.012 0.000 0.850 83 Q CB -0.076 28.690 28.738 0.046 0.000 0.901 83 Q HN -0.334 7.807 8.270 -0.091 0.075 0.429 84 S N -1.986 113.723 115.700 0.014 0.000 2.500 84 S HA -0.244 nan 4.470 nan 0.000 0.239 84 S C 1.427 176.029 174.600 0.002 0.000 0.989 84 S CA 2.243 60.449 58.200 0.011 0.000 0.951 84 S CB -0.289 62.911 63.200 0.000 0.000 0.759 84 S HN -0.245 7.986 8.310 0.004 0.081 0.523 85 E N 0.480 120.683 120.200 0.006 0.000 2.204 85 E HA -0.135 nan 4.350 nan 0.000 0.194 85 E C 1.250 177.856 176.600 0.009 0.000 0.989 85 E CA 2.082 58.485 56.400 0.006 0.000 0.824 85 E CB 0.347 30.056 29.700 0.017 0.000 0.756 85 E HN -0.418 7.783 8.360 0.008 0.164 0.477 86 S N -3.831 111.880 115.700 0.019 0.000 2.526 86 S HA 0.081 nan 4.470 nan 0.000 0.220 86 S C -0.165 174.453 174.600 0.031 0.000 1.017 86 S CA 0.419 58.633 58.200 0.024 0.000 0.930 86 S CB 1.828 65.047 63.200 0.031 0.000 0.856 86 S HN -0.380 7.782 8.310 0.022 0.161 0.497 87 D N 2.640 123.060 120.400 0.034 0.000 2.421 87 D HA 0.168 nan 4.640 nan 0.000 0.254 87 D C -0.325 175.990 176.300 0.025 0.000 1.238 87 D CA -0.529 53.505 54.000 0.058 0.000 0.919 87 D CB 1.879 42.730 40.800 0.086 0.000 1.152 87 D HN -0.737 7.535 8.370 0.027 0.114 0.552 88 K N 4.616 124.994 120.400 -0.036 0.000 2.152 88 K HA -0.243 nan 4.320 nan 0.000 0.206 88 K C 0.936 177.430 176.600 -0.176 0.000 1.048 88 K CA 2.150 58.350 56.287 -0.146 0.000 0.933 88 K CB -0.625 31.713 32.500 -0.271 0.000 0.721 88 K HN 0.599 8.835 8.250 -0.023 0.000 0.447 89 H N -2.228 116.844 119.070 0.003 0.000 2.470 89 H HA 0.004 nan 4.556 nan 0.000 0.289 89 H C 1.862 177.188 175.328 -0.003 0.000 1.033 89 H CA 1.538 57.587 56.048 0.001 0.000 1.331 89 H CB 0.415 30.180 29.762 0.004 0.000 1.414 89 H HN -0.540 7.973 8.280 0.066 -0.193 0.545 90 L N 0.792 122.082 121.223 0.111 0.000 2.011 90 L HA -0.421 nan 4.340 nan 0.000 0.225 90 L C 1.611 178.485 176.870 0.006 0.000 1.084 90 L CA 3.372 58.242 54.840 0.051 0.000 0.791 90 L CB -0.392 41.690 42.059 0.039 0.000 0.898 90 L HN -0.605 7.766 8.230 0.112 -0.074 0.440 91 L N -3.589 117.642 121.223 0.013 0.000 2.265 91 L HA -0.380 nan 4.340 nan 0.000 0.215 91 L C 1.786 178.667 176.870 0.018 0.000 1.117 91 L CA 2.630 57.481 54.840 0.020 0.000 0.782 91 L CB -1.114 40.971 42.059 0.042 0.000 0.914 91 L HN 0.280 8.520 8.230 0.016 0.000 0.441 92 N N -3.854 114.858 118.700 0.020 0.000 2.463 92 N HA -0.144 nan 4.740 nan 0.000 0.181 92 N C -0.549 174.967 175.510 0.010 0.000 1.078 92 N CA 0.484 53.546 53.050 0.020 0.000 0.902 92 N CB -0.145 38.361 38.487 0.032 0.000 0.970 92 N HN -0.653 7.713 8.380 0.027 0.030 0.451 93 Q N 1.610 121.411 119.800 0.002 0.000 2.263 93 Q HA -0.195 nan 4.340 nan 0.000 0.289 93 Q C -0.680 175.301 176.000 -0.032 0.000 1.061 93 Q CA 0.595 56.391 55.803 -0.013 0.000 0.927 93 Q CB 0.890 29.611 28.738 -0.029 0.000 1.154 93 Q HN -0.562 7.545 8.270 0.004 0.165 0.378 94 R N 3.867 124.354 120.500 -0.022 0.000 2.410 94 R HA 0.453 nan 4.340 nan 0.000 0.288 94 R C -0.566 175.718 176.300 -0.027 0.000 1.051 94 R CA -0.520 55.563 56.100 -0.028 0.000 1.021 94 R CB 1.247 31.537 30.300 -0.017 0.000 1.032 94 R HN 0.077 8.340 8.270 -0.011 0.000 0.481 95 V N 4.567 124.459 119.914 -0.036 0.000 2.540 95 V HA 0.249 nan 4.120 nan 0.000 0.302 95 V C -0.975 175.107 176.094 -0.020 0.000 1.035 95 V CA -1.332 60.953 62.300 -0.026 0.000 0.873 95 V CB 3.022 34.823 31.823 -0.036 0.000 0.992 95 V HN 0.850 8.902 8.190 -0.048 0.108 0.428 96 E N 6.343 126.539 120.200 -0.006 0.000 2.360 96 E HA 0.254 nan 4.350 nan 0.000 0.269 96 E C -0.878 175.723 176.600 0.002 0.000 1.022 96 E CA 0.266 56.666 56.400 0.001 0.000 0.887 96 E CB 0.596 30.299 29.700 0.005 0.000 0.990 96 E HN 0.361 8.720 8.360 -0.002 0.000 0.426 97 I N 5.122 125.698 120.570 0.010 0.000 2.330 97 I HA 0.231 nan 4.170 nan 0.000 0.286 97 I C -0.999 175.127 176.117 0.015 0.000 1.025 97 I CA -2.573 58.735 61.300 0.014 0.000 1.197 97 I CB -0.793 37.224 38.000 0.029 0.000 1.358 97 I HN 0.386 8.606 8.210 0.018 0.000 0.467 98 K N 6.590 126.996 120.400 0.010 0.000 2.098 98 K HA 0.297 nan 4.320 nan 0.000 0.261 98 K C 1.020 177.623 176.600 0.005 0.000 0.987 98 K CA -2.223 54.068 56.287 0.007 0.000 0.916 98 K CB 0.485 32.989 32.500 0.006 0.000 1.039 98 K HN 0.579 9.219 8.250 0.008 -0.386 0.455 99 K N 3.347 123.748 120.400 0.002 0.000 2.152 99 K HA -0.369 nan 4.320 nan 0.000 0.206 99 K C 2.181 178.782 176.600 0.002 0.000 1.048 99 K CA 3.822 60.108 56.287 -0.001 0.000 0.933 99 K CB -0.119 32.379 32.500 -0.003 0.000 0.721 99 K HN 0.788 9.039 8.250 0.001 0.000 0.447 100 S N -2.081 113.621 115.700 0.004 0.000 2.447 100 S HA -0.150 nan 4.470 nan 0.000 0.233 100 S C 0.458 175.063 174.600 0.008 0.000 1.006 100 S CA 2.535 60.738 58.200 0.006 0.000 0.957 100 S CB -1.021 62.183 63.200 0.006 0.000 0.773 100 S HN -0.018 8.275 8.310 0.004 0.019 0.507 101 D N 0.989 121.394 120.400 0.008 0.000 2.224 101 D HA -0.078 nan 4.640 nan 0.000 0.205 101 D C -0.270 176.036 176.300 0.010 0.000 0.965 101 D CA 1.119 55.125 54.000 0.009 0.000 0.852 101 D CB 0.282 41.087 40.800 0.008 0.000 0.947 101 D HN -0.279 7.923 8.370 0.006 0.172 0.494 102 L N -0.412 120.815 121.223 0.006 0.000 2.416 102 L HA -0.104 nan 4.340 nan 0.000 0.272 102 L C 0.483 177.360 176.870 0.013 0.000 1.161 102 L CA 0.130 54.973 54.840 0.005 0.000 0.845 102 L CB 0.262 42.318 42.059 -0.004 0.000 1.119 102 L HN -0.645 7.452 8.230 0.004 0.135 0.464 103 V N 0.058 119.984 119.914 0.021 0.000 6.113 103 V HA 0.341 nan 4.120 nan 0.000 0.273 103 V C -0.320 175.800 176.094 0.043 0.000 1.580 103 V CA -1.260 61.060 62.300 0.034 0.000 0.634 103 V CB 0.569 32.420 31.823 0.046 0.000 1.447 103 V HN 0.042 8.486 8.190 0.019 -0.243 0.389 104 N N -1.413 117.330 118.700 0.071 0.000 2.197 104 N HA -0.102 nan 4.740 nan 0.000 0.184 104 N C -0.315 175.274 175.510 0.132 0.000 1.030 104 N CA 1.773 54.878 53.050 0.092 0.000 0.851 104 N CB 0.080 38.630 38.487 0.104 0.000 1.003 104 N HN -0.057 8.370 8.380 0.079 0.000 0.430 105 Y N 2.210 122.522 120.300 0.019 0.000 2.721 105 Y HA 0.154 nan 4.550 nan 0.000 0.328 105 Y C -2.405 173.509 175.900 0.023 0.000 1.003 105 Y CA -1.186 56.929 58.100 0.024 0.000 1.275 105 Y CB -0.073 38.406 38.460 0.032 0.000 1.097 105 Y HN -0.379 8.037 8.280 0.225 0.000 0.514 106 N N 6.491 125.029 118.700 -0.270 0.000 2.723 106 N HA 0.417 nan 4.740 nan 0.000 0.290 106 N C -2.019 173.317 175.510 -0.291 0.000 1.882 106 N CA -2.367 50.553 53.050 -0.216 0.000 0.851 106 N CB -0.083 38.350 38.487 -0.090 0.000 1.234 106 N HN -0.021 8.209 8.380 -0.250 0.000 0.491 107 P HA -0.156 nan 4.420 nan 0.000 0.218 107 P C -0.403 176.730 177.300 -0.277 0.000 1.148 107 P CA 2.533 65.418 63.100 -0.359 0.000 0.822 107 P CB 0.202 31.670 31.700 -0.386 0.000 0.784 108 I N -3.950 116.468 120.570 -0.254 0.000 2.810 108 I HA 0.039 nan 4.170 nan 0.000 0.262 108 I C 2.219 178.330 176.117 -0.010 0.000 1.131 108 I CA -0.073 61.115 61.300 -0.187 0.000 1.453 108 I CB -0.319 37.531 38.000 -0.250 0.000 1.161 108 I HN -0.350 7.937 8.210 -0.236 -0.219 0.444 109 A N -0.003 122.798 122.820 -0.032 0.000 2.019 109 A HA -0.255 nan 4.320 nan 0.000 0.219 109 A C 1.959 179.554 177.584 0.019 0.000 1.164 109 A CA 3.218 55.267 52.037 0.020 0.000 0.644 109 A CB -0.632 18.356 19.000 -0.019 0.000 0.805 109 A HN 0.158 8.626 8.150 -0.080 -0.366 0.449 110 E N -2.512 117.660 120.200 -0.046 0.000 2.153 110 E HA -0.303 nan 4.350 nan 0.000 0.194 110 E C 2.112 178.659 176.600 -0.087 0.000 0.988 110 E CA 2.655 59.017 56.400 -0.063 0.000 0.811 110 E CB -0.652 28.994 29.700 -0.090 0.000 0.746 110 E HN 0.034 8.329 8.360 -0.080 0.017 0.466 111 K N -1.700 118.625 120.400 -0.125 0.000 2.555 111 K HA -0.167 nan 4.320 nan 0.000 0.193 111 K C 0.860 177.165 176.600 -0.492 0.000 1.032 111 K CA 1.474 57.597 56.287 -0.274 0.000 1.004 111 K CB -0.090 32.213 32.500 -0.327 0.000 0.804 111 K HN -0.579 7.506 8.250 -0.093 0.109 0.496 112 H N -4.329 114.704 119.070 -0.062 0.000 2.916 112 H HA 0.224 nan 4.556 nan 0.000 0.262 112 H C -1.272 174.033 175.328 -0.038 0.000 1.178 112 H CA -0.636 55.383 56.048 -0.048 0.000 1.090 112 H CB 1.487 31.218 29.762 -0.050 0.000 1.657 112 H HN -0.433 7.637 8.280 -0.018 0.199 0.601 113 V N 0.808 120.736 119.914 0.022 0.000 2.617 113 V HA -0.323 nan 4.120 nan 0.000 0.304 113 V C 0.352 176.450 176.094 0.007 0.000 1.040 113 V CA 2.429 64.736 62.300 0.011 0.000 1.149 113 V CB -1.068 30.749 31.823 -0.011 0.000 0.914 113 V HN -0.553 7.628 8.190 -0.015 0.000 0.487 114 N N 2.339 121.046 118.700 0.012 0.000 2.965 114 N HA -0.252 nan 4.740 nan 0.000 0.232 114 N C -0.591 174.930 175.510 0.017 0.000 0.913 114 N CA 1.133 54.189 53.050 0.009 0.000 0.981 114 N CB -0.988 37.498 38.487 -0.002 0.000 1.077 114 N HN 0.725 9.114 8.380 0.015 0.000 0.589 115 G N -1.817 107.005 108.800 0.037 0.000 3.119 115 G HA2 0.335 nan 3.960 nan 0.000 0.206 115 G HA3 0.335 nan 3.960 nan 0.000 0.206 115 G C -2.507 172.426 174.900 0.054 0.000 1.313 115 G CA -0.081 45.052 45.100 0.056 0.000 1.010 115 G HN -0.256 7.856 8.290 0.045 0.205 0.578 116 T N -5.184 109.403 114.554 0.054 0.000 2.887 116 T HA 0.787 nan 4.350 nan 0.000 0.292 116 T C -1.758 172.899 174.700 -0.071 0.000 1.087 116 T CA -1.897 60.203 62.100 0.000 0.000 1.009 116 T CB 3.072 71.936 68.868 -0.007 0.000 1.203 116 T HN -0.213 8.074 8.240 0.079 0.000 0.518 117 M N -0.402 119.128 119.600 -0.116 0.000 2.378 117 M HA 0.441 nan 4.480 nan 0.000 0.289 117 M C -0.607 175.622 176.300 -0.117 0.000 1.136 117 M CA -0.863 54.319 55.300 -0.197 0.000 0.917 117 M CB 5.214 37.654 32.600 -0.267 0.000 1.669 117 M HN 0.596 8.840 8.290 -0.076 0.000 0.461 118 T N -1.405 113.091 114.554 -0.097 0.000 2.828 118 T HA 0.471 nan 4.350 nan 0.000 0.290 118 T C 1.293 175.951 174.700 -0.069 0.000 1.019 118 T CA -0.848 61.216 62.100 -0.060 0.000 1.031 118 T CB 1.223 70.076 68.868 -0.025 0.000 1.001 118 T HN 0.564 9.091 8.240 -0.108 -0.351 0.531 119 L N 1.172 122.354 121.223 -0.069 0.000 2.079 119 L HA -0.395 nan 4.340 nan 0.000 0.210 119 L C 1.692 178.553 176.870 -0.015 0.000 1.081 119 L CA 3.542 58.333 54.840 -0.083 0.000 0.752 119 L CB -0.873 41.099 42.059 -0.145 0.000 0.896 119 L HN 0.357 8.546 8.230 -0.068 0.000 0.433 120 A N -1.494 121.367 122.820 0.068 0.000 1.940 120 A HA -0.400 nan 4.320 nan 0.000 0.219 120 A C 1.990 179.625 177.584 0.084 0.000 1.176 120 A CA 3.365 55.537 52.037 0.226 0.000 0.631 120 A CB -1.030 18.116 19.000 0.244 0.000 0.814 120 A HN 0.196 8.374 8.150 0.046 0.000 0.446 121 E N -1.252 118.938 120.200 -0.018 0.000 2.152 121 E HA -0.287 nan 4.350 nan 0.000 0.192 121 E C 2.623 179.113 176.600 -0.185 0.000 0.983 121 E CA 2.727 59.069 56.400 -0.097 0.000 0.818 121 E CB -0.157 29.466 29.700 -0.129 0.000 0.758 121 E HN -0.601 7.658 8.360 -0.016 0.090 0.467 122 L N -0.561 120.558 121.223 -0.172 0.000 2.056 122 L HA -0.344 nan 4.340 nan 0.000 0.207 122 L C 2.176 178.888 176.870 -0.262 0.000 1.078 122 L CA 2.856 57.590 54.840 -0.175 0.000 0.749 122 L CB -0.402 41.583 42.059 -0.123 0.000 0.901 122 L HN 0.096 8.163 8.230 -0.131 0.085 0.433 123 G N -1.607 106.964 108.800 -0.382 0.000 2.459 123 G HA2 -0.443 nan 3.960 nan 0.000 0.217 123 G HA3 -0.443 nan 3.960 nan 0.000 0.217 123 G C 0.592 174.822 174.900 -1.116 0.000 1.183 123 G CA 2.171 46.847 45.100 -0.706 0.000 0.776 123 G HN 0.160 8.285 8.290 -0.275 0.000 0.552 124 A N 1.460 123.462 122.820 -1.364 0.000 1.883 124 A HA -0.293 nan 4.320 nan 0.000 0.217 124 A C 1.838 179.189 177.584 -0.388 0.000 1.186 124 A CA 3.096 54.481 52.037 -1.085 0.000 0.624 124 A CB -0.685 17.998 19.000 -0.529 0.000 0.822 124 A HN -0.047 7.431 8.150 -1.121 0.000 0.444 125 A N -2.468 120.219 122.820 -0.220 0.000 1.930 125 A HA -0.244 nan 4.320 nan 0.000 0.217 125 A C 2.062 179.650 177.584 0.007 0.000 1.175 125 A CA 2.682 54.707 52.037 -0.020 0.000 0.627 125 A CB -0.685 18.271 19.000 -0.074 0.000 0.815 125 A HN -0.018 7.967 8.150 -0.275 0.000 0.443 126 A N -1.359 121.407 122.820 -0.091 0.000 1.933 126 A HA -0.221 nan 4.320 nan 0.000 0.218 126 A C 1.391 178.971 177.584 -0.008 0.000 1.175 126 A CA 2.913 54.932 52.037 -0.030 0.000 0.628 126 A CB -0.501 18.462 19.000 -0.061 0.000 0.814 126 A HN -0.038 8.001 8.150 -0.185 0.000 0.444 127 L N -4.726 116.445 121.223 -0.086 0.000 2.168 127 L HA -0.180 nan 4.340 nan 0.000 0.203 127 L C 2.566 179.432 176.870 -0.006 0.000 1.078 127 L CA 1.994 56.821 54.840 -0.023 0.000 0.780 127 L CB 0.222 42.274 42.059 -0.012 0.000 0.939 127 L HN -0.462 7.537 8.230 -0.213 0.102 0.451 128 Q N -3.262 116.513 119.800 -0.043 0.000 2.331 128 Q HA -0.208 nan 4.340 nan 0.000 0.203 128 Q C 2.162 177.949 176.000 -0.356 0.000 0.944 128 Q CA 2.849 58.562 55.803 -0.150 0.000 0.892 128 Q CB 0.934 29.587 28.738 -0.143 0.000 0.983 128 Q HN 0.325 8.555 8.270 -0.065 0.000 0.482 129 Y N -3.360 116.966 120.300 0.044 0.000 2.563 129 Y HA 0.065 nan 4.550 nan 0.000 0.250 129 Y C -0.967 175.066 175.900 0.221 0.000 1.126 129 Y CA -1.018 57.144 58.100 0.104 0.000 1.231 129 Y CB 1.006 39.493 38.460 0.045 0.000 1.288 129 Y HN -0.583 7.768 8.280 0.178 0.037 0.537 130 S N -1.242 114.610 115.700 0.253 0.000 3.533 130 S HA -0.400 nan 4.470 nan 0.000 0.347 130 S C -0.460 174.355 174.600 0.357 0.000 1.101 130 S CA 0.836 59.179 58.200 0.238 0.000 1.009 130 S CB -0.644 62.651 63.200 0.159 0.000 0.916 130 S HN -0.157 8.249 8.310 0.160 0.000 0.496 131 D N 0.536 121.094 120.400 0.264 0.000 2.450 131 D HA -0.110 nan 4.640 nan 0.000 0.247 131 D C 0.408 176.799 176.300 0.152 0.000 1.162 131 D CA 0.766 54.871 54.000 0.174 0.000 0.879 131 D CB 0.695 41.520 40.800 0.042 0.000 1.163 131 D HN -0.597 7.888 8.370 0.217 0.015 0.472 132 N N 7.794 126.602 118.700 0.181 0.000 2.300 132 N HA -0.104 nan 4.740 nan 0.000 0.179 132 N C 2.331 177.882 175.510 0.070 0.000 1.016 132 N CA 2.350 55.476 53.050 0.126 0.000 0.876 132 N CB 0.155 38.727 38.487 0.143 0.000 0.979 132 N HN 0.684 9.205 8.380 0.235 0.000 0.432 133 T N 3.485 118.067 114.554 0.045 0.000 2.746 133 T HA -0.210 nan 4.350 nan 0.000 0.267 133 T C 1.343 176.049 174.700 0.010 0.000 1.039 133 T CA 4.499 66.612 62.100 0.021 0.000 1.142 133 T CB -0.630 68.240 68.868 0.003 0.000 0.866 133 T HN -0.386 7.960 8.240 0.044 -0.079 0.444 134 A N 1.503 124.323 122.820 0.000 0.000 1.908 134 A HA -0.276 nan 4.320 nan 0.000 0.218 134 A C 1.546 179.127 177.584 -0.005 0.000 1.181 134 A CA 3.128 55.152 52.037 -0.021 0.000 0.627 134 A CB -0.828 18.147 19.000 -0.042 0.000 0.818 134 A HN -0.051 8.458 8.150 0.004 -0.357 0.445 135 M N -1.387 118.227 119.600 0.022 0.000 2.080 135 M HA -0.405 nan 4.480 nan 0.000 0.260 135 M C 1.783 178.108 176.300 0.042 0.000 1.068 135 M CA 2.296 57.618 55.300 0.038 0.000 1.109 135 M CB -0.370 32.265 32.600 0.060 0.000 1.342 135 M HN -0.435 7.876 8.290 0.036 0.000 0.405 136 N N -0.619 118.105 118.700 0.041 0.000 2.166 136 N HA -0.326 nan 4.740 nan 0.000 0.186 136 N C 2.519 178.052 175.510 0.039 0.000 1.019 136 N CA 3.070 56.144 53.050 0.041 0.000 0.856 136 N CB -0.605 37.904 38.487 0.037 0.000 0.993 136 N HN -0.060 8.344 8.380 0.041 0.000 0.426 137 K N 0.411 120.828 120.400 0.028 0.000 2.097 137 K HA -0.222 nan 4.320 nan 0.000 0.205 137 K C 2.319 178.951 176.600 0.054 0.000 1.050 137 K CA 2.947 59.253 56.287 0.031 0.000 0.938 137 K CB -0.189 32.314 32.500 0.004 0.000 0.718 137 K HN -0.088 8.174 8.250 0.020 0.000 0.442 138 L N -0.688 120.560 121.223 0.042 0.000 2.093 138 L HA -0.299 nan 4.340 nan 0.000 0.208 138 L C 2.157 179.084 176.870 0.096 0.000 1.085 138 L CA 3.160 58.041 54.840 0.067 0.000 0.755 138 L CB -0.248 41.831 42.059 0.033 0.000 0.904 138 L HN -0.200 7.966 8.230 0.024 0.079 0.435 139 I N -0.825 119.788 120.570 0.072 0.000 2.252 139 I HA -0.565 nan 4.170 nan 0.000 0.245 139 I C 1.613 177.763 176.117 0.055 0.000 1.102 139 I CA 4.108 65.448 61.300 0.066 0.000 1.385 139 I CB -0.491 37.547 38.000 0.064 0.000 1.064 139 I HN 0.057 8.228 8.210 0.061 0.076 0.414 140 A N -0.526 122.329 122.820 0.058 0.000 1.883 140 A HA -0.369 nan 4.320 nan 0.000 0.217 140 A C 2.283 179.900 177.584 0.053 0.000 1.186 140 A CA 3.270 55.336 52.037 0.049 0.000 0.624 140 A CB -1.121 17.910 19.000 0.052 0.000 0.822 140 A HN 0.243 8.429 8.150 0.060 0.000 0.444 141 H N 0.624 119.698 119.070 0.006 0.000 2.290 141 H HA -0.243 nan 4.556 nan 0.000 0.298 141 H C 1.886 177.215 175.328 0.003 0.000 1.087 141 H CA 2.825 58.874 56.048 0.002 0.000 1.291 141 H CB 0.153 29.914 29.762 -0.002 0.000 1.369 141 H HN -0.205 8.180 8.280 0.175 0.000 0.492 142 L N -3.610 117.535 121.223 -0.131 0.000 2.362 142 L HA -0.174 nan 4.340 nan 0.000 0.219 142 L C 0.849 177.648 176.870 -0.118 0.000 1.134 142 L CA 0.954 55.694 54.840 -0.167 0.000 0.807 142 L CB 0.643 42.686 42.059 -0.026 0.000 0.927 142 L HN -0.109 8.155 8.230 0.057 0.000 0.447 143 G N -4.711 104.044 108.800 -0.075 0.000 2.134 143 G HA2 -0.261 nan 3.960 nan 0.000 0.209 143 G HA3 -0.261 nan 3.960 nan 0.000 0.209 143 G C -0.697 174.201 174.900 -0.003 0.000 0.993 143 G CA -0.559 44.517 45.100 -0.041 0.000 0.669 143 G HN -0.458 7.641 8.290 -0.059 0.155 0.519 144 G N -1.391 107.417 108.800 0.014 0.000 2.515 144 G HA2 -0.242 nan 3.960 nan 0.000 0.686 144 G HA3 -0.242 nan 3.960 nan 0.000 0.686 144 G C -2.543 172.391 174.900 0.055 0.000 1.274 144 G CA -0.536 44.584 45.100 0.033 0.000 0.874 144 G HN -0.255 8.042 8.290 0.012 0.000 0.631 145 P HA -0.255 nan 4.420 nan 0.000 0.216 145 P C 0.177 177.544 177.300 0.111 0.000 1.150 145 P CA 2.280 65.435 63.100 0.091 0.000 0.843 145 P CB 0.029 31.770 31.700 0.068 0.000 0.787 146 D N -4.669 115.781 120.400 0.083 0.000 2.178 146 D HA -0.289 nan 4.640 nan 0.000 0.201 146 D C 1.911 178.272 176.300 0.102 0.000 0.980 146 D CA 2.966 57.019 54.000 0.087 0.000 0.842 146 D CB -1.261 39.574 40.800 0.058 0.000 0.948 146 D HN 0.525 8.917 8.370 0.063 0.016 0.472 147 K N -1.053 119.399 120.400 0.088 0.000 2.097 147 K HA -0.130 nan 4.320 nan 0.000 0.205 147 K C 2.041 178.726 176.600 0.142 0.000 1.050 147 K CA 2.043 58.384 56.287 0.089 0.000 0.938 147 K CB -0.799 31.729 32.500 0.045 0.000 0.718 147 K HN -0.107 8.186 8.250 0.071 0.000 0.442 148 V N -1.036 118.978 119.914 0.167 0.000 2.343 148 V HA -0.249 nan 4.120 nan 0.000 0.247 148 V C 2.241 178.505 176.094 0.284 0.000 1.051 148 V CA 4.165 66.605 62.300 0.233 0.000 1.036 148 V CB -0.790 31.193 31.823 0.266 0.000 0.654 148 V HN -0.106 8.170 8.190 0.144 0.000 0.451 149 T N 1.216 115.960 114.554 0.317 0.000 2.746 149 T HA -0.313 nan 4.350 nan 0.000 0.267 149 T C 1.392 176.204 174.700 0.187 0.000 1.039 149 T CA 5.021 67.321 62.100 0.333 0.000 1.142 149 T CB -0.657 68.361 68.868 0.251 0.000 0.866 149 T HN -0.303 8.098 8.240 0.269 0.000 0.444 150 A N 1.618 124.527 122.820 0.149 0.000 1.933 150 A HA -0.220 nan 4.320 nan 0.000 0.218 150 A C 1.487 179.140 177.584 0.114 0.000 1.175 150 A CA 2.975 55.077 52.037 0.109 0.000 0.628 150 A CB -0.914 18.146 19.000 0.099 0.000 0.814 150 A HN -0.036 8.206 8.150 0.153 0.000 0.444 151 F N -0.014 119.938 119.950 0.002 0.000 2.134 151 F HA -0.469 nan 4.527 nan 0.000 0.299 151 F C 0.987 176.745 175.800 -0.070 0.000 1.097 151 F CA 2.143 60.125 58.000 -0.030 0.000 1.264 151 F CB -0.023 38.953 39.000 -0.039 0.000 1.001 151 F HN -0.018 8.451 8.300 0.282 0.000 0.479 152 A N -0.892 121.750 122.820 -0.296 0.000 1.933 152 A HA -0.358 nan 4.320 nan 0.000 0.218 152 A C 2.146 179.581 177.584 -0.249 0.000 1.175 152 A CA 3.169 54.952 52.037 -0.424 0.000 0.628 152 A CB -0.779 18.020 19.000 -0.336 0.000 0.814 152 A HN 0.181 8.225 8.150 -0.048 0.077 0.444 153 R N -2.544 117.894 120.500 -0.104 0.000 2.115 153 R HA -0.241 nan 4.340 nan 0.000 0.230 153 R C 3.033 179.276 176.300 -0.094 0.000 1.111 153 R CA 1.951 58.018 56.100 -0.055 0.000 0.976 153 R CB -0.613 29.687 30.300 0.000 0.000 0.870 153 R HN 0.077 8.232 8.270 -0.047 0.087 0.445 154 S N 1.043 116.663 115.700 -0.133 0.000 2.423 154 S HA -0.151 nan 4.470 nan 0.000 0.231 154 S C 1.143 175.642 174.600 -0.169 0.000 1.014 154 S CA 3.043 61.175 58.200 -0.114 0.000 0.965 154 S CB -0.462 62.700 63.200 -0.064 0.000 0.785 154 S HN -0.369 7.734 8.310 -0.146 0.119 0.495 155 L N -2.104 118.939 121.223 -0.300 0.000 2.610 155 L HA -0.016 nan 4.340 nan 0.000 0.232 155 L C 0.312 177.089 176.870 -0.156 0.000 1.149 155 L CA 0.151 54.829 54.840 -0.270 0.000 0.872 155 L CB -0.543 41.261 42.059 -0.425 0.000 0.992 155 L HN -0.732 7.140 8.230 -0.407 0.114 0.447 156 G N -2.739 105.992 108.800 -0.116 0.000 2.157 156 G HA2 -0.319 nan 3.960 nan 0.000 0.248 156 G HA3 -0.319 nan 3.960 nan 0.000 0.248 156 G C -1.189 173.679 174.900 -0.054 0.000 0.979 156 G CA -0.126 44.933 45.100 -0.067 0.000 0.650 156 G HN -0.263 7.750 8.290 -0.122 0.204 0.529 157 D N 1.190 121.546 120.400 -0.073 0.000 2.365 157 D HA 0.081 nan 4.640 nan 0.000 0.237 157 D C -0.392 175.922 176.300 0.023 0.000 1.190 157 D CA -0.593 53.393 54.000 -0.023 0.000 0.867 157 D CB 0.483 41.258 40.800 -0.042 0.000 1.050 157 D HN -0.371 7.868 8.370 -0.124 0.056 0.491 158 E N 4.999 125.220 120.200 0.035 0.000 2.479 158 E HA 0.132 nan 4.350 nan 0.000 0.193 158 E C 0.347 176.987 176.600 0.067 0.000 1.049 158 E CA 0.315 56.742 56.400 0.045 0.000 0.870 158 E CB -0.257 29.458 29.700 0.025 0.000 0.944 158 E HN 0.303 8.678 8.360 0.026 0.000 0.492 159 T N -0.510 114.101 114.554 0.095 0.000 3.004 159 T HA 0.136 nan 4.350 nan 0.000 0.243 159 T C 0.315 175.093 174.700 0.130 0.000 1.020 159 T CA 1.803 63.962 62.100 0.099 0.000 1.145 159 T CB 1.097 70.025 68.868 0.101 0.000 0.876 159 T HN -0.456 7.995 8.240 0.100 -0.151 0.449 160 F N 5.422 125.394 119.950 0.037 0.000 2.629 160 F HA -0.312 nan 4.527 nan 0.000 0.377 160 F C -1.821 174.004 175.800 0.042 0.000 1.101 160 F CA 1.347 59.377 58.000 0.050 0.000 1.301 160 F CB 0.875 39.904 39.000 0.048 0.000 1.062 160 F HN -0.115 8.773 8.300 0.312 -0.400 0.583 161 R N 5.605 125.791 120.500 -0.523 0.000 2.533 161 R HA 0.589 nan 4.340 nan 0.000 0.288 161 R C -2.590 173.412 176.300 -0.498 0.000 1.039 161 R CA -1.819 54.106 56.100 -0.291 0.000 0.909 161 R CB 2.745 32.972 30.300 -0.121 0.000 1.195 161 R HN 0.133 7.955 8.270 -0.747 0.000 0.438 162 L N 2.622 123.719 121.223 -0.210 0.000 2.305 162 L HA 0.305 nan 4.340 nan 0.000 0.284 162 L C -1.785 175.079 176.870 -0.009 0.000 1.013 162 L CA -0.840 53.938 54.840 -0.103 0.000 0.819 162 L CB 2.620 44.766 42.059 0.144 0.000 1.227 162 L HN 0.544 8.792 8.230 0.030 0.000 0.417 163 D N 5.508 125.889 120.400 -0.033 0.000 2.470 163 D HA 0.178 nan 4.640 nan 0.000 0.238 163 D C 0.186 176.488 176.300 0.003 0.000 1.054 163 D CA 1.593 55.586 54.000 -0.011 0.000 0.896 163 D CB 2.685 43.467 40.800 -0.029 0.000 1.118 163 D HN 0.775 9.483 8.370 -0.061 -0.375 0.497 164 R N -1.476 119.025 120.500 0.002 0.000 2.939 164 R HA 0.311 nan 4.340 nan 0.000 0.254 164 R C -0.613 175.703 176.300 0.026 0.000 1.123 164 R CA -0.838 55.269 56.100 0.012 0.000 1.020 164 R CB 3.530 33.833 30.300 0.004 0.000 1.206 164 R HN -0.237 8.467 8.270 -0.009 -0.440 0.491 165 T N -3.446 111.126 114.554 0.029 0.000 2.849 165 T HA 0.500 nan 4.350 nan 0.000 0.276 165 T C -0.956 173.765 174.700 0.036 0.000 0.971 165 T CA -2.139 59.984 62.100 0.038 0.000 0.949 165 T CB 1.578 70.468 68.868 0.037 0.000 1.093 165 T HN 0.247 8.502 8.240 0.025 0.000 0.545 166 A N -0.254 122.592 122.820 0.043 0.000 2.354 166 A HA 0.468 nan 4.320 nan 0.000 0.269 166 A C -1.367 176.243 177.584 0.043 0.000 1.109 166 A CA -2.528 49.537 52.037 0.046 0.000 0.800 166 A CB -0.597 18.439 19.000 0.060 0.000 1.045 166 A HN -0.065 8.425 8.150 0.047 -0.311 0.489 167 P HA 0.124 nan 4.420 nan 0.000 0.268 167 P C 0.514 177.830 177.300 0.026 0.000 1.329 167 P CA 0.360 63.483 63.100 0.038 0.000 0.899 167 P CB 0.779 32.505 31.700 0.043 0.000 1.378 168 T N -1.453 113.115 114.554 0.023 0.000 3.007 168 T HA -0.095 nan 4.350 nan 0.000 0.270 168 T C 1.964 176.670 174.700 0.011 0.000 1.107 168 T CA 2.566 64.677 62.100 0.017 0.000 1.118 168 T CB -1.063 67.813 68.868 0.015 0.000 0.889 168 T HN -0.255 7.950 8.240 0.025 0.050 0.506 169 L N -1.329 119.900 121.223 0.010 0.000 2.549 169 L HA -0.213 nan 4.340 nan 0.000 0.230 169 L C 0.380 177.246 176.870 -0.007 0.000 1.162 169 L CA 2.025 56.864 54.840 -0.003 0.000 0.834 169 L CB -1.599 40.461 42.059 0.002 0.000 0.947 169 L HN -0.467 7.747 8.230 0.017 0.026 0.452 170 N N -1.949 116.753 118.700 0.004 0.000 2.268 170 N HA 0.069 nan 4.740 nan 0.000 0.204 170 N C 1.000 176.524 175.510 0.024 0.000 1.124 170 N CA 1.069 54.122 53.050 0.005 0.000 0.838 170 N CB 0.347 38.837 38.487 0.005 0.000 0.994 170 N HN -0.200 8.009 8.380 0.010 0.178 0.489 171 T N -2.462 112.108 114.554 0.028 0.000 2.881 171 T HA -0.150 nan 4.350 nan 0.000 0.270 171 T C 0.605 175.370 174.700 0.110 0.000 1.068 171 T CA 1.690 63.829 62.100 0.065 0.000 1.131 171 T CB -0.280 68.617 68.868 0.048 0.000 0.871 171 T HN -0.480 7.711 8.240 0.014 0.058 0.479 172 A N 0.989 123.826 122.820 0.028 0.000 2.704 172 A HA -0.261 nan 4.320 nan 0.000 0.299 172 A C -0.115 177.369 177.584 -0.166 0.000 1.507 172 A CA 0.480 52.502 52.037 -0.027 0.000 0.776 172 A CB -1.648 17.373 19.000 0.035 0.000 1.027 172 A HN 0.112 8.244 8.150 -0.001 0.018 0.475 173 I N -0.520 119.935 120.570 -0.193 0.000 2.598 173 I HA -0.023 nan 4.170 nan 0.000 0.284 173 I C -1.428 174.400 176.117 -0.481 0.000 1.140 173 I CA -2.224 58.824 61.300 -0.420 0.000 1.420 173 I CB 0.247 38.154 38.000 -0.154 0.000 1.387 173 I HN -0.263 7.878 8.210 -0.095 0.012 0.553 174 P HA -0.191 nan 4.420 nan 0.000 0.260 174 P C -0.046 177.088 177.300 -0.278 0.000 1.172 174 P CA 1.279 64.119 63.100 -0.434 0.000 0.760 174 P CB -0.364 31.085 31.700 -0.419 0.000 0.773 175 G N 4.399 113.058 108.800 -0.234 0.000 2.205 175 G HA2 -0.500 nan 3.960 nan 0.000 0.261 175 G HA3 -0.500 nan 3.960 nan 0.000 0.261 175 G C -0.397 174.416 174.900 -0.144 0.000 0.980 175 G CA 0.123 45.120 45.100 -0.172 0.000 0.632 175 G HN 0.256 8.390 8.290 -0.260 0.000 0.533 176 D N 2.629 122.937 120.400 -0.153 0.000 2.348 176 D HA 0.240 nan 4.640 nan 0.000 0.253 176 D C -0.104 176.130 176.300 -0.110 0.000 1.161 176 D CA -2.865 51.065 54.000 -0.116 0.000 0.876 176 D CB 1.275 42.008 40.800 -0.112 0.000 1.160 176 D HN -0.463 7.719 8.370 -0.191 0.074 0.459 177 P HA -0.040 nan 4.420 nan 0.000 0.231 177 P C -0.611 176.637 177.300 -0.086 0.000 1.168 177 P CA 0.486 63.536 63.100 -0.083 0.000 0.779 177 P CB 0.868 32.530 31.700 -0.064 0.000 0.844 178 R N -0.098 120.354 120.500 -0.081 0.000 2.570 178 R HA -0.307 nan 4.340 nan 0.000 0.277 178 R C -0.302 175.935 176.300 -0.105 0.000 1.039 178 R CA 1.297 57.348 56.100 -0.082 0.000 1.065 178 R CB -0.049 30.214 30.300 -0.061 0.000 0.964 178 R HN -0.485 7.986 8.270 -0.076 -0.247 0.428 179 D N 0.158 120.476 120.400 -0.137 0.000 2.708 179 D HA -0.375 nan 4.640 nan 0.000 0.236 179 D C -1.078 175.106 176.300 -0.193 0.000 1.146 179 D CA 1.683 55.576 54.000 -0.179 0.000 0.662 179 D CB -1.451 39.283 40.800 -0.110 0.000 1.059 179 D HN 0.395 9.021 8.370 -0.134 -0.336 0.428 180 T N -8.825 105.608 114.554 -0.202 0.000 2.930 180 T HA 0.875 nan 4.350 nan 0.000 0.290 180 T C -2.070 172.554 174.700 -0.126 0.000 1.052 180 T CA -2.353 59.666 62.100 -0.136 0.000 1.017 180 T CB 4.230 73.047 68.868 -0.085 0.000 1.137 180 T HN -0.602 7.509 8.240 -0.215 0.000 0.511 181 T N 0.403 114.972 114.554 0.025 0.000 2.711 181 T HA 0.402 nan 4.350 nan 0.000 0.302 181 T C -2.374 172.478 174.700 0.253 0.000 1.373 181 T CA -1.001 61.177 62.100 0.130 0.000 1.000 181 T CB 2.392 71.389 68.868 0.215 0.000 1.483 181 T HN 0.071 8.349 8.240 0.064 0.000 0.499 182 T N -2.090 112.609 114.554 0.243 0.000 2.945 182 T HA 0.649 nan 4.350 nan 0.000 0.286 182 T C -0.515 174.308 174.700 0.205 0.000 1.025 182 T CA -3.182 59.082 62.100 0.274 0.000 1.039 182 T CB 0.619 69.588 68.868 0.168 0.000 1.068 182 T HN 0.125 8.482 8.240 0.195 0.000 0.497 183 P HA -0.219 nan 4.420 nan 0.000 0.216 183 P C 0.701 177.947 177.300 -0.090 0.000 1.153 183 P CA 2.804 65.807 63.100 -0.162 0.000 0.858 183 P CB 0.144 31.726 31.700 -0.197 0.000 0.789 184 L N -2.699 118.518 121.223 -0.011 0.000 2.109 184 L HA -0.208 nan 4.340 nan 0.000 0.207 184 L C 1.252 178.123 176.870 0.002 0.000 1.086 184 L CA 2.643 57.477 54.840 -0.012 0.000 0.760 184 L CB -0.624 41.438 42.059 0.006 0.000 0.910 184 L HN 0.042 8.197 8.230 0.029 0.093 0.437 185 A N -0.366 122.476 122.820 0.037 0.000 1.902 185 A HA -0.361 nan 4.320 nan 0.000 0.217 185 A C 1.914 179.531 177.584 0.055 0.000 1.181 185 A CA 3.194 55.264 52.037 0.054 0.000 0.623 185 A CB -0.787 18.272 19.000 0.099 0.000 0.818 185 A HN -0.397 7.787 8.150 0.056 0.000 0.443 186 M N -1.285 118.353 119.600 0.064 0.000 2.200 186 M HA -0.283 nan 4.480 nan 0.000 0.265 186 M C 1.774 178.065 176.300 -0.015 0.000 1.066 186 M CA 1.522 56.858 55.300 0.060 0.000 1.127 186 M CB -0.413 32.225 32.600 0.065 0.000 1.379 186 M HN -0.163 8.167 8.290 0.067 0.000 0.420 187 A N -0.789 121.995 122.820 -0.060 0.000 1.902 187 A HA -0.358 nan 4.320 nan 0.000 0.217 187 A C 2.112 179.666 177.584 -0.050 0.000 1.181 187 A CA 3.290 55.283 52.037 -0.072 0.000 0.623 187 A CB -0.981 17.966 19.000 -0.088 0.000 0.818 187 A HN 0.143 8.250 8.150 -0.071 0.000 0.443 188 Q N -2.004 117.775 119.800 -0.035 0.000 2.050 188 Q HA -0.418 nan 4.340 nan 0.000 0.202 188 Q C 2.693 178.674 176.000 -0.033 0.000 0.980 188 Q CA 3.737 59.521 55.803 -0.032 0.000 0.840 188 Q CB 0.071 28.795 28.738 -0.023 0.000 0.898 188 Q HN 0.077 8.330 8.270 -0.028 0.000 0.424 189 T N 3.226 117.764 114.554 -0.026 0.000 2.777 189 T HA -0.223 nan 4.350 nan 0.000 0.266 189 T C 2.051 176.736 174.700 -0.025 0.000 1.040 189 T CA 4.903 66.979 62.100 -0.040 0.000 1.141 189 T CB -0.433 68.408 68.868 -0.045 0.000 0.868 189 T HN -0.177 8.055 8.240 -0.013 0.000 0.444 190 L N 1.386 122.601 121.223 -0.012 0.000 2.083 190 L HA -0.272 nan 4.340 nan 0.000 0.209 190 L C 1.137 177.995 176.870 -0.020 0.000 1.083 190 L CA 3.051 57.889 54.840 -0.003 0.000 0.752 190 L CB -0.300 41.754 42.059 -0.009 0.000 0.899 190 L HN 0.201 8.424 8.230 -0.012 0.000 0.433 191 K N -0.226 120.149 120.400 -0.041 0.000 2.026 191 K HA -0.426 nan 4.320 nan 0.000 0.208 191 K C 2.084 178.666 176.600 -0.029 0.000 1.048 191 K CA 3.506 59.762 56.287 -0.052 0.000 0.929 191 K CB -0.547 31.916 32.500 -0.061 0.000 0.713 191 K HN 0.043 8.267 8.250 -0.044 0.000 0.439 192 N N -0.318 118.366 118.700 -0.027 0.000 2.166 192 N HA -0.246 nan 4.740 nan 0.000 0.186 192 N C 2.824 178.333 175.510 -0.001 0.000 1.019 192 N CA 2.984 56.022 53.050 -0.021 0.000 0.856 192 N CB -0.302 38.163 38.487 -0.037 0.000 0.993 192 N HN -0.201 8.160 8.380 -0.033 0.000 0.426 193 L N -2.250 118.979 121.223 0.010 0.000 2.109 193 L HA -0.205 nan 4.340 nan 0.000 0.207 193 L C 1.254 178.159 176.870 0.058 0.000 1.086 193 L CA 3.198 58.066 54.840 0.047 0.000 0.760 193 L CB 0.120 42.221 42.059 0.070 0.000 0.910 193 L HN 0.022 8.239 8.230 -0.001 0.013 0.437 194 T N -7.025 107.560 114.554 0.051 0.000 3.040 194 T HA 0.091 nan 4.350 nan 0.000 0.252 194 T C 0.892 175.646 174.700 0.090 0.000 1.064 194 T CA 2.129 64.280 62.100 0.084 0.000 1.110 194 T CB 1.518 70.444 68.868 0.096 0.000 0.921 194 T HN -0.289 7.968 8.240 0.029 0.000 0.480 195 L N -2.577 118.672 121.223 0.043 0.000 3.039 195 L HA 0.457 nan 4.340 nan 0.000 0.269 195 L C 0.106 176.987 176.870 0.019 0.000 1.169 195 L CA 0.056 54.919 54.840 0.038 0.000 0.986 195 L CB 1.837 43.891 42.059 -0.008 0.000 1.377 195 L HN 0.439 8.681 8.230 0.021 0.000 0.575 196 G N -0.937 107.870 108.800 0.012 0.000 3.234 196 G HA2 0.343 nan 3.960 nan 0.000 0.159 196 G HA3 0.343 nan 3.960 nan 0.000 0.159 196 G C -0.721 174.183 174.900 0.007 0.000 1.175 196 G CA -0.512 44.590 45.100 0.003 0.000 0.900 196 G HN -0.834 7.465 8.290 0.016 0.000 0.621 197 K N 0.061 120.461 120.400 -0.001 0.000 2.418 197 K HA 0.047 nan 4.320 nan 0.000 0.195 197 K C 1.250 177.854 176.600 0.007 0.000 1.035 197 K CA 1.641 57.929 56.287 0.001 0.000 1.003 197 K CB -0.072 32.424 32.500 -0.007 0.000 0.793 197 K HN 0.355 8.600 8.250 -0.007 0.000 0.494 198 A N -1.453 121.372 122.820 0.008 0.000 1.902 198 A HA -0.151 nan 4.320 nan 0.000 0.217 198 A C -0.852 176.770 177.584 0.062 0.000 1.181 198 A CA 2.322 54.369 52.037 0.018 0.000 0.623 198 A CB 0.540 19.548 19.000 0.012 0.000 0.818 198 A HN -0.439 7.657 8.150 0.006 0.057 0.443 199 L N -4.039 117.220 121.223 0.060 0.000 2.354 199 L HA 0.359 nan 4.340 nan 0.000 0.269 199 L C -0.637 176.252 176.870 0.031 0.000 1.005 199 L CA -2.399 52.478 54.840 0.062 0.000 0.819 199 L CB 2.895 44.992 42.059 0.064 0.000 1.311 199 L HN -0.602 7.655 8.230 0.046 0.000 0.423 200 A N 2.048 124.882 122.820 0.022 0.000 2.448 200 A HA -0.024 nan 4.320 nan 0.000 0.239 200 A C 0.182 177.762 177.584 -0.006 0.000 1.080 200 A CA -0.227 51.814 52.037 0.006 0.000 0.779 200 A CB 0.821 19.821 19.000 0.001 0.000 1.026 200 A HN 0.346 8.887 8.150 0.030 -0.373 0.499 201 E N 1.581 121.775 120.200 -0.011 0.000 2.058 201 E HA -0.285 nan 4.350 nan 0.000 0.194 201 E C 2.123 178.700 176.600 -0.038 0.000 0.997 201 E CA 3.631 60.019 56.400 -0.019 0.000 0.801 201 E CB -0.824 28.865 29.700 -0.018 0.000 0.746 201 E HN 0.553 8.908 8.360 -0.009 0.000 0.450 202 T N 0.624 115.151 114.554 -0.046 0.000 2.720 202 T HA -0.236 nan 4.350 nan 0.000 0.268 202 T C 2.681 177.324 174.700 -0.096 0.000 1.037 202 T CA 4.079 66.137 62.100 -0.069 0.000 1.144 202 T CB -0.676 68.154 68.868 -0.064 0.000 0.864 202 T HN 0.064 8.282 8.240 -0.037 0.000 0.444 203 Q N 1.269 121.024 119.800 -0.076 0.000 2.079 203 Q HA -0.209 nan 4.340 nan 0.000 0.200 203 Q C 1.959 177.908 176.000 -0.085 0.000 0.974 203 Q CA 3.287 59.036 55.803 -0.090 0.000 0.840 203 Q CB -0.817 27.896 28.738 -0.040 0.000 0.898 203 Q HN -0.406 7.833 8.270 -0.051 0.000 0.430 204 R N 0.118 120.594 120.500 -0.040 0.000 2.083 204 R HA -0.414 nan 4.340 nan 0.000 0.237 204 R C 2.033 178.310 176.300 -0.038 0.000 1.137 204 R CA 3.259 59.351 56.100 -0.013 0.000 0.951 204 R CB -0.014 30.291 30.300 0.009 0.000 0.851 204 R HN 0.218 8.472 8.270 -0.027 0.000 0.434 205 A N -2.300 120.480 122.820 -0.066 0.000 1.908 205 A HA -0.315 nan 4.320 nan 0.000 0.218 205 A C 2.124 179.603 177.584 -0.175 0.000 1.181 205 A CA 3.110 55.089 52.037 -0.097 0.000 0.627 205 A CB -1.018 17.923 19.000 -0.097 0.000 0.818 205 A HN 0.257 8.372 8.150 -0.059 0.000 0.445 206 Q N -0.714 118.928 119.800 -0.264 0.000 2.050 206 Q HA -0.253 nan 4.340 nan 0.000 0.202 206 Q C 2.077 177.718 176.000 -0.598 0.000 0.980 206 Q CA 2.478 57.972 55.803 -0.514 0.000 0.840 206 Q CB -0.284 28.082 28.738 -0.620 0.000 0.898 206 Q HN -0.458 7.680 8.270 -0.220 0.000 0.424 207 L N -0.698 120.332 121.223 -0.321 0.000 2.042 207 L HA -0.361 nan 4.340 nan 0.000 0.210 207 L C 1.919 178.820 176.870 0.051 0.000 1.076 207 L CA 3.440 58.249 54.840 -0.052 0.000 0.749 207 L CB -0.290 41.805 42.059 0.059 0.000 0.893 207 L HN -0.006 8.073 8.230 -0.251 0.000 0.432 208 V N -1.684 118.244 119.914 0.024 0.000 2.407 208 V HA -0.539 nan 4.120 nan 0.000 0.248 208 V C 1.959 178.078 176.094 0.041 0.000 1.055 208 V CA 4.776 67.133 62.300 0.095 0.000 1.049 208 V CB -1.184 30.691 31.823 0.087 0.000 0.662 208 V HN -0.070 8.106 8.190 -0.022 0.000 0.455 209 T N 2.667 117.185 114.554 -0.060 0.000 2.746 209 T HA -0.264 nan 4.350 nan 0.000 0.267 209 T C 1.616 176.383 174.700 0.111 0.000 1.039 209 T CA 4.720 66.793 62.100 -0.045 0.000 1.142 209 T CB -0.503 68.279 68.868 -0.143 0.000 0.866 209 T HN -0.033 8.128 8.240 -0.131 0.000 0.444 210 W N 0.220 121.539 121.300 0.031 0.000 2.358 210 W HA -0.209 nan 4.660 nan 0.000 0.303 210 W C 2.494 179.041 176.519 0.047 0.000 1.208 210 W CA 1.491 58.860 57.345 0.039 0.000 1.274 210 W CB -0.950 28.537 29.460 0.045 0.000 1.138 210 W HN -0.017 8.135 8.180 -0.046 0.000 0.515 211 L N -1.572 119.825 121.223 0.290 0.000 2.056 211 L HA -0.431 nan 4.340 nan 0.000 0.207 211 L C 2.078 179.053 176.870 0.175 0.000 1.078 211 L CA 3.087 58.056 54.840 0.214 0.000 0.749 211 L CB -0.451 41.742 42.059 0.222 0.000 0.901 211 L HN 0.070 8.471 8.230 0.285 0.000 0.433 212 K N -1.460 119.036 120.400 0.160 0.000 2.209 212 K HA -0.244 nan 4.320 nan 0.000 0.204 212 K C 2.876 179.526 176.600 0.083 0.000 1.048 212 K CA 2.861 59.216 56.287 0.114 0.000 0.940 212 K CB -0.327 32.191 32.500 0.029 0.000 0.729 212 K HN 0.119 8.463 8.250 0.157 0.000 0.451 213 G N -2.360 106.497 108.800 0.096 0.000 3.088 213 G HA2 -0.058 nan 3.960 nan 0.000 0.212 213 G HA3 -0.058 nan 3.960 nan 0.000 0.212 213 G C -0.516 174.387 174.900 0.006 0.000 1.173 213 G CA -0.761 44.377 45.100 0.065 0.000 0.779 213 G HN -0.494 7.743 8.290 0.135 0.135 0.540 214 N N 1.169 119.878 118.700 0.016 0.000 2.357 214 N HA -0.185 nan 4.740 nan 0.000 0.257 214 N C 0.503 175.953 175.510 -0.100 0.000 1.250 214 N CA 0.841 53.864 53.050 -0.046 0.000 0.862 214 N CB 0.786 39.281 38.487 0.013 0.000 1.066 214 N HN -0.716 7.520 8.380 0.063 0.182 0.468 215 T N -0.825 113.599 114.554 -0.217 0.000 3.001 215 T HA 0.265 nan 4.350 nan 0.000 0.251 215 T C 1.215 175.860 174.700 -0.092 0.000 1.040 215 T CA 0.874 62.858 62.100 -0.193 0.000 0.985 215 T CB 0.495 69.124 68.868 -0.400 0.000 1.011 215 T HN 0.078 8.136 8.240 -0.302 0.000 0.509 216 T N -0.965 113.550 114.554 -0.065 0.000 3.086 216 T HA 0.216 nan 4.350 nan 0.000 0.250 216 T C 1.145 175.849 174.700 0.006 0.000 1.074 216 T CA 1.322 63.417 62.100 -0.007 0.000 0.988 216 T CB 0.063 68.937 68.868 0.010 0.000 0.988 216 T HN -0.413 8.056 8.240 -0.086 -0.281 0.530 217 G N 0.550 109.355 108.800 0.007 0.000 3.337 217 G HA2 0.252 nan 3.960 nan 0.000 0.246 217 G HA3 0.252 nan 3.960 nan 0.000 0.246 217 G C 0.491 175.402 174.900 0.019 0.000 1.131 217 G CA -0.655 44.458 45.100 0.020 0.000 0.773 217 G HN 0.338 8.574 8.290 -0.002 0.053 0.544 218 S N 2.592 118.301 115.700 0.014 0.000 2.382 218 S HA -0.308 nan 4.470 nan 0.000 0.228 218 S C 0.419 175.023 174.600 0.006 0.000 1.027 218 S CA 2.655 60.863 58.200 0.012 0.000 0.991 218 S CB -0.179 63.028 63.200 0.011 0.000 0.823 218 S HN 0.047 8.364 8.310 0.012 0.000 0.469 219 A N -2.166 120.657 122.820 0.005 0.000 2.251 219 A HA 0.215 nan 4.320 nan 0.000 0.209 219 A C -0.331 177.249 177.584 -0.007 0.000 1.187 219 A CA 0.181 52.216 52.037 -0.003 0.000 0.823 219 A CB 0.382 19.381 19.000 -0.001 0.000 0.846 219 A HN 0.270 8.404 8.150 0.009 0.021 0.486 220 S N -0.880 114.821 115.700 0.002 0.000 3.651 220 S HA 0.079 nan 4.470 nan 0.000 0.201 220 S C 1.840 176.438 174.600 -0.003 0.000 1.028 220 S CA -0.518 57.683 58.200 0.000 0.000 1.564 220 S CB 0.953 64.164 63.200 0.018 0.000 0.787 220 S HN -0.764 7.382 8.310 0.008 0.169 0.627 221 I N 3.067 123.641 120.570 0.007 0.000 2.185 221 I HA -0.501 nan 4.170 nan 0.000 0.246 221 I C 2.092 178.218 176.117 0.014 0.000 1.088 221 I CA 4.316 65.621 61.300 0.008 0.000 1.347 221 I CB -0.237 37.774 38.000 0.020 0.000 1.041 221 I HN -0.317 8.114 8.210 0.015 -0.213 0.415 222 R N -1.494 119.022 120.500 0.028 0.000 2.117 222 R HA -0.365 nan 4.340 nan 0.000 0.243 222 R C 2.438 178.736 176.300 -0.004 0.000 1.143 222 R CA 3.347 59.466 56.100 0.031 0.000 0.968 222 R CB -0.545 29.779 30.300 0.039 0.000 0.863 222 R HN 0.121 8.410 8.270 0.031 0.000 0.444 223 A N -2.242 120.569 122.820 -0.015 0.000 2.119 223 A HA 0.004 nan 4.320 nan 0.000 0.217 223 A C 1.182 178.733 177.584 -0.055 0.000 1.153 223 A CA 1.908 53.925 52.037 -0.033 0.000 0.692 223 A CB -0.502 18.481 19.000 -0.028 0.000 0.799 223 A HN -0.271 7.746 8.150 -0.008 0.128 0.458 224 G N -4.368 104.398 108.800 -0.056 0.000 3.088 224 G HA2 0.144 nan 3.960 nan 0.000 0.217 224 G HA3 0.144 nan 3.960 nan 0.000 0.217 224 G C -0.926 173.904 174.900 -0.116 0.000 1.159 224 G CA -0.567 44.488 45.100 -0.076 0.000 0.760 224 G HN -0.338 7.768 8.290 -0.038 0.161 0.550 225 L N -1.201 119.941 121.223 -0.135 0.000 2.334 225 L HA 0.455 nan 4.340 nan 0.000 0.270 225 L C -1.892 174.723 176.870 -0.425 0.000 1.018 225 L CA -3.175 51.499 54.840 -0.276 0.000 0.811 225 L CB 0.377 42.367 42.059 -0.114 0.000 1.271 225 L HN -0.686 7.313 8.230 -0.092 0.176 0.443 226 P HA 0.023 nan 4.420 nan 0.000 0.262 226 P C -0.363 176.697 177.300 -0.400 0.000 1.182 226 P CA -0.217 62.457 63.100 -0.710 0.000 0.761 226 P CB 0.642 31.627 31.700 -1.191 0.000 0.795 227 K N 4.910 125.192 120.400 -0.196 0.000 2.211 227 K HA -0.217 nan 4.320 nan 0.000 0.204 227 K C 0.709 177.317 176.600 0.012 0.000 1.047 227 K CA 2.546 58.793 56.287 -0.067 0.000 0.935 227 K CB -0.350 32.125 32.500 -0.042 0.000 0.728 227 K HN 0.474 8.610 8.250 -0.190 0.000 0.452 228 S N -2.747 112.969 115.700 0.027 0.000 2.481 228 S HA -0.130 nan 4.470 nan 0.000 0.231 228 S C -0.640 174.152 174.600 0.321 0.000 0.996 228 S CA 0.838 59.129 58.200 0.152 0.000 0.942 228 S CB 0.144 63.450 63.200 0.178 0.000 0.768 228 S HN -0.423 7.824 8.310 -0.055 0.030 0.520 229 W N 0.361 121.697 121.300 0.061 0.000 2.190 229 W HA -0.068 nan 4.660 nan 0.000 0.330 229 W C 0.433 177.021 176.519 0.115 0.000 1.299 229 W CA -0.655 56.745 57.345 0.092 0.000 1.215 229 W CB 0.317 29.828 29.460 0.086 0.000 1.147 229 W HN -0.723 7.441 8.180 0.230 0.153 0.563 230 V N 4.475 124.607 119.914 0.364 0.000 2.465 230 V HA 0.163 nan 4.120 nan 0.000 0.279 230 V C -1.383 174.990 176.094 0.467 0.000 1.045 230 V CA -0.173 62.312 62.300 0.309 0.000 0.938 230 V CB 0.517 32.442 31.823 0.171 0.000 0.986 230 V HN 0.028 8.419 8.190 0.335 0.000 0.467 231 V N 5.480 125.613 119.914 0.365 0.000 2.588 231 V HA 0.618 nan 4.120 nan 0.000 0.304 231 V C -0.702 175.595 176.094 0.339 0.000 1.042 231 V CA -1.479 61.030 62.300 0.348 0.000 0.877 231 V CB 3.003 34.959 31.823 0.221 0.000 0.996 231 V HN 0.305 8.652 8.190 0.261 0.000 0.425 232 G N 5.707 114.750 108.800 0.404 0.000 2.416 232 G HA2 0.475 nan 3.960 nan 0.000 0.324 232 G HA3 0.475 nan 3.960 nan 0.000 0.324 232 G C -2.481 172.526 174.900 0.178 0.000 1.194 232 G CA -1.026 44.256 45.100 0.304 0.000 0.922 232 G HN 0.863 9.408 8.290 0.425 0.000 0.467 233 D N 2.403 122.884 120.400 0.134 0.000 2.583 233 D HA 0.647 nan 4.640 nan 0.000 0.248 233 D C -2.156 174.199 176.300 0.093 0.000 1.209 233 D CA -1.561 52.498 54.000 0.098 0.000 0.848 233 D CB 3.848 44.694 40.800 0.077 0.000 1.431 233 D HN -0.320 8.129 8.370 0.131 0.000 0.436 234 K N -0.630 119.824 120.400 0.090 0.000 2.545 234 K HA 0.400 nan 4.320 nan 0.000 0.252 234 K C -0.508 176.148 176.600 0.092 0.000 0.948 234 K CA -1.846 54.495 56.287 0.091 0.000 0.827 234 K CB 2.915 35.482 32.500 0.111 0.000 1.128 234 K HN 0.670 8.971 8.250 0.085 0.000 0.429 235 T N 2.828 117.426 114.554 0.073 0.000 2.849 235 T HA 0.640 nan 4.350 nan 0.000 0.284 235 T C -0.606 174.136 174.700 0.071 0.000 1.004 235 T CA -2.268 59.875 62.100 0.071 0.000 1.021 235 T CB 1.227 70.121 68.868 0.043 0.000 1.013 235 T HN 0.253 8.528 8.240 0.059 0.000 0.527 236 G N -0.669 108.173 108.800 0.071 0.000 2.706 236 G HA2 0.448 nan 3.960 nan 0.000 0.297 236 G HA3 0.448 nan 3.960 nan 0.000 0.297 236 G C -3.161 171.753 174.900 0.025 0.000 1.403 236 G CA -0.868 44.258 45.100 0.042 0.000 0.954 236 G HN 0.304 8.547 8.290 0.085 0.098 0.500 237 S N 0.108 115.806 115.700 -0.003 0.000 2.579 237 S HA 0.890 nan 4.470 nan 0.000 0.272 237 S C -1.120 173.476 174.600 -0.006 0.000 1.141 237 S CA -1.765 56.437 58.200 0.004 0.000 0.843 237 S CB 3.460 66.657 63.200 -0.005 0.000 1.122 237 S HN 0.086 8.383 8.310 -0.020 0.000 0.468 241 Y N -2.808 117.476 120.300 -0.028 0.000 3.825 241 Y HA -0.520 nan 4.550 nan 0.000 0.221 241 Y C -0.008 175.869 175.900 -0.039 0.000 1.195 241 Y CA 0.760 58.836 58.100 -0.040 0.000 1.699 241 Y CB -1.635 36.788 38.460 -0.062 0.000 1.531 241 Y HN 0.655 8.679 8.280 -0.289 0.082 0.640 242 G N -3.963 104.873 108.800 0.062 0.000 2.321 242 G HA2 -0.580 nan 3.960 nan 0.000 0.287 242 G HA3 -0.580 nan 3.960 nan 0.000 0.287 242 G C -0.443 174.526 174.900 0.116 0.000 1.018 242 G CA 0.375 45.525 45.100 0.083 0.000 0.855 242 G HN 0.215 8.482 8.290 0.010 0.030 0.507 243 T N 3.318 117.930 114.554 0.096 0.000 2.799 243 T HA -0.026 nan 4.350 nan 0.000 0.296 243 T C -0.737 174.033 174.700 0.118 0.000 0.947 243 T CA 1.872 64.026 62.100 0.091 0.000 1.141 243 T CB 0.147 69.046 68.868 0.053 0.000 0.891 243 T HN -0.700 7.466 8.240 0.093 0.131 0.533 244 T N 10.349 125.021 114.554 0.196 0.000 2.906 244 T HA 0.461 nan 4.350 nan 0.000 0.302 244 T C -1.634 173.188 174.700 0.204 0.000 1.002 244 T CA -0.481 61.736 62.100 0.194 0.000 0.988 244 T CB 0.949 69.965 68.868 0.246 0.000 0.972 244 T HN 0.793 9.072 8.240 0.247 0.109 0.447 245 N N 5.522 124.314 118.700 0.154 0.000 2.328 245 N HA 0.751 nan 4.740 nan 0.000 0.299 245 N C -2.267 173.356 175.510 0.188 0.000 1.179 245 N CA -1.123 52.066 53.050 0.232 0.000 0.793 245 N CB 4.147 42.756 38.487 0.203 0.000 1.366 245 N HN 0.784 9.231 8.380 0.112 0.000 0.493 246 D N -0.201 120.321 120.400 0.202 0.000 2.836 246 D HA 0.567 nan 4.640 nan 0.000 0.215 246 D C -2.295 174.042 176.300 0.062 0.000 1.255 246 D CA 0.093 54.162 54.000 0.115 0.000 0.822 246 D CB 3.627 44.468 40.800 0.067 0.000 1.656 246 D HN 0.617 9.144 8.370 0.261 0.000 0.511 247 I N -1.635 118.971 120.570 0.060 0.000 2.465 247 I HA 1.100 nan 4.170 nan 0.000 0.291 247 I C -2.450 173.676 176.117 0.015 0.000 1.014 247 I CA -2.539 58.760 61.300 -0.001 0.000 1.093 247 I CB 3.110 41.120 38.000 0.017 0.000 1.267 247 I HN 0.472 8.737 8.210 0.093 0.000 0.431 248 A N 5.081 127.890 122.820 -0.019 0.000 2.486 248 A HA 0.821 nan 4.320 nan 0.000 0.300 248 A C -2.346 175.188 177.584 -0.083 0.000 1.048 248 A CA -1.424 50.606 52.037 -0.012 0.000 0.696 248 A CB 3.635 22.640 19.000 0.009 0.000 1.278 248 A HN 0.904 9.023 8.150 -0.051 0.000 0.405 249 V N 2.119 121.957 119.914 -0.126 0.000 2.435 249 V HA 0.725 nan 4.120 nan 0.000 0.290 249 V C -1.333 174.471 176.094 -0.484 0.000 1.030 249 V CA -1.041 61.023 62.300 -0.393 0.000 0.881 249 V CB 1.344 32.840 31.823 -0.545 0.000 0.983 249 V HN 0.459 8.628 8.190 -0.034 0.000 0.445 250 I N 4.286 124.540 120.570 -0.527 0.000 2.436 250 I HA 0.563 nan 4.170 nan 0.000 0.289 250 I C -1.233 174.619 176.117 -0.441 0.000 1.010 250 I CA -0.864 60.280 61.300 -0.261 0.000 1.098 250 I CB 2.868 40.818 38.000 -0.083 0.000 1.266 250 I HN 0.834 8.716 8.210 -0.548 0.000 0.434 251 W N 6.335 127.570 121.300 -0.108 0.000 2.296 251 W HA 0.484 nan 4.660 nan 0.000 0.333 251 W C -1.887 174.437 176.519 -0.326 0.000 0.931 251 W CA -2.364 54.880 57.345 -0.169 0.000 1.538 251 W CB 0.047 29.457 29.460 -0.083 0.000 1.417 251 W HN 1.071 9.371 8.180 0.379 0.107 0.380 255 N N -0.977 117.648 118.700 -0.126 0.000 2.387 255 N HA 0.216 nan 4.740 nan 0.000 0.259 255 N C -1.331 173.798 175.510 -0.635 0.000 1.369 255 N CA 0.247 53.123 53.050 -0.290 0.000 0.867 255 N CB 0.485 38.794 38.487 -0.297 0.000 1.341 255 N HN -0.119 8.201 8.380 -0.099 0.000 0.495 256 H N 0.687 119.701 119.070 -0.094 0.000 3.008 256 H HA 0.120 nan 4.556 nan 0.000 0.354 256 H C -1.372 173.885 175.328 -0.118 0.000 1.252 256 H CA -0.847 55.138 56.048 -0.106 0.000 1.117 256 H CB 3.019 32.695 29.762 -0.144 0.000 1.857 256 H HN -0.677 7.521 8.280 -0.136 0.000 0.547 257 A N 2.141 124.991 122.820 0.049 0.000 2.406 257 A HA 0.110 nan 4.320 nan 0.000 0.243 257 A C -1.556 175.959 177.584 -0.115 0.000 1.082 257 A CA -0.835 51.188 52.037 -0.024 0.000 0.786 257 A CB -0.528 18.458 19.000 -0.023 0.000 1.029 257 A HN 0.257 8.473 8.150 0.111 0.000 0.495 258 P HA 0.058 nan 4.420 nan 0.000 0.269 258 P C -1.546 175.574 177.300 -0.299 0.000 1.215 258 P CA 0.242 63.125 63.100 -0.360 0.000 0.780 258 P CB 0.432 31.801 31.700 -0.552 0.000 0.898 259 L N 0.454 121.473 121.223 -0.341 0.000 2.346 259 L HA 0.703 nan 4.340 nan 0.000 0.274 259 L C -1.203 175.516 176.870 -0.252 0.000 1.007 259 L CA -1.018 53.679 54.840 -0.239 0.000 0.818 259 L CB 2.917 44.866 42.059 -0.183 0.000 1.284 259 L HN 0.364 8.340 8.230 -0.424 0.000 0.424 260 V N 2.084 121.887 119.914 -0.186 0.000 2.417 260 V HA 0.703 nan 4.120 nan 0.000 0.291 260 V C -1.891 174.130 176.094 -0.120 0.000 1.024 260 V CA -1.005 61.196 62.300 -0.165 0.000 0.861 260 V CB 1.174 32.911 31.823 -0.142 0.000 0.985 260 V HN 0.571 8.669 8.190 -0.154 0.000 0.436 261 L N 9.070 130.227 121.223 -0.109 0.000 2.381 261 L HA 0.815 nan 4.340 nan 0.000 0.274 261 L C -2.595 174.203 176.870 -0.119 0.000 0.988 261 L CA -0.976 53.807 54.840 -0.095 0.000 0.824 261 L CB 4.018 46.041 42.059 -0.060 0.000 1.263 261 L HN 0.629 8.791 8.230 -0.113 0.000 0.410 262 V N 7.301 127.113 119.914 -0.171 0.000 2.448 262 V HA 0.627 nan 4.120 nan 0.000 0.295 262 V C -1.622 174.294 176.094 -0.297 0.000 1.025 262 V CA -1.457 60.666 62.300 -0.294 0.000 0.859 262 V CB 2.211 33.763 31.823 -0.451 0.000 0.988 262 V HN 0.805 8.901 8.190 -0.156 0.000 0.431 263 T N 5.575 119.987 114.554 -0.236 0.000 2.833 263 T HA 0.698 nan 4.350 nan 0.000 0.297 263 T C -1.361 173.347 174.700 0.013 0.000 1.015 263 T CA -2.376 59.649 62.100 -0.125 0.000 0.963 263 T CB 0.532 69.376 68.868 -0.040 0.000 0.955 263 T HN 0.737 8.863 8.240 -0.189 0.000 0.449 264 Y N 5.557 125.729 120.300 -0.214 0.000 2.409 264 Y HA 0.940 nan 4.550 nan 0.000 0.339 264 Y C -2.162 173.682 175.900 -0.094 0.000 1.033 264 Y CA -3.553 54.380 58.100 -0.277 0.000 1.094 264 Y CB 3.215 41.225 38.460 -0.749 0.000 1.210 264 Y HN 0.829 8.997 8.280 -0.186 0.000 0.456 265 F N 4.022 124.045 119.950 0.122 0.000 2.588 265 F HA 0.610 nan 4.527 nan 0.000 0.314 265 F C -2.738 173.198 175.800 0.227 0.000 1.134 265 F CA -0.594 57.523 58.000 0.194 0.000 0.961 265 F CB 3.857 42.927 39.000 0.116 0.000 1.239 265 F HN -0.061 8.619 8.300 0.314 -0.192 0.448 266 T N 7.843 122.104 114.554 -0.488 0.000 2.883 266 T HA 0.716 nan 4.350 nan 0.000 0.301 266 T C -2.602 171.769 174.700 -0.548 0.000 1.158 266 T CA -1.088 60.801 62.100 -0.351 0.000 1.007 266 T CB 3.230 72.044 68.868 -0.091 0.000 1.186 266 T HN 0.848 8.710 8.240 -0.629 0.000 0.499 267 Q N 3.831 123.480 119.800 -0.251 0.000 2.399 267 Q HA 0.585 nan 4.340 nan 0.000 0.276 267 Q C -1.982 174.043 176.000 0.042 0.000 1.098 267 Q CA -3.299 52.423 55.803 -0.134 0.000 0.827 267 Q CB 1.618 30.325 28.738 -0.052 0.000 1.386 267 Q HN 0.264 8.476 8.270 -0.098 0.000 0.443 268 P HA -0.094 nan 4.420 nan 0.000 0.223 268 P C -1.371 176.062 177.300 0.221 0.000 1.151 268 P CA 0.978 64.134 63.100 0.093 0.000 0.787 268 P CB 0.333 32.057 31.700 0.040 0.000 0.788 269 E N -3.013 117.279 120.200 0.153 0.000 2.183 269 E HA 0.110 nan 4.350 nan 0.000 0.271 269 E C -0.124 176.314 176.600 -0.269 0.000 0.919 269 E CA -1.693 54.719 56.400 0.019 0.000 0.781 269 E CB 1.130 30.819 29.700 -0.018 0.000 1.140 269 E HN -0.449 7.927 8.360 0.109 0.049 0.402 270 Q N 4.465 123.871 119.800 -0.658 0.000 2.096 270 Q HA -0.342 nan 4.340 nan 0.000 0.204 270 Q C 1.263 176.936 176.000 -0.544 0.000 0.982 270 Q CA 3.636 58.725 55.803 -1.190 0.000 0.850 270 Q CB 0.299 28.541 28.738 -0.828 0.000 0.901 270 Q HN 0.750 8.788 8.270 -0.386 0.000 0.422 271 K N -3.016 117.213 120.400 -0.286 0.000 2.493 271 K HA 0.006 nan 4.320 nan 0.000 0.207 271 K C -1.156 175.389 176.600 -0.092 0.000 1.033 271 K CA -1.682 54.510 56.287 -0.157 0.000 1.161 271 K CB -0.639 31.794 32.500 -0.112 0.000 0.873 271 K HN -0.168 7.932 8.250 -0.249 0.000 0.491 272 A N 0.730 123.499 122.820 -0.085 0.000 2.483 272 A HA -0.077 nan 4.320 nan 0.000 0.238 272 A C -0.617 176.974 177.584 0.012 0.000 1.070 272 A CA 0.382 52.411 52.037 -0.013 0.000 0.770 272 A CB 0.914 19.925 19.000 0.019 0.000 1.008 272 A HN -0.520 7.373 8.150 -0.139 0.174 0.497 273 E N 0.133 120.354 120.200 0.034 0.000 2.404 273 E HA -0.140 nan 4.350 nan 0.000 0.261 273 E C -0.547 176.103 176.600 0.083 0.000 1.074 273 E CA -0.242 56.184 56.400 0.044 0.000 0.917 273 E CB 0.442 30.166 29.700 0.039 0.000 0.965 273 E HN 0.140 8.521 8.360 0.035 0.000 0.433 274 R N 0.714 121.257 120.500 0.072 0.000 2.694 274 R HA -0.114 nan 4.340 nan 0.000 0.268 274 R C 0.543 176.902 176.300 0.098 0.000 1.061 274 R CA 0.586 56.748 56.100 0.103 0.000 1.133 274 R CB 0.474 30.814 30.300 0.066 0.000 1.020 274 R HN 0.173 8.471 8.270 0.047 0.000 0.475 275 R N 2.762 123.335 120.500 0.122 0.000 2.681 275 R HA 0.333 nan 4.340 nan 0.000 0.277 275 R C -0.317 175.955 176.300 -0.046 0.000 1.563 275 R CA -1.606 54.506 56.100 0.020 0.000 1.673 275 R CB -0.189 30.087 30.300 -0.040 0.000 1.258 275 R HN 0.185 8.568 8.270 0.189 0.000 0.650 276 R N 0.155 120.647 120.500 -0.013 0.000 2.120 276 R HA -0.379 nan 4.340 nan 0.000 0.234 276 R C 0.908 177.173 176.300 -0.058 0.000 1.123 276 R CA 3.979 60.066 56.100 -0.021 0.000 0.975 276 R CB -0.485 29.813 30.300 -0.004 0.000 0.866 276 R HN 0.164 8.438 8.270 0.006 0.000 0.446 277 D N -1.577 118.782 120.400 -0.069 0.000 2.218 277 D HA -0.231 nan 4.640 nan 0.000 0.204 277 D C 1.582 177.802 176.300 -0.133 0.000 0.976 277 D CA 2.520 56.469 54.000 -0.084 0.000 0.853 277 D CB -1.124 39.634 40.800 -0.070 0.000 0.939 277 D HN 0.149 8.475 8.370 -0.054 0.012 0.481 278 I N -0.381 120.057 120.570 -0.220 0.000 2.315 278 I HA -0.340 nan 4.170 nan 0.000 0.248 278 I C 1.728 177.702 176.117 -0.239 0.000 1.117 278 I CA 2.510 63.614 61.300 -0.325 0.000 1.404 278 I CB -0.873 36.697 38.000 -0.716 0.000 1.071 278 I HN -0.457 7.496 8.210 -0.228 0.121 0.419 279 L N -0.981 120.140 121.223 -0.171 0.000 2.083 279 L HA -0.380 nan 4.340 nan 0.000 0.209 279 L C 1.928 178.755 176.870 -0.072 0.000 1.083 279 L CA 3.256 58.043 54.840 -0.088 0.000 0.752 279 L CB -1.023 41.018 42.059 -0.030 0.000 0.899 279 L HN -0.427 7.699 8.230 -0.173 0.000 0.433 280 A N -1.210 121.568 122.820 -0.070 0.000 1.898 280 A HA -0.351 nan 4.320 nan 0.000 0.216 280 A C 1.755 179.295 177.584 -0.072 0.000 1.181 280 A CA 3.070 55.071 52.037 -0.060 0.000 0.620 280 A CB -1.046 17.921 19.000 -0.055 0.000 0.819 280 A HN -0.072 8.033 8.150 -0.076 0.000 0.442 281 A N -1.921 120.844 122.820 -0.091 0.000 1.902 281 A HA -0.333 nan 4.320 nan 0.000 0.217 281 A C 1.814 179.343 177.584 -0.092 0.000 1.181 281 A CA 2.973 54.955 52.037 -0.093 0.000 0.623 281 A CB -0.699 18.236 19.000 -0.109 0.000 0.818 281 A HN 0.163 8.251 8.150 -0.103 0.000 0.443 282 A N -2.453 120.306 122.820 -0.102 0.000 1.898 282 A HA -0.287 nan 4.320 nan 0.000 0.216 282 A C 1.765 179.309 177.584 -0.066 0.000 1.181 282 A CA 2.868 54.849 52.037 -0.094 0.000 0.620 282 A CB -0.672 18.271 19.000 -0.095 0.000 0.819 282 A HN 0.156 8.236 8.150 -0.116 0.000 0.442 283 A N -1.716 121.072 122.820 -0.053 0.000 1.902 283 A HA -0.317 nan 4.320 nan 0.000 0.217 283 A C 1.833 179.398 177.584 -0.031 0.000 1.181 283 A CA 3.053 55.072 52.037 -0.030 0.000 0.623 283 A CB -0.752 18.237 19.000 -0.018 0.000 0.818 283 A HN 0.023 8.137 8.150 -0.059 0.000 0.443 284 K N -1.122 119.246 120.400 -0.052 0.000 2.032 284 K HA -0.320 nan 4.320 nan 0.000 0.209 284 K C 2.696 179.267 176.600 -0.048 0.000 1.048 284 K CA 2.840 59.091 56.287 -0.061 0.000 0.927 284 K CB -0.102 32.356 32.500 -0.070 0.000 0.712 284 K HN -0.436 7.779 8.250 -0.059 0.000 0.441 285 I N -0.725 119.814 120.570 -0.051 0.000 2.142 285 I HA -0.453 nan 4.170 nan 0.000 0.240 285 I C 1.847 177.946 176.117 -0.031 0.000 1.078 285 I CA 3.506 64.778 61.300 -0.048 0.000 1.343 285 I CB 0.480 38.439 38.000 -0.068 0.000 1.046 285 I HN -0.393 7.781 8.210 -0.061 0.000 0.405 286 V N -6.867 113.031 119.914 -0.026 0.000 3.041 286 V HA -0.045 nan 4.120 nan 0.000 0.260 286 V C 0.899 177.001 176.094 0.013 0.000 1.105 286 V CA 1.198 63.492 62.300 -0.011 0.000 1.125 286 V CB -0.660 31.154 31.823 -0.014 0.000 0.730 286 V HN -0.250 7.919 8.190 -0.035 0.000 0.479 287 T N 0.000 114.574 114.554 0.034 0.000 3.816 287 T HA 0.000 nan 4.350 nan 0.000 0.228 287 T CA 0.000 62.160 62.100 0.100 0.000 1.349 287 T CB 0.000 68.987 68.868 0.198 0.000 0.612 287 T HN 0.000 8.209 8.240 0.015 0.040 0.658