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 1e3j_1_A DATA FIRST_RESID 4 DATA SEQUENCE DNLSAVLYKQ NDLRLEQRPI PEPKEDEVLL QMAYVGICGS DVHYYEHGRI DATA SEQUENCE ADFIVKDPMV IGHEASGTVV KVGKNVKHLK KGDRVAVEPG VPCRRCQFCK DATA SEQUENCE EGKYNLCPDL TFCATPPDDG NLARYYVHAA DFCHKLPDNV SLEEGALLEP DATA SEQUENCE LSVGVHACRR AGVQLGTTVL VIGAGPIGLV SVLAAKAYGA FVVCTARSPR DATA SEQUENCE RLEVAKNCGA DVTLVVDPAK EEESSIIERI RSAIGDLPNV TIDCSGNEKC DATA SEQUENCE ITIGINITRT GGTLMLVGMG SQMVTVPLVN ACAREIDIKS VFRYCNDYPI DATA SEQUENCE ALEMVASGRC NVKQLVTHSF KLEQTVDAFE AARKKADNTI KVMISCRQ 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 4 D HA 0.000 nan 4.640 nan 0.000 0.175 4 D C 0.000 176.416 176.300 0.193 0.000 2.045 4 D CA 0.000 54.066 54.000 0.111 0.000 0.868 4 D CB 0.000 40.867 40.800 0.112 0.000 0.688 5 N N 0.933 119.719 118.700 0.143 0.000 2.664 5 N HA 0.212 4.952 4.740 0.000 0.000 0.287 5 N C -1.024 174.546 175.510 0.100 0.000 1.869 5 N CA -0.486 52.674 53.050 0.182 0.000 0.832 5 N CB 0.444 39.044 38.487 0.189 0.000 1.293 5 N HN 0.177 nan 8.380 nan 0.000 0.498 6 L N 0.927 122.190 121.223 0.066 0.000 2.485 6 L HA 0.398 4.738 4.340 0.000 0.000 0.275 6 L C -0.394 176.495 176.870 0.032 0.000 1.207 6 L CA 0.822 55.685 54.840 0.037 0.000 0.855 6 L CB 0.483 42.553 42.059 0.018 0.000 1.114 6 L HN 0.269 nan 8.230 nan 0.000 0.485 7 S N 2.973 118.688 115.700 0.026 0.000 2.546 7 S HA 0.792 5.262 4.470 0.000 0.000 0.274 7 S C -0.768 173.834 174.600 0.003 0.000 1.121 7 S CA -0.373 57.838 58.200 0.018 0.000 0.887 7 S CB 1.700 64.921 63.200 0.036 0.000 1.094 7 S HN 0.918 nan 8.310 nan 0.000 0.474 8 A N 2.149 124.957 122.820 -0.019 0.000 2.391 8 A HA 0.610 4.930 4.320 0.000 0.000 0.316 8 A C -0.368 177.192 177.584 -0.040 0.000 1.381 8 A CA -0.471 51.536 52.037 -0.050 0.000 0.998 8 A CB -0.357 18.591 19.000 -0.087 0.000 1.147 8 A HN 0.628 nan 8.150 nan 0.000 0.545 9 V N 4.059 123.975 119.914 0.004 0.000 2.370 9 V HA 0.263 4.383 4.120 0.000 0.000 0.279 9 V C -0.117 176.017 176.094 0.067 0.000 1.029 9 V CA -0.511 61.803 62.300 0.023 0.000 0.870 9 V CB 1.177 33.043 31.823 0.072 0.000 0.984 9 V HN 0.768 nan 8.190 nan 0.000 0.451 10 L N 5.408 126.631 121.223 0.000 0.000 2.260 10 L HA 0.413 4.753 4.340 0.000 0.000 0.289 10 L C 0.206 177.104 176.870 0.046 0.000 1.057 10 L CA 0.356 55.230 54.840 0.057 0.000 0.811 10 L CB 0.624 42.706 42.059 0.038 0.000 1.184 10 L HN 0.588 nan 8.230 nan 0.000 0.429 11 Y N 4.656 124.965 120.300 0.015 0.000 2.397 11 Y HA 0.156 4.706 4.550 -0.000 0.000 0.292 11 Y C 0.726 176.647 175.900 0.036 0.000 1.115 11 Y CA 0.557 58.669 58.100 0.021 0.000 1.208 11 Y CB 0.169 38.636 38.460 0.012 0.000 1.046 11 Y HN 0.631 nan 8.280 nan 0.000 0.552 12 K N -2.872 117.641 120.400 0.189 0.000 3.073 12 K HA 0.195 4.515 4.320 0.000 0.000 0.300 12 K C -1.129 175.544 176.600 0.121 0.000 1.082 12 K CA -1.008 55.361 56.287 0.135 0.000 0.803 12 K CB 0.430 33.000 32.500 0.117 0.000 1.488 12 K HN -0.268 nan 8.250 nan 0.000 0.372 13 Q N 0.858 120.709 119.800 0.086 0.000 2.320 13 Q HA 0.053 4.393 4.340 0.000 0.000 0.311 13 Q C 0.277 176.253 176.000 -0.039 0.000 1.083 13 Q CA 0.944 56.758 55.803 0.019 0.000 1.001 13 Q CB -0.727 28.000 28.738 -0.017 0.000 1.074 13 Q HN 0.872 nan 8.270 nan 0.000 0.379 14 N N -0.735 117.892 118.700 -0.122 0.000 2.900 14 N HA -0.201 4.539 4.740 0.000 0.000 0.240 14 N C -0.862 174.688 175.510 0.066 0.000 0.953 14 N CA 1.156 54.107 53.050 -0.166 0.000 0.950 14 N CB -0.391 37.964 38.487 -0.221 0.000 1.102 14 N HN 0.882 nan 8.380 nan 0.000 0.593 15 D N 1.379 121.845 120.400 0.110 0.000 2.479 15 D HA 0.328 4.968 4.640 0.000 0.000 0.247 15 D C -1.184 175.198 176.300 0.136 0.000 1.119 15 D CA -0.378 53.680 54.000 0.097 0.000 0.922 15 D CB 0.401 41.247 40.800 0.076 0.000 1.014 15 D HN 0.159 nan 8.370 nan 0.000 0.510 16 L N 3.999 125.273 121.223 0.086 0.000 2.294 16 L HA 0.527 4.867 4.340 0.000 0.000 0.283 16 L C -0.745 176.099 176.870 -0.042 0.000 1.015 16 L CA -0.357 54.471 54.840 -0.019 0.000 0.831 16 L CB 0.820 42.715 42.059 -0.274 0.000 1.217 16 L HN 0.173 nan 8.230 nan 0.000 0.420 17 R N 5.444 125.958 120.500 0.023 0.000 2.514 17 R HA 0.559 4.899 4.340 0.000 0.000 0.301 17 R C -1.101 175.202 176.300 0.005 0.000 0.962 17 R CA -0.851 55.246 56.100 -0.005 0.000 0.882 17 R CB 1.640 31.922 30.300 -0.030 0.000 1.143 17 R HN 0.576 nan 8.270 nan 0.000 0.452 18 L N 4.310 125.520 121.223 -0.022 0.000 2.282 18 L HA 0.243 4.583 4.340 0.000 0.000 0.287 18 L C 0.272 177.147 176.870 0.008 0.000 1.075 18 L CA 0.114 54.946 54.840 -0.014 0.000 0.839 18 L CB 0.120 42.163 42.059 -0.027 0.000 1.219 18 L HN 0.717 nan 8.230 nan 0.000 0.434 19 E N 2.606 122.825 120.200 0.031 0.000 2.429 19 E HA 0.401 4.751 4.350 0.000 0.000 0.276 19 E C -1.340 175.286 176.600 0.044 0.000 0.953 19 E CA -1.153 55.270 56.400 0.039 0.000 0.787 19 E CB 1.344 31.081 29.700 0.063 0.000 1.307 19 E HN 0.195 nan 8.360 nan 0.000 0.458 20 Q N 0.924 120.749 119.800 0.041 0.000 2.421 20 Q HA 0.290 4.630 4.340 0.000 0.000 0.255 20 Q C -0.338 175.691 176.000 0.048 0.000 1.013 20 Q CA 0.166 55.995 55.803 0.044 0.000 0.895 20 Q CB 0.700 29.460 28.738 0.036 0.000 1.271 20 Q HN 0.366 nan 8.270 nan 0.000 0.460 21 R N 1.244 121.774 120.500 0.051 0.000 2.740 21 R HA 0.517 4.857 4.340 0.000 0.000 0.273 21 R C -2.435 173.889 176.300 0.039 0.000 0.998 21 R CA -1.944 54.184 56.100 0.046 0.000 0.900 21 R CB 1.454 31.786 30.300 0.055 0.000 1.223 21 R HN 0.450 nan 8.270 nan 0.000 0.466 22 P HA 0.232 nan 4.420 nan 0.000 0.272 22 P C -0.000 177.303 177.300 0.005 0.000 1.230 22 P CA -0.213 62.891 63.100 0.007 0.000 0.788 22 P CB 0.698 32.397 31.700 -0.002 0.000 0.949 23 I N 2.984 123.532 120.570 -0.036 0.000 2.452 23 I HA 0.104 4.274 4.170 0.000 0.000 0.287 23 I C -1.613 174.471 176.117 -0.055 0.000 1.079 23 I CA -1.752 59.503 61.300 -0.074 0.000 1.387 23 I CB -0.021 37.834 38.000 -0.242 0.000 1.404 23 I HN 0.211 nan 8.210 nan 0.000 0.522 24 P HA 0.143 nan 4.420 nan 0.000 0.270 24 P C -0.617 176.653 177.300 -0.050 0.000 1.223 24 P CA -0.243 62.842 63.100 -0.026 0.000 0.785 24 P CB 0.671 32.360 31.700 -0.017 0.000 0.923 25 E N 1.761 121.931 120.200 -0.050 0.000 2.158 25 E HA 0.340 4.690 4.350 0.000 0.000 0.271 25 E C -2.380 174.188 176.600 -0.054 0.000 0.911 25 E CA -2.188 54.181 56.400 -0.052 0.000 0.767 25 E CB 1.046 30.718 29.700 -0.045 0.000 1.120 25 E HN 0.272 nan 8.360 nan 0.000 0.405 26 P HA 0.106 nan 4.420 nan 0.000 0.271 26 P C -0.162 177.111 177.300 -0.046 0.000 1.226 26 P CA 0.041 63.109 63.100 -0.054 0.000 0.765 26 P CB 0.715 32.388 31.700 -0.044 0.000 0.835 27 K N 1.182 121.552 120.400 -0.051 0.000 2.140 27 K HA 0.027 4.347 4.320 0.000 0.000 0.237 27 K C 1.771 178.351 176.600 -0.033 0.000 1.045 27 K CA -0.261 56.002 56.287 -0.041 0.000 0.896 27 K CB 0.251 32.725 32.500 -0.044 0.000 1.122 27 K HN 0.397 nan 8.250 nan 0.000 0.503 28 E N 0.638 120.823 120.200 -0.026 0.000 2.114 28 E HA -0.238 4.112 4.350 0.000 0.000 0.199 28 E C 0.962 177.553 176.600 -0.014 0.000 1.008 28 E CA 1.998 58.387 56.400 -0.018 0.000 0.810 28 E CB -0.846 28.845 29.700 -0.014 0.000 0.739 28 E HN 0.838 nan 8.360 nan 0.000 0.456 29 D N 0.126 120.515 120.400 -0.019 0.000 2.368 29 D HA 0.108 4.748 4.640 0.000 0.000 0.218 29 D C 0.264 176.553 176.300 -0.019 0.000 1.112 29 D CA -0.197 53.797 54.000 -0.011 0.000 0.834 29 D CB -0.005 40.787 40.800 -0.014 0.000 0.953 29 D HN 0.555 nan 8.370 nan 0.000 0.505 30 E N -0.178 120.000 120.200 -0.036 0.000 2.281 30 E HA 0.558 4.908 4.350 0.000 0.000 0.257 30 E C -0.443 176.132 176.600 -0.042 0.000 0.971 30 E CA -1.276 55.092 56.400 -0.053 0.000 0.839 30 E CB 2.760 32.411 29.700 -0.082 0.000 1.238 30 E HN 0.044 nan 8.360 nan 0.000 0.412 31 V N -1.112 118.777 119.914 -0.042 0.000 3.007 31 V HA 0.553 4.673 4.120 0.000 0.000 0.311 31 V C -1.172 174.908 176.094 -0.024 0.000 1.120 31 V CA -1.195 61.087 62.300 -0.030 0.000 0.980 31 V CB 1.595 33.400 31.823 -0.029 0.000 1.033 31 V HN 0.477 nan 8.190 nan 0.000 0.429 32 L N 3.508 124.730 121.223 -0.002 0.000 2.275 32 L HA 0.698 5.038 4.340 0.000 0.000 0.288 32 L C -0.719 176.202 176.870 0.084 0.000 1.046 32 L CA -0.094 54.766 54.840 0.032 0.000 0.805 32 L CB 0.723 42.803 42.059 0.035 0.000 1.193 32 L HN 0.736 nan 8.230 nan 0.000 0.426 33 L N 4.587 125.884 121.223 0.124 0.000 2.329 33 L HA 0.510 4.850 4.340 0.000 0.000 0.279 33 L C -0.310 176.630 176.870 0.117 0.000 1.014 33 L CA -0.615 54.300 54.840 0.124 0.000 0.814 33 L CB 1.804 43.943 42.059 0.133 0.000 1.257 33 L HN 0.621 nan 8.230 nan 0.000 0.424 34 Q N 3.471 123.273 119.800 0.003 0.000 2.390 34 Q HA 0.320 4.660 4.340 0.000 0.000 0.249 34 Q C -0.575 175.302 176.000 -0.205 0.000 0.996 34 Q CA -0.822 54.814 55.803 -0.278 0.000 0.899 34 Q CB 0.854 29.480 28.738 -0.186 0.000 1.216 34 Q HN 0.445 nan 8.270 nan 0.000 0.465 35 M N 2.147 121.610 119.600 -0.228 0.000 2.252 35 M HA 0.066 4.546 4.480 0.000 0.000 0.321 35 M C 0.380 176.567 176.300 -0.189 0.000 1.070 35 M CA 0.546 55.756 55.300 -0.150 0.000 1.143 35 M CB 0.445 32.961 32.600 -0.140 0.000 1.498 35 M HN 0.856 nan 8.290 nan 0.000 0.445 36 A N 2.369 125.094 122.820 -0.159 0.000 2.016 36 A HA 0.340 4.660 4.320 0.000 0.000 0.202 36 A C -0.277 176.953 177.584 -0.590 0.000 1.632 36 A CA 0.372 52.233 52.037 -0.292 0.000 0.891 36 A CB 0.499 19.458 19.000 -0.068 0.000 1.103 36 A HN 0.678 nan 8.150 nan 0.000 0.547 37 Y N -1.534 118.744 120.300 -0.038 0.000 2.524 37 Y HA 0.618 5.168 4.550 -0.000 0.000 0.347 37 Y C -0.796 175.076 175.900 -0.047 0.000 1.005 37 Y CA -0.954 57.127 58.100 -0.032 0.000 1.025 37 Y CB 2.498 40.945 38.460 -0.022 0.000 1.275 37 Y HN -0.019 nan 8.280 nan 0.000 0.460 38 V N 2.013 121.982 119.914 0.093 0.000 2.567 38 V HA 0.631 4.751 4.120 0.000 0.000 0.298 38 V C 0.017 176.114 176.094 0.005 0.000 1.047 38 V CA -0.852 61.451 62.300 0.005 0.000 0.880 38 V CB 1.650 33.444 31.823 -0.048 0.000 1.009 38 V HN 0.957 nan 8.190 nan 0.000 0.429 39 G N 4.301 113.082 108.800 -0.033 0.000 2.477 39 G HA2 0.812 4.772 3.960 0.000 0.000 0.304 39 G HA3 0.812 4.772 3.960 0.000 0.000 0.304 39 G C -0.558 174.256 174.900 -0.144 0.000 1.175 39 G CA -0.562 44.507 45.100 -0.052 0.000 0.907 39 G HN 0.914 nan 8.290 nan 0.000 0.509 40 I N -1.840 118.632 120.570 -0.163 0.000 2.785 40 I HA 0.780 4.950 4.170 0.000 0.000 0.302 40 I C -0.010 176.002 176.117 -0.175 0.000 1.069 40 I CA -1.155 59.989 61.300 -0.261 0.000 1.045 40 I CB 1.851 39.554 38.000 -0.495 0.000 1.236 40 I HN 0.708 nan 8.210 nan 0.000 0.429 41 C N 1.488 120.724 119.300 -0.107 0.000 3.235 41 C HA 0.776 5.237 4.460 0.000 0.000 0.351 41 C C 1.759 176.764 174.990 0.024 0.000 1.520 41 C CA 0.286 59.300 59.018 -0.007 0.000 1.474 41 C CB 0.957 28.752 27.740 0.092 0.000 2.019 41 C HN 1.078 nan 8.230 nan 0.000 0.446 42 G N 0.578 109.408 108.800 0.050 0.000 2.442 42 G HA2 -0.197 3.763 3.960 0.000 0.000 0.219 42 G HA3 -0.197 3.763 3.960 0.000 0.000 0.219 42 G C 1.695 176.673 174.900 0.131 0.000 1.141 42 G CA 1.580 46.726 45.100 0.077 0.000 0.763 42 G HN 1.120 nan 8.290 nan 0.000 0.554 43 S N 0.296 116.073 115.700 0.129 0.000 2.368 43 S HA -0.140 4.330 4.470 0.000 0.000 0.225 43 S C 2.032 176.829 174.600 0.329 0.000 1.030 43 S CA 1.873 60.155 58.200 0.137 0.000 0.999 43 S CB -0.378 62.894 63.200 0.121 0.000 0.844 43 S HN 0.423 nan 8.310 nan 0.000 0.459 44 D N 0.647 121.280 120.400 0.388 0.000 2.097 44 D HA -0.063 4.577 4.640 0.000 0.000 0.197 44 D C 2.181 178.800 176.300 0.530 0.000 0.984 44 D CA 1.306 55.602 54.000 0.493 0.000 0.826 44 D CB -0.545 40.414 40.800 0.266 0.000 0.973 44 D HN 0.319 nan 8.370 nan 0.000 0.460 45 V N 1.476 121.577 119.914 0.313 0.000 2.332 45 V HA -0.252 3.868 4.120 0.000 0.000 0.248 45 V C 2.454 178.787 176.094 0.398 0.000 1.055 45 V CA 1.634 64.167 62.300 0.389 0.000 1.038 45 V CB -0.669 31.268 31.823 0.190 0.000 0.651 45 V HN 0.347 nan 8.190 nan 0.000 0.450 46 H N -1.217 117.975 119.070 0.204 0.000 2.387 46 H HA -0.174 4.382 4.556 -0.000 0.000 0.299 46 H C 2.332 177.752 175.328 0.153 0.000 1.090 46 H CA 2.091 58.227 56.048 0.147 0.000 1.332 46 H CB -0.135 29.631 29.762 0.008 0.000 1.386 46 H HN 0.481 nan 8.280 nan 0.000 0.516 47 Y N -0.300 120.259 120.300 0.432 0.000 2.224 47 Y HA -0.250 4.300 4.550 -0.000 0.000 0.289 47 Y C 2.635 178.707 175.900 0.286 0.000 1.146 47 Y CA 1.590 59.898 58.100 0.345 0.000 1.182 47 Y CB -0.889 37.750 38.460 0.299 0.000 0.983 47 Y HN 0.258 nan 8.280 nan 0.000 0.524 48 Y N 1.158 121.648 120.300 0.316 0.000 2.145 48 Y HA -0.227 4.323 4.550 0.000 0.000 0.286 48 Y C 2.024 177.937 175.900 0.022 0.000 1.145 48 Y CA 1.910 60.105 58.100 0.157 0.000 1.148 48 Y CB -0.523 38.076 38.460 0.233 0.000 0.981 48 Y HN 0.218 nan 8.280 nan 0.000 0.507 49 E N -1.270 118.773 120.200 -0.261 0.000 2.028 49 E HA -0.171 4.179 4.350 0.000 0.000 0.190 49 E C 1.730 177.970 176.600 -0.601 0.000 0.984 49 E CA 1.341 57.371 56.400 -0.618 0.000 0.800 49 E CB -0.281 28.964 29.700 -0.759 0.000 0.758 49 E HN 0.641 nan 8.360 nan 0.000 0.448 50 H N -1.086 117.889 119.070 -0.158 0.000 2.586 50 H HA 0.192 4.748 4.556 -0.000 0.000 0.273 50 H C 1.198 176.551 175.328 0.042 0.000 0.997 50 H CA 0.711 56.702 56.048 -0.096 0.000 1.177 50 H CB 1.138 30.782 29.762 -0.198 0.000 1.471 50 H HN 0.341 nan 8.280 nan 0.000 0.538 51 G N 2.231 111.147 108.800 0.194 0.000 2.168 51 G HA2 -0.326 3.634 3.960 0.000 0.000 0.257 51 G HA3 -0.326 3.634 3.960 0.000 0.000 0.257 51 G C 0.204 175.314 174.900 0.351 0.000 0.997 51 G CA 0.610 45.863 45.100 0.255 0.000 0.708 51 G HN 0.640 nan 8.290 nan 0.000 0.520 52 R N -3.806 116.941 120.500 0.411 0.000 2.725 52 R HA 0.603 4.943 4.340 0.000 0.000 0.254 52 R C 0.019 176.408 176.300 0.150 0.000 1.076 52 R CA -0.413 55.922 56.100 0.392 0.000 0.940 52 R CB 0.270 30.732 30.300 0.270 0.000 1.260 52 R HN 1.009 nan 8.270 nan 0.000 0.466 53 I N -0.452 119.983 120.570 -0.224 0.000 3.974 53 I HA 0.719 4.889 4.170 0.000 0.000 0.334 53 I C 0.650 176.585 176.117 -0.304 0.000 1.437 53 I CA 0.639 61.566 61.300 -0.622 0.000 1.113 53 I CB -0.259 36.945 38.000 -1.327 0.000 1.063 53 I HN 1.107 nan 8.210 nan 0.000 0.400 54 A N -0.772 122.047 122.820 -0.002 0.000 4.083 54 A HA 0.467 4.787 4.320 0.000 0.000 0.082 54 A C 1.071 178.748 177.584 0.156 0.000 1.330 54 A CA 0.955 53.038 52.037 0.077 0.000 1.888 54 A CB -1.197 17.895 19.000 0.153 0.000 2.110 54 A HN 1.080 nan 8.150 nan 0.000 0.940 55 D N -0.756 119.773 120.400 0.215 0.000 2.349 55 D HA 0.496 5.136 4.640 0.000 0.000 0.214 55 D C -0.006 176.333 176.300 0.063 0.000 1.063 55 D CA 0.250 54.300 54.000 0.083 0.000 0.847 55 D CB -0.213 40.585 40.800 -0.005 0.000 0.933 55 D HN 0.335 nan 8.370 nan 0.000 0.513 56 F N 1.138 121.138 119.950 0.083 0.000 2.423 56 F HA 0.326 4.853 4.527 0.000 0.000 0.356 56 F C 0.620 176.557 175.800 0.228 0.000 1.170 56 F CA -1.289 56.800 58.000 0.148 0.000 1.163 56 F CB 0.291 39.414 39.000 0.205 0.000 1.318 56 F HN 0.246 nan 8.300 nan 0.000 0.569 57 I N 0.260 120.981 120.570 0.252 0.000 2.412 57 I HA 0.535 4.705 4.170 0.000 0.000 0.296 57 I C -0.534 175.693 176.117 0.183 0.000 0.987 57 I CA -1.179 60.262 61.300 0.236 0.000 1.180 57 I CB 1.646 39.731 38.000 0.142 0.000 1.340 57 I HN -0.062 nan 8.210 nan 0.000 0.455 58 V N 5.990 126.022 119.914 0.197 0.000 2.364 58 V HA 0.145 4.265 4.120 0.000 0.000 0.252 58 V C 1.503 177.643 176.094 0.077 0.000 1.075 58 V CA 0.697 63.062 62.300 0.108 0.000 1.033 58 V CB -0.153 31.737 31.823 0.111 0.000 1.116 58 V HN 1.034 nan 8.190 nan 0.000 0.488 59 K N 2.866 123.295 120.400 0.049 0.000 2.186 59 K HA 0.063 4.383 4.320 0.000 0.000 0.202 59 K C 0.590 177.198 176.600 0.013 0.000 1.052 59 K CA 1.040 57.348 56.287 0.034 0.000 0.965 59 K CB 0.040 32.554 32.500 0.023 0.000 0.746 59 K HN 0.655 nan 8.250 nan 0.000 0.457 60 D N -1.174 119.219 120.400 -0.012 0.000 2.523 60 D HA 0.367 5.007 4.640 0.000 0.000 0.236 60 D C -2.822 173.407 176.300 -0.119 0.000 1.094 60 D CA -1.949 52.018 54.000 -0.054 0.000 0.942 60 D CB 1.807 42.577 40.800 -0.050 0.000 1.447 60 D HN -0.026 nan 8.370 nan 0.000 0.479 61 P HA 0.004 nan 4.420 nan 0.000 0.263 61 P C -0.648 176.509 177.300 -0.237 0.000 1.175 61 P CA 0.148 62.988 63.100 -0.433 0.000 0.761 61 P CB 0.498 31.663 31.700 -0.891 0.000 0.794 62 M N 3.426 122.920 119.600 -0.176 0.000 2.267 62 M HA 0.238 4.718 4.480 0.000 0.000 0.289 62 M C -1.306 174.951 176.300 -0.072 0.000 1.043 62 M CA -1.030 54.211 55.300 -0.099 0.000 0.928 62 M CB 2.182 34.734 32.600 -0.080 0.000 1.613 62 M HN -0.076 nan 8.290 nan 0.000 0.450 63 V N 5.543 125.432 119.914 -0.043 0.000 2.673 63 V HA 0.090 4.210 4.120 0.000 0.000 0.303 63 V C 0.673 176.756 176.094 -0.019 0.000 1.046 63 V CA 0.143 62.429 62.300 -0.024 0.000 1.126 63 V CB 0.651 32.475 31.823 0.001 0.000 0.934 63 V HN 0.684 nan 8.190 nan 0.000 0.487 64 I N 2.763 123.327 120.570 -0.010 0.000 2.934 64 I HA 0.727 4.897 4.170 0.000 0.000 0.315 64 I C 0.616 176.758 176.117 0.040 0.000 0.997 64 I CA 0.615 61.941 61.300 0.043 0.000 1.184 64 I CB 1.452 39.483 38.000 0.052 0.000 1.400 64 I HN 0.887 nan 8.210 nan 0.000 0.549 65 G N 4.199 113.056 108.800 0.095 0.000 3.225 65 G HA2 -0.098 3.862 3.960 0.000 0.000 0.686 65 G HA3 -0.098 3.862 3.960 0.000 0.000 0.686 65 G C -0.334 174.534 174.900 -0.054 0.000 1.105 65 G CA -0.017 45.068 45.100 -0.025 0.000 0.831 65 G HN 1.073 nan 8.290 nan 0.000 0.578 66 H N -0.111 118.947 119.070 -0.019 0.000 3.726 66 H HA 0.256 4.812 4.556 0.000 0.000 0.262 66 H C -0.124 175.195 175.328 -0.016 0.000 1.181 66 H CA 0.302 56.310 56.048 -0.066 0.000 1.143 66 H CB 0.844 30.634 29.762 0.048 0.000 1.627 66 H HN 0.525 nan 8.280 nan 0.000 0.750 67 E N 1.833 121.904 120.200 -0.215 0.000 2.376 67 E HA 0.655 5.005 4.350 0.000 0.000 0.236 67 E C -0.802 175.773 176.600 -0.042 0.000 0.962 67 E CA -0.489 55.882 56.400 -0.047 0.000 0.768 67 E CB 1.704 31.359 29.700 -0.075 0.000 1.236 67 E HN 0.469 nan 8.360 nan 0.000 0.431 68 A N 1.798 124.606 122.820 -0.020 0.000 2.530 68 A HA 0.872 5.192 4.320 0.000 0.000 0.288 68 A C -0.600 177.006 177.584 0.036 0.000 1.172 68 A CA -0.629 51.398 52.037 -0.018 0.000 0.733 68 A CB 1.772 20.704 19.000 -0.113 0.000 1.320 68 A HN 0.447 nan 8.150 nan 0.000 0.419 69 S N -1.675 114.055 115.700 0.050 0.000 2.656 69 S HA 0.966 5.436 4.470 0.000 0.000 0.273 69 S C -0.226 174.407 174.600 0.056 0.000 1.168 69 S CA -0.101 58.147 58.200 0.080 0.000 0.817 69 S CB 1.209 64.482 63.200 0.120 0.000 1.146 69 S HN 2.620 nan 8.310 nan 0.000 0.475 70 G N -0.347 108.489 108.800 0.060 0.000 2.320 70 G HA2 0.510 4.470 3.960 0.000 0.000 0.296 70 G HA3 0.510 4.470 3.960 0.000 0.000 0.296 70 G C -1.619 173.302 174.900 0.034 0.000 1.306 70 G CA -0.460 44.656 45.100 0.027 0.000 0.836 70 G HN 0.896 nan 8.290 nan 0.000 0.517 71 T N 0.387 114.950 114.554 0.015 0.000 2.823 71 T HA 0.538 4.888 4.350 0.000 0.000 0.279 71 T C 0.223 174.941 174.700 0.030 0.000 0.998 71 T CA -0.368 61.745 62.100 0.022 0.000 0.994 71 T CB 1.824 70.700 68.868 0.013 0.000 0.960 71 T HN 0.577 nan 8.240 nan 0.000 0.448 72 V N 4.275 124.203 119.914 0.023 0.000 2.485 72 V HA 0.041 4.161 4.120 0.000 0.000 0.287 72 V C 1.062 177.175 176.094 0.031 0.000 1.022 72 V CA 0.379 62.692 62.300 0.020 0.000 1.067 72 V CB 0.860 32.676 31.823 -0.011 0.000 0.967 72 V HN 0.851 nan 8.190 nan 0.000 0.479 73 V N 4.212 124.158 119.914 0.052 0.000 2.908 73 V HA 0.226 4.346 4.120 0.000 0.000 0.240 73 V C 0.633 176.746 176.094 0.032 0.000 1.117 73 V CA 0.856 63.194 62.300 0.063 0.000 1.133 73 V CB 0.295 32.198 31.823 0.133 0.000 0.857 73 V HN 0.836 nan 8.190 nan 0.000 0.478 74 K N 0.503 120.916 120.400 0.021 0.000 2.527 74 K HA 0.578 4.898 4.320 0.000 0.000 0.260 74 K C -1.784 174.809 176.600 -0.012 0.000 0.937 74 K CA -0.423 55.864 56.287 -0.001 0.000 0.826 74 K CB 2.759 35.254 32.500 -0.008 0.000 1.359 74 K HN 0.016 nan 8.250 nan 0.000 0.434 75 V N 0.032 119.934 119.914 -0.020 0.000 2.735 75 V HA 0.788 4.908 4.120 0.000 0.000 0.310 75 V C 0.130 176.210 176.094 -0.024 0.000 1.061 75 V CA -0.410 61.874 62.300 -0.027 0.000 0.913 75 V CB 1.448 33.249 31.823 -0.038 0.000 1.005 75 V HN 0.829 nan 8.190 nan 0.000 0.428 76 G N 2.547 111.333 108.800 -0.024 0.000 2.664 76 G HA2 0.438 4.398 3.960 0.000 0.000 0.242 76 G HA3 0.438 4.398 3.960 0.000 0.000 0.242 76 G C 0.880 175.772 174.900 -0.013 0.000 1.225 76 G CA 0.146 45.233 45.100 -0.021 0.000 0.849 76 G HN 1.652 nan 8.290 nan 0.000 0.581 77 K N 0.688 121.081 120.400 -0.012 0.000 2.032 77 K HA -0.214 4.106 4.320 0.000 0.000 0.218 77 K C 1.958 178.557 176.600 -0.001 0.000 1.054 77 K CA 2.151 58.434 56.287 -0.007 0.000 0.941 77 K CB -0.949 31.546 32.500 -0.008 0.000 0.720 77 K HN 0.589 nan 8.250 nan 0.000 0.449 78 N N 0.320 119.021 118.700 0.001 0.000 2.521 78 N HA 0.033 4.773 4.740 0.000 0.000 0.188 78 N C -0.214 175.310 175.510 0.025 0.000 1.146 78 N CA 0.252 53.308 53.050 0.009 0.000 0.893 78 N CB 0.089 38.579 38.487 0.005 0.000 0.975 78 N HN 0.275 nan 8.380 nan 0.000 0.451 79 V N 1.743 121.672 119.914 0.024 0.000 2.439 79 V HA 0.191 4.311 4.120 0.000 0.000 0.271 79 V C 1.334 177.457 176.094 0.047 0.000 1.040 79 V CA 0.507 62.836 62.300 0.049 0.000 1.002 79 V CB 0.761 32.587 31.823 0.006 0.000 1.000 79 V HN 0.320 nan 8.190 nan 0.000 0.477 80 K N 3.489 123.953 120.400 0.107 0.000 2.399 80 K HA 0.061 4.381 4.320 0.000 0.000 0.196 80 K C 1.670 178.329 176.600 0.098 0.000 1.117 80 K CA 0.641 56.974 56.287 0.077 0.000 0.965 80 K CB -0.244 32.293 32.500 0.063 0.000 0.983 80 K HN 0.930 nan 8.250 nan 0.000 0.531 81 H N -0.038 119.020 119.070 -0.020 0.000 2.529 81 H HA 0.274 4.830 4.556 -0.000 0.000 0.277 81 H C 0.354 175.672 175.328 -0.017 0.000 0.999 81 H CA 0.170 56.206 56.048 -0.020 0.000 1.256 81 H CB -0.198 29.545 29.762 -0.031 0.000 1.402 81 H HN 0.297 nan 8.280 nan 0.000 0.566 82 L N 1.828 122.786 121.223 -0.442 0.000 2.342 82 L HA 0.423 4.763 4.340 0.000 0.000 0.271 82 L C -0.285 176.491 176.870 -0.156 0.000 1.008 82 L CA -1.021 53.620 54.840 -0.332 0.000 0.818 82 L CB 2.208 44.002 42.059 -0.443 0.000 1.296 82 L HN 0.170 nan 8.230 nan 0.000 0.427 83 K N 0.869 121.213 120.400 -0.094 0.000 2.480 83 K HA 0.469 4.789 4.320 0.000 0.000 0.258 83 K C -1.052 175.527 176.600 -0.035 0.000 0.990 83 K CA -1.172 55.084 56.287 -0.052 0.000 0.857 83 K CB 2.004 34.485 32.500 -0.031 0.000 1.384 83 K HN 0.264 nan 8.250 nan 0.000 0.446 84 K N 0.186 120.574 120.400 -0.020 0.000 2.550 84 K HA -0.051 4.269 4.320 0.000 0.000 0.280 84 K C 0.638 177.236 176.600 -0.002 0.000 0.987 84 K CA 1.965 58.248 56.287 -0.006 0.000 1.048 84 K CB -0.326 32.173 32.500 -0.000 0.000 0.879 84 K HN 0.896 nan 8.250 nan 0.000 0.491 85 G N 3.024 111.827 108.800 0.005 0.000 2.217 85 G HA2 -0.213 3.747 3.960 0.000 0.000 0.246 85 G HA3 -0.213 3.747 3.960 0.000 0.000 0.246 85 G C -0.334 174.569 174.900 0.006 0.000 0.990 85 G CA 0.211 45.316 45.100 0.008 0.000 0.627 85 G HN 0.737 nan 8.290 nan 0.000 0.522 86 D N 1.085 121.484 120.400 -0.003 0.000 2.414 86 D HA 0.430 5.070 4.640 0.000 0.000 0.242 86 D C 0.994 177.300 176.300 0.010 0.000 1.129 86 D CA 0.187 54.185 54.000 -0.003 0.000 0.885 86 D CB 0.505 41.290 40.800 -0.025 0.000 1.198 86 D HN 0.433 nan 8.370 nan 0.000 0.437 87 R N 0.802 121.315 120.500 0.022 0.000 2.265 87 R HA 0.510 4.850 4.340 0.000 0.000 0.319 87 R C -0.196 176.133 176.300 0.048 0.000 1.006 87 R CA -0.776 55.347 56.100 0.037 0.000 0.880 87 R CB 1.235 31.560 30.300 0.041 0.000 1.077 87 R HN 0.253 nan 8.270 nan 0.000 0.454 88 V N -0.968 118.982 119.914 0.061 0.000 3.040 88 V HA 0.926 5.046 4.120 0.000 0.000 0.312 88 V C -0.593 175.569 176.094 0.113 0.000 1.115 88 V CA -1.202 61.149 62.300 0.085 0.000 0.998 88 V CB 2.053 33.916 31.823 0.065 0.000 1.042 88 V HN 0.805 nan 8.190 nan 0.000 0.433 89 A N 2.340 125.259 122.820 0.165 0.000 2.312 89 A HA 0.832 5.152 4.320 0.000 0.000 0.326 89 A C -0.453 177.247 177.584 0.193 0.000 1.172 89 A CA -0.687 51.472 52.037 0.203 0.000 0.821 89 A CB 1.450 20.624 19.000 0.291 0.000 1.166 89 A HN 1.388 nan 8.150 nan 0.000 0.493 90 V N 2.669 122.654 119.914 0.118 0.000 2.350 90 V HA 0.229 4.349 4.120 0.000 0.000 0.276 90 V C 0.376 176.427 176.094 -0.072 0.000 1.028 90 V CA -0.370 61.938 62.300 0.013 0.000 0.860 90 V CB 1.084 32.832 31.823 -0.126 0.000 0.990 90 V HN 0.972 nan 8.190 nan 0.000 0.453 91 E N 8.522 128.648 120.200 -0.124 0.000 2.105 91 E HA 0.243 4.593 4.350 0.000 0.000 0.285 91 E C -1.546 175.127 176.600 0.122 0.000 1.055 91 E CA -1.799 54.410 56.400 -0.318 0.000 0.843 91 E CB 1.459 30.961 29.700 -0.330 0.000 1.067 91 E HN 0.431 nan 8.360 nan 0.000 0.398 92 P HA -0.040 nan 4.420 nan 0.000 0.226 92 P C 0.359 177.445 177.300 -0.357 0.000 1.153 92 P CA 0.428 63.360 63.100 -0.281 0.000 0.777 92 P CB 0.252 31.578 31.700 -0.623 0.000 0.794 93 G N 0.425 109.193 108.800 -0.052 0.000 2.347 93 G HA2 0.438 4.398 3.960 0.000 0.000 0.314 93 G HA3 0.438 4.398 3.960 0.000 0.000 0.314 93 G C -0.849 173.917 174.900 -0.223 0.000 1.126 93 G CA -0.189 44.953 45.100 0.071 0.000 0.929 93 G HN -0.073 nan 8.290 nan 0.000 0.441 94 V N 6.155 125.846 119.914 -0.371 0.000 2.334 94 V HA 0.390 4.510 4.120 0.000 0.000 0.281 94 V C -1.666 174.213 176.094 -0.358 0.000 1.016 94 V CA -1.450 60.373 62.300 -0.796 0.000 0.832 94 V CB 1.813 33.206 31.823 -0.716 0.000 0.999 94 V HN 0.685 nan 8.190 nan 0.000 0.439 95 P HA 0.139 nan 4.420 nan 0.000 0.277 95 P C 1.070 178.357 177.300 -0.022 0.000 1.271 95 P CA -0.364 62.723 63.100 -0.022 0.000 0.795 95 P CB 1.240 33.015 31.700 0.125 0.000 1.101 96 C N -0.854 118.476 119.300 0.051 0.000 2.468 96 C HA 0.205 4.665 4.460 0.000 0.000 0.277 96 C C 1.597 176.615 174.990 0.047 0.000 1.400 96 C CA 0.048 59.090 59.018 0.041 0.000 1.770 96 C CB -1.616 26.163 27.740 0.065 0.000 1.905 96 C HN 0.699 nan 8.230 nan 0.000 0.519 97 R N -0.625 119.923 120.500 0.079 0.000 3.989 97 R HA -0.197 4.143 4.340 0.000 0.000 0.377 97 R C 0.789 177.135 176.300 0.077 0.000 1.158 97 R CA 1.470 57.620 56.100 0.083 0.000 1.035 97 R CB -1.899 28.433 30.300 0.053 0.000 1.557 97 R HN 0.729 nan 8.270 nan 0.000 0.551 98 R N -0.680 119.868 120.500 0.080 0.000 2.539 98 R HA 0.147 4.487 4.340 0.000 0.000 0.342 98 R C 0.694 177.036 176.300 0.069 0.000 0.941 98 R CA 0.473 56.611 56.100 0.063 0.000 1.146 98 R CB 0.832 31.159 30.300 0.045 0.000 1.541 98 R HN 0.355 nan 8.270 nan 0.000 0.525 99 C N -1.057 118.304 119.300 0.102 0.000 2.365 99 C HA 0.548 5.008 4.460 0.000 0.000 0.374 99 C C 2.038 177.066 174.990 0.064 0.000 1.318 99 C CA 0.049 59.126 59.018 0.099 0.000 2.239 99 C CB 0.792 28.636 27.740 0.174 0.000 2.144 99 C HN 0.487 nan 8.230 nan 0.000 0.581 100 Q N -0.490 119.293 119.800 -0.030 0.000 2.167 100 Q HA 0.008 4.348 4.340 0.000 0.000 0.202 100 Q C 1.467 177.389 176.000 -0.129 0.000 0.970 100 Q CA 1.977 57.701 55.803 -0.133 0.000 0.855 100 Q CB -0.974 27.596 28.738 -0.280 0.000 0.911 100 Q HN 0.859 nan 8.270 nan 0.000 0.438 101 F N 0.004 119.997 119.950 0.071 0.000 2.146 101 F HA -0.119 4.408 4.527 -0.000 0.000 0.298 101 F C 2.628 178.502 175.800 0.124 0.000 1.096 101 F CA 1.166 59.218 58.000 0.087 0.000 1.275 101 F CB -0.615 38.439 39.000 0.090 0.000 1.008 101 F HN 0.360 nan 8.300 nan 0.000 0.480 102 C N -0.071 119.418 119.300 0.315 0.000 2.457 102 C HA -0.108 4.352 4.460 0.000 0.000 0.278 102 C C 2.570 177.681 174.990 0.201 0.000 1.309 102 C CA 0.560 59.748 59.018 0.284 0.000 1.735 102 C CB -0.954 26.928 27.740 0.236 0.000 1.992 102 C HN 0.391 nan 8.230 nan 0.000 0.493 103 K N 0.770 121.249 120.400 0.132 0.000 2.211 103 K HA -0.103 4.217 4.320 0.000 0.000 0.203 103 K C 1.562 178.211 176.600 0.083 0.000 1.050 103 K CA 1.044 57.384 56.287 0.088 0.000 0.945 103 K CB -0.131 32.397 32.500 0.047 0.000 0.732 103 K HN 0.576 nan 8.250 nan 0.000 0.451 104 E N -0.495 119.755 120.200 0.084 0.000 2.476 104 E HA 0.029 4.379 4.350 0.000 0.000 0.191 104 E C 0.416 177.082 176.600 0.110 0.000 1.064 104 E CA 0.153 56.597 56.400 0.074 0.000 0.866 104 E CB 0.501 30.223 29.700 0.036 0.000 0.952 104 E HN 0.453 nan 8.360 nan 0.000 0.492 105 G N 1.368 110.260 108.800 0.153 0.000 2.136 105 G HA2 -0.274 3.686 3.960 0.000 0.000 0.242 105 G HA3 -0.274 3.686 3.960 0.000 0.000 0.242 105 G C 0.351 175.331 174.900 0.133 0.000 0.989 105 G CA 0.323 45.520 45.100 0.162 0.000 0.682 105 G HN 0.095 nan 8.290 nan 0.000 0.522 106 K N -0.051 120.455 120.400 0.178 0.000 3.082 106 K HA 0.401 4.721 4.320 0.000 0.000 0.203 106 K C 1.092 177.791 176.600 0.165 0.000 1.177 106 K CA 0.019 56.389 56.287 0.138 0.000 1.041 106 K CB -0.575 32.078 32.500 0.255 0.000 1.312 106 K HN 0.708 nan 8.250 nan 0.000 0.526 107 Y N 0.213 120.638 120.300 0.209 0.000 2.421 107 Y HA -0.139 4.411 4.550 -0.000 0.000 0.292 107 Y C 1.587 177.592 175.900 0.174 0.000 1.136 107 Y CA 1.209 59.435 58.100 0.210 0.000 1.255 107 Y CB -0.741 37.867 38.460 0.246 0.000 0.991 107 Y HN 0.362 nan 8.280 nan 0.000 0.552 108 N N 1.527 120.204 118.700 -0.038 0.000 2.519 108 N HA -0.147 4.593 4.740 0.000 0.000 0.186 108 N C 0.972 176.570 175.510 0.147 0.000 1.062 108 N CA 1.346 54.441 53.050 0.075 0.000 0.910 108 N CB -0.681 37.729 38.487 -0.129 0.000 0.958 108 N HN 0.580 nan 8.380 nan 0.000 0.445 109 L N 0.136 121.372 121.223 0.022 0.000 2.640 109 L HA 0.228 4.568 4.340 0.000 0.000 0.230 109 L C 0.625 177.289 176.870 -0.344 0.000 1.123 109 L CA -0.607 54.094 54.840 -0.233 0.000 0.900 109 L CB 0.032 41.815 42.059 -0.461 0.000 1.146 109 L HN 0.099 nan 8.230 nan 0.000 0.484 110 C N 3.270 122.564 119.300 -0.010 0.000 2.538 110 C HA 0.032 4.492 4.460 0.000 0.000 0.408 110 C C 0.026 175.031 174.990 0.024 0.000 1.421 110 C CA -0.932 58.139 59.018 0.089 0.000 1.642 110 C CB 0.439 28.297 27.740 0.196 0.000 2.553 110 C HN 0.258 nan 8.230 nan 0.000 0.604 111 P HA 0.013 nan 4.420 nan 0.000 0.225 111 P C 0.315 177.660 177.300 0.075 0.000 1.156 111 P CA 1.400 64.523 63.100 0.039 0.000 0.787 111 P CB 0.059 31.802 31.700 0.072 0.000 0.802 112 D N -0.030 120.425 120.400 0.091 0.000 2.615 112 D HA 0.135 4.775 4.640 0.000 0.000 0.236 112 D C 0.490 176.845 176.300 0.091 0.000 1.233 112 D CA -0.485 53.565 54.000 0.082 0.000 0.829 112 D CB -0.174 40.666 40.800 0.066 0.000 1.024 112 D HN 0.133 nan 8.370 nan 0.000 0.490 113 L N 1.970 123.265 121.223 0.121 0.000 2.490 113 L HA 0.113 4.453 4.340 0.000 0.000 0.274 113 L C 0.412 177.371 176.870 0.150 0.000 1.201 113 L CA 0.394 55.317 54.840 0.139 0.000 0.869 113 L CB 0.641 42.821 42.059 0.202 0.000 1.123 113 L HN -0.008 nan 8.230 nan 0.000 0.484 114 T N 2.474 117.090 114.554 0.104 0.000 2.770 114 T HA 0.410 4.760 4.350 0.000 0.000 0.297 114 T C -0.561 174.232 174.700 0.156 0.000 0.997 114 T CA -0.401 61.769 62.100 0.117 0.000 0.949 114 T CB 0.133 69.029 68.868 0.046 0.000 0.941 114 T HN 0.382 nan 8.240 nan 0.000 0.457 115 F N 3.559 123.551 119.950 0.069 0.000 2.411 115 F HA 0.470 4.997 4.527 -0.000 0.000 0.352 115 F C 0.406 176.241 175.800 0.057 0.000 1.123 115 F CA -1.410 56.623 58.000 0.054 0.000 1.044 115 F CB 0.567 39.568 39.000 0.002 0.000 1.135 115 F HN 0.726 nan 8.300 nan 0.000 0.461 116 C N 5.940 125.073 119.300 -0.279 0.000 2.409 116 C HA 0.336 4.796 4.460 0.000 0.000 0.398 116 C C 1.125 176.168 174.990 0.088 0.000 1.507 116 C CA 0.843 59.805 59.018 -0.095 0.000 1.460 116 C CB -1.547 26.064 27.740 -0.214 0.000 2.472 116 C HN 1.202 nan 8.230 nan 0.000 0.614 117 A N 3.243 126.112 122.820 0.082 0.000 3.031 117 A HA -0.155 4.165 4.320 0.000 0.000 0.244 117 A C 0.385 177.934 177.584 -0.058 0.000 1.341 117 A CA 1.122 53.192 52.037 0.056 0.000 0.943 117 A CB -2.126 16.991 19.000 0.195 0.000 1.122 117 A HN 0.847 nan 8.150 nan 0.000 0.760 118 T N 3.011 117.588 114.554 0.038 0.000 2.842 118 T HA 0.545 4.895 4.350 0.000 0.000 0.308 118 T C -2.470 172.275 174.700 0.075 0.000 1.041 118 T CA -0.863 61.253 62.100 0.028 0.000 0.964 118 T CB 1.869 70.845 68.868 0.179 0.000 0.972 118 T HN 0.360 nan 8.240 nan 0.000 0.460 119 P HA 0.052 nan 4.420 nan 0.000 0.263 119 P C -2.155 175.237 177.300 0.152 0.000 1.175 119 P CA -0.809 62.324 63.100 0.056 0.000 0.761 119 P CB 0.405 32.142 31.700 0.062 0.000 0.794 120 P HA 0.121 nan 4.420 nan 0.000 0.261 120 P C -0.453 176.871 177.300 0.041 0.000 1.352 120 P CA 0.269 63.396 63.100 0.044 0.000 0.891 120 P CB 0.521 32.239 31.700 0.029 0.000 1.383 121 D N 1.331 121.771 120.400 0.067 0.000 2.280 121 D HA 0.123 4.763 4.640 0.000 0.000 0.243 121 D C -0.076 176.258 176.300 0.056 0.000 1.129 121 D CA -0.125 53.916 54.000 0.068 0.000 0.848 121 D CB 1.264 42.122 40.800 0.098 0.000 1.107 121 D HN -0.007 nan 8.370 nan 0.000 0.471 122 D N 1.225 121.661 120.400 0.059 0.000 2.443 122 D HA 0.173 4.813 4.640 0.000 0.000 0.239 122 D C 0.836 177.179 176.300 0.071 0.000 1.136 122 D CA 0.231 54.266 54.000 0.058 0.000 0.879 122 D CB 1.166 42.013 40.800 0.079 0.000 1.195 122 D HN 0.370 nan 8.370 nan 0.000 0.443 123 G N 0.733 109.534 108.800 0.002 0.000 2.543 123 G HA2 0.223 4.183 3.960 0.000 0.000 0.267 123 G HA3 0.223 4.183 3.960 0.000 0.000 0.267 123 G C 0.394 175.118 174.900 -0.292 0.000 1.406 123 G CA -0.553 44.485 45.100 -0.103 0.000 1.048 123 G HN 0.551 nan 8.290 nan 0.000 0.548 124 N N -1.342 117.076 118.700 -0.469 0.000 2.351 124 N HA 0.153 4.893 4.740 0.000 0.000 0.254 124 N C -0.161 175.179 175.510 -0.283 0.000 1.241 124 N CA -0.439 52.223 53.050 -0.648 0.000 0.883 124 N CB 0.624 38.355 38.487 -1.260 0.000 1.202 124 N HN 0.246 nan 8.380 nan 0.000 0.512 125 L N 1.064 122.196 121.223 -0.152 0.000 2.387 125 L HA 0.732 5.072 4.340 0.000 0.000 0.267 125 L C -0.353 176.484 176.870 -0.055 0.000 1.197 125 L CA -0.417 54.375 54.840 -0.081 0.000 1.070 125 L CB -0.798 41.248 42.059 -0.021 0.000 1.349 125 L HN 0.393 nan 8.230 nan 0.000 0.422 126 A N 3.294 126.079 122.820 -0.058 0.000 2.581 126 A HA 0.599 4.919 4.320 0.000 0.000 0.290 126 A C 0.520 178.075 177.584 -0.049 0.000 1.119 126 A CA -0.706 51.321 52.037 -0.015 0.000 0.670 126 A CB 0.933 19.959 19.000 0.043 0.000 1.280 126 A HN 0.295 nan 8.150 nan 0.000 0.425 127 R N -1.010 119.467 120.500 -0.039 0.000 2.093 127 R HA 0.081 4.421 4.340 0.000 0.000 0.224 127 R C -0.568 175.474 176.300 -0.431 0.000 1.101 127 R CA 1.354 57.331 56.100 -0.204 0.000 0.979 127 R CB -0.284 29.940 30.300 -0.128 0.000 0.877 127 R HN 0.641 nan 8.270 nan 0.000 0.441 128 Y N -1.298 119.030 120.300 0.046 0.000 2.499 128 Y HA 0.400 4.950 4.550 -0.000 0.000 0.347 128 Y C -0.811 175.184 175.900 0.159 0.000 0.987 128 Y CA -1.276 56.868 58.100 0.074 0.000 1.044 128 Y CB 1.854 40.339 38.460 0.042 0.000 1.245 128 Y HN -0.116 nan 8.280 nan 0.000 0.461 129 Y N 0.721 121.107 120.300 0.143 0.000 2.521 129 Y HA 0.660 5.210 4.550 -0.000 0.000 0.332 129 Y C -2.073 173.879 175.900 0.086 0.000 1.121 129 Y CA -1.243 56.903 58.100 0.077 0.000 1.037 129 Y CB 1.292 39.758 38.460 0.010 0.000 1.330 129 Y HN 0.459 nan 8.280 nan 0.000 0.452 130 V N 5.822 125.386 119.914 -0.584 0.000 2.483 130 V HA 0.538 4.658 4.120 0.000 0.000 0.295 130 V C -1.226 174.453 176.094 -0.691 0.000 1.035 130 V CA -0.283 61.755 62.300 -0.437 0.000 0.896 130 V CB 1.600 33.280 31.823 -0.239 0.000 0.986 130 V HN 0.886 nan 8.190 nan 0.000 0.447 131 H N 2.593 121.402 119.070 -0.436 0.000 3.046 131 H HA 0.674 5.230 4.556 -0.000 0.000 0.361 131 H C -0.098 175.161 175.328 -0.115 0.000 1.235 131 H CA 0.069 55.944 56.048 -0.288 0.000 1.146 131 H CB 1.745 31.446 29.762 -0.101 0.000 1.859 131 H HN 0.859 nan 8.280 nan 0.000 0.548 132 A N 2.258 124.800 122.820 -0.463 0.000 2.546 132 A HA 0.416 4.736 4.320 0.000 0.000 0.243 132 A C 1.351 178.895 177.584 -0.066 0.000 1.063 132 A CA 0.468 52.364 52.037 -0.235 0.000 0.757 132 A CB -0.475 18.370 19.000 -0.258 0.000 0.991 132 A HN 0.951 nan 8.150 nan 0.000 0.503 133 A N 2.409 125.237 122.820 0.014 0.000 1.972 133 A HA -0.156 4.164 4.320 0.000 0.000 0.219 133 A C 1.630 179.313 177.584 0.165 0.000 1.169 133 A CA 1.793 53.878 52.037 0.081 0.000 0.635 133 A CB -0.444 18.628 19.000 0.120 0.000 0.810 133 A HN 0.918 nan 8.150 nan 0.000 0.446 134 D N -1.673 118.790 120.400 0.105 0.000 2.371 134 D HA -0.064 4.576 4.640 0.000 0.000 0.221 134 D C 0.419 176.521 176.300 -0.330 0.000 0.986 134 D CA 0.387 54.331 54.000 -0.093 0.000 0.899 134 D CB -0.359 40.340 40.800 -0.167 0.000 0.902 134 D HN 0.429 nan 8.370 nan 0.000 0.530 135 F N 0.610 120.435 119.950 -0.208 0.000 2.772 135 F HA 0.251 4.778 4.527 0.000 0.000 0.302 135 F C 0.015 175.702 175.800 -0.188 0.000 1.136 135 F CA -0.726 57.136 58.000 -0.230 0.000 1.322 135 F CB 0.535 39.447 39.000 -0.146 0.000 0.967 135 F HN -0.099 nan 8.300 nan 0.000 0.513 136 C N 0.801 120.010 119.300 -0.151 0.000 2.322 136 C HA 0.386 4.846 4.460 0.000 0.000 0.324 136 C C -0.136 174.712 174.990 -0.236 0.000 1.249 136 C CA -0.757 58.227 59.018 -0.058 0.000 1.453 136 C CB -0.114 27.651 27.740 0.042 0.000 2.145 136 C HN 0.284 nan 8.230 nan 0.000 0.466 137 H N 2.133 121.229 119.070 0.044 0.000 2.594 137 H HA 0.189 4.745 4.556 -0.000 0.000 0.304 137 H C 0.113 175.479 175.328 0.064 0.000 1.068 137 H CA -0.145 55.941 56.048 0.063 0.000 1.308 137 H CB 1.055 30.873 29.762 0.093 0.000 1.409 137 H HN 0.617 nan 8.280 nan 0.000 0.460 138 K N 3.982 124.452 120.400 0.116 0.000 2.489 138 K HA 0.101 4.421 4.320 0.000 0.000 0.278 138 K C -0.469 176.186 176.600 0.092 0.000 1.000 138 K CA -0.216 56.117 56.287 0.076 0.000 1.012 138 K CB 0.465 32.993 32.500 0.047 0.000 0.903 138 K HN 0.473 nan 8.250 nan 0.000 0.485 139 L N 6.181 127.446 121.223 0.070 0.000 2.334 139 L HA 0.450 4.790 4.340 0.000 0.000 0.275 139 L C -1.990 174.903 176.870 0.039 0.000 1.036 139 L CA -2.461 52.414 54.840 0.059 0.000 0.807 139 L CB 1.374 43.465 42.059 0.053 0.000 1.231 139 L HN 0.644 nan 8.230 nan 0.000 0.438 140 P HA 0.222 nan 4.420 nan 0.000 0.276 140 P C 0.422 177.730 177.300 0.014 0.000 1.252 140 P CA -0.236 62.876 63.100 0.020 0.000 0.802 140 P CB 0.481 32.189 31.700 0.014 0.000 1.035 141 D N 0.939 121.345 120.400 0.010 0.000 2.182 141 D HA -0.193 4.447 4.640 0.000 0.000 0.201 141 D C 1.090 177.391 176.300 0.002 0.000 0.986 141 D CA 1.525 55.529 54.000 0.007 0.000 0.847 141 D CB -0.928 39.875 40.800 0.005 0.000 0.942 141 D HN 0.579 nan 8.370 nan 0.000 0.467 142 N N -0.233 118.465 118.700 -0.002 0.000 2.383 142 N HA 0.093 4.833 4.740 0.000 0.000 0.192 142 N C -0.380 175.122 175.510 -0.014 0.000 1.141 142 N CA 0.120 53.164 53.050 -0.009 0.000 0.851 142 N CB 0.599 39.080 38.487 -0.012 0.000 0.976 142 N HN 0.338 nan 8.380 nan 0.000 0.465 143 V N 1.769 121.678 119.914 -0.009 0.000 2.350 143 V HA 0.253 4.373 4.120 0.000 0.000 0.285 143 V C 0.269 176.355 176.094 -0.012 0.000 1.014 143 V CA -0.920 61.371 62.300 -0.015 0.000 0.831 143 V CB 1.175 32.993 31.823 -0.008 0.000 1.000 143 V HN 0.394 nan 8.190 nan 0.000 0.433 144 S N 5.119 120.800 115.700 -0.032 0.000 2.593 144 S HA 0.361 4.831 4.470 0.000 0.000 0.269 144 S C 1.132 175.713 174.600 -0.030 0.000 1.334 144 S CA -0.463 57.717 58.200 -0.035 0.000 1.015 144 S CB 0.808 63.961 63.200 -0.078 0.000 0.912 144 S HN 0.513 nan 8.310 nan 0.000 0.541 145 L N 0.624 121.856 121.223 0.016 0.000 2.131 145 L HA -0.104 4.236 4.340 0.000 0.000 0.210 145 L C 2.930 179.794 176.870 -0.009 0.000 1.092 145 L CA 1.796 56.691 54.840 0.092 0.000 0.759 145 L CB -0.528 41.686 42.059 0.259 0.000 0.903 145 L HN 0.917 nan 8.230 nan 0.000 0.435 146 E N 0.245 120.234 120.200 -0.352 0.000 2.051 146 E HA -0.251 4.099 4.350 0.000 0.000 0.192 146 E C 2.001 178.454 176.600 -0.246 0.000 0.991 146 E CA 1.308 57.334 56.400 -0.624 0.000 0.799 146 E CB 0.086 29.256 29.700 -0.883 0.000 0.748 146 E HN 0.486 nan 8.360 nan 0.000 0.449 147 E N -0.482 119.615 120.200 -0.172 0.000 2.085 147 E HA -0.170 4.180 4.350 0.000 0.000 0.194 147 E C 2.038 178.600 176.600 -0.064 0.000 0.994 147 E CA 0.884 57.221 56.400 -0.105 0.000 0.801 147 E CB -0.259 29.391 29.700 -0.084 0.000 0.743 147 E HN 0.419 nan 8.360 nan 0.000 0.453 148 G N 1.045 109.829 108.800 -0.026 0.000 2.442 148 G HA2 -0.273 3.687 3.960 0.000 0.000 0.219 148 G HA3 -0.273 3.687 3.960 0.000 0.000 0.219 148 G C 1.645 176.568 174.900 0.038 0.000 1.141 148 G CA 0.829 45.944 45.100 0.026 0.000 0.763 148 G HN 0.352 nan 8.290 nan 0.000 0.554 149 A N 0.307 123.143 122.820 0.027 0.000 2.015 149 A HA 0.209 4.529 4.320 0.000 0.000 0.219 149 A C 2.228 179.811 177.584 -0.001 0.000 1.163 149 A CA 0.830 52.891 52.037 0.039 0.000 0.646 149 A CB -0.237 18.805 19.000 0.071 0.000 0.806 149 A HN 0.357 nan 8.150 nan 0.000 0.448 150 L N -0.298 120.901 121.223 -0.040 0.000 2.599 150 L HA 0.064 4.404 4.340 0.000 0.000 0.230 150 L C 1.796 178.602 176.870 -0.106 0.000 1.141 150 L CA -0.005 54.799 54.840 -0.060 0.000 0.877 150 L CB -0.191 41.826 42.059 -0.070 0.000 1.009 150 L HN 0.349 nan 8.230 nan 0.000 0.447 151 L N -0.573 120.565 121.223 -0.142 0.000 2.291 151 L HA -0.118 4.222 4.340 0.000 0.000 0.214 151 L C 2.642 179.176 176.870 -0.559 0.000 1.120 151 L CA 0.644 55.283 54.840 -0.335 0.000 0.799 151 L CB -0.400 41.447 42.059 -0.354 0.000 0.925 151 L HN 0.335 nan 8.230 nan 0.000 0.446 152 E N 1.222 121.250 120.200 -0.287 0.000 2.031 152 E HA -0.172 4.178 4.350 0.000 0.000 0.193 152 E C -0.568 175.994 176.600 -0.063 0.000 0.994 152 E CA 1.554 57.850 56.400 -0.173 0.000 0.800 152 E CB -0.865 28.930 29.700 0.159 0.000 0.752 152 E HN 0.311 nan 8.360 nan 0.000 0.447 153 P HA -0.093 nan 4.420 nan 0.000 0.220 153 P C 1.878 179.175 177.300 -0.005 0.000 1.152 153 P CA 0.644 63.773 63.100 0.047 0.000 0.812 153 P CB -0.103 31.621 31.700 0.040 0.000 0.792 154 L N 0.547 121.721 121.223 -0.083 0.000 2.083 154 L HA -0.069 4.271 4.340 0.000 0.000 0.209 154 L C 2.272 179.093 176.870 -0.081 0.000 1.083 154 L CA 1.925 56.715 54.840 -0.084 0.000 0.752 154 L CB -1.519 40.465 42.059 -0.125 0.000 0.899 154 L HN -0.162 nan 8.230 nan 0.000 0.433 155 S N -1.202 114.383 115.700 -0.193 0.000 2.399 155 S HA -0.134 4.336 4.470 0.000 0.000 0.231 155 S C 1.951 176.646 174.600 0.158 0.000 1.022 155 S CA 1.261 59.374 58.200 -0.145 0.000 0.983 155 S CB -0.347 62.512 63.200 -0.568 0.000 0.803 155 S HN 0.369 nan 8.310 nan 0.000 0.480 156 V N 1.406 121.452 119.914 0.221 0.000 2.427 156 V HA -0.118 4.002 4.120 0.000 0.000 0.248 156 V C 2.543 178.733 176.094 0.160 0.000 1.051 156 V CA 1.870 64.314 62.300 0.239 0.000 1.048 156 V CB -1.308 30.612 31.823 0.163 0.000 0.666 156 V HN 0.582 nan 8.190 nan 0.000 0.456 157 G N -0.527 108.335 108.800 0.103 0.000 2.403 157 G HA2 -0.144 3.816 3.960 0.000 0.000 0.216 157 G HA3 -0.144 3.816 3.960 0.000 0.000 0.216 157 G C 1.647 176.613 174.900 0.111 0.000 1.154 157 G CA 1.006 46.156 45.100 0.082 0.000 0.784 157 G HN 0.368 nan 8.290 nan 0.000 0.538 158 V N 0.475 120.471 119.914 0.136 0.000 2.358 158 V HA -0.183 3.937 4.120 0.000 0.000 0.246 158 V C 2.433 178.636 176.094 0.182 0.000 1.047 158 V CA 2.247 64.666 62.300 0.197 0.000 1.035 158 V CB -0.567 31.358 31.823 0.169 0.000 0.658 158 V HN 0.534 nan 8.190 nan 0.000 0.452 159 H N 0.865 119.987 119.070 0.086 0.000 2.319 159 H HA -0.125 4.431 4.556 -0.000 0.000 0.299 159 H C 2.151 177.489 175.328 0.017 0.000 1.092 159 H CA 1.959 58.045 56.048 0.063 0.000 1.302 159 H CB -0.344 29.470 29.762 0.086 0.000 1.373 159 H HN 0.352 nan 8.280 nan 0.000 0.497 160 A N -0.481 122.333 122.820 -0.010 0.000 1.933 160 A HA -0.166 4.154 4.320 0.000 0.000 0.218 160 A C 2.817 180.331 177.584 -0.117 0.000 1.175 160 A CA 1.442 53.419 52.037 -0.101 0.000 0.628 160 A CB -1.183 17.803 19.000 -0.023 0.000 0.814 160 A HN 0.627 nan 8.150 nan 0.000 0.444 161 C N -0.993 118.258 119.300 -0.082 0.000 2.446 161 C HA -0.058 4.402 4.460 0.000 0.000 0.277 161 C C 2.887 177.701 174.990 -0.293 0.000 1.275 161 C CA 1.092 60.009 59.018 -0.168 0.000 1.727 161 C CB -1.279 26.371 27.740 -0.150 0.000 2.010 161 C HN 0.612 nan 8.230 nan 0.000 0.486 162 R N 0.336 120.673 120.500 -0.273 0.000 2.092 162 R HA -0.049 4.291 4.340 0.000 0.000 0.231 162 R C 2.439 178.626 176.300 -0.189 0.000 1.119 162 R CA 0.974 56.924 56.100 -0.250 0.000 0.970 162 R CB -0.290 29.948 30.300 -0.104 0.000 0.864 162 R HN 0.551 nan 8.270 nan 0.000 0.440 163 R N 0.230 120.596 120.500 -0.224 0.000 2.115 163 R HA -0.023 4.317 4.340 0.000 0.000 0.230 163 R C 1.926 178.140 176.300 -0.144 0.000 1.111 163 R CA 1.275 57.253 56.100 -0.203 0.000 0.976 163 R CB -0.103 30.015 30.300 -0.302 0.000 0.870 163 R HN 0.188 nan 8.270 nan 0.000 0.445 164 A N -0.073 122.659 122.820 -0.145 0.000 2.218 164 A HA 0.204 4.524 4.320 0.000 0.000 0.209 164 A C 1.268 178.788 177.584 -0.106 0.000 1.168 164 A CA 0.720 52.694 52.037 -0.106 0.000 0.804 164 A CB 0.099 19.045 19.000 -0.090 0.000 0.834 164 A HN 0.410 nan 8.150 nan 0.000 0.482 165 G N -0.601 108.113 108.800 -0.143 0.000 2.198 165 G HA2 -0.184 3.776 3.960 0.000 0.000 0.257 165 G HA3 -0.184 3.776 3.960 0.000 0.000 0.257 165 G C 0.142 174.956 174.900 -0.145 0.000 1.042 165 G CA 0.121 45.140 45.100 -0.135 0.000 0.791 165 G HN 0.761 nan 8.290 nan 0.000 0.502 166 V N 1.148 120.940 119.914 -0.204 0.000 2.599 166 V HA 0.430 4.550 4.120 0.000 0.000 0.300 166 V C 0.748 176.779 176.094 -0.104 0.000 1.034 166 V CA 1.466 63.683 62.300 -0.138 0.000 1.115 166 V CB 0.872 32.617 31.823 -0.129 0.000 0.934 166 V HN 0.952 nan 8.190 nan 0.000 0.485 167 Q N 3.862 123.668 119.800 0.011 0.000 2.832 167 Q HA 0.541 4.881 4.340 0.000 0.000 0.329 167 Q C -1.166 174.884 176.000 0.083 0.000 0.816 167 Q CA -1.236 54.612 55.803 0.075 0.000 0.804 167 Q CB 1.333 30.096 28.738 0.041 0.000 1.376 167 Q HN 0.386 nan 8.270 nan 0.000 0.503 168 L N 1.183 122.456 121.223 0.083 0.000 2.540 168 L HA 0.229 4.569 4.340 0.000 0.000 0.276 168 L C 1.167 178.067 176.870 0.051 0.000 1.212 168 L CA 1.921 56.802 54.840 0.068 0.000 0.893 168 L CB -0.124 41.968 42.059 0.055 0.000 1.138 168 L HN 1.129 nan 8.230 nan 0.000 0.491 169 G N 1.885 110.717 108.800 0.053 0.000 2.194 169 G HA2 -0.240 3.720 3.960 0.000 0.000 0.236 169 G HA3 -0.240 3.720 3.960 0.000 0.000 0.236 169 G C 0.347 175.267 174.900 0.033 0.000 0.987 169 G CA 0.057 45.176 45.100 0.032 0.000 0.635 169 G HN 0.549 nan 8.290 nan 0.000 0.520 170 T N 1.905 116.491 114.554 0.052 0.000 2.897 170 T HA 0.552 4.902 4.350 0.000 0.000 0.294 170 T C 0.144 174.898 174.700 0.090 0.000 1.004 170 T CA 0.609 62.739 62.100 0.050 0.000 1.106 170 T CB 1.645 70.537 68.868 0.041 0.000 0.949 170 T HN 0.188 nan 8.240 nan 0.000 0.520 171 T N 2.957 117.558 114.554 0.079 0.000 2.770 171 T HA 0.522 4.872 4.350 0.000 0.000 0.283 171 T C -0.339 174.431 174.700 0.117 0.000 0.988 171 T CA -0.524 61.662 62.100 0.144 0.000 0.957 171 T CB 0.878 69.794 68.868 0.081 0.000 0.930 171 T HN 0.324 nan 8.240 nan 0.000 0.443 172 V N 4.559 124.555 119.914 0.137 0.000 2.495 172 V HA 0.548 4.668 4.120 0.000 0.000 0.298 172 V C -0.550 175.588 176.094 0.073 0.000 1.031 172 V CA -0.963 61.384 62.300 0.078 0.000 0.871 172 V CB 1.733 33.588 31.823 0.053 0.000 0.988 172 V HN 0.701 nan 8.190 nan 0.000 0.432 173 L N 6.606 127.859 121.223 0.050 0.000 2.298 173 L HA 0.680 5.020 4.340 0.000 0.000 0.284 173 L C -0.582 176.301 176.870 0.021 0.000 1.013 173 L CA 0.068 54.932 54.840 0.040 0.000 0.824 173 L CB 1.593 43.675 42.059 0.038 0.000 1.221 173 L HN 0.430 nan 8.230 nan 0.000 0.418 174 V N 6.970 126.892 119.914 0.013 0.000 2.350 174 V HA 0.398 4.518 4.120 0.000 0.000 0.276 174 V C 0.330 176.427 176.094 0.006 0.000 1.028 174 V CA -0.387 61.917 62.300 0.007 0.000 0.860 174 V CB 1.209 33.033 31.823 0.002 0.000 0.990 174 V HN 0.620 nan 8.190 nan 0.000 0.453 175 I N 5.083 125.657 120.570 0.007 0.000 2.312 175 I HA 0.676 4.846 4.170 0.000 0.000 0.291 175 I C 0.831 176.951 176.117 0.005 0.000 1.031 175 I CA 0.302 61.606 61.300 0.006 0.000 1.293 175 I CB 0.850 38.854 38.000 0.006 0.000 1.403 175 I HN 0.881 nan 8.210 nan 0.000 0.484 176 G N 4.463 113.266 108.800 0.005 0.000 2.674 176 G HA2 0.164 4.124 3.960 0.000 0.000 0.686 176 G HA3 0.164 4.124 3.960 0.000 0.000 0.686 176 G C -0.437 174.466 174.900 0.004 0.000 1.195 176 G CA -0.303 44.800 45.100 0.005 0.000 0.776 176 G HN 0.901 nan 8.290 nan 0.000 0.654 177 A N 0.787 123.609 122.820 0.004 0.000 2.616 177 A HA 0.796 5.116 4.320 0.000 0.000 0.294 177 A C 1.291 178.878 177.584 0.005 0.000 1.091 177 A CA 1.200 53.238 52.037 0.002 0.000 0.971 177 A CB -0.082 18.918 19.000 -0.000 0.000 1.222 177 A HN 2.249 nan 8.150 nan 0.000 0.521 178 G N 0.488 109.293 108.800 0.008 0.000 2.553 178 G HA2 0.401 4.361 3.960 0.000 0.000 0.278 178 G HA3 0.401 4.361 3.960 0.000 0.000 0.278 178 G C -0.602 174.304 174.900 0.010 0.000 1.349 178 G CA -0.465 44.642 45.100 0.011 0.000 1.037 178 G HN 0.088 nan 8.290 nan 0.000 0.508 179 P HA -0.129 nan 4.420 nan 0.000 0.216 179 P C 1.832 179.139 177.300 0.012 0.000 1.153 179 P CA 1.060 64.166 63.100 0.011 0.000 0.858 179 P CB 0.127 31.834 31.700 0.012 0.000 0.789 180 I N 0.071 120.651 120.570 0.017 0.000 2.315 180 I HA -0.093 4.077 4.170 0.000 0.000 0.248 180 I C 2.729 178.855 176.117 0.015 0.000 1.117 180 I CA 1.674 62.986 61.300 0.020 0.000 1.404 180 I CB -2.251 35.762 38.000 0.021 0.000 1.071 180 I HN 0.021 nan 8.210 nan 0.000 0.419 181 G N 1.025 109.831 108.800 0.010 0.000 2.418 181 G HA2 -0.167 3.793 3.960 0.000 0.000 0.217 181 G HA3 -0.167 3.793 3.960 0.000 0.000 0.217 181 G C 1.837 176.738 174.900 0.003 0.000 1.158 181 G CA 0.361 45.465 45.100 0.007 0.000 0.771 181 G HN 0.317 nan 8.290 nan 0.000 0.545 182 L N 0.845 122.069 121.223 0.001 0.000 2.056 182 L HA -0.082 4.258 4.340 0.000 0.000 0.207 182 L C 3.123 179.990 176.870 -0.005 0.000 1.078 182 L CA 1.185 56.022 54.840 -0.006 0.000 0.749 182 L CB -0.668 41.386 42.059 -0.007 0.000 0.901 182 L HN 0.262 nan 8.230 nan 0.000 0.433 183 V N -4.606 115.308 119.914 0.000 0.000 2.515 183 V HA -0.168 3.952 4.120 0.000 0.000 0.250 183 V C 2.386 178.488 176.094 0.013 0.000 1.058 183 V CA 1.824 64.125 62.300 0.000 0.000 1.064 183 V CB -0.649 31.175 31.823 0.002 0.000 0.675 183 V HN 0.289 nan 8.190 nan 0.000 0.461 184 S N 0.507 116.218 115.700 0.018 0.000 2.399 184 S HA -0.106 4.364 4.470 0.000 0.000 0.231 184 S C 1.964 176.576 174.600 0.020 0.000 1.022 184 S CA 1.576 59.791 58.200 0.025 0.000 0.983 184 S CB -0.269 62.942 63.200 0.018 0.000 0.803 184 S HN 0.509 nan 8.310 nan 0.000 0.480 185 V N 2.031 121.947 119.914 0.004 0.000 2.307 185 V HA -0.135 3.985 4.120 0.000 0.000 0.245 185 V C 2.171 178.261 176.094 -0.007 0.000 1.045 185 V CA 1.470 63.764 62.300 -0.009 0.000 1.024 185 V CB -0.664 31.145 31.823 -0.025 0.000 0.651 185 V HN 0.411 nan 8.190 nan 0.000 0.449 186 L N 0.072 121.289 121.223 -0.009 0.000 1.989 186 L HA -0.203 4.137 4.340 0.000 0.000 0.211 186 L C 2.740 179.609 176.870 -0.001 0.000 1.071 186 L CA 1.852 56.682 54.840 -0.017 0.000 0.749 186 L CB -0.858 41.186 42.059 -0.026 0.000 0.890 186 L HN 0.367 nan 8.230 nan 0.000 0.431 187 A N -0.168 122.671 122.820 0.031 0.000 1.877 187 A HA -0.156 4.164 4.320 0.000 0.000 0.216 187 A C 2.514 180.205 177.584 0.177 0.000 1.186 187 A CA 1.745 53.838 52.037 0.093 0.000 0.620 187 A CB -0.775 18.308 19.000 0.138 0.000 0.822 187 A HN 0.413 nan 8.150 nan 0.000 0.443 188 A N -0.506 122.392 122.820 0.131 0.000 1.933 188 A HA -0.129 4.191 4.320 0.000 0.000 0.218 188 A C 2.096 179.745 177.584 0.108 0.000 1.175 188 A CA 1.774 53.893 52.037 0.137 0.000 0.628 188 A CB -0.308 18.733 19.000 0.068 0.000 0.814 188 A HN 0.344 nan 8.150 nan 0.000 0.444 189 K N -0.138 120.287 120.400 0.042 0.000 2.062 189 K HA 0.043 4.363 4.320 0.000 0.000 0.205 189 K C 2.211 178.811 176.600 0.000 0.000 1.051 189 K CA 1.240 57.532 56.287 0.009 0.000 0.941 189 K CB -0.819 31.664 32.500 -0.028 0.000 0.719 189 K HN 0.432 nan 8.250 nan 0.000 0.440 190 A N 0.103 122.905 122.820 -0.031 0.000 2.019 190 A HA -0.159 4.161 4.320 0.000 0.000 0.219 190 A C 1.570 179.045 177.584 -0.181 0.000 1.164 190 A CA 1.144 53.108 52.037 -0.122 0.000 0.644 190 A CB -0.575 18.313 19.000 -0.187 0.000 0.805 190 A HN 0.269 nan 8.150 nan 0.000 0.449 191 Y N -0.777 119.522 120.300 -0.001 0.000 2.490 191 Y HA 0.312 4.862 4.550 0.000 0.000 0.281 191 Y C 1.812 177.719 175.900 0.012 0.000 1.174 191 Y CA 0.371 58.475 58.100 0.006 0.000 1.295 191 Y CB 0.043 38.508 38.460 0.008 0.000 1.062 191 Y HN 0.460 nan 8.280 nan 0.000 0.522 192 G N -0.620 108.249 108.800 0.115 0.000 2.157 192 G HA2 -0.183 3.777 3.960 0.000 0.000 0.239 192 G HA3 -0.183 3.777 3.960 0.000 0.000 0.239 192 G C 0.420 175.385 174.900 0.107 0.000 0.982 192 G CA -0.088 45.067 45.100 0.093 0.000 0.650 192 G HN 0.594 nan 8.290 nan 0.000 0.527 193 A N -0.394 122.497 122.820 0.119 0.000 2.272 193 A HA 0.750 5.070 4.320 0.000 0.000 0.275 193 A C -0.176 177.494 177.584 0.144 0.000 1.096 193 A CA -0.137 51.977 52.037 0.128 0.000 0.822 193 A CB 0.612 19.679 19.000 0.112 0.000 1.088 193 A HN 1.362 nan 8.150 nan 0.000 0.495 194 F N 1.409 121.372 119.950 0.021 0.000 2.410 194 F HA 0.556 5.083 4.527 -0.000 0.000 0.349 194 F C -0.491 175.317 175.800 0.013 0.000 1.117 194 F CA -0.350 57.659 58.000 0.014 0.000 1.104 194 F CB 1.195 40.201 39.000 0.010 0.000 1.122 194 F HN 0.272 nan 8.300 nan 0.000 0.483 195 V N 6.803 126.507 119.914 -0.350 0.000 2.555 195 V HA 0.525 4.645 4.120 0.000 0.000 0.302 195 V C -0.749 175.194 176.094 -0.251 0.000 1.038 195 V CA -0.873 61.316 62.300 -0.185 0.000 0.887 195 V CB 1.661 33.407 31.823 -0.127 0.000 0.991 195 V HN 0.597 nan 8.190 nan 0.000 0.434 196 V N 3.423 123.306 119.914 -0.052 0.000 2.495 196 V HA 0.486 4.606 4.120 0.000 0.000 0.298 196 V C -0.403 175.683 176.094 -0.014 0.000 1.031 196 V CA -0.461 61.828 62.300 -0.018 0.000 0.871 196 V CB 1.809 33.682 31.823 0.082 0.000 0.988 196 V HN 1.020 nan 8.190 nan 0.000 0.432 197 C N 4.048 123.334 119.300 -0.024 0.000 2.396 197 C HA 0.776 5.236 4.460 0.000 0.000 0.321 197 C C 0.245 175.232 174.990 -0.005 0.000 1.233 197 C CA 0.005 59.014 59.018 -0.015 0.000 1.440 197 C CB 1.001 28.725 27.740 -0.027 0.000 2.110 197 C HN 0.958 nan 8.230 nan 0.000 0.473 198 T N 3.932 118.487 114.554 0.001 0.000 2.829 198 T HA 0.856 5.206 4.350 0.000 0.000 0.280 198 T C -0.348 174.355 174.700 0.004 0.000 0.999 198 T CA 0.021 62.123 62.100 0.005 0.000 0.983 198 T CB 1.433 70.307 68.868 0.009 0.000 0.968 198 T HN 1.267 nan 8.240 nan 0.000 0.446 199 A N 2.874 125.697 122.820 0.004 0.000 2.566 199 A HA 0.587 4.907 4.320 0.000 0.000 0.290 199 A C 0.527 178.115 177.584 0.006 0.000 1.071 199 A CA -0.717 51.322 52.037 0.005 0.000 0.658 199 A CB 1.025 20.026 19.000 0.003 0.000 1.285 199 A HN 0.742 nan 8.150 nan 0.000 0.427 200 R N 0.236 120.740 120.500 0.007 0.000 2.075 200 R HA 0.054 4.394 4.340 0.000 0.000 0.226 200 R C 1.023 177.328 176.300 0.007 0.000 1.114 200 R CA 1.385 57.489 56.100 0.007 0.000 0.972 200 R CB -0.066 30.239 30.300 0.009 0.000 0.869 200 R HN 0.644 nan 8.270 nan 0.000 0.437 201 S N 1.261 116.966 115.700 0.008 0.000 2.465 201 S HA 0.174 4.644 4.470 0.000 0.000 0.279 201 S C -1.990 172.613 174.600 0.005 0.000 1.201 201 S CA -1.706 56.499 58.200 0.008 0.000 1.053 201 S CB 1.307 64.513 63.200 0.011 0.000 0.953 201 S HN -0.123 nan 8.310 nan 0.000 0.488 202 P HA -0.009 nan 4.420 nan 0.000 0.220 202 P C 1.897 179.197 177.300 0.001 0.000 1.148 202 P CA 1.179 64.280 63.100 0.002 0.000 0.803 202 P CB 0.056 31.758 31.700 0.003 0.000 0.782 203 R N 1.272 121.774 120.500 0.003 0.000 2.066 203 R HA -0.113 4.227 4.340 0.000 0.000 0.232 203 R C 2.166 178.467 176.300 0.001 0.000 1.131 203 R CA 1.790 57.892 56.100 0.003 0.000 0.955 203 R CB -1.988 28.316 30.300 0.007 0.000 0.851 203 R HN 0.356 nan 8.270 nan 0.000 0.432 204 R N 0.700 121.203 120.500 0.004 0.000 2.235 204 R HA 0.161 4.501 4.340 0.000 0.000 0.213 204 R C 2.187 178.485 176.300 -0.004 0.000 1.059 204 R CA 1.133 57.234 56.100 0.002 0.000 0.997 204 R CB -0.494 29.810 30.300 0.006 0.000 0.884 204 R HN 0.401 nan 8.270 nan 0.000 0.462 205 L N 1.300 122.521 121.223 -0.005 0.000 2.275 205 L HA -0.104 4.236 4.340 0.000 0.000 0.215 205 L C 2.549 179.410 176.870 -0.014 0.000 1.119 205 L CA 1.246 56.080 54.840 -0.010 0.000 0.790 205 L CB -0.261 41.794 42.059 -0.007 0.000 0.919 205 L HN 0.253 nan 8.230 nan 0.000 0.443 206 E N -0.061 120.132 120.200 -0.012 0.000 2.072 206 E HA -0.170 4.180 4.350 0.000 0.000 0.191 206 E C 2.103 178.692 176.600 -0.018 0.000 0.985 206 E CA 1.236 57.627 56.400 -0.015 0.000 0.801 206 E CB 0.114 29.806 29.700 -0.012 0.000 0.750 206 E HN 0.215 nan 8.360 nan 0.000 0.452 207 V N 1.148 121.052 119.914 -0.016 0.000 2.358 207 V HA -0.240 3.880 4.120 0.000 0.000 0.246 207 V C 2.450 178.530 176.094 -0.024 0.000 1.047 207 V CA 1.663 63.952 62.300 -0.019 0.000 1.035 207 V CB -1.017 30.798 31.823 -0.014 0.000 0.658 207 V HN 0.468 nan 8.190 nan 0.000 0.452 208 A N 0.268 123.074 122.820 -0.022 0.000 1.917 208 A HA -0.300 4.020 4.320 0.000 0.000 0.219 208 A C 2.496 180.056 177.584 -0.040 0.000 1.182 208 A CA 2.676 54.696 52.037 -0.029 0.000 0.633 208 A CB -0.615 18.369 19.000 -0.026 0.000 0.819 208 A HN 0.404 nan 8.150 nan 0.000 0.448 209 K N -0.244 120.133 120.400 -0.038 0.000 2.057 209 K HA -0.136 4.184 4.320 0.000 0.000 0.206 209 K C 1.968 178.542 176.600 -0.044 0.000 1.050 209 K CA 1.663 57.923 56.287 -0.045 0.000 0.935 209 K CB -0.917 31.560 32.500 -0.037 0.000 0.715 209 K HN 0.720 nan 8.250 nan 0.000 0.439 210 N N -0.344 118.335 118.700 -0.036 0.000 2.381 210 N HA -0.056 4.684 4.740 0.000 0.000 0.182 210 N C 1.488 176.975 175.510 -0.039 0.000 1.025 210 N CA 1.577 54.606 53.050 -0.035 0.000 0.888 210 N CB -0.544 37.925 38.487 -0.031 0.000 0.965 210 N HN 0.431 nan 8.380 nan 0.000 0.438 211 C N -1.200 118.076 119.300 -0.040 0.000 2.472 211 C HA 0.314 4.774 4.460 0.000 0.000 0.278 211 C C 1.717 176.677 174.990 -0.049 0.000 1.447 211 C CA 0.753 59.746 59.018 -0.041 0.000 1.773 211 C CB -1.241 26.477 27.740 -0.036 0.000 1.793 211 C HN 0.711 nan 8.230 nan 0.000 0.544 212 G N -0.694 108.072 108.800 -0.058 0.000 2.192 212 G HA2 0.031 3.991 3.960 0.000 0.000 0.193 212 G HA3 0.031 3.991 3.960 0.000 0.000 0.193 212 G C 0.175 175.010 174.900 -0.107 0.000 0.999 212 G CA 0.035 45.091 45.100 -0.073 0.000 0.659 212 G HN 0.850 nan 8.290 nan 0.000 0.503 213 A N 0.632 123.390 122.820 -0.104 0.000 2.567 213 A HA 0.430 4.750 4.320 0.000 0.000 0.240 213 A C 1.237 178.700 177.584 -0.200 0.000 1.053 213 A CA 1.158 53.108 52.037 -0.145 0.000 0.755 213 A CB 0.188 19.127 19.000 -0.101 0.000 0.978 213 A HN 0.320 nan 8.150 nan 0.000 0.507 214 D N 0.664 120.848 120.400 -0.360 0.000 2.194 214 D HA 0.062 4.702 4.640 0.000 0.000 0.204 214 D C 0.045 176.193 176.300 -0.253 0.000 0.964 214 D CA 1.320 55.064 54.000 -0.426 0.000 0.846 214 D CB 0.221 40.400 40.800 -1.036 0.000 0.962 214 D HN 0.290 nan 8.370 nan 0.000 0.490 215 V N 0.660 120.449 119.914 -0.208 0.000 2.808 215 V HA 0.318 4.438 4.120 0.000 0.000 0.308 215 V C -0.115 175.950 176.094 -0.048 0.000 1.099 215 V CA -0.812 61.450 62.300 -0.063 0.000 0.920 215 V CB 2.197 34.038 31.823 0.031 0.000 1.014 215 V HN 0.068 nan 8.190 nan 0.000 0.425 216 T N 2.171 116.711 114.554 -0.023 0.000 2.893 216 T HA 0.907 5.257 4.350 0.000 0.000 0.291 216 T C -1.090 173.609 174.700 -0.001 0.000 1.028 216 T CA -0.739 61.351 62.100 -0.016 0.000 0.995 216 T CB 1.851 70.707 68.868 -0.020 0.000 1.051 216 T HN 0.443 nan 8.240 nan 0.000 0.470 217 L N 1.777 123.001 121.223 0.002 0.000 2.464 217 L HA 0.535 4.875 4.340 0.000 0.000 0.266 217 L C -0.658 176.216 176.870 0.006 0.000 0.965 217 L CA -1.377 53.467 54.840 0.007 0.000 0.833 217 L CB 2.635 44.702 42.059 0.013 0.000 1.296 217 L HN 0.521 nan 8.230 nan 0.000 0.405 218 V N 3.714 123.631 119.914 0.006 0.000 2.470 218 V HA 0.345 4.465 4.120 0.000 0.000 0.276 218 V C -0.055 176.043 176.094 0.007 0.000 1.040 218 V CA -0.188 62.115 62.300 0.005 0.000 1.008 218 V CB 1.300 33.126 31.823 0.005 0.000 0.990 218 V HN 0.446 nan 8.190 nan 0.000 0.477 219 V N 4.218 124.136 119.914 0.007 0.000 2.733 219 V HA 0.516 4.636 4.120 0.000 0.000 0.306 219 V C -0.963 175.135 176.094 0.007 0.000 1.084 219 V CA -0.583 61.721 62.300 0.007 0.000 0.905 219 V CB 2.252 34.080 31.823 0.008 0.000 1.010 219 V HN 0.904 nan 8.190 nan 0.000 0.424 220 D N 6.235 126.639 120.400 0.007 0.000 2.336 220 D HA 0.351 4.991 4.640 0.000 0.000 0.248 220 D C -1.899 174.404 176.300 0.006 0.000 1.326 220 D CA -1.520 52.484 54.000 0.007 0.000 0.973 220 D CB 2.834 43.638 40.800 0.007 0.000 1.255 220 D HN 0.278 nan 8.370 nan 0.000 0.558 221 P HA -0.022 nan 4.420 nan 0.000 0.236 221 P C 0.878 178.181 177.300 0.005 0.000 1.172 221 P CA 0.291 63.394 63.100 0.005 0.000 0.759 221 P CB 0.331 32.034 31.700 0.005 0.000 0.843 222 A N -0.122 122.701 122.820 0.005 0.000 2.123 222 A HA 0.007 4.327 4.320 0.000 0.000 0.214 222 A C 2.108 179.695 177.584 0.005 0.000 1.152 222 A CA 0.882 52.922 52.037 0.005 0.000 0.728 222 A CB -0.345 18.659 19.000 0.006 0.000 0.814 222 A HN 0.166 nan 8.150 nan 0.000 0.464 223 K N -0.731 119.672 120.400 0.005 0.000 2.325 223 K HA 0.152 4.472 4.320 0.000 0.000 0.203 223 K C 0.689 177.292 176.600 0.004 0.000 1.128 223 K CA 0.181 56.471 56.287 0.005 0.000 0.931 223 K CB 0.370 32.874 32.500 0.005 0.000 1.125 223 K HN 0.468 nan 8.250 nan 0.000 0.487 224 E N 1.718 121.921 120.200 0.005 0.000 2.242 224 E HA 0.050 4.400 4.350 0.000 0.000 0.275 224 E C -0.674 175.929 176.600 0.004 0.000 1.002 224 E CA -0.489 55.913 56.400 0.005 0.000 0.841 224 E CB 0.956 30.660 29.700 0.005 0.000 1.109 224 E HN -0.049 nan 8.360 nan 0.000 0.394 225 E N 2.095 122.297 120.200 0.004 0.000 2.404 225 E HA -0.020 4.330 4.350 0.000 0.000 0.261 225 E C 0.979 177.581 176.600 0.004 0.000 1.074 225 E CA 0.772 57.174 56.400 0.003 0.000 0.917 225 E CB 0.974 30.676 29.700 0.003 0.000 0.965 225 E HN 0.805 nan 8.360 nan 0.000 0.433 226 E N 1.609 121.811 120.200 0.003 0.000 2.051 226 E HA -0.223 4.127 4.350 0.000 0.000 0.192 226 E C 1.895 178.497 176.600 0.004 0.000 0.991 226 E CA 2.008 58.410 56.400 0.004 0.000 0.799 226 E CB -0.822 28.879 29.700 0.003 0.000 0.748 226 E HN 0.555 nan 8.360 nan 0.000 0.449 227 S N 1.110 116.812 115.700 0.003 0.000 2.374 227 S HA -0.243 4.227 4.470 0.000 0.000 0.227 227 S C 2.471 177.073 174.600 0.004 0.000 1.037 227 S CA 2.349 60.551 58.200 0.003 0.000 1.024 227 S CB -0.681 62.521 63.200 0.002 0.000 0.861 227 S HN 0.927 nan 8.310 nan 0.000 0.456 228 S N 1.575 117.277 115.700 0.004 0.000 2.446 228 S HA 0.192 4.662 4.470 0.000 0.000 0.225 228 S C 1.838 176.442 174.600 0.007 0.000 1.016 228 S CA 0.493 58.697 58.200 0.005 0.000 0.943 228 S CB -0.795 62.407 63.200 0.005 0.000 0.786 228 S HN 0.543 nan 8.310 nan 0.000 0.508 229 I N 1.463 122.037 120.570 0.007 0.000 2.226 229 I HA -0.141 4.029 4.170 0.000 0.000 0.245 229 I C 2.415 178.537 176.117 0.009 0.000 1.100 229 I CA 1.319 62.623 61.300 0.008 0.000 1.374 229 I CB -0.376 37.629 38.000 0.008 0.000 1.057 229 I HN 0.283 nan 8.210 nan 0.000 0.413 230 I N 0.541 121.115 120.570 0.008 0.000 2.127 230 I HA -0.314 3.856 4.170 0.000 0.000 0.241 230 I C 2.658 178.781 176.117 0.009 0.000 1.075 230 I CA 1.529 62.834 61.300 0.009 0.000 1.334 230 I CB -0.333 37.670 38.000 0.006 0.000 1.040 230 I HN 0.232 nan 8.210 nan 0.000 0.405 231 E N 1.210 121.415 120.200 0.007 0.000 2.118 231 E HA -0.245 4.105 4.350 0.000 0.000 0.195 231 E C 2.266 178.873 176.600 0.010 0.000 0.992 231 E CA 1.453 57.858 56.400 0.007 0.000 0.804 231 E CB -0.205 29.498 29.700 0.005 0.000 0.741 231 E HN 0.140 nan 8.360 nan 0.000 0.458 232 R N -0.091 120.416 120.500 0.011 0.000 2.096 232 R HA -0.083 4.257 4.340 0.000 0.000 0.235 232 R C 2.433 178.745 176.300 0.020 0.000 1.127 232 R CA 1.503 57.611 56.100 0.014 0.000 0.968 232 R CB -0.415 29.893 30.300 0.013 0.000 0.861 232 R HN 0.331 nan 8.270 nan 0.000 0.440 233 I N -0.209 120.373 120.570 0.020 0.000 2.252 233 I HA -0.254 3.916 4.170 0.000 0.000 0.245 233 I C 2.759 178.893 176.117 0.029 0.000 1.102 233 I CA 1.067 62.384 61.300 0.029 0.000 1.385 233 I CB -0.311 37.705 38.000 0.027 0.000 1.064 233 I HN 0.120 nan 8.210 nan 0.000 0.414 234 R N 0.820 121.332 120.500 0.019 0.000 2.096 234 R HA -0.180 4.160 4.340 0.000 0.000 0.235 234 R C 2.493 178.799 176.300 0.011 0.000 1.127 234 R CA 1.824 57.931 56.100 0.012 0.000 0.968 234 R CB -0.164 30.139 30.300 0.006 0.000 0.861 234 R HN 0.451 nan 8.270 nan 0.000 0.440 235 S N -0.605 115.103 115.700 0.013 0.000 2.453 235 S HA 0.016 4.486 4.470 0.000 0.000 0.231 235 S C 1.838 176.451 174.600 0.021 0.000 1.005 235 S CA 0.706 58.914 58.200 0.012 0.000 0.949 235 S CB 0.240 63.447 63.200 0.011 0.000 0.774 235 S HN 0.397 nan 8.310 nan 0.000 0.510 236 A N 1.248 124.088 122.820 0.034 0.000 2.208 236 A HA 0.498 4.818 4.320 0.000 0.000 0.209 236 A C 1.091 178.722 177.584 0.079 0.000 1.161 236 A CA 0.383 52.453 52.037 0.055 0.000 0.782 236 A CB -0.666 18.372 19.000 0.063 0.000 0.816 236 A HN 0.891 nan 8.150 nan 0.000 0.477 237 I N -7.279 113.319 120.570 0.047 0.000 3.467 237 I HA 0.784 4.954 4.170 0.000 0.000 0.314 237 I C 0.935 177.018 176.117 -0.057 0.000 1.177 237 I CA -0.722 60.583 61.300 0.008 0.000 0.943 237 I CB 0.899 38.925 38.000 0.043 0.000 1.338 237 I HN -0.048 nan 8.210 nan 0.000 0.482 238 G N 0.323 109.038 108.800 -0.141 0.000 2.586 238 G HA2 0.013 3.973 3.960 0.000 0.000 0.199 238 G HA3 0.013 3.973 3.960 0.000 0.000 0.199 238 G C -0.005 174.847 174.900 -0.080 0.000 1.614 238 G CA 0.516 45.544 45.100 -0.119 0.000 0.921 238 G HN 0.739 nan 8.290 nan 0.000 0.428 239 D N -0.410 119.937 120.400 -0.088 0.000 2.398 239 D HA 0.266 4.906 4.640 0.000 0.000 0.247 239 D C 0.708 176.985 176.300 -0.038 0.000 1.227 239 D CA -0.428 53.540 54.000 -0.054 0.000 0.980 239 D CB 0.642 41.411 40.800 -0.052 0.000 1.106 239 D HN -0.020 nan 8.370 nan 0.000 0.493 240 L N 1.788 122.999 121.223 -0.021 0.000 2.467 240 L HA 0.199 4.539 4.340 0.000 0.000 0.270 240 L C -1.694 175.175 176.870 -0.000 0.000 1.205 240 L CA -1.406 53.431 54.840 -0.005 0.000 0.828 240 L CB 0.304 42.361 42.059 -0.004 0.000 1.101 240 L HN 0.300 nan 8.230 nan 0.000 0.479 241 P HA 0.009 nan 4.420 nan 0.000 0.267 241 P C -0.573 176.737 177.300 0.016 0.000 1.205 241 P CA -0.210 62.909 63.100 0.032 0.000 0.765 241 P CB 0.473 32.200 31.700 0.046 0.000 0.828 242 N N 1.984 120.692 118.700 0.014 0.000 2.412 242 N HA 0.019 4.759 4.740 0.000 0.000 0.184 242 N C -0.206 175.305 175.510 0.001 0.000 1.101 242 N CA 0.175 53.227 53.050 0.003 0.000 0.881 242 N CB 0.065 38.551 38.487 -0.002 0.000 0.969 242 N HN 0.150 nan 8.380 nan 0.000 0.459 243 V N 0.854 120.773 119.914 0.008 0.000 2.569 243 V HA 0.321 4.441 4.120 0.000 0.000 0.301 243 V C -0.653 175.446 176.094 0.008 0.000 1.044 243 V CA -0.615 61.685 62.300 0.000 0.000 0.874 243 V CB 1.829 33.647 31.823 -0.007 0.000 1.002 243 V HN 0.020 nan 8.190 nan 0.000 0.424 244 T N 6.239 120.795 114.554 0.002 0.000 2.797 244 T HA 0.667 5.017 4.350 0.000 0.000 0.279 244 T C -0.312 174.387 174.700 -0.002 0.000 0.991 244 T CA -0.221 61.882 62.100 0.005 0.000 0.979 244 T CB 1.215 70.086 68.868 0.005 0.000 0.943 244 T HN 0.418 nan 8.240 nan 0.000 0.444 245 I N 2.982 123.553 120.570 0.001 0.000 2.390 245 I HA 0.263 4.433 4.170 0.000 0.000 0.283 245 I C -0.322 175.796 176.117 0.001 0.000 1.016 245 I CA -0.820 60.479 61.300 -0.002 0.000 1.151 245 I CB 1.302 39.302 38.000 -0.000 0.000 1.293 245 I HN 0.554 nan 8.210 nan 0.000 0.458 246 D N 5.273 125.672 120.400 -0.001 0.000 2.317 246 D HA 0.203 4.843 4.640 0.000 0.000 0.252 246 D C 0.176 176.477 176.300 0.002 0.000 1.174 246 D CA -0.187 53.814 54.000 0.000 0.000 0.866 246 D CB 1.063 41.862 40.800 -0.001 0.000 1.127 246 D HN 0.520 nan 8.370 nan 0.000 0.467 247 C N 2.690 121.992 119.300 0.004 0.000 3.000 247 C HA 0.187 4.647 4.460 0.000 0.000 0.286 247 C C 1.876 176.868 174.990 0.005 0.000 1.343 247 C CA 0.214 59.235 59.018 0.005 0.000 1.742 247 C CB -1.440 26.304 27.740 0.007 0.000 2.200 247 C HN 0.741 nan 8.230 nan 0.000 0.621 248 S N -0.266 115.436 115.700 0.003 0.000 2.506 248 S HA 0.335 4.805 4.470 0.000 0.000 0.219 248 S C 1.718 176.319 174.600 0.001 0.000 1.031 248 S CA 1.212 59.414 58.200 0.004 0.000 0.911 248 S CB -0.114 63.089 63.200 0.005 0.000 0.812 248 S HN 0.948 nan 8.310 nan 0.000 0.497 249 G N 1.830 110.628 108.800 -0.002 0.000 2.257 249 G HA2 -0.358 3.602 3.960 0.000 0.000 0.267 249 G HA3 -0.358 3.602 3.960 0.000 0.000 0.267 249 G C 0.035 174.933 174.900 -0.005 0.000 0.984 249 G CA 0.417 45.513 45.100 -0.006 0.000 0.626 249 G HN 0.832 nan 8.290 nan 0.000 0.540 250 N N 1.193 119.892 118.700 -0.001 0.000 2.497 250 N HA 0.367 5.107 4.740 0.000 0.000 0.268 250 N C 1.689 177.198 175.510 -0.002 0.000 1.171 250 N CA 0.759 53.809 53.050 -0.000 0.000 0.948 250 N CB 0.396 38.885 38.487 0.002 0.000 1.069 250 N HN 0.557 nan 8.380 nan 0.000 0.460 251 E N 3.329 123.528 120.200 -0.002 0.000 2.204 251 E HA -0.274 4.076 4.350 0.000 0.000 0.195 251 E C 0.701 177.300 176.600 -0.002 0.000 0.990 251 E CA 1.151 57.549 56.400 -0.003 0.000 0.821 251 E CB -0.027 29.671 29.700 -0.004 0.000 0.750 251 E HN 0.603 nan 8.360 nan 0.000 0.477 252 K N 0.218 120.618 120.400 -0.000 0.000 2.103 252 K HA -0.023 4.297 4.320 0.000 0.000 0.204 252 K C 2.264 178.865 176.600 0.001 0.000 1.052 252 K CA 1.311 57.598 56.287 0.001 0.000 0.945 252 K CB -0.145 32.356 32.500 0.002 0.000 0.722 252 K HN 0.213 nan 8.250 nan 0.000 0.443 253 C N 0.846 120.147 119.300 0.002 0.000 2.440 253 C HA -0.011 4.449 4.460 0.000 0.000 0.278 253 C C 2.495 177.485 174.990 0.001 0.000 1.295 253 C CA 0.373 59.392 59.018 0.002 0.000 1.738 253 C CB -0.605 27.137 27.740 0.003 0.000 1.987 253 C HN 0.391 nan 8.230 nan 0.000 0.492 254 I N 0.581 121.151 120.570 -0.001 0.000 2.439 254 I HA -0.150 4.020 4.170 0.000 0.000 0.251 254 I C 2.451 178.567 176.117 -0.002 0.000 1.139 254 I CA 1.349 62.648 61.300 -0.002 0.000 1.438 254 I CB -0.512 37.485 38.000 -0.004 0.000 1.085 254 I HN 0.324 nan 8.210 nan 0.000 0.427 255 T N 1.032 115.586 114.554 -0.001 0.000 2.777 255 T HA -0.066 4.284 4.350 0.000 0.000 0.266 255 T C 1.946 176.646 174.700 0.000 0.000 1.040 255 T CA 1.194 63.294 62.100 -0.001 0.000 1.141 255 T CB -0.141 68.726 68.868 -0.001 0.000 0.868 255 T HN 0.226 nan 8.240 nan 0.000 0.444 256 I N 1.178 121.749 120.570 0.001 0.000 2.179 256 I HA -0.112 4.058 4.170 0.000 0.000 0.242 256 I C 2.903 179.022 176.117 0.003 0.000 1.088 256 I CA 1.256 62.557 61.300 0.003 0.000 1.357 256 I CB -0.769 37.234 38.000 0.005 0.000 1.051 256 I HN 0.317 nan 8.210 nan 0.000 0.409 257 G N 1.329 110.131 108.800 0.002 0.000 2.476 257 G HA2 -0.251 3.709 3.960 0.000 0.000 0.218 257 G HA3 -0.251 3.709 3.960 0.000 0.000 0.218 257 G C 1.676 176.576 174.900 0.001 0.000 1.164 257 G CA 0.833 45.934 45.100 0.002 0.000 0.768 257 G HN 0.340 nan 8.290 nan 0.000 0.560 258 I N 0.888 121.457 120.570 -0.001 0.000 2.286 258 I HA -0.148 4.022 4.170 0.000 0.000 0.248 258 I C 2.229 178.346 176.117 -0.001 0.000 1.115 258 I CA 0.897 62.195 61.300 -0.002 0.000 1.392 258 I CB -0.160 37.838 38.000 -0.003 0.000 1.065 258 I HN 0.104 nan 8.210 nan 0.000 0.418 259 N N 0.342 119.042 118.700 -0.000 0.000 2.416 259 N HA -0.031 4.709 4.740 0.000 0.000 0.177 259 N C 1.660 177.171 175.510 0.001 0.000 1.036 259 N CA 0.847 53.897 53.050 0.000 0.000 0.901 259 N CB 0.307 38.794 38.487 0.001 0.000 0.976 259 N HN 0.292 nan 8.380 nan 0.000 0.444 260 I N 0.606 121.178 120.570 0.003 0.000 3.645 260 I HA 0.065 4.235 4.170 0.000 0.000 0.300 260 I C -0.014 176.106 176.117 0.005 0.000 1.260 260 I CA 0.473 61.776 61.300 0.005 0.000 1.365 260 I CB -0.031 37.974 38.000 0.009 0.000 1.077 260 I HN -0.220 nan 8.210 nan 0.000 0.439 261 T N 3.096 117.652 114.554 0.003 0.000 2.916 261 T HA 0.076 4.426 4.350 0.000 0.000 0.303 261 T C 0.351 175.051 174.700 -0.001 0.000 1.025 261 T CA -0.215 61.887 62.100 0.002 0.000 1.142 261 T CB 0.355 69.223 68.868 -0.000 0.000 0.947 261 T HN 0.217 nan 8.240 nan 0.000 0.544 262 R N 2.121 122.620 120.500 -0.001 0.000 2.679 262 R HA 0.044 4.384 4.340 0.000 0.000 0.268 262 R C 0.013 176.309 176.300 -0.006 0.000 1.044 262 R CA -0.122 55.975 56.100 -0.005 0.000 1.105 262 R CB 0.223 30.519 30.300 -0.007 0.000 0.989 262 R HN 0.602 nan 8.270 nan 0.000 0.447 263 T N 2.616 117.166 114.554 -0.007 0.000 2.933 263 T HA 0.091 4.441 4.350 0.000 0.000 0.306 263 T C 1.128 175.824 174.700 -0.008 0.000 1.045 263 T CA 1.332 63.428 62.100 -0.007 0.000 1.143 263 T CB 0.548 69.412 68.868 -0.007 0.000 1.003 263 T HN 0.850 nan 8.240 nan 0.000 0.540 264 G N 2.183 110.978 108.800 -0.008 0.000 2.184 264 G HA2 -0.187 3.773 3.960 0.000 0.000 0.264 264 G HA3 -0.187 3.773 3.960 0.000 0.000 0.264 264 G C 0.540 175.434 174.900 -0.010 0.000 0.975 264 G CA 0.168 45.263 45.100 -0.009 0.000 0.642 264 G HN 1.136 nan 8.290 nan 0.000 0.536 265 G N -0.966 107.829 108.800 -0.010 0.000 2.510 265 G HA2 0.797 4.757 3.960 0.000 0.000 0.280 265 G HA3 0.797 4.757 3.960 0.000 0.000 0.280 265 G C 0.170 175.062 174.900 -0.013 0.000 1.386 265 G CA 0.804 45.897 45.100 -0.011 0.000 1.047 265 G HN 1.549 nan 8.290 nan 0.000 0.527 266 T N -2.896 111.649 114.554 -0.015 0.000 2.916 266 T HA 0.515 4.865 4.350 0.000 0.000 0.305 266 T C -1.307 173.383 174.700 -0.017 0.000 1.119 266 T CA -0.700 61.389 62.100 -0.019 0.000 1.008 266 T CB 1.790 70.642 68.868 -0.027 0.000 1.129 266 T HN 0.693 nan 8.240 nan 0.000 0.480 267 L N 3.465 124.678 121.223 -0.017 0.000 2.280 267 L HA 0.672 5.012 4.340 0.000 0.000 0.287 267 L C -0.797 176.061 176.870 -0.020 0.000 1.023 267 L CA -0.899 53.932 54.840 -0.014 0.000 0.819 267 L CB 1.024 43.077 42.059 -0.011 0.000 1.212 267 L HN 0.723 nan 8.230 nan 0.000 0.420 268 M N 6.567 126.154 119.600 -0.022 0.000 2.157 268 M HA 0.370 4.850 4.480 0.000 0.000 0.354 268 M C -0.746 175.544 176.300 -0.017 0.000 1.170 268 M CA -0.335 54.948 55.300 -0.028 0.000 1.060 268 M CB 1.133 33.711 32.600 -0.038 0.000 1.615 268 M HN 0.478 nan 8.290 nan 0.000 0.460 269 L N 3.790 125.005 121.223 -0.014 0.000 2.255 269 L HA 0.376 4.716 4.340 0.000 0.000 0.289 269 L C 0.688 177.558 176.870 0.001 0.000 1.046 269 L CA -0.350 54.486 54.840 -0.007 0.000 0.816 269 L CB 0.759 42.813 42.059 -0.008 0.000 1.197 269 L HN 0.538 nan 8.230 nan 0.000 0.427 270 V N 1.579 121.495 119.914 0.002 0.000 3.497 270 V HA 0.098 4.218 4.120 0.000 0.000 0.272 270 V C 1.865 177.961 176.094 0.004 0.000 1.474 270 V CA 0.769 63.074 62.300 0.009 0.000 1.025 270 V CB 0.748 32.578 31.823 0.011 0.000 0.820 270 V HN 0.913 nan 8.190 nan 0.000 0.437 271 G N 1.032 109.832 108.800 -0.000 0.000 2.433 271 G HA2 0.120 4.080 3.960 0.000 0.000 0.216 271 G HA3 0.120 4.080 3.960 0.000 0.000 0.216 271 G C 0.979 175.872 174.900 -0.012 0.000 1.186 271 G CA 2.312 47.410 45.100 -0.003 0.000 0.779 271 G HN 1.369 nan 8.290 nan 0.000 0.543 272 M N -0.824 118.766 119.600 -0.016 0.000 3.997 272 M HA 0.291 4.771 4.480 0.000 0.000 0.158 272 M C 0.722 177.003 176.300 -0.032 0.000 1.522 272 M CA 0.693 55.974 55.300 -0.031 0.000 1.081 272 M CB -2.090 nan 32.600 nan 0.000 1.342 272 M HN 1.769 nan 8.290 nan 0.000 0.252 273 G N 1.673 110.457 108.800 -0.028 0.000 2.527 273 G HA2 0.611 4.571 3.960 0.000 0.000 0.279 273 G HA3 0.611 4.571 3.960 0.000 0.000 0.279 273 G C 1.368 176.252 174.900 -0.027 0.000 1.374 273 G CA 0.853 45.939 45.100 -0.023 0.000 1.053 273 G HN 2.522 nan 8.290 nan 0.000 0.539 274 S N -1.933 113.755 115.700 -0.020 0.000 2.331 274 S HA 0.242 4.712 4.470 0.000 0.000 0.208 274 S C 1.959 176.542 174.600 -0.028 0.000 1.032 274 S CA 2.514 60.702 58.200 -0.020 0.000 0.991 274 S CB -0.649 62.544 63.200 -0.012 0.000 0.980 274 S HN 1.353 nan 8.310 nan 0.000 0.433 275 Q N -0.470 119.316 119.800 -0.024 0.000 2.299 275 Q HA 0.588 4.928 4.340 0.000 0.000 0.170 275 Q C 0.571 176.559 176.000 -0.021 0.000 0.664 275 Q CA 0.249 56.037 55.803 -0.025 0.000 0.895 275 Q CB 0.319 nan 28.738 nan 0.000 1.203 275 Q HN 0.484 nan 8.270 nan 0.000 0.382 276 M N 1.145 120.735 119.600 -0.017 0.000 2.591 276 M HA 0.762 5.242 4.480 0.000 0.000 0.306 276 M C -0.824 175.468 176.300 -0.012 0.000 1.190 276 M CA -1.204 54.088 55.300 -0.014 0.000 0.889 276 M CB 1.923 34.516 32.600 -0.012 0.000 1.728 276 M HN 0.742 nan 8.290 nan 0.000 0.458 277 V N -1.129 118.778 119.914 -0.011 0.000 2.925 277 V HA 0.736 4.856 4.120 0.000 0.000 0.311 277 V C -0.456 175.633 176.094 -0.008 0.000 1.104 277 V CA -0.553 61.741 62.300 -0.009 0.000 0.954 277 V CB 1.747 33.564 31.823 -0.009 0.000 1.022 277 V HN 0.829 nan 8.190 nan 0.000 0.427 278 T N 3.996 118.546 114.554 -0.006 0.000 2.753 278 T HA 0.676 5.026 4.350 0.000 0.000 0.297 278 T C -0.130 174.567 174.700 -0.005 0.000 0.981 278 T CA -0.170 61.927 62.100 -0.005 0.000 0.956 278 T CB 0.745 69.611 68.868 -0.004 0.000 0.936 278 T HN 1.350 nan 8.240 nan 0.000 0.463 279 V N 1.996 121.907 119.914 -0.005 0.000 3.040 279 V HA 0.803 4.923 4.120 0.000 0.000 0.312 279 V C -2.528 173.564 176.094 -0.005 0.000 1.115 279 V CA -2.564 59.733 62.300 -0.005 0.000 0.998 279 V CB 2.057 33.877 31.823 -0.006 0.000 1.042 279 V HN 0.532 nan 8.190 nan 0.000 0.433 280 P HA 0.367 nan 4.420 nan 0.000 0.214 280 P C 0.985 178.282 177.300 -0.004 0.000 1.826 280 P CA -0.235 62.863 63.100 -0.004 0.000 0.977 280 P CB 0.443 32.141 31.700 -0.003 0.000 1.930 281 L N 0.271 121.491 121.223 -0.005 0.000 2.129 281 L HA -0.173 4.167 4.340 0.000 0.000 0.212 281 L C 2.503 179.370 176.870 -0.005 0.000 1.087 281 L CA 1.116 55.953 54.840 -0.005 0.000 0.757 281 L CB -0.816 41.239 42.059 -0.006 0.000 0.896 281 L HN 0.098 nan 8.230 nan 0.000 0.434 282 V N 0.731 120.643 119.914 -0.004 0.000 2.324 282 V HA -0.332 3.788 4.120 0.000 0.000 0.250 282 V C 2.139 178.231 176.094 -0.004 0.000 1.060 282 V CA 2.443 64.741 62.300 -0.004 0.000 1.042 282 V CB -0.382 31.439 31.823 -0.003 0.000 0.650 282 V HN 0.535 nan 8.190 nan 0.000 0.450 283 N N 0.490 119.188 118.700 -0.004 0.000 2.223 283 N HA -0.066 4.674 4.740 0.000 0.000 0.185 283 N C 1.740 177.248 175.510 -0.004 0.000 1.016 283 N CA 1.606 54.654 53.050 -0.003 0.000 0.863 283 N CB -0.556 37.929 38.487 -0.003 0.000 0.983 283 N HN 0.617 nan 8.380 nan 0.000 0.429 284 A N -0.156 122.661 122.820 -0.005 0.000 1.872 284 A HA -0.123 4.197 4.320 0.000 0.000 0.214 284 A C 2.572 180.153 177.584 -0.005 0.000 1.187 284 A CA 1.247 53.281 52.037 -0.005 0.000 0.614 284 A CB -1.249 17.748 19.000 -0.006 0.000 0.826 284 A HN 0.478 nan 8.150 nan 0.000 0.442 285 C N -0.434 118.863 119.300 -0.005 0.000 2.432 285 C HA 0.048 4.508 4.460 0.000 0.000 0.277 285 C C 3.117 178.104 174.990 -0.004 0.000 1.249 285 C CA 1.208 60.223 59.018 -0.005 0.000 1.725 285 C CB -1.328 26.409 27.740 -0.004 0.000 2.028 285 C HN 0.674 nan 8.230 nan 0.000 0.477 286 A N -0.265 122.552 122.820 -0.004 0.000 2.131 286 A HA -0.110 4.210 4.320 0.000 0.000 0.220 286 A C 2.014 179.595 177.584 -0.004 0.000 1.158 286 A CA 1.428 53.463 52.037 -0.004 0.000 0.665 286 A CB -0.405 18.593 19.000 -0.004 0.000 0.795 286 A HN 0.823 nan 8.150 nan 0.000 0.460 287 R N -1.419 119.078 120.500 -0.005 0.000 2.616 287 R HA 0.200 4.540 4.340 0.000 0.000 0.427 287 R C -0.699 175.598 176.300 -0.006 0.000 1.030 287 R CA -0.110 55.987 56.100 -0.005 0.000 1.133 287 R CB 0.247 30.544 30.300 -0.005 0.000 1.444 287 R HN 0.518 nan 8.270 nan 0.000 0.578 288 E N 1.732 121.928 120.200 -0.006 0.000 2.199 288 E HA -0.208 4.142 4.350 0.000 0.000 0.208 288 E C -0.325 176.271 176.600 -0.007 0.000 1.310 288 E CA 0.477 56.873 56.400 -0.006 0.000 0.709 288 E CB -0.565 29.131 29.700 -0.006 0.000 1.127 288 E HN 0.289 nan 8.360 nan 0.000 0.354 289 I N 1.557 122.123 120.570 -0.007 0.000 2.441 289 I HA 0.120 4.290 4.170 0.000 0.000 0.287 289 I C 0.853 176.964 176.117 -0.010 0.000 1.049 289 I CA 0.081 61.376 61.300 -0.008 0.000 1.381 289 I CB 0.809 38.805 38.000 -0.007 0.000 1.409 289 I HN -0.019 nan 8.210 nan 0.000 0.523 290 D N 6.606 126.999 120.400 -0.012 0.000 2.193 290 D HA 0.489 5.129 4.640 0.000 0.000 0.249 290 D C -0.069 176.222 176.300 -0.015 0.000 1.034 290 D CA -0.106 53.886 54.000 -0.013 0.000 0.902 290 D CB 2.100 42.890 40.800 -0.015 0.000 1.182 290 D HN 0.261 nan 8.370 nan 0.000 0.436 291 I N 1.949 122.510 120.570 -0.015 0.000 2.382 291 I HA 0.224 4.394 4.170 0.000 0.000 0.285 291 I C 0.152 176.257 176.117 -0.019 0.000 1.007 291 I CA -0.534 60.757 61.300 -0.016 0.000 1.142 291 I CB 0.901 38.894 38.000 -0.013 0.000 1.289 291 I HN -0.101 nan 8.210 nan 0.000 0.453 292 K N 4.528 124.913 120.400 -0.024 0.000 2.270 292 K HA 0.605 4.925 4.320 0.000 0.000 0.255 292 K C -0.685 175.898 176.600 -0.027 0.000 0.936 292 K CA -0.708 55.562 56.287 -0.029 0.000 0.809 292 K CB 2.307 34.781 32.500 -0.043 0.000 1.131 292 K HN 0.456 nan 8.250 nan 0.000 0.427 293 S N 0.985 116.675 115.700 -0.018 0.000 2.616 293 S HA 0.427 4.897 4.470 0.000 0.000 0.277 293 S C -0.288 174.319 174.600 0.011 0.000 1.234 293 S CA -0.892 57.308 58.200 -0.001 0.000 1.028 293 S CB 1.431 64.633 63.200 0.002 0.000 0.988 293 S HN 0.284 nan 8.310 nan 0.000 0.522 294 V N 2.659 122.602 119.914 0.047 0.000 2.483 294 V HA 0.448 4.568 4.120 0.000 0.000 0.297 294 V C -1.329 174.889 176.094 0.207 0.000 1.027 294 V CA -0.585 61.768 62.300 0.090 0.000 0.855 294 V CB 1.092 32.940 31.823 0.041 0.000 0.995 294 V HN 0.826 nan 8.190 nan 0.000 0.424 295 F N 6.613 126.610 119.950 0.079 0.000 2.359 295 F HA 0.696 5.223 4.527 0.000 0.000 0.369 295 F C 0.820 176.492 175.800 -0.214 0.000 1.084 295 F CA -0.723 57.227 58.000 -0.085 0.000 1.096 295 F CB -0.006 38.919 39.000 -0.124 0.000 1.335 295 F HN 0.684 nan 8.300 nan 0.000 0.457 296 R N 1.913 121.982 120.500 -0.717 0.000 3.992 296 R HA -0.300 4.040 4.340 0.000 0.000 0.330 296 R C -1.283 174.537 176.300 -0.801 0.000 0.242 296 R CA 2.150 57.639 56.100 -1.018 0.000 1.095 296 R CB -1.328 28.032 30.300 -1.567 0.000 1.002 296 R HN 0.680 nan 8.270 nan 0.000 0.559 297 Y N -3.066 117.008 120.300 -0.376 0.000 2.656 297 Y HA 0.687 5.237 4.550 0.000 0.000 0.334 297 Y C -1.023 174.616 175.900 -0.434 0.000 1.179 297 Y CA -1.511 56.286 58.100 -0.504 0.000 1.050 297 Y CB 1.477 39.902 38.460 -0.058 0.000 1.308 297 Y HN 0.606 nan 8.280 nan 0.000 0.456 298 C N 3.248 122.414 119.300 -0.223 0.000 2.789 298 C HA 0.463 4.923 4.460 0.000 0.000 0.367 298 C C -0.440 174.552 174.990 0.003 0.000 1.062 298 C CA -0.703 58.129 59.018 -0.310 0.000 1.297 298 C CB -0.945 26.559 27.740 -0.393 0.000 1.794 298 C HN 0.946 nan 8.230 nan 0.000 0.474 299 N N 3.293 122.122 118.700 0.215 0.000 2.714 299 N HA -0.151 4.589 4.740 0.000 0.000 0.250 299 N C 0.400 176.025 175.510 0.191 0.000 1.117 299 N CA 1.589 54.785 53.050 0.242 0.000 0.719 299 N CB -0.558 38.043 38.487 0.189 0.000 1.081 299 N HN 0.830 nan 8.380 nan 0.000 0.557 300 D N -0.993 119.534 120.400 0.212 0.000 2.324 300 D HA 0.034 4.674 4.640 0.000 0.000 0.212 300 D C 1.676 178.005 176.300 0.048 0.000 0.984 300 D CA 0.148 54.239 54.000 0.152 0.000 0.885 300 D CB -0.159 40.754 40.800 0.188 0.000 0.996 300 D HN 0.320 nan 8.370 nan 0.000 0.505 301 Y N 1.422 121.635 120.300 -0.144 0.000 2.096 301 Y HA -0.199 4.351 4.550 -0.000 0.000 0.278 301 Y C -0.516 175.215 175.900 -0.282 0.000 1.192 301 Y CA 1.988 59.883 58.100 -0.342 0.000 1.143 301 Y CB -1.530 36.478 38.460 -0.754 0.000 0.963 301 Y HN 0.148 nan 8.280 nan 0.000 0.505 302 P HA -0.187 nan 4.420 nan 0.000 0.218 302 P C 1.460 178.758 177.300 -0.003 0.000 1.149 302 P CA 1.525 64.631 63.100 0.010 0.000 0.817 302 P CB -0.019 31.725 31.700 0.074 0.000 0.785 303 I N -0.553 120.019 120.570 0.003 0.000 2.286 303 I HA -0.124 4.046 4.170 0.000 0.000 0.245 303 I C 2.226 178.307 176.117 -0.061 0.000 1.104 303 I CA 1.397 62.693 61.300 -0.007 0.000 1.397 303 I CB -1.840 36.194 38.000 0.056 0.000 1.072 303 I HN -0.084 nan 8.210 nan 0.000 0.417 304 A N 1.188 123.949 122.820 -0.099 0.000 1.908 304 A HA -0.227 4.093 4.320 0.000 0.000 0.218 304 A C 2.336 179.843 177.584 -0.128 0.000 1.181 304 A CA 1.648 53.596 52.037 -0.148 0.000 0.627 304 A CB -0.961 17.871 19.000 -0.280 0.000 0.818 304 A HN 0.390 nan 8.150 nan 0.000 0.445 305 L N -0.151 121.005 121.223 -0.112 0.000 2.046 305 L HA -0.144 4.196 4.340 0.000 0.000 0.208 305 L C 2.224 179.066 176.870 -0.046 0.000 1.077 305 L CA 2.837 57.640 54.840 -0.061 0.000 0.747 305 L CB -0.630 41.421 42.059 -0.013 0.000 0.896 305 L HN 0.452 nan 8.230 nan 0.000 0.432 306 E N -0.516 119.658 120.200 -0.044 0.000 2.153 306 E HA -0.230 4.120 4.350 0.000 0.000 0.194 306 E C 2.063 178.624 176.600 -0.065 0.000 0.988 306 E CA 1.783 58.158 56.400 -0.043 0.000 0.811 306 E CB -0.281 29.396 29.700 -0.038 0.000 0.746 306 E HN 0.578 nan 8.360 nan 0.000 0.466 307 M N -0.865 118.681 119.600 -0.088 0.000 2.117 307 M HA -0.148 4.332 4.480 0.000 0.000 0.262 307 M C 2.095 178.348 176.300 -0.079 0.000 1.065 307 M CA 1.202 56.441 55.300 -0.102 0.000 1.114 307 M CB -0.103 32.425 32.600 -0.120 0.000 1.361 307 M HN 0.031 nan 8.290 nan 0.000 0.408 308 V N 0.139 120.010 119.914 -0.073 0.000 2.379 308 V HA -0.169 3.951 4.120 0.000 0.000 0.245 308 V C 2.614 178.679 176.094 -0.048 0.000 1.044 308 V CA 1.844 64.107 62.300 -0.062 0.000 1.036 308 V CB -1.211 30.573 31.823 -0.064 0.000 0.664 308 V HN 0.498 nan 8.190 nan 0.000 0.453 309 A N 0.880 123.676 122.820 -0.040 0.000 1.933 309 A HA -0.179 4.141 4.320 0.000 0.000 0.218 309 A C 2.403 179.970 177.584 -0.029 0.000 1.175 309 A CA 2.119 54.139 52.037 -0.028 0.000 0.628 309 A CB -0.609 18.381 19.000 -0.017 0.000 0.814 309 A HN 0.682 nan 8.150 nan 0.000 0.444 310 S N -2.148 113.530 115.700 -0.037 0.000 2.603 310 S HA 0.378 4.848 4.470 0.000 0.000 0.220 310 S C 1.368 175.945 174.600 -0.038 0.000 0.967 310 S CA 1.021 59.200 58.200 -0.036 0.000 0.920 310 S CB -0.195 62.980 63.200 -0.042 0.000 0.773 310 S HN 1.919 nan 8.310 nan 0.000 0.529 311 G N 1.700 110.475 108.800 -0.042 0.000 2.141 311 G HA2 -0.270 3.690 3.960 0.000 0.000 0.242 311 G HA3 -0.270 3.690 3.960 0.000 0.000 0.242 311 G C 0.838 175.710 174.900 -0.047 0.000 0.982 311 G CA 0.238 45.313 45.100 -0.041 0.000 0.662 311 G HN 0.524 nan 8.290 nan 0.000 0.527 312 R N -1.099 119.367 120.500 -0.057 0.000 2.240 312 R HA 0.251 4.591 4.340 0.000 0.000 0.203 312 R C 0.458 176.720 176.300 -0.063 0.000 1.011 312 R CA 1.226 57.288 56.100 -0.064 0.000 1.007 312 R CB 0.194 30.443 30.300 -0.085 0.000 0.911 312 R HN 0.429 nan 8.270 nan 0.000 0.468 313 C N 1.091 120.353 119.300 -0.063 0.000 2.446 313 C HA 0.261 4.721 4.460 0.000 0.000 0.329 313 C C -0.596 174.360 174.990 -0.056 0.000 1.166 313 C CA -1.610 57.373 59.018 -0.060 0.000 1.341 313 C CB 1.108 28.808 27.740 -0.067 0.000 1.970 313 C HN 0.301 nan 8.230 nan 0.000 0.452 314 N N 2.115 120.784 118.700 -0.051 0.000 2.437 314 N HA 0.234 4.974 4.740 0.000 0.000 0.243 314 N C 0.630 176.109 175.510 -0.052 0.000 1.041 314 N CA -0.222 52.797 53.050 -0.051 0.000 0.940 314 N CB 1.288 39.748 38.487 -0.046 0.000 1.133 314 N HN 0.632 nan 8.380 nan 0.000 0.506 315 V N 2.514 122.393 119.914 -0.059 0.000 3.565 315 V HA 0.059 4.179 4.120 0.000 0.000 0.260 315 V C 2.101 178.158 176.094 -0.062 0.000 1.231 315 V CA 0.618 62.883 62.300 -0.059 0.000 1.100 315 V CB -0.501 31.282 31.823 -0.067 0.000 0.807 315 V HN 0.634 nan 8.190 nan 0.000 0.454 316 K N 2.614 122.972 120.400 -0.070 0.000 2.152 316 K HA -0.278 4.042 4.320 0.000 0.000 0.206 316 K C 2.009 178.570 176.600 -0.065 0.000 1.048 316 K CA 2.068 58.307 56.287 -0.080 0.000 0.933 316 K CB -0.608 31.840 32.500 -0.087 0.000 0.721 316 K HN 0.732 nan 8.250 nan 0.000 0.447 317 Q N 0.551 120.319 119.800 -0.054 0.000 2.508 317 Q HA -0.088 4.252 4.340 0.000 0.000 0.214 317 Q C 1.393 177.371 176.000 -0.037 0.000 0.979 317 Q CA 0.617 56.393 55.803 -0.046 0.000 0.911 317 Q CB -0.045 28.669 28.738 -0.040 0.000 0.969 317 Q HN 0.210 nan 8.270 nan 0.000 0.504 318 L N 0.608 121.809 121.223 -0.036 0.000 2.341 318 L HA 0.099 4.439 4.340 0.000 0.000 0.214 318 L C 0.520 177.384 176.870 -0.010 0.000 1.115 318 L CA 0.414 55.241 54.840 -0.021 0.000 0.820 318 L CB 0.214 42.259 42.059 -0.023 0.000 0.944 318 L HN 0.050 nan 8.230 nan 0.000 0.452 319 V N 0.784 120.684 119.914 -0.024 0.000 2.415 319 V HA 0.048 4.168 4.120 0.000 0.000 0.267 319 V C 1.588 177.679 176.094 -0.005 0.000 1.042 319 V CA 0.684 62.979 62.300 -0.009 0.000 1.000 319 V CB 0.208 32.008 31.823 -0.038 0.000 1.015 319 V HN 0.482 nan 8.190 nan 0.000 0.478 320 T N 1.337 115.923 114.554 0.054 0.000 3.031 320 T HA 0.118 4.468 4.350 0.000 0.000 0.254 320 T C 0.500 175.114 174.700 -0.143 0.000 1.060 320 T CA 0.391 62.495 62.100 0.008 0.000 1.135 320 T CB 0.052 69.005 68.868 0.141 0.000 0.896 320 T HN 0.640 nan 8.240 nan 0.000 0.472 321 H N 0.474 119.520 119.070 -0.039 0.000 2.637 321 H HA 0.769 5.325 4.556 0.000 0.000 0.363 321 H C -1.008 174.242 175.328 -0.132 0.000 1.131 321 H CA -0.727 55.252 56.048 -0.115 0.000 1.183 321 H CB 2.061 31.825 29.762 0.003 0.000 1.637 321 H HN 0.084 nan 8.280 nan 0.000 0.531 322 S N 2.275 117.844 115.700 -0.218 0.000 2.521 322 S HA 0.673 5.143 4.470 0.000 0.000 0.295 322 S C -1.247 173.137 174.600 -0.359 0.000 1.098 322 S CA -0.757 57.368 58.200 -0.124 0.000 0.999 322 S CB 0.862 64.023 63.200 -0.065 0.000 1.034 322 S HN 0.368 nan 8.310 nan 0.000 0.483 323 F N 0.543 120.538 119.950 0.074 0.000 2.613 323 F HA 0.517 5.044 4.527 0.000 0.000 0.314 323 F C 0.372 176.194 175.800 0.036 0.000 1.075 323 F CA -0.967 57.066 58.000 0.055 0.000 0.945 323 F CB 1.633 40.665 39.000 0.055 0.000 1.310 323 F HN 0.237 nan 8.300 nan 0.000 0.467 324 K N 0.857 121.390 120.400 0.222 0.000 2.098 324 K HA 0.292 4.612 4.320 0.000 0.000 0.244 324 K C 0.648 177.303 176.600 0.093 0.000 1.014 324 K CA -0.682 55.668 56.287 0.104 0.000 0.917 324 K CB 1.357 33.896 32.500 0.065 0.000 1.072 324 K HN 0.672 nan 8.250 nan 0.000 0.477 325 L N 1.328 122.568 121.223 0.029 0.000 2.079 325 L HA -0.127 4.213 4.340 0.000 0.000 0.210 325 L C 1.825 178.702 176.870 0.012 0.000 1.081 325 L CA 2.010 56.857 54.840 0.011 0.000 0.752 325 L CB -0.685 41.361 42.059 -0.022 0.000 0.896 325 L HN 0.748 nan 8.230 nan 0.000 0.433 326 E N -0.581 119.630 120.200 0.019 0.000 2.209 326 E HA -0.221 4.129 4.350 0.000 0.000 0.196 326 E C 1.660 178.269 176.600 0.015 0.000 0.993 326 E CA 1.016 57.424 56.400 0.014 0.000 0.819 326 E CB -0.198 29.515 29.700 0.020 0.000 0.745 326 E HN 0.500 nan 8.360 nan 0.000 0.477 327 Q N -0.617 119.211 119.800 0.047 0.000 2.212 327 Q HA 0.168 4.508 4.340 0.000 0.000 0.213 327 Q C 1.019 176.962 176.000 -0.095 0.000 0.874 327 Q CA 0.175 55.995 55.803 0.028 0.000 0.965 327 Q CB 0.196 29.045 28.738 0.185 0.000 1.074 327 Q HN 0.118 nan 8.270 nan 0.000 0.473 328 T N -0.958 113.556 114.554 -0.067 0.000 2.653 328 T HA -0.189 4.161 4.350 0.000 0.000 0.268 328 T C 1.731 176.351 174.700 -0.133 0.000 1.035 328 T CA 1.687 63.743 62.100 -0.072 0.000 1.154 328 T CB -0.127 68.696 68.868 -0.074 0.000 0.862 328 T HN 0.173 nan 8.240 nan 0.000 0.441 329 V N 1.704 121.503 119.914 -0.191 0.000 2.407 329 V HA -0.177 3.943 4.120 0.000 0.000 0.248 329 V C 2.830 178.821 176.094 -0.171 0.000 1.055 329 V CA 2.296 64.469 62.300 -0.211 0.000 1.049 329 V CB -1.348 30.389 31.823 -0.143 0.000 0.662 329 V HN 0.774 nan 8.190 nan 0.000 0.455 330 D N -0.261 119.995 120.400 -0.240 0.000 2.144 330 D HA -0.073 4.567 4.640 0.000 0.000 0.200 330 D C 2.191 178.068 176.300 -0.705 0.000 0.978 330 D CA 1.624 55.421 54.000 -0.339 0.000 0.833 330 D CB -0.373 40.264 40.800 -0.272 0.000 0.961 330 D HN 0.562 nan 8.370 nan 0.000 0.470 331 A N -0.275 121.946 122.820 -0.998 0.000 1.865 331 A HA 0.120 4.440 4.320 0.000 0.000 0.217 331 A C 2.052 179.417 177.584 -0.366 0.000 1.191 331 A CA 1.647 53.079 52.037 -1.008 0.000 0.623 331 A CB -0.811 17.887 19.000 -0.502 0.000 0.826 331 A HN 0.431 nan 8.150 nan 0.000 0.444 332 F N 0.177 119.900 119.950 -0.377 0.000 2.161 332 F HA -0.131 4.396 4.527 0.000 0.000 0.300 332 F C 2.539 178.267 175.800 -0.120 0.000 1.089 332 F CA 1.578 59.424 58.000 -0.256 0.000 1.282 332 F CB -0.277 38.429 39.000 -0.490 0.000 1.010 332 F HN 0.214 nan 8.300 nan 0.000 0.485 333 E N 0.197 120.423 120.200 0.044 0.000 2.051 333 E HA -0.174 4.176 4.350 0.000 0.000 0.192 333 E C 2.441 179.038 176.600 -0.006 0.000 0.991 333 E CA 1.159 57.596 56.400 0.061 0.000 0.799 333 E CB -0.543 29.178 29.700 0.035 0.000 0.748 333 E HN 0.291 nan 8.360 nan 0.000 0.449 334 A N 1.094 123.866 122.820 -0.079 0.000 1.940 334 A HA -0.150 4.170 4.320 0.000 0.000 0.219 334 A C 2.371 179.876 177.584 -0.131 0.000 1.176 334 A CA 2.274 54.252 52.037 -0.100 0.000 0.631 334 A CB -0.537 18.414 19.000 -0.082 0.000 0.814 334 A HN 0.294 nan 8.150 nan 0.000 0.446 335 A N -0.719 122.022 122.820 -0.131 0.000 1.929 335 A HA -0.078 4.242 4.320 0.000 0.000 0.216 335 A C 2.242 179.799 177.584 -0.044 0.000 1.176 335 A CA 1.440 53.404 52.037 -0.122 0.000 0.628 335 A CB -0.450 18.418 19.000 -0.221 0.000 0.816 335 A HN 0.528 nan 8.150 nan 0.000 0.444 336 R N -0.213 120.296 120.500 0.014 0.000 2.081 336 R HA -0.167 4.173 4.340 0.000 0.000 0.235 336 R C 2.469 178.787 176.300 0.030 0.000 1.131 336 R CA 2.014 58.151 56.100 0.060 0.000 0.960 336 R CB -0.325 30.052 30.300 0.128 0.000 0.856 336 R HN 0.456 nan 8.270 nan 0.000 0.436 337 K N 0.741 121.151 120.400 0.016 0.000 2.097 337 K HA -0.075 4.245 4.320 0.000 0.000 0.206 337 K C 1.101 177.706 176.600 0.009 0.000 1.049 337 K CA 1.600 57.895 56.287 0.013 0.000 0.933 337 K CB -0.683 31.825 32.500 0.013 0.000 0.717 337 K HN 0.197 nan 8.250 nan 0.000 0.442 338 K N -0.868 119.529 120.400 -0.005 0.000 3.419 338 K HA -0.083 4.237 4.320 0.000 0.000 0.272 338 K C 0.229 176.837 176.600 0.014 0.000 0.973 338 K CA 0.382 56.669 56.287 0.000 0.000 0.749 338 K CB -3.284 29.223 32.500 0.011 0.000 1.403 338 K HN 1.371 nan 8.250 nan 0.000 0.456 339 A N 0.449 123.281 122.820 0.020 0.000 2.366 339 A HA 0.381 4.701 4.320 0.000 0.000 0.249 339 A C 1.441 179.052 177.584 0.046 0.000 1.084 339 A CA 0.088 52.149 52.037 0.039 0.000 0.794 339 A CB 0.290 19.326 19.000 0.059 0.000 1.034 339 A HN 0.442 nan 8.150 nan 0.000 0.491 340 D N 0.818 121.242 120.400 0.041 0.000 2.190 340 D HA -0.178 4.462 4.640 0.000 0.000 0.200 340 D C 1.329 177.657 176.300 0.046 0.000 0.992 340 D CA 1.822 55.844 54.000 0.036 0.000 0.854 340 D CB -0.041 40.775 40.800 0.027 0.000 0.936 340 D HN 0.758 nan 8.370 nan 0.000 0.462 341 N N 0.328 119.068 118.700 0.067 0.000 2.398 341 N HA -0.079 4.661 4.740 0.000 0.000 0.188 341 N C -0.331 175.270 175.510 0.150 0.000 1.122 341 N CA 0.249 53.347 53.050 0.081 0.000 0.866 341 N CB 0.009 38.540 38.487 0.072 0.000 0.970 341 N HN -0.150 nan 8.380 nan 0.000 0.462 342 T N 1.349 115.993 114.554 0.150 0.000 2.744 342 T HA 0.450 4.800 4.350 0.000 0.000 0.291 342 T C 1.073 175.825 174.700 0.087 0.000 0.957 342 T CA -0.521 61.678 62.100 0.165 0.000 1.002 342 T CB 1.608 70.495 68.868 0.032 0.000 0.919 342 T HN 0.024 nan 8.240 nan 0.000 0.468 343 I N 1.171 121.801 120.570 0.100 0.000 4.398 343 I HA 0.360 4.530 4.170 0.000 0.000 0.240 343 I C 0.347 176.489 176.117 0.042 0.000 1.053 343 I CA -0.422 60.909 61.300 0.052 0.000 1.750 343 I CB 0.297 38.320 38.000 0.038 0.000 1.561 343 I HN 0.280 nan 8.210 nan 0.000 0.454 344 K N 1.460 121.891 120.400 0.051 0.000 2.274 344 K HA 0.480 4.800 4.320 0.000 0.000 0.262 344 K C -1.306 175.335 176.600 0.068 0.000 0.961 344 K CA -0.352 55.956 56.287 0.034 0.000 0.833 344 K CB 1.600 34.108 32.500 0.013 0.000 1.102 344 K HN -0.035 nan 8.250 nan 0.000 0.436 345 V N 5.542 125.482 119.914 0.043 0.000 2.407 345 V HA 0.475 4.595 4.120 0.000 0.000 0.278 345 V C -0.332 175.814 176.094 0.087 0.000 1.037 345 V CA -0.695 61.667 62.300 0.103 0.000 0.900 345 V CB 1.042 32.891 31.823 0.043 0.000 0.983 345 V HN 0.869 nan 8.190 nan 0.000 0.459 346 M N 6.717 126.408 119.600 0.151 0.000 2.383 346 M HA 0.635 5.115 4.480 0.000 0.000 0.325 346 M C -1.110 175.320 176.300 0.217 0.000 1.092 346 M CA -0.123 55.264 55.300 0.144 0.000 0.961 346 M CB 1.546 34.215 32.600 0.114 0.000 1.672 346 M HN 0.495 nan 8.290 nan 0.000 0.438 347 I N 3.802 124.480 120.570 0.180 0.000 2.362 347 I HA 0.403 4.573 4.170 0.000 0.000 0.289 347 I C -0.379 175.789 176.117 0.085 0.000 0.994 347 I CA -0.748 60.647 61.300 0.158 0.000 1.158 347 I CB 1.713 39.774 38.000 0.103 0.000 1.315 347 I HN 0.789 nan 8.210 nan 0.000 0.451 348 S N 3.659 119.374 115.700 0.024 0.000 2.525 348 S HA 0.285 4.755 4.470 0.000 0.000 0.278 348 S C 0.322 174.786 174.600 -0.227 0.000 1.234 348 S CA -0.748 57.291 58.200 -0.268 0.000 1.058 348 S CB 1.550 64.600 63.200 -0.249 0.000 0.983 348 S HN 0.744 nan 8.310 nan 0.000 0.495 349 C N 1.426 120.530 119.300 -0.326 0.000 3.065 349 C HA 0.334 4.794 4.460 0.000 0.000 0.285 349 C C 1.197 176.061 174.990 -0.210 0.000 1.257 349 C CA -0.391 58.495 59.018 -0.220 0.000 1.691 349 C CB -0.968 26.647 27.740 -0.210 0.000 2.089 349 C HN 0.819 nan 8.230 nan 0.000 0.630 350 R N 2.058 122.413 120.500 -0.242 0.000 2.401 350 R HA 0.443 4.783 4.340 0.000 0.000 0.299 350 R C 0.725 176.958 176.300 -0.111 0.000 1.064 350 R CA 0.229 56.223 56.100 -0.175 0.000 1.000 350 R CB 0.308 30.511 30.300 -0.162 0.000 0.973 350 R HN 0.589 nan 8.270 nan 0.000 0.438 351 Q N 0.000 119.751 119.800 -0.082 0.000 2.315 351 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 351 Q CA 0.000 55.778 55.803 -0.042 0.000 1.022 351 Q CB 0.000 28.727 28.738 -0.018 0.000 1.108 351 Q HN 0.000 nan 8.270 nan 0.000 0.481