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 1gc2_1_D DATA FIRST_RESID 7 DATA SEQUENCE LPGFATRAIH HGYDPQDHGG ALVPPVYQTA TFTFXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXSNPT LNLLEARMAS LEGGEAGLAL ASGMGAITST LWTLLRPGDE DATA SEQUENCE VLLGNTLYGC TFAFLHHGIG EFGVKLRHVD MADLQALEAA MTPATRVIYF DATA SEQUENCE ESPANPNMHM ADIAGVAKIA RKHGATVVVD NTYCTPYLQR PLELGADLVV DATA SEQUENCE HSATXYLSGH GDITAGIVVG SQALVDRIRL QGLKDMTGAV LSPHDAALLM DATA SEQUENCE RGIKTLNLRM DRHCANAQVL AEFLARQPQV ELIHYPGLAS FPQYTLARQQ DATA SEQUENCE MSQPGGMIAF ELKGGIGAGR RFMNALQLFS RAVSLGDAES LAQHPASMTH DATA SEQUENCE SSYTPEERAH YGISEGLVRL SVGLEDIDDL LADVQQALKA SA 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 7 L HA 0.000 nan 4.340 nan 0.000 0.249 7 L C 0.000 176.893 176.870 0.039 0.000 1.165 7 L CA 0.000 54.859 54.840 0.031 0.000 0.813 7 L CB 0.000 42.077 42.059 0.029 0.000 0.961 8 P HA 0.292 nan 4.420 nan 0.000 0.267 8 P C 0.345 177.686 177.300 0.068 0.000 1.200 8 P CA -0.004 63.128 63.100 0.052 0.000 0.772 8 P CB 0.792 32.525 31.700 0.056 0.000 0.855 9 G N 0.450 109.302 108.800 0.087 0.000 2.636 9 G HA2 0.039 3.995 3.960 -0.007 0.000 0.246 9 G HA3 0.039 3.995 3.960 -0.007 0.000 0.246 9 G C 0.474 175.473 174.900 0.166 0.000 1.216 9 G CA -0.634 44.544 45.100 0.131 0.000 0.854 9 G HN 0.495 nan 8.290 nan 0.000 0.572 10 F N 1.743 121.738 119.950 0.076 0.000 2.065 10 F HA -0.206 4.317 4.527 -0.007 0.000 0.298 10 F C 2.794 178.638 175.800 0.075 0.000 1.112 10 F CA 2.706 60.759 58.000 0.089 0.000 1.212 10 F CB -0.203 38.895 39.000 0.163 0.000 0.975 10 F HN 0.413 nan 8.300 nan 0.000 0.476 11 A N -0.786 122.228 122.820 0.324 0.000 1.908 11 A HA -0.216 4.100 4.320 -0.007 0.000 0.218 11 A C 2.158 179.794 177.584 0.086 0.000 1.181 11 A CA 2.399 54.541 52.037 0.176 0.000 0.627 11 A CB -1.441 17.651 19.000 0.153 0.000 0.818 11 A HN 0.474 nan 8.150 nan 0.000 0.445 12 T N -0.372 114.250 114.554 0.113 0.000 2.708 12 T HA -0.141 4.205 4.350 -0.007 0.000 0.266 12 T C 2.065 176.849 174.700 0.140 0.000 1.037 12 T CA 1.580 63.775 62.100 0.158 0.000 1.146 12 T CB -0.234 68.715 68.868 0.136 0.000 0.865 12 T HN 0.531 nan 8.240 nan 0.000 0.435 13 R N 1.009 121.533 120.500 0.039 0.000 2.092 13 R HA 0.100 4.436 4.340 -0.007 0.000 0.231 13 R C 2.767 179.028 176.300 -0.065 0.000 1.119 13 R CA 1.142 57.243 56.100 0.003 0.000 0.970 13 R CB -0.433 29.795 30.300 -0.120 0.000 0.864 13 R HN 0.344 nan 8.270 nan 0.000 0.440 14 A N 0.597 123.300 122.820 -0.194 0.000 2.125 14 A HA -0.090 4.226 4.320 -0.007 0.000 0.219 14 A C 1.923 179.437 177.584 -0.117 0.000 1.156 14 A CA 1.146 53.061 52.037 -0.203 0.000 0.671 14 A CB -0.255 18.608 19.000 -0.228 0.000 0.794 14 A HN 0.216 nan 8.150 nan 0.000 0.459 15 I N -2.822 117.685 120.570 -0.106 0.000 3.339 15 I HA 0.046 4.212 4.170 -0.007 0.000 0.285 15 I C 1.960 177.883 176.117 -0.323 0.000 1.201 15 I CA 0.453 61.616 61.300 -0.227 0.000 1.434 15 I CB 0.007 37.832 38.000 -0.293 0.000 1.152 15 I HN 0.329 nan 8.210 nan 0.000 0.443 16 H N -1.732 117.356 119.070 0.030 0.000 2.927 16 H HA 0.153 4.705 4.556 -0.007 0.000 0.255 16 H C 0.271 175.641 175.328 0.069 0.000 0.974 16 H CA -0.175 55.909 56.048 0.060 0.000 1.199 16 H CB 0.024 29.817 29.762 0.051 0.000 1.447 16 H HN 0.188 nan 8.280 nan 0.000 0.467 17 H N 1.025 120.154 119.070 0.099 0.000 3.195 17 H HA 0.084 4.636 4.556 -0.007 0.000 0.302 17 H C 1.339 176.706 175.328 0.064 0.000 0.950 17 H CA 1.627 57.708 56.048 0.054 0.000 1.398 17 H CB -0.003 29.754 29.762 -0.008 0.000 1.377 17 H HN 0.693 nan 8.280 nan 0.000 0.572 18 G N 3.154 111.579 108.800 -0.625 0.000 2.179 18 G HA2 -0.299 3.657 3.960 -0.007 0.000 0.260 18 G HA3 -0.299 3.657 3.960 -0.007 0.000 0.260 18 G C -0.360 174.519 174.900 -0.035 0.000 0.977 18 G CA 0.456 45.336 45.100 -0.366 0.000 0.641 18 G HN 0.797 nan 8.290 nan 0.000 0.533 19 Y N 0.769 120.999 120.300 -0.116 0.000 2.421 19 Y HA 0.606 5.151 4.550 -0.007 0.000 0.339 19 Y C -1.554 174.342 175.900 -0.006 0.000 0.996 19 Y CA -1.411 56.652 58.100 -0.061 0.000 1.046 19 Y CB 2.264 40.675 38.460 -0.081 0.000 1.226 19 Y HN 0.062 nan 8.280 nan 0.000 0.445 20 D N 7.596 127.580 120.400 -0.693 0.000 2.620 20 D HA 0.374 5.010 4.640 -0.007 0.000 0.252 20 D C -2.361 173.491 176.300 -0.746 0.000 1.207 20 D CA -2.457 51.248 54.000 -0.491 0.000 0.884 20 D CB 2.843 43.505 40.800 -0.230 0.000 1.262 20 D HN 0.279 nan 8.370 nan 0.000 0.552 21 P HA -0.172 nan 4.420 nan 0.000 0.216 21 P C 1.150 178.395 177.300 -0.090 0.000 1.150 21 P CA 1.372 64.338 63.100 -0.224 0.000 0.843 21 P CB 0.328 32.039 31.700 0.019 0.000 0.787 22 Q N -0.635 119.108 119.800 -0.094 0.000 2.197 22 Q HA -0.188 4.148 4.340 -0.007 0.000 0.207 22 Q C 0.969 176.945 176.000 -0.041 0.000 0.984 22 Q CA 1.304 57.077 55.803 -0.049 0.000 0.869 22 Q CB -0.575 28.130 28.738 -0.055 0.000 0.906 22 Q HN 0.423 nan 8.270 nan 0.000 0.426 23 D N -0.815 119.554 120.400 -0.052 0.000 2.328 23 D HA -0.008 4.628 4.640 -0.007 0.000 0.226 23 D C -0.040 176.165 176.300 -0.157 0.000 1.066 23 D CA 0.598 54.559 54.000 -0.066 0.000 0.861 23 D CB 0.227 40.997 40.800 -0.049 0.000 0.912 23 D HN 0.339 nan 8.370 nan 0.000 0.521 24 H N -1.103 117.957 119.070 -0.016 0.000 2.924 24 H HA 0.349 4.901 4.556 -0.007 0.000 0.229 24 H C 1.142 176.511 175.328 0.068 0.000 1.345 24 H CA -0.126 55.972 56.048 0.083 0.000 1.044 24 H CB 0.732 30.627 29.762 0.221 0.000 2.221 24 H HN 0.030 nan 8.280 nan 0.000 0.574 25 G N 0.150 109.001 108.800 0.086 0.000 2.166 25 G HA2 -0.204 3.752 3.960 -0.007 0.000 0.260 25 G HA3 -0.204 3.752 3.960 -0.007 0.000 0.260 25 G C 1.304 176.244 174.900 0.067 0.000 0.986 25 G CA 0.768 45.905 45.100 0.062 0.000 0.683 25 G HN 1.324 nan 8.290 nan 0.000 0.527 26 G N -1.622 107.225 108.800 0.079 0.000 2.175 26 G HA2 0.197 4.152 3.960 -0.007 0.000 0.244 26 G HA3 0.197 4.152 3.960 -0.007 0.000 0.244 26 G C 0.843 175.805 174.900 0.103 0.000 0.982 26 G CA 1.079 46.219 45.100 0.068 0.000 0.641 26 G HN 2.303 nan 8.290 nan 0.000 0.527 27 A N 0.316 123.227 122.820 0.152 0.000 2.537 27 A HA 0.590 4.906 4.320 -0.007 0.000 0.260 27 A C 1.590 179.302 177.584 0.213 0.000 1.082 27 A CA 0.781 52.913 52.037 0.158 0.000 0.765 27 A CB 0.097 19.201 19.000 0.173 0.000 1.019 27 A HN 0.839 nan 8.150 nan 0.000 0.507 28 L N 3.026 124.330 121.223 0.135 0.000 2.046 28 L HA -0.090 4.245 4.340 -0.007 0.000 0.208 28 L C 0.482 177.415 176.870 0.105 0.000 1.077 28 L CA 0.964 55.891 54.840 0.143 0.000 0.747 28 L CB -0.090 42.012 42.059 0.072 0.000 0.896 28 L HN 0.526 nan 8.230 nan 0.000 0.432 29 V N 1.081 120.991 119.914 -0.007 0.000 2.394 29 V HA 0.254 4.370 4.120 -0.007 0.000 0.282 29 V C -2.024 173.921 176.094 -0.248 0.000 1.031 29 V CA -1.720 60.482 62.300 -0.163 0.000 0.881 29 V CB 1.121 32.870 31.823 -0.124 0.000 0.982 29 V HN 0.056 nan 8.190 nan 0.000 0.451 30 P HA 0.143 nan 4.420 nan 0.000 0.265 30 P C -2.468 174.710 177.300 -0.203 0.000 1.193 30 P CA -0.796 61.953 63.100 -0.584 0.000 0.765 30 P CB -0.072 31.054 31.700 -0.957 0.000 0.823 31 P HA 0.039 nan 4.420 nan 0.000 0.269 31 P C -0.408 176.862 177.300 -0.051 0.000 1.215 31 P CA -0.002 63.063 63.100 -0.058 0.000 0.780 31 P CB 0.489 32.153 31.700 -0.059 0.000 0.898 32 V N 3.522 123.385 119.914 -0.085 0.000 2.385 32 V HA 0.046 4.162 4.120 -0.007 0.000 0.269 32 V C 0.074 176.132 176.094 -0.060 0.000 1.043 32 V CA -0.236 62.055 62.300 -0.016 0.000 0.906 32 V CB -0.557 31.255 31.823 -0.019 0.000 0.995 32 V HN 0.378 nan 8.190 nan 0.000 0.467 33 Y N 3.367 123.693 120.300 0.044 0.000 2.623 33 Y HA 0.259 4.804 4.550 -0.007 0.000 0.341 33 Y C 1.011 176.925 175.900 0.024 0.000 1.292 33 Y CA -0.188 57.945 58.100 0.055 0.000 1.840 33 Y CB 0.046 38.607 38.460 0.167 0.000 1.865 33 Y HN 0.632 nan 8.280 nan 0.000 0.440 34 Q N 2.173 121.999 119.800 0.043 0.000 2.844 34 Q HA 0.178 4.514 4.340 -0.007 0.000 0.235 34 Q C -0.491 175.495 176.000 -0.025 0.000 1.336 34 Q CA 0.023 55.845 55.803 0.030 0.000 1.026 34 Q CB 0.167 28.914 28.738 0.015 0.000 1.513 34 Q HN 0.426 nan 8.270 nan 0.000 0.577 35 T N 0.323 114.858 114.554 -0.033 0.000 2.952 35 T HA 0.643 4.989 4.350 -0.007 0.000 0.305 35 T C 0.375 175.019 174.700 -0.093 0.000 1.064 35 T CA 0.059 62.078 62.100 -0.136 0.000 1.008 35 T CB 1.190 69.856 68.868 -0.337 0.000 1.078 35 T HN 0.384 nan 8.240 nan 0.000 0.459 36 A N 3.356 126.135 122.820 -0.068 0.000 1.968 36 A HA 0.330 4.645 4.320 -0.007 0.000 0.217 36 A C 1.255 178.850 177.584 0.019 0.000 1.169 36 A CA 1.600 53.634 52.037 -0.005 0.000 0.638 36 A CB -0.516 18.482 19.000 -0.003 0.000 0.812 36 A HN 1.101 nan 8.150 nan 0.000 0.446 37 T N -4.803 109.708 114.554 -0.072 0.000 2.841 37 T HA 0.689 5.035 4.350 -0.007 0.000 0.296 37 T C -0.863 173.714 174.700 -0.204 0.000 1.166 37 T CA -0.782 61.323 62.100 0.008 0.000 1.007 37 T CB 1.307 70.193 68.868 0.031 0.000 1.253 37 T HN 0.027 nan 8.240 nan 0.000 0.511 38 F N 0.615 120.504 119.950 -0.102 0.000 2.579 38 F HA 0.754 5.277 4.527 -0.007 0.000 0.324 38 F C 1.084 176.689 175.800 -0.326 0.000 1.058 38 F CA -0.623 57.268 58.000 -0.180 0.000 0.944 38 F CB 2.389 41.258 39.000 -0.217 0.000 1.245 38 F HN 1.036 nan 8.300 nan 0.000 0.477 39 T N -2.009 112.441 114.554 -0.174 0.000 2.844 39 T HA 0.805 5.151 4.350 -0.007 0.000 0.274 39 T C -0.837 173.534 174.700 -0.548 0.000 0.991 39 T CA -0.526 61.412 62.100 -0.270 0.000 0.983 39 T CB 1.320 70.163 68.868 -0.041 0.000 1.310 39 T HN 0.265 nan 8.240 nan 0.000 0.596 64 N N 2.297 120.850 118.700 -0.244 0.000 2.442 64 N HA 0.309 5.044 4.740 -0.007 0.000 0.265 64 N C -1.801 173.612 175.510 -0.163 0.000 1.138 64 N CA -1.632 51.350 53.050 -0.113 0.000 0.956 64 N CB 1.204 39.764 38.487 0.122 0.000 1.067 64 N HN 0.341 nan 8.380 nan 0.000 0.474 65 P HA -0.069 nan 4.420 nan 0.000 0.218 65 P C 0.971 178.215 177.300 -0.093 0.000 1.148 65 P CA 1.343 64.273 63.100 -0.283 0.000 0.822 65 P CB 0.344 31.674 31.700 -0.617 0.000 0.784 66 T N -0.625 113.932 114.554 0.006 0.000 2.770 66 T HA -0.047 4.299 4.350 -0.007 0.000 0.263 66 T C 1.729 176.437 174.700 0.013 0.000 1.039 66 T CA 0.975 63.109 62.100 0.057 0.000 1.142 66 T CB -0.824 68.124 68.868 0.133 0.000 0.868 66 T HN 0.059 nan 8.240 nan 0.000 0.435 67 L N 1.177 122.411 121.223 0.018 0.000 2.056 67 L HA -0.100 4.236 4.340 -0.007 0.000 0.207 67 L C 2.547 179.413 176.870 -0.008 0.000 1.078 67 L CA 0.929 55.774 54.840 0.008 0.000 0.749 67 L CB -0.602 41.467 42.059 0.018 0.000 0.901 67 L HN 0.216 nan 8.230 nan 0.000 0.433 68 N N 0.210 118.893 118.700 -0.028 0.000 2.120 68 N HA -0.198 4.538 4.740 -0.007 0.000 0.188 68 N C 1.886 177.390 175.510 -0.010 0.000 1.024 68 N CA 1.116 54.149 53.050 -0.028 0.000 0.852 68 N CB -0.332 38.121 38.487 -0.057 0.000 1.003 68 N HN 0.292 nan 8.380 nan 0.000 0.424 69 L N 0.484 121.699 121.223 -0.013 0.000 2.046 69 L HA -0.136 4.199 4.340 -0.007 0.000 0.208 69 L C 2.170 179.040 176.870 0.000 0.000 1.077 69 L CA 1.002 55.838 54.840 -0.006 0.000 0.747 69 L CB -0.238 41.803 42.059 -0.030 0.000 0.896 69 L HN 0.130 nan 8.230 nan 0.000 0.432 70 L N 0.105 121.320 121.223 -0.012 0.000 2.017 70 L HA -0.239 4.097 4.340 -0.007 0.000 0.208 70 L C 2.258 179.130 176.870 0.003 0.000 1.073 70 L CA 1.839 56.671 54.840 -0.013 0.000 0.745 70 L CB -0.557 41.491 42.059 -0.017 0.000 0.894 70 L HN 0.246 nan 8.230 nan 0.000 0.432 71 E N -0.159 120.047 120.200 0.010 0.000 2.051 71 E HA -0.202 4.143 4.350 -0.007 0.000 0.192 71 E C 2.204 178.826 176.600 0.037 0.000 0.991 71 E CA 1.225 57.636 56.400 0.020 0.000 0.799 71 E CB -0.395 29.314 29.700 0.016 0.000 0.748 71 E HN 0.676 nan 8.360 nan 0.000 0.449 72 A N 1.342 124.196 122.820 0.057 0.000 1.902 72 A HA -0.207 4.108 4.320 -0.007 0.000 0.217 72 A C 2.108 179.808 177.584 0.193 0.000 1.181 72 A CA 1.593 53.703 52.037 0.122 0.000 0.623 72 A CB -0.413 18.653 19.000 0.111 0.000 0.818 72 A HN 0.065 nan 8.150 nan 0.000 0.443 73 R N -1.500 119.095 120.500 0.158 0.000 2.075 73 R HA -0.051 4.285 4.340 -0.007 0.000 0.232 73 R C 2.100 178.378 176.300 -0.035 0.000 1.126 73 R CA 1.500 57.670 56.100 0.117 0.000 0.963 73 R CB -0.225 30.108 30.300 0.054 0.000 0.858 73 R HN 0.373 nan 8.270 nan 0.000 0.435 74 M N 0.019 119.604 119.600 -0.026 0.000 2.213 74 M HA -0.058 4.418 4.480 -0.007 0.000 0.263 74 M C 2.283 178.563 176.300 -0.033 0.000 1.062 74 M CA 1.503 56.775 55.300 -0.046 0.000 1.105 74 M CB -0.845 31.737 32.600 -0.030 0.000 1.385 74 M HN 0.281 nan 8.290 nan 0.000 0.417 75 A N -0.811 121.999 122.820 -0.017 0.000 1.902 75 A HA -0.147 4.169 4.320 -0.007 0.000 0.217 75 A C 2.466 180.007 177.584 -0.071 0.000 1.181 75 A CA 2.177 54.206 52.037 -0.014 0.000 0.623 75 A CB -0.880 18.126 19.000 0.011 0.000 0.818 75 A HN 0.489 nan 8.150 nan 0.000 0.443 76 S N -0.796 114.795 115.700 -0.182 0.000 2.356 76 S HA -0.124 4.342 4.470 -0.007 0.000 0.223 76 S C 1.881 176.353 174.600 -0.214 0.000 1.032 76 S CA 1.562 59.562 58.200 -0.333 0.000 1.005 76 S CB -0.387 62.308 63.200 -0.841 0.000 0.867 76 S HN 0.281 nan 8.310 nan 0.000 0.449 77 L N 1.587 122.686 121.223 -0.207 0.000 2.046 77 L HA 0.106 4.442 4.340 -0.007 0.000 0.208 77 L C 2.497 179.419 176.870 0.086 0.000 1.077 77 L CA 1.801 56.547 54.840 -0.157 0.000 0.747 77 L CB -1.102 40.811 42.059 -0.244 0.000 0.896 77 L HN 0.322 nan 8.230 nan 0.000 0.432 78 E N -0.549 119.686 120.200 0.059 0.000 2.435 78 E HA 0.117 4.463 4.350 -0.007 0.000 0.195 78 E C 1.314 177.954 176.600 0.066 0.000 1.029 78 E CA 0.604 57.067 56.400 0.105 0.000 0.865 78 E CB -0.122 29.648 29.700 0.117 0.000 0.833 78 E HN 0.371 nan 8.360 nan 0.000 0.510 79 G N -0.524 108.291 108.800 0.025 0.000 2.160 79 G HA2 -0.200 3.756 3.960 -0.007 0.000 0.244 79 G HA3 -0.200 3.756 3.960 -0.007 0.000 0.244 79 G C 0.419 175.326 174.900 0.012 0.000 1.022 79 G CA 0.180 45.287 45.100 0.012 0.000 0.741 79 G HN 0.573 nan 8.290 nan 0.000 0.508 80 G N -1.500 107.307 108.800 0.011 0.000 2.552 80 G HA2 0.659 4.615 3.960 -0.007 0.000 0.324 80 G HA3 0.659 4.615 3.960 -0.007 0.000 0.324 80 G C 0.546 175.454 174.900 0.013 0.000 1.217 80 G CA 0.245 45.355 45.100 0.017 0.000 0.989 80 G HN 0.244 nan 8.290 nan 0.000 0.490 81 E N -0.544 119.667 120.200 0.019 0.000 2.076 81 E HA 0.226 4.572 4.350 -0.007 0.000 0.190 81 E C 1.042 177.657 176.600 0.026 0.000 0.979 81 E CA 1.006 57.419 56.400 0.021 0.000 0.807 81 E CB 0.222 29.935 29.700 0.021 0.000 0.761 81 E HN 0.476 nan 8.360 nan 0.000 0.454 82 A N 0.382 123.218 122.820 0.026 0.000 2.515 82 A HA 0.710 5.026 4.320 -0.007 0.000 0.296 82 A C -0.442 177.160 177.584 0.031 0.000 1.094 82 A CA -0.210 51.843 52.037 0.028 0.000 0.718 82 A CB 1.993 21.008 19.000 0.024 0.000 1.307 82 A HN 0.145 nan 8.150 nan 0.000 0.408 83 G N -0.388 108.431 108.800 0.031 0.000 2.533 83 G HA2 0.636 4.592 3.960 -0.007 0.000 0.304 83 G HA3 0.636 4.592 3.960 -0.007 0.000 0.304 83 G C -1.616 173.302 174.900 0.030 0.000 1.263 83 G CA -0.513 44.608 45.100 0.034 0.000 0.964 83 G HN 0.837 nan 8.290 nan 0.000 0.479 84 L N 0.555 121.799 121.223 0.034 0.000 2.464 84 L HA 0.732 5.067 4.340 -0.007 0.000 0.266 84 L C -0.408 176.482 176.870 0.033 0.000 0.965 84 L CA -0.993 53.865 54.840 0.030 0.000 0.833 84 L CB 2.044 44.122 42.059 0.032 0.000 1.296 84 L HN 0.735 nan 8.230 nan 0.000 0.405 85 A N 5.029 127.865 122.820 0.027 0.000 2.304 85 A HA 0.828 5.143 4.320 -0.007 0.000 0.323 85 A C -1.218 176.383 177.584 0.029 0.000 1.195 85 A CA -0.379 51.674 52.037 0.027 0.000 0.826 85 A CB 1.195 20.207 19.000 0.021 0.000 1.184 85 A HN 0.539 nan 8.150 nan 0.000 0.496 86 L N 0.968 122.210 121.223 0.031 0.000 2.303 86 L HA 0.661 4.997 4.340 -0.007 0.000 0.256 86 L C 1.493 178.381 176.870 0.030 0.000 1.034 86 L CA -0.096 54.762 54.840 0.029 0.000 0.832 86 L CB 1.426 43.501 42.059 0.027 0.000 1.403 86 L HN 0.739 nan 8.230 nan 0.000 0.419 87 A N 0.101 122.938 122.820 0.028 0.000 2.076 87 A HA 0.131 4.447 4.320 -0.007 0.000 0.220 87 A C 0.770 178.372 177.584 0.029 0.000 1.160 87 A CA 1.701 53.756 52.037 0.030 0.000 0.653 87 A CB -0.601 18.416 19.000 0.029 0.000 0.801 87 A HN 0.808 nan 8.150 nan 0.000 0.455 88 S N -5.302 110.413 115.700 0.025 0.000 2.636 88 S HA 0.500 4.965 4.470 -0.007 0.000 0.266 88 S C 0.918 175.528 174.600 0.016 0.000 1.147 88 S CA 0.084 58.298 58.200 0.023 0.000 0.815 88 S CB 0.668 63.883 63.200 0.026 0.000 1.119 88 S HN 0.815 nan 8.310 nan 0.000 0.470 89 G N 0.735 109.540 108.800 0.009 0.000 2.421 89 G HA2 -0.105 3.851 3.960 -0.007 0.000 0.216 89 G HA3 -0.105 3.851 3.960 -0.007 0.000 0.216 89 G C 1.188 176.080 174.900 -0.013 0.000 1.171 89 G CA 1.185 46.284 45.100 -0.002 0.000 0.775 89 G HN 0.553 nan 8.290 nan 0.000 0.543 90 M N 1.245 120.838 119.600 -0.012 0.000 2.213 90 M HA 0.002 4.478 4.480 -0.007 0.000 0.263 90 M C 2.758 179.002 176.300 -0.093 0.000 1.062 90 M CA 1.113 56.388 55.300 -0.043 0.000 1.105 90 M CB -1.570 31.032 32.600 0.003 0.000 1.385 90 M HN 0.283 nan 8.290 nan 0.000 0.417 91 G N -0.310 108.466 108.800 -0.040 0.000 2.408 91 G HA2 -0.023 3.933 3.960 -0.007 0.000 0.217 91 G HA3 -0.023 3.933 3.960 -0.007 0.000 0.217 91 G C 1.672 176.553 174.900 -0.031 0.000 1.150 91 G CA 1.046 46.128 45.100 -0.030 0.000 0.776 91 G HN 0.536 nan 8.290 nan 0.000 0.542 92 A N 0.759 123.569 122.820 -0.017 0.000 1.873 92 A HA 0.113 4.429 4.320 -0.007 0.000 0.215 92 A C 2.388 179.954 177.584 -0.030 0.000 1.186 92 A CA 1.155 53.192 52.037 0.000 0.000 0.616 92 A CB -0.321 18.697 19.000 0.031 0.000 0.823 92 A HN 0.352 nan 8.150 nan 0.000 0.442 93 I N 0.337 120.865 120.570 -0.071 0.000 2.142 93 I HA -0.249 3.916 4.170 -0.007 0.000 0.240 93 I C 2.933 178.891 176.117 -0.265 0.000 1.078 93 I CA 1.932 63.149 61.300 -0.138 0.000 1.343 93 I CB -0.756 37.163 38.000 -0.134 0.000 1.046 93 I HN 0.544 nan 8.210 nan 0.000 0.405 94 T N -2.039 112.255 114.554 -0.433 0.000 2.708 94 T HA -0.140 4.205 4.350 -0.007 0.000 0.266 94 T C 1.998 176.649 174.700 -0.082 0.000 1.037 94 T CA 1.644 63.365 62.100 -0.630 0.000 1.146 94 T CB -0.653 67.831 68.868 -0.640 0.000 0.865 94 T HN 0.188 nan 8.240 nan 0.000 0.435 95 S N 1.197 116.910 115.700 0.022 0.000 2.383 95 S HA -0.100 4.366 4.470 -0.007 0.000 0.229 95 S C 2.289 176.951 174.600 0.104 0.000 1.030 95 S CA 1.617 59.887 58.200 0.116 0.000 1.002 95 S CB -0.858 62.377 63.200 0.059 0.000 0.829 95 S HN 0.692 nan 8.310 nan 0.000 0.467 96 T N 2.695 117.271 114.554 0.037 0.000 2.732 96 T HA 0.105 4.451 4.350 -0.007 0.000 0.261 96 T C 1.777 176.502 174.700 0.042 0.000 1.040 96 T CA 0.903 63.024 62.100 0.035 0.000 1.145 96 T CB -0.381 68.495 68.868 0.012 0.000 0.866 96 T HN 0.248 nan 8.240 nan 0.000 0.427 97 L N -0.995 120.226 121.223 -0.004 0.000 2.093 97 L HA -0.029 4.307 4.340 -0.007 0.000 0.208 97 L C 2.415 179.325 176.870 0.067 0.000 1.085 97 L CA 1.248 56.076 54.840 -0.019 0.000 0.755 97 L CB -0.518 41.500 42.059 -0.068 0.000 0.904 97 L HN 0.393 nan 8.230 nan 0.000 0.435 98 W N 0.151 121.501 121.300 0.084 0.000 2.374 98 W HA -0.176 4.480 4.660 -0.006 0.000 0.288 98 W C 2.562 179.085 176.519 0.007 0.000 1.218 98 W CA 0.881 58.254 57.345 0.047 0.000 1.245 98 W CB -0.140 29.335 29.460 0.024 0.000 1.126 98 W HN 0.049 nan 8.180 nan 0.000 0.545 99 T N 0.308 115.008 114.554 0.244 0.000 2.809 99 T HA -0.116 4.230 4.350 -0.007 0.000 0.260 99 T C 1.559 176.319 174.700 0.101 0.000 1.039 99 T CA 0.774 62.957 62.100 0.138 0.000 1.141 99 T CB -0.327 68.598 68.868 0.095 0.000 0.869 99 T HN -0.159 nan 8.240 nan 0.000 0.437 100 L N 0.198 121.471 121.223 0.084 0.000 2.395 100 L HA 0.329 4.665 4.340 -0.007 0.000 0.218 100 L C 0.527 177.427 176.870 0.049 0.000 1.130 100 L CA 0.956 55.829 54.840 0.055 0.000 0.826 100 L CB -0.781 41.301 42.059 0.038 0.000 0.941 100 L HN 0.207 nan 8.230 nan 0.000 0.451 101 L N -0.849 120.411 121.223 0.062 0.000 2.330 101 L HA 0.579 4.914 4.340 -0.007 0.000 0.271 101 L C 0.020 176.942 176.870 0.087 0.000 1.013 101 L CA -0.728 54.140 54.840 0.045 0.000 0.816 101 L CB 1.674 43.726 42.059 -0.013 0.000 1.287 101 L HN -0.115 nan 8.230 nan 0.000 0.435 102 R N 0.771 121.310 120.500 0.065 0.000 2.764 102 R HA 0.465 4.800 4.340 -0.007 0.000 0.270 102 R C -2.754 173.586 176.300 0.067 0.000 1.014 102 R CA -2.395 53.754 56.100 0.082 0.000 0.904 102 R CB 1.630 31.968 30.300 0.064 0.000 1.236 102 R HN 0.199 nan 8.270 nan 0.000 0.466 103 P HA 0.025 nan 4.420 nan 0.000 0.263 103 P C 0.665 177.987 177.300 0.037 0.000 1.175 103 P CA 1.475 64.614 63.100 0.066 0.000 0.761 103 P CB 0.404 32.150 31.700 0.077 0.000 0.794 104 G N 1.812 110.625 108.800 0.021 0.000 2.268 104 G HA2 -0.201 3.754 3.960 -0.007 0.000 0.240 104 G HA3 -0.201 3.754 3.960 -0.007 0.000 0.240 104 G C 0.091 174.993 174.900 0.003 0.000 1.010 104 G CA -0.177 44.930 45.100 0.011 0.000 0.618 104 G HN 0.510 nan 8.290 nan 0.000 0.516 105 D N 1.025 121.428 120.400 0.004 0.000 2.362 105 D HA 0.509 5.145 4.640 -0.007 0.000 0.242 105 D C 0.371 176.655 176.300 -0.028 0.000 1.132 105 D CA 0.234 54.231 54.000 -0.005 0.000 0.907 105 D CB 1.164 41.965 40.800 0.001 0.000 1.195 105 D HN 0.524 nan 8.370 nan 0.000 0.429 106 E N 0.509 120.692 120.200 -0.030 0.000 2.222 106 E HA 0.501 4.847 4.350 -0.007 0.000 0.267 106 E C -1.695 174.872 176.600 -0.055 0.000 0.884 106 E CA -0.834 55.536 56.400 -0.050 0.000 0.764 106 E CB 2.051 31.728 29.700 -0.038 0.000 1.169 106 E HN 0.140 nan 8.360 nan 0.000 0.413 107 V N 6.310 126.171 119.914 -0.089 0.000 2.588 107 V HA 0.441 4.556 4.120 -0.007 0.000 0.304 107 V C -1.121 174.921 176.094 -0.086 0.000 1.042 107 V CA -0.634 61.619 62.300 -0.078 0.000 0.877 107 V CB 1.384 33.138 31.823 -0.114 0.000 0.996 107 V HN 0.691 nan 8.190 nan 0.000 0.425 108 L N 7.450 128.656 121.223 -0.029 0.000 2.275 108 L HA 0.565 4.900 4.340 -0.007 0.000 0.288 108 L C -0.552 176.348 176.870 0.050 0.000 1.046 108 L CA -0.357 54.472 54.840 -0.019 0.000 0.805 108 L CB 1.377 43.435 42.059 -0.002 0.000 1.193 108 L HN 0.494 nan 8.230 nan 0.000 0.426 109 L N 1.983 123.216 121.223 0.017 0.000 2.333 109 L HA 0.655 4.991 4.340 -0.007 0.000 0.269 109 L C 0.749 177.779 176.870 0.265 0.000 1.010 109 L CA -0.780 54.160 54.840 0.165 0.000 0.818 109 L CB 1.593 43.699 42.059 0.077 0.000 1.306 109 L HN 0.577 nan 8.230 nan 0.000 0.430 110 G N -0.048 108.944 108.800 0.320 0.000 2.544 110 G HA2 0.018 3.973 3.960 -0.007 0.000 0.242 110 G HA3 0.018 3.973 3.960 -0.007 0.000 0.242 110 G C 0.605 175.687 174.900 0.302 0.000 1.247 110 G CA -0.398 44.849 45.100 0.245 0.000 0.840 110 G HN 0.769 nan 8.290 nan 0.000 0.578 111 N N -0.524 118.276 118.700 0.167 0.000 2.258 111 N HA -0.107 4.629 4.740 -0.007 0.000 0.187 111 N C 1.213 176.717 175.510 -0.011 0.000 1.012 111 N CA 1.646 54.728 53.050 0.053 0.000 0.870 111 N CB -0.113 38.349 38.487 -0.041 0.000 0.977 111 N HN 0.704 nan 8.380 nan 0.000 0.434 112 T N -1.669 112.938 114.554 0.087 0.000 2.876 112 T HA 0.745 5.091 4.350 -0.007 0.000 0.289 112 T C -0.333 174.490 174.700 0.205 0.000 1.014 112 T CA -0.857 61.303 62.100 0.101 0.000 0.986 112 T CB 2.267 71.167 68.868 0.052 0.000 1.021 112 T HN -0.100 nan 8.240 nan 0.000 0.458 113 L N 1.423 122.806 121.223 0.266 0.000 2.415 113 L HA 0.497 4.832 4.340 -0.007 0.000 0.256 113 L C -0.861 176.209 176.870 0.334 0.000 1.010 113 L CA -1.639 53.408 54.840 0.346 0.000 0.826 113 L CB 2.252 44.606 42.059 0.492 0.000 1.405 113 L HN 0.820 nan 8.230 nan 0.000 0.410 114 Y N 0.605 121.043 120.300 0.231 0.000 2.717 114 Y HA 0.025 4.571 4.550 -0.007 0.000 0.330 114 Y C 1.368 177.410 175.900 0.237 0.000 1.217 114 Y CA 0.977 59.202 58.100 0.207 0.000 1.506 114 Y CB 1.443 40.025 38.460 0.203 0.000 1.268 114 Y HN 0.753 nan 8.280 nan 0.000 0.561 115 G N 3.697 112.255 108.800 -0.404 0.000 2.703 115 G HA2 -0.388 3.567 3.960 -0.007 0.000 0.222 115 G HA3 -0.388 3.567 3.960 -0.007 0.000 0.222 115 G C 1.446 176.313 174.900 -0.055 0.000 1.183 115 G CA 1.394 46.337 45.100 -0.262 0.000 0.775 115 G HN 0.825 nan 8.290 nan 0.000 0.615 116 C N 0.220 119.416 119.300 -0.172 0.000 2.448 116 C HA 0.086 4.541 4.460 -0.007 0.000 0.280 116 C C 3.178 178.367 174.990 0.332 0.000 1.398 116 C CA 1.318 60.440 59.018 0.174 0.000 1.774 116 C CB -1.011 26.892 27.740 0.272 0.000 1.888 116 C HN 0.491 nan 8.230 nan 0.000 0.519 117 T N 0.630 115.441 114.554 0.428 0.000 2.812 117 T HA -0.103 4.242 4.350 -0.007 0.000 0.264 117 T C 1.493 176.424 174.700 0.386 0.000 1.042 117 T CA 1.140 63.490 62.100 0.417 0.000 1.140 117 T CB -0.357 68.793 68.868 0.470 0.000 0.870 117 T HN 0.533 nan 8.240 nan 0.000 0.445 118 F N 2.331 122.433 119.950 0.254 0.000 2.134 118 F HA 0.006 4.529 4.527 -0.007 0.000 0.299 118 F C 2.436 178.352 175.800 0.192 0.000 1.097 118 F CA 1.026 59.182 58.000 0.260 0.000 1.264 118 F CB -0.581 38.539 39.000 0.201 0.000 1.001 118 F HN 0.135 nan 8.300 nan 0.000 0.479 119 A N -0.053 123.022 122.820 0.424 0.000 1.933 119 A HA -0.216 4.100 4.320 -0.007 0.000 0.218 119 A C 2.224 179.943 177.584 0.226 0.000 1.175 119 A CA 1.598 53.815 52.037 0.301 0.000 0.628 119 A CB -1.625 17.586 19.000 0.352 0.000 0.814 119 A HN 0.612 nan 8.150 nan 0.000 0.444 120 F N 0.246 120.242 119.950 0.076 0.000 2.084 120 F HA -0.137 4.386 4.527 -0.007 0.000 0.296 120 F C 1.902 177.624 175.800 -0.130 0.000 1.111 120 F CA 1.713 59.706 58.000 -0.012 0.000 1.224 120 F CB -0.145 38.818 39.000 -0.062 0.000 0.991 120 F HN 0.149 nan 8.300 nan 0.000 0.471 121 L N -0.256 120.680 121.223 -0.478 0.000 2.027 121 L HA -0.238 4.097 4.340 -0.007 0.000 0.206 121 L C 2.576 179.047 176.870 -0.666 0.000 1.074 121 L CA 1.304 55.697 54.840 -0.745 0.000 0.745 121 L CB -0.900 40.808 42.059 -0.585 0.000 0.898 121 L HN 0.256 nan 8.230 nan 0.000 0.433 122 H N -1.786 116.990 119.070 -0.490 0.000 2.448 122 H HA 0.002 4.554 4.556 -0.007 0.000 0.292 122 H C 1.382 176.576 175.328 -0.223 0.000 1.035 122 H CA 1.277 57.061 56.048 -0.441 0.000 1.349 122 H CB 0.239 29.598 29.762 -0.673 0.000 1.425 122 H HN 0.539 nan 8.280 nan 0.000 0.539 123 H N -0.935 118.165 119.070 0.051 0.000 2.652 123 H HA 0.179 4.731 4.556 -0.007 0.000 0.274 123 H C 1.568 176.954 175.328 0.097 0.000 1.021 123 H CA -0.040 56.060 56.048 0.086 0.000 1.187 123 H CB 1.124 30.970 29.762 0.140 0.000 1.505 123 H HN 0.249 nan 8.280 nan 0.000 0.530 124 G N 0.446 109.313 108.800 0.112 0.000 2.560 124 G HA2 -0.001 3.955 3.960 -0.007 0.000 0.212 124 G HA3 -0.001 3.955 3.960 -0.007 0.000 0.212 124 G C 1.085 176.067 174.900 0.136 0.000 2.038 124 G CA -0.193 45.016 45.100 0.182 0.000 0.728 124 G HN 0.242 nan 8.290 nan 0.000 0.784 125 I N 1.561 121.860 120.570 -0.452 0.000 2.454 125 I HA -0.027 4.139 4.170 -0.007 0.000 0.254 125 I C 2.431 178.445 176.117 -0.173 0.000 1.156 125 I CA 1.575 62.605 61.300 -0.451 0.000 1.433 125 I CB -0.116 37.150 38.000 -1.224 0.000 1.082 125 I HN 0.293 nan 8.210 nan 0.000 0.432 126 G N -0.109 108.515 108.800 -0.293 0.000 2.509 126 G HA2 -0.179 3.776 3.960 -0.007 0.000 0.218 126 G HA3 -0.179 3.776 3.960 -0.007 0.000 0.218 126 G C 1.322 176.177 174.900 -0.075 0.000 1.124 126 G CA 0.328 45.293 45.100 -0.224 0.000 0.776 126 G HN 0.518 nan 8.290 nan 0.000 0.547 127 E N -0.689 119.516 120.200 0.008 0.000 2.465 127 E HA 0.147 4.493 4.350 -0.007 0.000 0.191 127 E C -0.004 176.466 176.600 -0.217 0.000 1.053 127 E CA -0.250 56.108 56.400 -0.070 0.000 0.869 127 E CB 0.131 29.783 29.700 -0.080 0.000 0.977 127 E HN 0.487 nan 8.360 nan 0.000 0.483 128 F N 0.121 120.088 119.950 0.029 0.000 2.855 128 F HA 0.295 4.817 4.527 -0.007 0.000 0.317 128 F C 1.278 177.102 175.800 0.041 0.000 1.169 128 F CA -0.102 57.942 58.000 0.074 0.000 1.299 128 F CB 1.233 40.345 39.000 0.188 0.000 0.962 128 F HN 0.032 nan 8.300 nan 0.000 0.506 129 G N 0.046 108.899 108.800 0.088 0.000 2.176 129 G HA2 -0.241 3.715 3.960 -0.007 0.000 0.253 129 G HA3 -0.241 3.715 3.960 -0.007 0.000 0.253 129 G C -0.102 174.814 174.900 0.027 0.000 0.979 129 G CA -0.002 45.129 45.100 0.052 0.000 0.641 129 G HN 0.151 nan 8.290 nan 0.000 0.530 130 V N 1.391 121.309 119.914 0.007 0.000 2.465 130 V HA 0.409 4.524 4.120 -0.007 0.000 0.279 130 V C 0.719 176.751 176.094 -0.103 0.000 1.045 130 V CA -0.437 61.832 62.300 -0.052 0.000 0.938 130 V CB 1.485 33.249 31.823 -0.098 0.000 0.986 130 V HN 0.333 nan 8.190 nan 0.000 0.467 131 K N 5.627 125.971 120.400 -0.094 0.000 2.249 131 K HA 0.644 4.960 4.320 -0.007 0.000 0.280 131 K C -0.934 175.567 176.600 -0.166 0.000 1.033 131 K CA -0.206 56.016 56.287 -0.109 0.000 0.946 131 K CB 0.849 33.307 32.500 -0.070 0.000 1.005 131 K HN 0.478 nan 8.250 nan 0.000 0.469 132 L N 2.342 123.443 121.223 -0.203 0.000 2.354 132 L HA 0.633 4.969 4.340 -0.007 0.000 0.269 132 L C -0.390 176.344 176.870 -0.225 0.000 1.005 132 L CA -1.046 53.619 54.840 -0.292 0.000 0.819 132 L CB 1.974 43.732 42.059 -0.501 0.000 1.311 132 L HN 0.596 nan 8.230 nan 0.000 0.423 133 R N 1.048 121.390 120.500 -0.264 0.000 2.522 133 R HA 0.349 4.685 4.340 -0.007 0.000 0.273 133 R C -1.564 174.615 176.300 -0.202 0.000 1.133 133 R CA -0.651 55.349 56.100 -0.167 0.000 0.969 133 R CB 1.450 31.704 30.300 -0.078 0.000 1.235 133 R HN 0.666 nan 8.270 nan 0.000 0.433 134 H N 2.789 121.885 119.070 0.044 0.000 2.502 134 H HA 0.447 4.999 4.556 -0.007 0.000 0.327 134 H C -0.421 174.924 175.328 0.027 0.000 1.099 134 H CA -0.286 55.799 56.048 0.061 0.000 1.323 134 H CB 1.862 31.683 29.762 0.098 0.000 1.450 134 H HN 0.195 nan 8.280 nan 0.000 0.502 135 V N 2.172 122.166 119.914 0.133 0.000 2.925 135 V HA 0.007 4.122 4.120 -0.007 0.000 0.311 135 V C 0.075 176.190 176.094 0.035 0.000 1.104 135 V CA -1.070 61.262 62.300 0.053 0.000 0.954 135 V CB 2.686 34.514 31.823 0.008 0.000 1.022 135 V HN 0.702 nan 8.190 nan 0.000 0.427 136 D N 3.701 124.105 120.400 0.006 0.000 2.342 136 D HA 0.096 4.731 4.640 -0.007 0.000 0.260 136 D C 0.914 177.202 176.300 -0.020 0.000 1.278 136 D CA -0.202 53.807 54.000 0.015 0.000 0.910 136 D CB 1.112 41.911 40.800 -0.001 0.000 1.079 136 D HN 0.337 nan 8.370 nan 0.000 0.496 137 M N 3.009 122.564 119.600 -0.074 0.000 2.700 137 M HA -0.036 4.439 4.480 -0.007 0.000 0.249 137 M C 1.445 177.592 176.300 -0.256 0.000 1.082 137 M CA 0.340 55.472 55.300 -0.278 0.000 1.077 137 M CB -0.770 31.439 32.600 -0.652 0.000 1.477 137 M HN 0.464 nan 8.290 nan 0.000 0.529 138 A N -0.953 121.800 122.820 -0.112 0.000 2.197 138 A HA 0.037 4.353 4.320 -0.007 0.000 0.210 138 A C 0.686 178.232 177.584 -0.064 0.000 1.180 138 A CA 0.125 52.091 52.037 -0.119 0.000 0.846 138 A CB 0.041 18.985 19.000 -0.094 0.000 0.884 138 A HN 0.298 nan 8.150 nan 0.000 0.487 139 D N 0.740 121.114 120.400 -0.042 0.000 2.499 139 D HA 0.347 4.983 4.640 -0.007 0.000 0.225 139 D C 1.026 177.295 176.300 -0.050 0.000 1.124 139 D CA -0.295 53.683 54.000 -0.037 0.000 0.938 139 D CB 0.059 40.844 40.800 -0.025 0.000 1.014 139 D HN 0.256 nan 8.370 nan 0.000 0.517 140 L N 2.063 123.254 121.223 -0.053 0.000 2.079 140 L HA -0.254 4.081 4.340 -0.007 0.000 0.210 140 L C 1.994 178.842 176.870 -0.037 0.000 1.081 140 L CA 1.102 55.911 54.840 -0.050 0.000 0.752 140 L CB -0.280 41.754 42.059 -0.042 0.000 0.896 140 L HN 0.323 nan 8.230 nan 0.000 0.433 141 Q N 0.220 120.003 119.800 -0.029 0.000 2.050 141 Q HA -0.155 4.180 4.340 -0.007 0.000 0.202 141 Q C 2.439 178.425 176.000 -0.024 0.000 0.980 141 Q CA 1.926 57.717 55.803 -0.021 0.000 0.840 141 Q CB -0.564 28.164 28.738 -0.017 0.000 0.898 141 Q HN 0.517 nan 8.270 nan 0.000 0.424 142 A N 0.593 123.396 122.820 -0.029 0.000 1.930 142 A HA -0.120 4.196 4.320 -0.007 0.000 0.217 142 A C 1.921 179.483 177.584 -0.038 0.000 1.175 142 A CA 1.037 53.057 52.037 -0.029 0.000 0.627 142 A CB -0.625 18.359 19.000 -0.027 0.000 0.815 142 A HN 0.385 nan 8.150 nan 0.000 0.443 143 L N -0.204 120.989 121.223 -0.050 0.000 2.056 143 L HA -0.135 4.201 4.340 -0.007 0.000 0.207 143 L C 2.276 179.094 176.870 -0.087 0.000 1.078 143 L CA 2.786 57.586 54.840 -0.067 0.000 0.749 143 L CB -0.844 41.167 42.059 -0.079 0.000 0.901 143 L HN 0.509 nan 8.230 nan 0.000 0.433 144 E N 0.377 120.535 120.200 -0.070 0.000 2.106 144 E HA -0.124 4.222 4.350 -0.007 0.000 0.192 144 E C 1.985 178.555 176.600 -0.050 0.000 0.984 144 E CA 1.527 57.884 56.400 -0.072 0.000 0.806 144 E CB -0.127 29.566 29.700 -0.012 0.000 0.750 144 E HN 0.468 nan 8.360 nan 0.000 0.458 145 A N 0.071 122.872 122.820 -0.031 0.000 2.067 145 A HA 0.197 4.513 4.320 -0.007 0.000 0.217 145 A C 2.208 179.778 177.584 -0.025 0.000 1.156 145 A CA 1.329 53.357 52.037 -0.016 0.000 0.683 145 A CB -0.402 18.591 19.000 -0.012 0.000 0.808 145 A HN 0.314 nan 8.150 nan 0.000 0.455 146 A N -1.202 121.592 122.820 -0.044 0.000 2.132 146 A HA 0.348 4.663 4.320 -0.007 0.000 0.213 146 A C 1.012 178.559 177.584 -0.061 0.000 1.154 146 A CA 0.048 52.059 52.037 -0.043 0.000 0.753 146 A CB -0.246 18.730 19.000 -0.040 0.000 0.826 146 A HN 0.376 nan 8.150 nan 0.000 0.469 147 M N 1.631 121.166 119.600 -0.108 0.000 2.239 147 M HA 0.218 4.694 4.480 -0.007 0.000 0.348 147 M C 0.494 176.770 176.300 -0.040 0.000 1.239 147 M CA 0.619 55.823 55.300 -0.161 0.000 1.114 147 M CB -0.008 32.293 32.600 -0.497 0.000 1.641 147 M HN 0.479 nan 8.290 nan 0.000 0.453 148 T N 0.092 114.645 114.554 -0.002 0.000 2.865 148 T HA 0.616 4.962 4.350 -0.007 0.000 0.294 148 T C -2.177 172.567 174.700 0.073 0.000 1.119 148 T CA -1.291 60.835 62.100 0.042 0.000 1.007 148 T CB 2.070 70.947 68.868 0.015 0.000 1.225 148 T HN 0.463 nan 8.240 nan 0.000 0.515 149 P HA 0.093 nan 4.420 nan 0.000 0.230 149 P C 1.122 178.447 177.300 0.043 0.000 1.158 149 P CA 0.623 63.759 63.100 0.061 0.000 0.769 149 P CB -0.222 31.502 31.700 0.040 0.000 0.807 150 A N -0.484 122.353 122.820 0.029 0.000 2.238 150 A HA 0.111 4.426 4.320 -0.007 0.000 0.210 150 A C 1.038 178.629 177.584 0.011 0.000 1.179 150 A CA 0.321 52.367 52.037 0.016 0.000 0.827 150 A CB -1.054 17.950 19.000 0.006 0.000 0.856 150 A HN 0.113 nan 8.150 nan 0.000 0.488 151 T N 0.594 115.156 114.554 0.014 0.000 2.754 151 T HA 0.174 4.520 4.350 -0.007 0.000 0.282 151 T C 1.046 175.757 174.700 0.018 0.000 0.923 151 T CA 0.353 62.455 62.100 0.003 0.000 1.164 151 T CB 0.709 69.568 68.868 -0.014 0.000 0.873 151 T HN 0.450 nan 8.240 nan 0.000 0.537 152 R N 3.092 123.599 120.500 0.012 0.000 2.195 152 R HA 0.285 4.621 4.340 -0.007 0.000 0.197 152 R C -0.020 176.295 176.300 0.025 0.000 0.990 152 R CA 0.487 56.599 56.100 0.021 0.000 1.048 152 R CB 0.635 30.945 30.300 0.016 0.000 0.997 152 R HN 0.486 nan 8.270 nan 0.000 0.502 153 V N 1.077 121.002 119.914 0.019 0.000 2.841 153 V HA 0.424 4.540 4.120 -0.007 0.000 0.310 153 V C -0.805 175.324 176.094 0.059 0.000 1.090 153 V CA -0.844 61.478 62.300 0.037 0.000 0.930 153 V CB 2.337 34.175 31.823 0.026 0.000 1.014 153 V HN 0.028 nan 8.190 nan 0.000 0.425 154 I N 4.186 124.816 120.570 0.100 0.000 2.411 154 I HA 0.427 4.593 4.170 -0.007 0.000 0.284 154 I C -1.479 174.770 176.117 0.220 0.000 1.012 154 I CA -0.542 60.853 61.300 0.159 0.000 1.119 154 I CB 1.381 39.480 38.000 0.165 0.000 1.261 154 I HN 0.652 nan 8.210 nan 0.000 0.448 155 Y N 9.081 129.443 120.300 0.103 0.000 2.393 155 Y HA 0.744 5.290 4.550 -0.007 0.000 0.341 155 Y C -1.070 174.939 175.900 0.182 0.000 0.988 155 Y CA -0.966 57.151 58.100 0.029 0.000 1.078 155 Y CB 1.384 39.844 38.460 -0.000 0.000 1.203 155 Y HN 0.451 nan 8.280 nan 0.000 0.453 156 F N 1.316 120.868 119.950 -0.662 0.000 2.807 156 F HA 0.604 5.127 4.527 -0.007 0.000 0.316 156 F C -1.924 173.579 175.800 -0.494 0.000 1.162 156 F CA -1.323 56.415 58.000 -0.436 0.000 0.910 156 F CB 1.055 39.963 39.000 -0.154 0.000 1.314 156 F HN 0.390 nan 8.300 nan 0.000 0.454 157 E N 0.414 120.592 120.200 -0.037 0.000 2.221 157 E HA 0.655 5.001 4.350 -0.007 0.000 0.268 157 E C -1.415 175.238 176.600 0.088 0.000 0.933 157 E CA -1.307 55.033 56.400 -0.101 0.000 0.809 157 E CB 2.033 31.661 29.700 -0.119 0.000 1.190 157 E HN 0.654 nan 8.360 nan 0.000 0.406 158 S N 2.392 118.095 115.700 0.005 0.000 2.653 158 S HA 0.290 4.756 4.470 -0.007 0.000 0.268 158 S C -2.763 171.834 174.600 -0.005 0.000 1.153 158 S CA -1.314 56.909 58.200 0.038 0.000 1.036 158 S CB 0.863 64.157 63.200 0.157 0.000 1.103 158 S HN 0.280 nan 8.310 nan 0.000 0.466 159 P HA 0.300 nan 4.420 nan 0.000 0.269 159 P C -0.786 176.431 177.300 -0.140 0.000 1.215 159 P CA -0.362 62.724 63.100 -0.023 0.000 0.780 159 P CB 0.549 32.281 31.700 0.053 0.000 0.898 160 A N 2.454 125.247 122.820 -0.045 0.000 2.289 160 A HA 0.180 4.496 4.320 -0.007 0.000 0.298 160 A C 1.404 178.953 177.584 -0.057 0.000 1.208 160 A CA -0.604 51.403 52.037 -0.050 0.000 0.845 160 A CB -0.749 18.303 19.000 0.087 0.000 1.125 160 A HN 0.625 nan 8.150 nan 0.000 0.517 161 N N 2.924 121.547 118.700 -0.127 0.000 2.217 161 N HA -0.265 4.470 4.740 -0.007 0.000 0.195 161 N C -0.776 174.809 175.510 0.125 0.000 0.950 161 N CA 2.254 55.324 53.050 0.034 0.000 0.910 161 N CB -1.322 37.250 38.487 0.143 0.000 1.073 161 N HN 0.646 nan 8.380 nan 0.000 0.663 162 P HA -0.177 nan 4.420 nan 0.000 0.207 162 P C -0.259 177.084 177.300 0.071 0.000 1.115 162 P CA 2.163 65.303 63.100 0.067 0.000 0.956 162 P CB -0.195 31.514 31.700 0.015 0.000 0.774 163 N N -2.998 115.704 118.700 0.004 0.000 2.588 163 N HA 0.392 5.128 4.740 -0.007 0.000 0.298 163 N C -0.205 175.341 175.510 0.059 0.000 1.718 163 N CA -0.467 52.517 53.050 -0.110 0.000 0.888 163 N CB 0.136 38.181 38.487 -0.736 0.000 1.389 163 N HN -0.159 nan 8.380 nan 0.000 0.491 164 M N -1.345 118.362 119.600 0.179 0.000 2.899 164 M HA -0.219 4.256 4.480 -0.007 0.000 0.195 164 M C -0.268 176.217 176.300 0.308 0.000 0.603 164 M CA 0.543 55.999 55.300 0.261 0.000 0.712 164 M CB -2.726 30.074 32.600 0.334 0.000 2.569 164 M HN 0.650 nan 8.290 nan 0.000 0.406 165 H N 1.099 120.214 119.070 0.076 0.000 3.167 165 H HA 0.235 4.787 4.556 -0.007 0.000 0.306 165 H C 0.268 175.618 175.328 0.037 0.000 0.965 165 H CA 1.001 57.054 56.048 0.008 0.000 1.408 165 H CB 0.496 30.227 29.762 -0.051 0.000 1.406 165 H HN 0.240 nan 8.280 nan 0.000 0.576 166 M N 3.486 122.852 119.600 -0.391 0.000 2.359 166 M HA 0.490 4.966 4.480 -0.007 0.000 0.322 166 M C 0.115 176.106 176.300 -0.515 0.000 1.166 166 M CA -0.745 54.380 55.300 -0.292 0.000 1.067 166 M CB 1.410 33.951 32.600 -0.098 0.000 1.523 166 M HN 0.712 nan 8.290 nan 0.000 0.467 167 A N 0.969 123.605 122.820 -0.306 0.000 2.365 167 A HA 0.448 4.763 4.320 -0.007 0.000 0.318 167 A C -0.714 176.732 177.584 -0.231 0.000 1.091 167 A CA -0.622 51.190 52.037 -0.374 0.000 0.763 167 A CB 0.899 19.529 19.000 -0.615 0.000 1.248 167 A HN 0.750 nan 8.150 nan 0.000 0.442 168 D N 2.972 123.240 120.400 -0.220 0.000 2.470 168 D HA 0.181 4.816 4.640 -0.007 0.000 0.226 168 D C 1.136 177.387 176.300 -0.081 0.000 1.196 168 D CA -0.108 53.819 54.000 -0.121 0.000 0.979 168 D CB -0.159 40.579 40.800 -0.103 0.000 1.059 168 D HN 0.459 nan 8.370 nan 0.000 0.515 169 I N 2.107 122.675 120.570 -0.003 0.000 2.118 169 I HA -0.351 3.814 4.170 -0.007 0.000 0.241 169 I C 2.392 178.548 176.117 0.065 0.000 1.070 169 I CA 1.364 62.728 61.300 0.107 0.000 1.327 169 I CB -0.241 37.838 38.000 0.132 0.000 1.034 169 I HN 0.359 nan 8.210 nan 0.000 0.405 170 A N 0.948 123.784 122.820 0.027 0.000 1.908 170 A HA -0.140 4.176 4.320 -0.007 0.000 0.218 170 A C 2.437 180.029 177.584 0.013 0.000 1.181 170 A CA 2.022 54.070 52.037 0.019 0.000 0.627 170 A CB -1.440 17.563 19.000 0.005 0.000 0.818 170 A HN 0.500 nan 8.150 nan 0.000 0.445 171 G N -0.187 108.610 108.800 -0.006 0.000 2.404 171 G HA2 -0.128 3.827 3.960 -0.007 0.000 0.215 171 G HA3 -0.128 3.827 3.960 -0.007 0.000 0.215 171 G C 1.642 176.536 174.900 -0.011 0.000 1.174 171 G CA 1.938 47.029 45.100 -0.015 0.000 0.780 171 G HN 1.027 nan 8.290 nan 0.000 0.537 172 V N -0.801 119.101 119.914 -0.020 0.000 2.515 172 V HA 0.105 4.221 4.120 -0.007 0.000 0.250 172 V C 2.903 179.024 176.094 0.045 0.000 1.058 172 V CA 1.872 64.168 62.300 -0.008 0.000 1.064 172 V CB -0.978 30.828 31.823 -0.028 0.000 0.675 172 V HN 0.397 nan 8.190 nan 0.000 0.461 173 A N 0.616 123.473 122.820 0.063 0.000 1.902 173 A HA -0.200 4.115 4.320 -0.007 0.000 0.217 173 A C 2.415 180.030 177.584 0.052 0.000 1.181 173 A CA 2.203 54.279 52.037 0.065 0.000 0.623 173 A CB -0.655 18.380 19.000 0.059 0.000 0.818 173 A HN 0.635 nan 8.150 nan 0.000 0.443 174 K N -0.256 120.168 120.400 0.041 0.000 2.057 174 K HA -0.104 4.211 4.320 -0.007 0.000 0.207 174 K C 1.796 178.434 176.600 0.063 0.000 1.049 174 K CA 1.667 57.979 56.287 0.042 0.000 0.931 174 K CB -0.307 32.210 32.500 0.029 0.000 0.714 174 K HN 0.523 nan 8.250 nan 0.000 0.440 175 I N 0.807 121.412 120.570 0.059 0.000 2.315 175 I HA -0.221 3.945 4.170 -0.007 0.000 0.248 175 I C 2.475 178.665 176.117 0.121 0.000 1.117 175 I CA 1.004 62.356 61.300 0.087 0.000 1.404 175 I CB -0.339 37.663 38.000 0.004 0.000 1.071 175 I HN 0.242 nan 8.210 nan 0.000 0.419 176 A N 0.992 123.856 122.820 0.073 0.000 1.902 176 A HA -0.196 4.120 4.320 -0.007 0.000 0.217 176 A C 2.419 180.066 177.584 0.106 0.000 1.181 176 A CA 1.422 53.506 52.037 0.079 0.000 0.623 176 A CB -0.521 18.520 19.000 0.069 0.000 0.818 176 A HN 0.297 nan 8.150 nan 0.000 0.443 177 R N -0.681 119.872 120.500 0.087 0.000 2.070 177 R HA -0.112 4.223 4.340 -0.007 0.000 0.233 177 R C 2.314 178.658 176.300 0.074 0.000 1.137 177 R CA 1.362 57.503 56.100 0.069 0.000 0.945 177 R CB -0.336 29.994 30.300 0.050 0.000 0.845 177 R HN 0.309 nan 8.270 nan 0.000 0.430 178 K N 0.516 120.970 120.400 0.090 0.000 2.113 178 K HA -0.197 4.119 4.320 -0.007 0.000 0.208 178 K C 1.645 178.232 176.600 -0.022 0.000 1.047 178 K CA 1.830 58.142 56.287 0.041 0.000 0.928 178 K CB -0.142 32.399 32.500 0.069 0.000 0.716 178 K HN 0.341 nan 8.250 nan 0.000 0.446 179 H N -1.975 117.102 119.070 0.012 0.000 2.562 179 H HA 0.183 4.735 4.556 -0.007 0.000 0.267 179 H C 0.881 176.217 175.328 0.013 0.000 0.959 179 H CA 0.829 56.884 56.048 0.012 0.000 1.204 179 H CB 0.544 30.313 29.762 0.012 0.000 1.430 179 H HN 0.453 nan 8.280 nan 0.000 0.545 180 G N 0.010 108.883 108.800 0.122 0.000 2.204 180 G HA2 -0.097 3.858 3.960 -0.007 0.000 0.244 180 G HA3 -0.097 3.858 3.960 -0.007 0.000 0.244 180 G C 0.051 174.996 174.900 0.075 0.000 1.062 180 G CA 0.145 45.290 45.100 0.076 0.000 0.798 180 G HN 0.670 nan 8.290 nan 0.000 0.496 181 A N -0.423 122.447 122.820 0.083 0.000 2.320 181 A HA 0.912 5.228 4.320 -0.007 0.000 0.334 181 A C 0.454 178.072 177.584 0.056 0.000 1.147 181 A CA 0.179 52.253 52.037 0.063 0.000 0.820 181 A CB 1.143 20.176 19.000 0.054 0.000 1.218 181 A HN 0.763 nan 8.150 nan 0.000 0.482 182 T N 1.453 116.037 114.554 0.049 0.000 2.771 182 T HA 0.438 4.784 4.350 -0.007 0.000 0.291 182 T C -0.236 174.496 174.700 0.053 0.000 0.954 182 T CA -0.145 61.983 62.100 0.046 0.000 1.045 182 T CB 0.748 69.640 68.868 0.041 0.000 0.917 182 T HN 0.384 nan 8.240 nan 0.000 0.484 183 V N 4.907 124.849 119.914 0.046 0.000 2.364 183 V HA 0.322 4.438 4.120 -0.007 0.000 0.272 183 V C 0.016 176.093 176.094 -0.028 0.000 1.036 183 V CA -0.597 61.726 62.300 0.038 0.000 0.880 183 V CB 1.219 33.080 31.823 0.064 0.000 0.991 183 V HN 0.679 nan 8.190 nan 0.000 0.460 184 V N 6.244 126.122 119.914 -0.060 0.000 2.384 184 V HA 0.470 4.586 4.120 -0.007 0.000 0.287 184 V C -0.171 175.671 176.094 -0.420 0.000 1.020 184 V CA -0.549 61.701 62.300 -0.083 0.000 0.850 184 V CB 1.829 33.759 31.823 0.178 0.000 0.987 184 V HN 0.591 nan 8.190 nan 0.000 0.436 185 V N 3.510 123.145 119.914 -0.465 0.000 2.417 185 V HA 0.396 4.512 4.120 -0.007 0.000 0.291 185 V C -0.196 175.616 176.094 -0.470 0.000 1.024 185 V CA -0.628 61.242 62.300 -0.717 0.000 0.861 185 V CB 1.983 33.446 31.823 -0.601 0.000 0.985 185 V HN 0.872 nan 8.190 nan 0.000 0.436 186 D N 3.964 124.053 120.400 -0.520 0.000 2.339 186 D HA 0.072 4.708 4.640 -0.007 0.000 0.241 186 D C 0.400 176.538 176.300 -0.270 0.000 1.183 186 D CA 0.293 54.111 54.000 -0.303 0.000 0.859 186 D CB 0.673 41.346 40.800 -0.211 0.000 1.067 186 D HN 0.680 nan 8.370 nan 0.000 0.484 187 N N 2.547 121.028 118.700 -0.365 0.000 2.238 187 N HA -0.077 4.659 4.740 -0.007 0.000 0.222 187 N C 1.509 176.983 175.510 -0.060 0.000 1.133 187 N CA 0.005 52.892 53.050 -0.272 0.000 0.854 187 N CB 0.421 38.701 38.487 -0.345 0.000 1.041 187 N HN 0.437 nan 8.380 nan 0.000 0.510 188 T N -1.065 113.526 114.554 0.062 0.000 2.788 188 T HA -0.179 4.166 4.350 -0.007 0.000 0.268 188 T C 1.523 176.484 174.700 0.436 0.000 1.044 188 T CA 1.141 63.450 62.100 0.349 0.000 1.139 188 T CB -0.378 68.644 68.868 0.258 0.000 0.867 188 T HN 0.193 nan 8.240 nan 0.000 0.454 189 Y N 0.864 121.264 120.300 0.167 0.000 2.145 189 Y HA -0.004 4.541 4.550 -0.008 0.000 0.286 189 Y C 3.166 179.126 175.900 0.099 0.000 1.145 189 Y CA 0.587 58.813 58.100 0.210 0.000 1.148 189 Y CB -0.927 37.614 38.460 0.135 0.000 0.981 189 Y HN 0.381 nan 8.280 nan 0.000 0.507 190 C N -1.326 118.095 119.300 0.202 0.000 2.507 190 C HA 0.157 4.613 4.460 -0.007 0.000 0.280 190 C C 0.928 175.937 174.990 0.032 0.000 1.345 190 C CA 0.838 59.883 59.018 0.045 0.000 1.736 190 C CB -1.267 26.497 27.740 0.040 0.000 2.060 190 C HN 0.769 nan 8.230 nan 0.000 0.498 191 T N -1.800 112.864 114.554 0.183 0.000 0.541 191 T HA -0.136 4.209 4.350 -0.007 0.000 0.774 191 T C -2.207 172.627 174.700 0.224 0.000 0.992 191 T CA 0.086 62.326 62.100 0.235 0.000 4.077 191 T CB -1.642 67.300 68.868 0.123 0.000 2.303 191 T HN 0.140 nan 8.240 nan 0.000 0.398 192 P HA -0.008 nan 4.420 nan 0.000 0.223 192 P C 1.244 178.657 177.300 0.188 0.000 1.144 192 P CA 1.119 64.384 63.100 0.274 0.000 0.783 192 P CB -0.180 31.722 31.700 0.336 0.000 0.771 193 Y N 0.085 120.339 120.300 -0.077 0.000 2.314 193 Y HA -0.062 4.484 4.550 -0.007 0.000 0.293 193 Y C 1.740 177.418 175.900 -0.370 0.000 1.129 193 Y CA 1.419 59.173 58.100 -0.577 0.000 1.201 193 Y CB -0.494 37.681 38.460 -0.475 0.000 0.999 193 Y HN -0.143 nan 8.280 nan 0.000 0.541 194 L N -0.767 120.313 121.223 -0.238 0.000 2.470 194 L HA 0.180 4.515 4.340 -0.007 0.000 0.219 194 L C 0.247 177.013 176.870 -0.173 0.000 1.071 194 L CA 0.238 54.913 54.840 -0.276 0.000 0.850 194 L CB 0.312 42.269 42.059 -0.169 0.000 1.040 194 L HN 0.034 nan 8.230 nan 0.000 0.475 195 Q N 0.477 120.229 119.800 -0.081 0.000 2.320 195 Q HA 0.388 4.723 4.340 -0.007 0.000 0.272 195 Q C -1.221 174.788 176.000 0.015 0.000 1.023 195 Q CA -0.590 55.189 55.803 -0.040 0.000 0.855 195 Q CB 2.186 30.909 28.738 -0.024 0.000 1.367 195 Q HN 0.097 nan 8.270 nan 0.000 0.406 196 R N 4.408 124.915 120.500 0.010 0.000 2.513 196 R HA 0.257 4.592 4.340 -0.007 0.000 0.283 196 R C -2.187 174.125 176.300 0.020 0.000 1.535 196 R CA -1.660 54.464 56.100 0.040 0.000 1.315 196 R CB 1.330 31.660 30.300 0.051 0.000 1.163 196 R HN 0.457 nan 8.270 nan 0.000 0.573 197 P HA -0.204 nan 4.420 nan 0.000 0.216 197 P C 1.088 178.389 177.300 0.002 0.000 1.150 197 P CA 0.883 63.979 63.100 -0.007 0.000 0.843 197 P CB 0.324 31.991 31.700 -0.054 0.000 0.787 198 L N -0.214 121.014 121.223 0.009 0.000 2.079 198 L HA -0.178 4.158 4.340 -0.007 0.000 0.210 198 L C 2.002 178.882 176.870 0.017 0.000 1.081 198 L CA 1.830 56.678 54.840 0.014 0.000 0.752 198 L CB -1.559 40.513 42.059 0.023 0.000 0.896 198 L HN 0.072 nan 8.230 nan 0.000 0.433 199 E N -1.083 119.127 120.200 0.018 0.000 2.478 199 E HA -0.068 4.278 4.350 -0.007 0.000 0.198 199 E C 1.569 178.176 176.600 0.011 0.000 1.046 199 E CA 0.261 56.670 56.400 0.014 0.000 0.870 199 E CB 0.028 29.736 29.700 0.013 0.000 0.818 199 E HN 0.446 nan 8.360 nan 0.000 0.527 200 L N -0.984 120.247 121.223 0.014 0.000 2.728 200 L HA 0.296 4.632 4.340 -0.007 0.000 0.238 200 L C 1.206 178.091 176.870 0.025 0.000 1.143 200 L CA 0.165 55.015 54.840 0.016 0.000 0.937 200 L CB 0.720 42.789 42.059 0.018 0.000 1.225 200 L HN 0.247 nan 8.230 nan 0.000 0.507 201 G N -0.079 108.735 108.800 0.024 0.000 2.211 201 G HA2 -0.212 3.744 3.960 -0.007 0.000 0.201 201 G HA3 -0.212 3.744 3.960 -0.007 0.000 0.201 201 G C 0.463 175.381 174.900 0.031 0.000 0.997 201 G CA -0.159 44.959 45.100 0.029 0.000 0.652 201 G HN 0.404 nan 8.290 nan 0.000 0.500 202 A N 0.337 123.171 122.820 0.023 0.000 2.466 202 A HA 0.527 4.842 4.320 -0.007 0.000 0.238 202 A C 1.117 178.703 177.584 0.004 0.000 1.074 202 A CA 1.044 53.083 52.037 0.003 0.000 0.774 202 A CB 0.283 19.259 19.000 -0.040 0.000 1.015 202 A HN 0.211 nan 8.150 nan 0.000 0.498 203 D N 0.053 120.454 120.400 0.002 0.000 2.323 203 D HA 0.198 4.834 4.640 -0.007 0.000 0.218 203 D C 0.042 176.347 176.300 0.007 0.000 0.973 203 D CA 1.025 55.031 54.000 0.011 0.000 0.890 203 D CB 0.210 41.022 40.800 0.020 0.000 1.011 203 D HN 0.429 nan 8.370 nan 0.000 0.499 204 L N 0.536 121.755 121.223 -0.007 0.000 2.409 204 L HA 0.442 4.778 4.340 -0.007 0.000 0.262 204 L C -1.014 175.833 176.870 -0.038 0.000 0.992 204 L CA -0.792 54.046 54.840 -0.004 0.000 0.817 204 L CB 3.395 45.463 42.059 0.015 0.000 1.350 204 L HN -0.354 nan 8.230 nan 0.000 0.411 205 V N 2.479 122.378 119.914 -0.024 0.000 2.656 205 V HA 0.582 4.697 4.120 -0.007 0.000 0.307 205 V C -0.574 175.491 176.094 -0.049 0.000 1.051 205 V CA -0.621 61.633 62.300 -0.077 0.000 0.893 205 V CB 2.563 34.356 31.823 -0.049 0.000 0.999 205 V HN 0.408 nan 8.190 nan 0.000 0.426 206 V N 3.940 123.778 119.914 -0.127 0.000 2.680 206 V HA 0.624 4.739 4.120 -0.007 0.000 0.309 206 V C -1.046 174.937 176.094 -0.185 0.000 1.052 206 V CA -0.617 61.655 62.300 -0.047 0.000 0.908 206 V CB 2.179 34.032 31.823 0.049 0.000 1.001 206 V HN 0.995 nan 8.190 nan 0.000 0.431 207 H N 0.823 119.918 119.070 0.042 0.000 2.806 207 H HA 0.469 5.020 4.556 -0.007 0.000 0.367 207 H C -0.390 174.955 175.328 0.029 0.000 1.136 207 H CA -0.378 55.697 56.048 0.046 0.000 1.178 207 H CB 1.911 31.707 29.762 0.057 0.000 1.718 207 H HN 0.578 nan 8.280 nan 0.000 0.540 208 S N 2.017 117.812 115.700 0.158 0.000 2.592 208 S HA 0.364 4.829 4.470 -0.007 0.000 0.305 208 S C 1.101 175.757 174.600 0.093 0.000 1.118 208 S CA -0.210 58.028 58.200 0.064 0.000 1.075 208 S CB -0.207 62.977 63.200 -0.027 0.000 1.107 208 S HN 0.779 nan 8.310 nan 0.000 0.503 209 A N 4.443 127.314 122.820 0.085 0.000 2.216 209 A HA 0.116 4.431 4.320 -0.007 0.000 0.214 209 A C 1.376 178.982 177.584 0.037 0.000 1.160 209 A CA 0.749 52.819 52.037 0.055 0.000 0.725 209 A CB -0.826 18.192 19.000 0.030 0.000 0.784 209 A HN 0.700 nan 8.150 nan 0.000 0.472 213 L N 0.128 121.452 121.223 0.168 0.000 2.012 213 L HA -0.249 4.086 4.340 -0.007 0.000 0.210 213 L C 2.530 179.453 176.870 0.088 0.000 1.073 213 L CA 2.192 57.085 54.840 0.089 0.000 0.748 213 L CB -0.480 41.586 42.059 0.012 0.000 0.891 213 L HN 0.336 nan 8.230 nan 0.000 0.431 214 S N -0.606 115.144 115.700 0.083 0.000 2.357 214 S HA -0.077 4.389 4.470 -0.007 0.000 0.221 214 S C 1.776 176.510 174.600 0.222 0.000 1.031 214 S CA 1.357 59.622 58.200 0.107 0.000 0.982 214 S CB -0.272 62.972 63.200 0.073 0.000 0.853 214 S HN 0.633 nan 8.310 nan 0.000 0.458 215 G N 0.081 108.959 108.800 0.130 0.000 2.220 215 G HA2 -0.280 3.676 3.960 -0.007 0.000 0.269 215 G HA3 -0.280 3.676 3.960 -0.007 0.000 0.269 215 G C 0.405 175.218 174.900 -0.145 0.000 0.977 215 G CA 1.056 46.181 45.100 0.042 0.000 0.634 215 G HN 0.721 nan 8.290 nan 0.000 0.539 216 H N -0.712 118.362 119.070 0.007 0.000 2.785 216 H HA 0.457 5.009 4.556 -0.007 0.000 0.268 216 H C 1.870 177.193 175.328 -0.009 0.000 1.153 216 H CA 0.281 56.328 56.048 -0.001 0.000 1.111 216 H CB 0.481 30.239 29.762 -0.006 0.000 1.633 216 H HN 1.102 nan 8.280 nan 0.000 0.576 217 G N 1.850 110.691 108.800 0.067 0.000 2.233 217 G HA2 -0.371 3.585 3.960 -0.007 0.000 0.270 217 G HA3 -0.371 3.585 3.960 -0.007 0.000 0.270 217 G C 0.673 175.600 174.900 0.046 0.000 1.011 217 G CA 1.071 46.191 45.100 0.033 0.000 0.762 217 G HN 0.623 nan 8.290 nan 0.000 0.511 218 D N -0.789 119.649 120.400 0.063 0.000 2.407 218 D HA 0.229 4.865 4.640 -0.007 0.000 0.208 218 D C 1.214 177.545 176.300 0.050 0.000 1.083 218 D CA 0.591 54.622 54.000 0.052 0.000 0.844 218 D CB -0.033 40.797 40.800 0.050 0.000 0.967 218 D HN 0.917 nan 8.370 nan 0.000 0.506 219 I N -3.329 117.267 120.570 0.045 0.000 2.934 219 I HA 0.650 4.816 4.170 -0.007 0.000 0.306 219 I C -1.245 174.894 176.117 0.037 0.000 1.110 219 I CA -0.894 60.433 61.300 0.045 0.000 1.019 219 I CB 2.672 40.693 38.000 0.035 0.000 1.227 219 I HN -0.382 nan 8.210 nan 0.000 0.434 220 T N 3.214 117.791 114.554 0.039 0.000 2.792 220 T HA 0.852 5.198 4.350 -0.007 0.000 0.280 220 T C -0.463 174.257 174.700 0.033 0.000 0.990 220 T CA -0.452 61.668 62.100 0.034 0.000 0.960 220 T CB 1.401 70.291 68.868 0.036 0.000 0.939 220 T HN 0.963 nan 8.240 nan 0.000 0.439 221 A N 2.078 124.916 122.820 0.029 0.000 2.608 221 A HA 0.900 5.216 4.320 -0.007 0.000 0.292 221 A C -0.546 177.059 177.584 0.035 0.000 1.066 221 A CA -0.732 51.323 52.037 0.031 0.000 0.676 221 A CB 1.446 20.462 19.000 0.027 0.000 1.277 221 A HN 1.055 nan 8.150 nan 0.000 0.413 222 G N 0.071 108.894 108.800 0.038 0.000 2.563 222 G HA2 0.669 4.625 3.960 -0.007 0.000 0.302 222 G HA3 0.669 4.625 3.960 -0.007 0.000 0.302 222 G C -1.268 173.669 174.900 0.061 0.000 1.301 222 G CA -0.491 44.640 45.100 0.051 0.000 0.965 222 G HN 0.600 nan 8.290 nan 0.000 0.480 223 I N 0.551 121.179 120.570 0.097 0.000 2.686 223 I HA 0.472 4.638 4.170 -0.007 0.000 0.295 223 I C -0.761 175.435 176.117 0.130 0.000 1.114 223 I CA -0.870 60.491 61.300 0.102 0.000 1.038 223 I CB 1.966 40.025 38.000 0.098 0.000 1.238 223 I HN 0.194 nan 8.210 nan 0.000 0.420 224 V N 5.698 125.669 119.914 0.097 0.000 2.588 224 V HA 0.625 4.741 4.120 -0.007 0.000 0.304 224 V C -0.403 175.739 176.094 0.081 0.000 1.042 224 V CA -0.674 61.677 62.300 0.085 0.000 0.877 224 V CB 2.736 34.593 31.823 0.056 0.000 0.996 224 V HN 0.460 nan 8.190 nan 0.000 0.425 225 V N 3.144 123.108 119.914 0.083 0.000 2.709 225 V HA 1.040 5.155 4.120 -0.007 0.000 0.308 225 V C 0.417 176.539 176.094 0.048 0.000 1.062 225 V CA 0.384 62.725 62.300 0.068 0.000 0.901 225 V CB 1.587 33.463 31.823 0.089 0.000 1.003 225 V HN 1.169 nan 8.190 nan 0.000 0.425 226 G N 2.261 111.083 108.800 0.037 0.000 2.435 226 G HA2 0.487 4.443 3.960 -0.007 0.000 0.296 226 G HA3 0.487 4.443 3.960 -0.007 0.000 0.296 226 G C -0.489 174.427 174.900 0.026 0.000 1.240 226 G CA 0.100 45.217 45.100 0.029 0.000 0.872 226 G HN 1.004 nan 8.290 nan 0.000 0.480 227 S N -0.458 115.256 115.700 0.023 0.000 2.593 227 S HA 0.274 4.740 4.470 -0.007 0.000 0.269 227 S C 1.256 175.869 174.600 0.022 0.000 1.334 227 S CA 0.677 58.890 58.200 0.022 0.000 1.015 227 S CB 1.751 64.963 63.200 0.021 0.000 0.912 227 S HN 0.798 nan 8.310 nan 0.000 0.541 228 Q N 1.967 121.779 119.800 0.020 0.000 2.096 228 Q HA -0.059 4.277 4.340 -0.007 0.000 0.204 228 Q C 2.207 178.218 176.000 0.018 0.000 0.982 228 Q CA 2.195 58.009 55.803 0.018 0.000 0.850 228 Q CB -1.026 27.721 28.738 0.016 0.000 0.901 228 Q HN 0.956 nan 8.270 nan 0.000 0.422 229 A N -0.019 122.812 122.820 0.018 0.000 1.877 229 A HA -0.161 4.154 4.320 -0.007 0.000 0.216 229 A C 2.096 179.693 177.584 0.021 0.000 1.186 229 A CA 1.561 53.609 52.037 0.018 0.000 0.620 229 A CB -0.801 18.209 19.000 0.018 0.000 0.822 229 A HN 0.448 nan 8.150 nan 0.000 0.443 230 L N -0.679 120.557 121.223 0.023 0.000 2.027 230 L HA -0.128 4.208 4.340 -0.007 0.000 0.206 230 L C 2.538 179.425 176.870 0.027 0.000 1.074 230 L CA 0.991 55.847 54.840 0.026 0.000 0.745 230 L CB -0.495 41.580 42.059 0.027 0.000 0.898 230 L HN 0.245 nan 8.230 nan 0.000 0.433 231 V N -0.340 119.590 119.914 0.026 0.000 2.343 231 V HA -0.282 3.834 4.120 -0.007 0.000 0.247 231 V C 2.084 178.192 176.094 0.023 0.000 1.051 231 V CA 1.773 64.089 62.300 0.027 0.000 1.036 231 V CB -0.550 31.289 31.823 0.026 0.000 0.654 231 V HN 0.415 nan 8.190 nan 0.000 0.451 232 D N 0.004 120.416 120.400 0.020 0.000 2.123 232 D HA -0.152 4.484 4.640 -0.007 0.000 0.196 232 D C 2.435 178.746 176.300 0.018 0.000 0.992 232 D CA 1.276 55.285 54.000 0.016 0.000 0.833 232 D CB -0.234 40.574 40.800 0.013 0.000 0.954 232 D HN 0.387 nan 8.370 nan 0.000 0.455 233 R N 0.040 120.553 120.500 0.022 0.000 2.081 233 R HA -0.011 4.325 4.340 -0.007 0.000 0.235 233 R C 2.557 178.875 176.300 0.030 0.000 1.131 233 R CA 0.745 56.859 56.100 0.025 0.000 0.960 233 R CB -0.257 30.060 30.300 0.028 0.000 0.856 233 R HN 0.244 nan 8.270 nan 0.000 0.436 234 I N 0.280 120.871 120.570 0.034 0.000 2.286 234 I HA -0.273 3.893 4.170 -0.007 0.000 0.248 234 I C 2.794 178.931 176.117 0.033 0.000 1.115 234 I CA 1.110 62.435 61.300 0.040 0.000 1.392 234 I CB -0.299 37.726 38.000 0.041 0.000 1.065 234 I HN 0.176 nan 8.210 nan 0.000 0.418 235 R N 1.575 122.090 120.500 0.026 0.000 2.070 235 R HA -0.144 4.191 4.340 -0.007 0.000 0.233 235 R C 2.245 178.555 176.300 0.016 0.000 1.137 235 R CA 1.528 57.640 56.100 0.020 0.000 0.945 235 R CB -0.210 30.099 30.300 0.015 0.000 0.845 235 R HN 0.322 nan 8.270 nan 0.000 0.430 236 L N -0.111 121.121 121.223 0.014 0.000 2.395 236 L HA -0.067 4.269 4.340 -0.007 0.000 0.218 236 L C 2.013 178.887 176.870 0.007 0.000 1.130 236 L CA 0.911 55.757 54.840 0.010 0.000 0.826 236 L CB -0.060 42.004 42.059 0.009 0.000 0.941 236 L HN 0.346 nan 8.230 nan 0.000 0.451 237 Q N -1.069 118.738 119.800 0.012 0.000 2.612 237 Q HA 0.138 4.473 4.340 -0.007 0.000 0.193 237 Q C 2.199 178.202 176.000 0.005 0.000 0.828 237 Q CA 0.578 56.385 55.803 0.006 0.000 0.851 237 Q CB -0.388 28.360 28.738 0.018 0.000 1.178 237 Q HN 0.293 nan 8.270 nan 0.000 0.634 238 G N 1.666 110.490 108.800 0.039 0.000 2.491 238 G HA2 -0.277 3.679 3.960 -0.007 0.000 0.218 238 G HA3 -0.277 3.679 3.960 -0.007 0.000 0.218 238 G C 1.353 176.273 174.900 0.034 0.000 1.180 238 G CA 1.253 46.393 45.100 0.066 0.000 0.774 238 G HN 0.163 nan 8.290 nan 0.000 0.562 239 L N 0.691 121.932 121.223 0.029 0.000 1.993 239 L HA 0.198 4.534 4.340 -0.007 0.000 0.206 239 L C 2.668 179.540 176.870 0.003 0.000 1.074 239 L CA 2.645 57.496 54.840 0.019 0.000 0.746 239 L CB -0.898 41.175 42.059 0.022 0.000 0.896 239 L HN 0.262 nan 8.230 nan 0.000 0.435 240 K N -1.073 119.328 120.400 0.002 0.000 2.063 240 K HA -0.194 4.122 4.320 -0.007 0.000 0.208 240 K C 1.151 177.740 176.600 -0.019 0.000 1.048 240 K CA 2.119 58.404 56.287 -0.003 0.000 0.928 240 K CB -0.075 32.426 32.500 0.002 0.000 0.713 240 K HN 0.516 nan 8.250 nan 0.000 0.442 241 D N -1.080 119.298 120.400 -0.035 0.000 2.455 241 D HA 0.058 4.694 4.640 -0.007 0.000 0.228 241 D C 1.624 177.857 176.300 -0.111 0.000 1.070 241 D CA 0.521 54.483 54.000 -0.062 0.000 0.881 241 D CB 0.286 41.049 40.800 -0.062 0.000 1.087 241 D HN 0.254 nan 8.370 nan 0.000 0.498 242 M N 0.178 119.697 119.600 -0.134 0.000 2.414 242 M HA 0.054 4.530 4.480 -0.007 0.000 0.251 242 M C 1.525 177.697 176.300 -0.213 0.000 1.116 242 M CA 0.784 55.928 55.300 -0.260 0.000 1.056 242 M CB 0.700 33.069 32.600 -0.385 0.000 1.388 242 M HN -0.002 nan 8.290 nan 0.000 0.487 243 T N -5.250 109.256 114.554 -0.079 0.000 3.105 243 T HA 0.277 4.623 4.350 -0.007 0.000 0.257 243 T C 1.465 176.159 174.700 -0.010 0.000 0.949 243 T CA 0.689 62.776 62.100 -0.020 0.000 0.959 243 T CB 0.196 69.089 68.868 0.041 0.000 1.205 243 T HN 0.362 nan 8.240 nan 0.000 0.496 244 G N 2.149 110.943 108.800 -0.009 0.000 2.225 244 G HA2 -0.062 3.894 3.960 -0.007 0.000 0.267 244 G HA3 -0.062 3.894 3.960 -0.007 0.000 0.267 244 G C 0.427 175.334 174.900 0.012 0.000 1.024 244 G CA 0.112 45.212 45.100 0.001 0.000 0.784 244 G HN 1.452 nan 8.290 nan 0.000 0.507 245 A N 0.160 122.989 122.820 0.016 0.000 3.063 245 A HA 0.595 4.911 4.320 -0.007 0.000 0.263 245 A C 0.874 178.472 177.584 0.024 0.000 1.736 245 A CA 0.127 52.176 52.037 0.020 0.000 1.408 245 A CB 0.055 19.066 19.000 0.018 0.000 1.108 245 A HN 1.015 nan 8.150 nan 0.000 0.621 246 V N 2.062 121.991 119.914 0.026 0.000 2.508 246 V HA 0.107 4.223 4.120 -0.007 0.000 0.281 246 V C 0.360 176.475 176.094 0.035 0.000 1.041 246 V CA -0.303 62.016 62.300 0.031 0.000 1.016 246 V CB 0.942 32.785 31.823 0.034 0.000 0.984 246 V HN 0.674 nan 8.190 nan 0.000 0.478 247 L N 5.174 126.420 121.223 0.038 0.000 2.326 247 L HA 0.428 4.764 4.340 -0.007 0.000 0.278 247 L C 0.618 177.520 176.870 0.053 0.000 1.092 247 L CA 0.734 55.599 54.840 0.042 0.000 0.810 247 L CB 1.565 43.647 42.059 0.037 0.000 1.153 247 L HN 0.747 nan 8.230 nan 0.000 0.439 248 S N 5.491 121.227 115.700 0.061 0.000 2.549 248 S HA 0.304 4.769 4.470 -0.007 0.000 0.279 248 S C -1.664 172.988 174.600 0.088 0.000 1.321 248 S CA -0.816 57.430 58.200 0.077 0.000 1.054 248 S CB 0.837 64.091 63.200 0.089 0.000 0.899 248 S HN 0.658 nan 8.310 nan 0.000 0.497 249 P HA -0.158 nan 4.420 nan 0.000 0.216 249 P C 1.416 178.764 177.300 0.081 0.000 1.150 249 P CA 1.067 64.224 63.100 0.096 0.000 0.837 249 P CB -0.108 31.667 31.700 0.124 0.000 0.786 250 H N 0.293 119.371 119.070 0.012 0.000 2.319 250 H HA -0.143 4.409 4.556 -0.007 0.000 0.299 250 H C 1.096 176.418 175.328 -0.010 0.000 1.092 250 H CA 2.060 58.105 56.048 -0.005 0.000 1.302 250 H CB -0.468 29.289 29.762 -0.008 0.000 1.373 250 H HN 0.013 nan 8.280 nan 0.000 0.497 251 D N 0.377 120.822 120.400 0.075 0.000 2.178 251 D HA -0.018 4.618 4.640 -0.007 0.000 0.202 251 D C 2.296 178.568 176.300 -0.048 0.000 0.974 251 D CA 1.216 55.221 54.000 0.008 0.000 0.841 251 D CB -0.351 40.503 40.800 0.090 0.000 0.953 251 D HN 0.492 nan 8.370 nan 0.000 0.478 252 A N 0.728 123.535 122.820 -0.021 0.000 1.933 252 A HA -0.010 4.306 4.320 -0.007 0.000 0.218 252 A C 2.251 179.794 177.584 -0.069 0.000 1.175 252 A CA 1.909 53.930 52.037 -0.027 0.000 0.628 252 A CB -0.714 18.287 19.000 0.002 0.000 0.814 252 A HN 0.228 nan 8.150 nan 0.000 0.444 253 A N -0.335 122.424 122.820 -0.102 0.000 1.898 253 A HA -0.001 4.315 4.320 -0.007 0.000 0.216 253 A C 2.159 179.641 177.584 -0.171 0.000 1.181 253 A CA 1.387 53.340 52.037 -0.139 0.000 0.620 253 A CB -0.551 18.356 19.000 -0.156 0.000 0.819 253 A HN 0.458 nan 8.150 nan 0.000 0.442 254 L N -0.969 120.123 121.223 -0.218 0.000 2.083 254 L HA -0.156 4.180 4.340 -0.007 0.000 0.209 254 L C 2.540 179.332 176.870 -0.129 0.000 1.083 254 L CA 1.048 55.767 54.840 -0.201 0.000 0.752 254 L CB -0.405 41.522 42.059 -0.221 0.000 0.899 254 L HN 0.484 nan 8.230 nan 0.000 0.433 255 L N -0.383 120.785 121.223 -0.091 0.000 2.046 255 L HA -0.206 4.130 4.340 -0.007 0.000 0.208 255 L C 2.381 179.216 176.870 -0.059 0.000 1.077 255 L CA 1.796 56.605 54.840 -0.051 0.000 0.747 255 L CB -0.390 41.650 42.059 -0.032 0.000 0.896 255 L HN 0.178 nan 8.230 nan 0.000 0.432 256 M N -1.177 118.374 119.600 -0.081 0.000 2.175 256 M HA -0.179 4.297 4.480 -0.007 0.000 0.264 256 M C 2.426 178.666 176.300 -0.100 0.000 1.063 256 M CA 1.426 56.673 55.300 -0.089 0.000 1.119 256 M CB -0.372 32.163 32.600 -0.108 0.000 1.377 256 M HN 0.262 nan 8.290 nan 0.000 0.415 257 R N 0.435 120.864 120.500 -0.119 0.000 2.073 257 R HA -0.129 4.207 4.340 -0.007 0.000 0.234 257 R C 2.218 178.457 176.300 -0.102 0.000 1.134 257 R CA 1.781 57.803 56.100 -0.130 0.000 0.952 257 R CB -0.524 29.677 30.300 -0.165 0.000 0.850 257 R HN 0.442 nan 8.270 nan 0.000 0.433 258 G N 0.978 109.730 108.800 -0.080 0.000 2.418 258 G HA2 -0.223 3.733 3.960 -0.007 0.000 0.217 258 G HA3 -0.223 3.733 3.960 -0.007 0.000 0.217 258 G C 1.467 176.395 174.900 0.047 0.000 1.158 258 G CA 0.744 45.858 45.100 0.022 0.000 0.771 258 G HN 0.289 nan 8.290 nan 0.000 0.545 259 I N 0.341 120.912 120.570 0.001 0.000 2.454 259 I HA -0.148 4.018 4.170 -0.007 0.000 0.254 259 I C 2.566 178.670 176.117 -0.022 0.000 1.156 259 I CA 0.945 62.241 61.300 -0.006 0.000 1.433 259 I CB -0.083 37.894 38.000 -0.039 0.000 1.082 259 I HN 0.139 nan 8.210 nan 0.000 0.432 260 K N 0.183 120.558 120.400 -0.042 0.000 2.360 260 K HA -0.110 4.206 4.320 -0.007 0.000 0.201 260 K C 1.462 178.044 176.600 -0.029 0.000 1.046 260 K CA 1.694 57.947 56.287 -0.056 0.000 0.945 260 K CB -0.136 32.315 32.500 -0.082 0.000 0.750 260 K HN 0.467 nan 8.250 nan 0.000 0.464 261 T N -2.237 112.316 114.554 -0.001 0.000 3.132 261 T HA 0.122 4.467 4.350 -0.007 0.000 0.274 261 T C 1.295 175.983 174.700 -0.020 0.000 1.011 261 T CA -0.425 61.674 62.100 -0.002 0.000 0.899 261 T CB 0.119 69.006 68.868 0.031 0.000 1.089 261 T HN -0.045 nan 8.240 nan 0.000 0.543 262 L N 3.605 124.821 121.223 -0.011 0.000 1.990 262 L HA -0.152 4.184 4.340 -0.007 0.000 0.213 262 L C 2.134 178.852 176.870 -0.253 0.000 1.072 262 L CA 2.734 57.553 54.840 -0.036 0.000 0.755 262 L CB -1.004 41.087 42.059 0.053 0.000 0.889 262 L HN 0.633 nan 8.230 nan 0.000 0.432 263 N N -1.052 117.409 118.700 -0.400 0.000 2.104 263 N HA -0.239 4.497 4.740 -0.007 0.000 0.190 263 N C 1.838 177.051 175.510 -0.495 0.000 1.024 263 N CA 1.914 54.382 53.050 -0.971 0.000 0.853 263 N CB -0.770 37.354 38.487 -0.606 0.000 1.008 263 N HN 0.456 nan 8.380 nan 0.000 0.424 264 L N -0.133 120.960 121.223 -0.217 0.000 2.027 264 L HA -0.038 4.298 4.340 -0.007 0.000 0.206 264 L C 2.821 179.630 176.870 -0.101 0.000 1.074 264 L CA 1.163 55.936 54.840 -0.112 0.000 0.745 264 L CB -0.415 41.606 42.059 -0.064 0.000 0.898 264 L HN 0.206 nan 8.230 nan 0.000 0.433 265 R N -0.619 119.825 120.500 -0.092 0.000 2.073 265 R HA -0.123 4.213 4.340 -0.007 0.000 0.234 265 R C 2.328 178.634 176.300 0.011 0.000 1.134 265 R CA 1.227 57.279 56.100 -0.079 0.000 0.952 265 R CB -0.281 30.021 30.300 0.004 0.000 0.850 265 R HN 0.224 nan 8.270 nan 0.000 0.433 266 M N 0.860 120.487 119.600 0.045 0.000 2.159 266 M HA -0.138 4.338 4.480 -0.007 0.000 0.263 266 M C 1.325 177.700 176.300 0.125 0.000 1.063 266 M CA 1.497 56.865 55.300 0.113 0.000 1.110 266 M CB -0.806 31.835 32.600 0.068 0.000 1.374 266 M HN 0.021 nan 8.290 nan 0.000 0.411 267 D N -0.141 120.303 120.400 0.074 0.000 2.123 267 D HA -0.169 4.467 4.640 -0.007 0.000 0.196 267 D C 2.154 178.484 176.300 0.050 0.000 0.992 267 D CA 1.203 55.259 54.000 0.093 0.000 0.833 267 D CB -0.213 40.624 40.800 0.061 0.000 0.954 267 D HN 0.153 nan 8.370 nan 0.000 0.455 268 R N 0.131 120.623 120.500 -0.013 0.000 2.090 268 R HA -0.074 4.262 4.340 -0.007 0.000 0.228 268 R C 2.110 178.394 176.300 -0.028 0.000 1.110 268 R CA 1.327 57.393 56.100 -0.056 0.000 0.973 268 R CB -0.677 29.539 30.300 -0.141 0.000 0.869 268 R HN 0.313 nan 8.270 nan 0.000 0.440 269 H N -0.766 118.325 119.070 0.036 0.000 2.319 269 H HA -0.126 4.426 4.556 -0.007 0.000 0.299 269 H C 2.106 177.481 175.328 0.079 0.000 1.092 269 H CA 1.924 58.014 56.048 0.070 0.000 1.302 269 H CB -0.459 29.374 29.762 0.117 0.000 1.373 269 H HN 0.261 nan 8.280 nan 0.000 0.497 270 C N 0.572 119.994 119.300 0.205 0.000 2.446 270 C HA -0.011 4.445 4.460 -0.007 0.000 0.277 270 C C 3.147 178.222 174.990 0.141 0.000 1.275 270 C CA 0.719 59.843 59.018 0.176 0.000 1.727 270 C CB -1.033 26.784 27.740 0.128 0.000 2.010 270 C HN 0.624 nan 8.230 nan 0.000 0.486 271 A N 1.072 123.948 122.820 0.093 0.000 1.877 271 A HA -0.225 4.091 4.320 -0.007 0.000 0.216 271 A C 1.907 179.518 177.584 0.044 0.000 1.186 271 A CA 2.049 54.123 52.037 0.061 0.000 0.620 271 A CB -0.898 18.123 19.000 0.035 0.000 0.822 271 A HN 0.775 nan 8.150 nan 0.000 0.443 272 N N -0.146 118.578 118.700 0.039 0.000 2.084 272 N HA -0.109 4.626 4.740 -0.007 0.000 0.190 272 N C 2.051 177.570 175.510 0.016 0.000 1.030 272 N CA 1.036 54.099 53.050 0.022 0.000 0.849 272 N CB -0.249 38.252 38.487 0.022 0.000 1.012 272 N HN 0.490 nan 8.380 nan 0.000 0.423 273 A N 1.031 123.874 122.820 0.039 0.000 1.883 273 A HA -0.267 4.048 4.320 -0.007 0.000 0.217 273 A C 2.148 179.556 177.584 -0.293 0.000 1.186 273 A CA 1.609 53.602 52.037 -0.073 0.000 0.624 273 A CB -0.784 18.246 19.000 0.049 0.000 0.822 273 A HN 0.268 nan 8.150 nan 0.000 0.444 274 Q N -0.140 119.593 119.800 -0.113 0.000 2.061 274 Q HA -0.132 4.204 4.340 -0.007 0.000 0.204 274 Q C 1.904 177.863 176.000 -0.068 0.000 0.984 274 Q CA 2.324 58.090 55.803 -0.062 0.000 0.846 274 Q CB -0.642 28.170 28.738 0.122 0.000 0.902 274 Q HN 0.348 nan 8.270 nan 0.000 0.421 275 V N 0.186 120.084 119.914 -0.027 0.000 2.287 275 V HA -0.243 3.872 4.120 -0.007 0.000 0.248 275 V C 2.227 178.319 176.094 -0.002 0.000 1.053 275 V CA 1.644 63.942 62.300 -0.003 0.000 1.027 275 V CB -0.657 31.162 31.823 -0.006 0.000 0.646 275 V HN 0.361 nan 8.190 nan 0.000 0.447 276 L N 0.353 121.552 121.223 -0.041 0.000 2.083 276 L HA -0.097 4.239 4.340 -0.007 0.000 0.209 276 L C 2.491 179.343 176.870 -0.031 0.000 1.083 276 L CA 2.240 57.068 54.840 -0.020 0.000 0.752 276 L CB -1.066 40.986 42.059 -0.013 0.000 0.899 276 L HN 0.277 nan 8.230 nan 0.000 0.433 277 A N -1.053 121.657 122.820 -0.183 0.000 1.877 277 A HA -0.224 4.092 4.320 -0.007 0.000 0.216 277 A C 2.187 179.730 177.584 -0.067 0.000 1.186 277 A CA 1.731 53.640 52.037 -0.214 0.000 0.620 277 A CB -0.544 18.140 19.000 -0.527 0.000 0.822 277 A HN 0.533 nan 8.150 nan 0.000 0.443 278 E N -1.501 118.688 120.200 -0.018 0.000 2.153 278 E HA -0.150 4.196 4.350 -0.007 0.000 0.194 278 E C 1.683 178.296 176.600 0.022 0.000 0.988 278 E CA 1.152 57.563 56.400 0.017 0.000 0.811 278 E CB -0.236 29.488 29.700 0.039 0.000 0.746 278 E HN 0.725 nan 8.360 nan 0.000 0.466 279 F N 1.278 121.175 119.950 -0.088 0.000 2.084 279 F HA -0.192 4.333 4.527 -0.004 0.000 0.296 279 F C 1.869 177.593 175.800 -0.126 0.000 1.111 279 F CA 1.044 58.990 58.000 -0.090 0.000 1.224 279 F CB -0.069 38.880 39.000 -0.085 0.000 0.991 279 F HN -0.057 nan 8.300 nan 0.000 0.471 280 L N 0.615 121.760 121.223 -0.130 0.000 2.127 280 L HA -0.180 4.156 4.340 -0.007 0.000 0.211 280 L C 2.678 179.368 176.870 -0.300 0.000 1.089 280 L CA 1.789 56.433 54.840 -0.326 0.000 0.757 280 L CB -2.306 39.520 42.059 -0.390 0.000 0.899 280 L HN 0.361 nan 8.230 nan 0.000 0.434 281 A N -0.524 122.181 122.820 -0.191 0.000 2.172 281 A HA -0.147 4.169 4.320 -0.007 0.000 0.216 281 A C 2.210 179.698 177.584 -0.160 0.000 1.154 281 A CA 0.905 52.863 52.037 -0.132 0.000 0.701 281 A CB -0.331 18.632 19.000 -0.061 0.000 0.789 281 A HN 0.415 nan 8.150 nan 0.000 0.465 282 R N -0.786 119.565 120.500 -0.248 0.000 2.397 282 R HA 0.115 4.451 4.340 -0.007 0.000 0.241 282 R C -0.410 175.714 176.300 -0.293 0.000 0.914 282 R CA -0.086 55.870 56.100 -0.240 0.000 1.071 282 R CB 0.268 30.424 30.300 -0.240 0.000 1.116 282 R HN 0.409 nan 8.270 nan 0.000 0.524 283 Q N 0.754 120.334 119.800 -0.367 0.000 2.256 283 Q HA 0.185 4.520 4.340 -0.007 0.000 0.254 283 Q C -1.963 173.924 176.000 -0.188 0.000 0.916 283 Q CA -2.286 53.323 55.803 -0.323 0.000 0.932 283 Q CB 1.306 29.793 28.738 -0.418 0.000 1.207 283 Q HN -0.125 nan 8.270 nan 0.000 0.426 284 P HA -0.181 nan 4.420 nan 0.000 0.215 284 P C 0.700 177.959 177.300 -0.068 0.000 1.153 284 P CA 1.356 64.405 63.100 -0.085 0.000 0.853 284 P CB 0.442 32.104 31.700 -0.064 0.000 0.788 285 Q N -1.082 118.679 119.800 -0.066 0.000 2.364 285 Q HA -0.035 4.301 4.340 -0.007 0.000 0.209 285 Q C 0.302 176.277 176.000 -0.042 0.000 0.977 285 Q CA 0.647 56.425 55.803 -0.041 0.000 0.885 285 Q CB -0.582 28.145 28.738 -0.020 0.000 0.941 285 Q HN 0.136 nan 8.270 nan 0.000 0.464 286 V N 1.282 121.155 119.914 -0.068 0.000 2.364 286 V HA 0.061 4.177 4.120 -0.007 0.000 0.272 286 V C 0.846 176.917 176.094 -0.040 0.000 1.036 286 V CA -0.244 62.032 62.300 -0.039 0.000 0.880 286 V CB 1.420 33.177 31.823 -0.111 0.000 0.991 286 V HN 0.112 nan 8.190 nan 0.000 0.460 287 E N 4.332 124.519 120.200 -0.021 0.000 2.086 287 E HA 0.085 4.431 4.350 -0.007 0.000 0.190 287 E C 0.159 176.739 176.600 -0.033 0.000 0.975 287 E CA 0.648 57.030 56.400 -0.030 0.000 0.813 287 E CB 0.307 29.991 29.700 -0.028 0.000 0.768 287 E HN 0.531 nan 8.360 nan 0.000 0.457 288 L N 0.218 121.415 121.223 -0.043 0.000 2.409 288 L HA 0.480 4.816 4.340 -0.007 0.000 0.262 288 L C -1.677 175.132 176.870 -0.102 0.000 0.992 288 L CA -0.780 54.013 54.840 -0.078 0.000 0.817 288 L CB 1.937 43.925 42.059 -0.119 0.000 1.350 288 L HN -0.097 nan 8.230 nan 0.000 0.411 289 I N 3.006 123.530 120.570 -0.077 0.000 2.498 289 I HA 0.322 4.488 4.170 -0.007 0.000 0.290 289 I C -0.845 175.340 176.117 0.113 0.000 1.032 289 I CA -0.395 60.912 61.300 0.011 0.000 1.073 289 I CB 1.743 39.788 38.000 0.075 0.000 1.251 289 I HN 0.705 nan 8.210 nan 0.000 0.426 290 H N 6.189 125.438 119.070 0.299 0.000 2.683 290 H HA 0.388 4.940 4.556 -0.008 0.000 0.270 290 H C -1.482 174.070 175.328 0.374 0.000 1.201 290 H CA -0.410 55.859 56.048 0.369 0.000 1.277 290 H CB 0.952 30.904 29.762 0.317 0.000 1.400 290 H HN 0.433 nan 8.280 nan 0.000 0.504 291 Y N 3.537 123.985 120.300 0.247 0.000 2.362 291 Y HA 0.227 4.772 4.550 -0.008 0.000 0.326 291 Y C -2.503 173.185 175.900 -0.352 0.000 1.083 291 Y CA -2.845 55.244 58.100 -0.018 0.000 1.073 291 Y CB 1.952 40.447 38.460 0.057 0.000 1.211 291 Y HN 0.294 nan 8.280 nan 0.000 0.433 292 P HA -0.084 nan 4.420 nan 0.000 0.220 292 P C 1.289 178.252 177.300 -0.562 0.000 1.144 292 P CA 2.105 64.391 63.100 -1.357 0.000 0.800 292 P CB 0.315 31.392 31.700 -1.038 0.000 0.772 293 G N -1.359 107.018 108.800 -0.704 0.000 2.650 293 G HA2 -0.013 3.943 3.960 -0.007 0.000 0.214 293 G HA3 -0.013 3.943 3.960 -0.007 0.000 0.214 293 G C 0.363 175.434 174.900 0.285 0.000 1.136 293 G CA 0.017 45.101 45.100 -0.027 0.000 0.789 293 G HN 0.220 nan 8.290 nan 0.000 0.536 294 L N 0.648 122.025 121.223 0.257 0.000 2.292 294 L HA 0.405 4.740 4.340 -0.007 0.000 0.284 294 L C 1.760 178.595 176.870 -0.058 0.000 1.065 294 L CA -0.731 54.206 54.840 0.163 0.000 0.806 294 L CB 1.710 43.890 42.059 0.201 0.000 1.175 294 L HN 0.085 nan 8.230 nan 0.000 0.431 295 A N 1.874 124.468 122.820 -0.378 0.000 2.024 295 A HA -0.175 4.140 4.320 -0.007 0.000 0.220 295 A C 2.222 179.567 177.584 -0.399 0.000 1.164 295 A CA 1.938 53.441 52.037 -0.890 0.000 0.643 295 A CB -0.478 18.190 19.000 -0.553 0.000 0.806 295 A HN 0.876 nan 8.150 nan 0.000 0.451 296 S N -1.401 114.231 115.700 -0.114 0.000 2.481 296 S HA 0.022 4.487 4.470 -0.007 0.000 0.231 296 S C 0.551 175.217 174.600 0.110 0.000 0.996 296 S CA -0.143 58.057 58.200 0.000 0.000 0.942 296 S CB -0.652 62.567 63.200 0.032 0.000 0.768 296 S HN 0.379 nan 8.310 nan 0.000 0.520 297 F N 4.559 124.529 119.950 0.032 0.000 2.593 297 F HA 0.237 4.760 4.527 -0.007 0.000 0.393 297 F C -1.523 174.345 175.800 0.114 0.000 1.037 297 F CA -2.279 55.793 58.000 0.120 0.000 1.195 297 F CB 0.260 39.373 39.000 0.187 0.000 1.034 297 F HN 0.006 nan 8.300 nan 0.000 0.552 298 P HA -0.248 nan 4.420 nan 0.000 0.217 298 P C 0.146 177.300 177.300 -0.243 0.000 1.158 298 P CA 2.080 65.002 63.100 -0.297 0.000 0.887 298 P CB 0.066 31.557 31.700 -0.349 0.000 0.792 299 Q N -2.711 116.815 119.800 -0.457 0.000 2.286 299 Q HA 0.072 4.408 4.340 -0.007 0.000 0.281 299 Q C 0.806 176.941 176.000 0.226 0.000 0.897 299 Q CA -0.409 55.328 55.803 -0.110 0.000 1.023 299 Q CB -0.330 28.321 28.738 -0.144 0.000 1.151 299 Q HN 0.240 nan 8.270 nan 0.000 0.445 300 Y N 1.119 121.538 120.300 0.198 0.000 2.040 300 Y HA -0.365 4.181 4.550 -0.006 0.000 0.275 300 Y C 2.102 178.073 175.900 0.119 0.000 1.171 300 Y CA 2.449 60.701 58.100 0.254 0.000 1.123 300 Y CB -0.237 38.323 38.460 0.166 0.000 0.963 300 Y HN 0.156 nan 8.280 nan 0.000 0.493 301 T N 1.409 116.027 114.554 0.107 0.000 2.684 301 T HA -0.242 4.104 4.350 -0.007 0.000 0.267 301 T C 2.090 176.754 174.700 -0.059 0.000 1.036 301 T CA 1.619 63.707 62.100 -0.019 0.000 1.148 301 T CB -0.795 68.099 68.868 0.043 0.000 0.863 301 T HN 0.414 nan 8.240 nan 0.000 0.436 302 L N 0.609 121.821 121.223 -0.018 0.000 2.017 302 L HA -0.132 4.203 4.340 -0.007 0.000 0.208 302 L C 2.847 179.689 176.870 -0.047 0.000 1.073 302 L CA 1.600 56.419 54.840 -0.034 0.000 0.745 302 L CB -0.691 41.347 42.059 -0.034 0.000 0.894 302 L HN 0.309 nan 8.230 nan 0.000 0.432 303 A N 0.266 123.075 122.820 -0.018 0.000 1.892 303 A HA -0.269 4.047 4.320 -0.007 0.000 0.218 303 A C 2.193 179.689 177.584 -0.147 0.000 1.188 303 A CA 1.939 53.947 52.037 -0.050 0.000 0.631 303 A CB -0.605 18.396 19.000 0.002 0.000 0.822 303 A HN 0.493 nan 8.150 nan 0.000 0.447 304 R N -0.613 119.751 120.500 -0.227 0.000 2.285 304 R HA -0.067 4.269 4.340 -0.007 0.000 0.213 304 R C 2.164 178.371 176.300 -0.156 0.000 1.068 304 R CA 1.179 57.131 56.100 -0.247 0.000 1.004 304 R CB -0.180 29.907 30.300 -0.356 0.000 0.873 304 R HN 0.701 nan 8.270 nan 0.000 0.467 305 Q N -0.021 119.709 119.800 -0.117 0.000 2.212 305 Q HA -0.072 4.264 4.340 -0.007 0.000 0.199 305 Q C 1.653 177.609 176.000 -0.073 0.000 0.950 305 Q CA 0.948 56.702 55.803 -0.082 0.000 0.863 305 Q CB 0.377 29.078 28.738 -0.061 0.000 0.944 305 Q HN 0.442 nan 8.270 nan 0.000 0.465 306 Q N -0.729 119.026 119.800 -0.074 0.000 2.396 306 Q HA 0.180 4.516 4.340 -0.007 0.000 0.220 306 Q C 0.116 176.068 176.000 -0.080 0.000 0.900 306 Q CA 0.256 56.023 55.803 -0.061 0.000 0.925 306 Q CB 0.659 29.373 28.738 -0.039 0.000 1.065 306 Q HN 0.255 nan 8.270 nan 0.000 0.535 307 M N 0.603 120.139 119.600 -0.106 0.000 2.205 307 M HA 0.183 4.659 4.480 -0.007 0.000 0.344 307 M C 0.658 176.862 176.300 -0.161 0.000 1.085 307 M CA -0.376 54.845 55.300 -0.131 0.000 1.001 307 M CB 1.898 34.418 32.600 -0.134 0.000 1.626 307 M HN -0.006 nan 8.290 nan 0.000 0.442 308 S N 1.716 117.301 115.700 -0.193 0.000 2.453 308 S HA 0.048 4.513 4.470 -0.007 0.000 0.231 308 S C 0.434 174.918 174.600 -0.192 0.000 1.005 308 S CA 0.448 58.521 58.200 -0.212 0.000 0.949 308 S CB 0.018 63.037 63.200 -0.301 0.000 0.774 308 S HN 0.798 nan 8.310 nan 0.000 0.510 309 Q N 0.169 119.859 119.800 -0.182 0.000 2.418 309 Q HA 0.331 4.667 4.340 -0.007 0.000 0.282 309 Q C -2.539 173.377 176.000 -0.141 0.000 1.044 309 Q CA -2.174 53.551 55.803 -0.130 0.000 0.813 309 Q CB 2.180 30.862 28.738 -0.093 0.000 1.428 309 Q HN -0.005 nan 8.270 nan 0.000 0.402 310 P HA -0.099 nan 4.420 nan 0.000 0.231 310 P C 0.396 177.555 177.300 -0.236 0.000 1.158 310 P CA 1.467 64.390 63.100 -0.294 0.000 0.763 310 P CB 0.273 31.714 31.700 -0.431 0.000 0.805 311 G N -0.701 108.067 108.800 -0.054 0.000 2.756 311 G HA2 -0.008 3.948 3.960 -0.007 0.000 0.678 311 G HA3 -0.008 3.948 3.960 -0.007 0.000 0.678 311 G C 0.489 175.502 174.900 0.189 0.000 1.349 311 G CA -0.548 44.559 45.100 0.010 0.000 0.847 311 G HN 0.299 nan 8.290 nan 0.000 0.548 312 G N -0.721 108.171 108.800 0.154 0.000 3.393 312 G HA2 0.481 4.437 3.960 -0.007 0.000 0.255 312 G HA3 0.481 4.437 3.960 -0.007 0.000 0.255 312 G C 0.580 175.648 174.900 0.279 0.000 1.097 312 G CA 0.228 45.479 45.100 0.253 0.000 0.780 312 G HN 0.520 nan 8.290 nan 0.000 0.540 313 M N 1.113 120.894 119.600 0.303 0.000 2.300 313 M HA 0.550 5.026 4.480 -0.007 0.000 0.348 313 M C -0.735 175.798 176.300 0.388 0.000 1.151 313 M CA -0.825 54.645 55.300 0.284 0.000 1.046 313 M CB 1.560 34.301 32.600 0.236 0.000 1.647 313 M HN -0.139 nan 8.290 nan 0.000 0.451 314 I N 1.813 122.581 120.570 0.330 0.000 2.582 314 I HA 0.725 4.891 4.170 -0.007 0.000 0.292 314 I C -0.532 175.799 176.117 0.357 0.000 1.066 314 I CA -0.818 60.693 61.300 0.352 0.000 1.053 314 I CB 2.315 40.438 38.000 0.205 0.000 1.241 314 I HN 0.764 nan 8.210 nan 0.000 0.421 315 A N 6.413 129.467 122.820 0.390 0.000 2.374 315 A HA 0.911 5.226 4.320 -0.007 0.000 0.305 315 A C -1.091 176.678 177.584 0.308 0.000 1.053 315 A CA -0.385 51.847 52.037 0.325 0.000 0.726 315 A CB 1.039 20.265 19.000 0.376 0.000 1.229 315 A HN 0.663 nan 8.150 nan 0.000 0.431 316 F N -0.354 119.588 119.950 -0.014 0.000 2.685 316 F HA 0.837 5.359 4.527 -0.010 0.000 0.315 316 F C -0.676 175.024 175.800 -0.167 0.000 1.126 316 F CA -0.892 57.020 58.000 -0.148 0.000 0.950 316 F CB 1.374 40.289 39.000 -0.141 0.000 1.360 316 F HN 0.462 nan 8.300 nan 0.000 0.469 317 E N 2.400 122.538 120.200 -0.103 0.000 2.199 317 E HA 0.404 4.750 4.350 -0.007 0.000 0.265 317 E C -1.236 175.320 176.600 -0.073 0.000 0.882 317 E CA -1.025 55.269 56.400 -0.177 0.000 0.759 317 E CB 2.328 31.957 29.700 -0.117 0.000 1.148 317 E HN 0.383 nan 8.360 nan 0.000 0.412 318 L N 2.868 123.995 121.223 -0.160 0.000 2.436 318 L HA 0.171 4.507 4.340 -0.007 0.000 0.265 318 L C 1.437 178.270 176.870 -0.062 0.000 1.168 318 L CA 0.443 55.227 54.840 -0.093 0.000 0.815 318 L CB 0.491 42.451 42.059 -0.165 0.000 1.109 318 L HN 0.629 nan 8.230 nan 0.000 0.462 319 K N 1.865 122.243 120.400 -0.038 0.000 2.155 319 K HA -0.039 4.277 4.320 -0.007 0.000 0.203 319 K C 1.571 178.158 176.600 -0.021 0.000 1.052 319 K CA 1.068 57.339 56.287 -0.027 0.000 0.948 319 K CB 0.010 32.497 32.500 -0.021 0.000 0.728 319 K HN 0.888 nan 8.250 nan 0.000 0.448 320 G N 0.995 109.782 108.800 -0.022 0.000 2.956 320 G HA2 0.177 4.133 3.960 -0.007 0.000 0.207 320 G HA3 0.177 4.133 3.960 -0.007 0.000 0.207 320 G C 0.668 175.566 174.900 -0.005 0.000 1.162 320 G CA 0.338 45.432 45.100 -0.009 0.000 0.796 320 G HN 0.444 nan 8.290 nan 0.000 0.527 321 G N 0.264 109.056 108.800 -0.014 0.000 2.569 321 G HA2 -0.344 3.612 3.960 -0.007 0.000 0.259 321 G HA3 -0.344 3.612 3.960 -0.007 0.000 0.259 321 G C 1.096 176.019 174.900 0.038 0.000 1.263 321 G CA 0.080 45.185 45.100 0.009 0.000 0.928 321 G HN 0.660 nan 8.290 nan 0.000 0.572 322 I N 1.193 121.822 120.570 0.100 0.000 2.335 322 I HA -0.031 4.135 4.170 -0.007 0.000 0.251 322 I C 2.609 178.838 176.117 0.187 0.000 1.129 322 I CA 2.720 64.150 61.300 0.217 0.000 1.402 322 I CB -0.632 37.448 38.000 0.134 0.000 1.069 322 I HN 0.732 nan 8.210 nan 0.000 0.424 323 G N 0.045 108.900 108.800 0.091 0.000 2.402 323 G HA2 -0.234 3.722 3.960 -0.007 0.000 0.216 323 G HA3 -0.234 3.722 3.960 -0.007 0.000 0.216 323 G C 1.731 176.664 174.900 0.055 0.000 1.162 323 G CA 0.668 45.811 45.100 0.072 0.000 0.777 323 G HN 0.549 nan 8.290 nan 0.000 0.539 324 A N 0.924 123.758 122.820 0.022 0.000 1.873 324 A HA 0.182 4.498 4.320 -0.007 0.000 0.215 324 A C 2.721 180.287 177.584 -0.030 0.000 1.186 324 A CA 2.050 54.090 52.037 0.006 0.000 0.616 324 A CB -1.118 17.871 19.000 -0.019 0.000 0.823 324 A HN 0.521 nan 8.150 nan 0.000 0.442 325 G N -0.813 107.873 108.800 -0.189 0.000 2.442 325 G HA2 -0.261 3.694 3.960 -0.007 0.000 0.219 325 G HA3 -0.261 3.694 3.960 -0.007 0.000 0.219 325 G C 1.763 176.547 174.900 -0.193 0.000 1.141 325 G CA 1.027 45.799 45.100 -0.545 0.000 0.763 325 G HN 0.525 nan 8.290 nan 0.000 0.554 326 R N 0.096 120.642 120.500 0.076 0.000 2.075 326 R HA 0.041 4.376 4.340 -0.007 0.000 0.232 326 R C 2.777 179.147 176.300 0.117 0.000 1.126 326 R CA 0.847 57.060 56.100 0.188 0.000 0.963 326 R CB -0.171 30.232 30.300 0.172 0.000 0.858 326 R HN 0.265 nan 8.270 nan 0.000 0.435 327 R N -0.763 119.794 120.500 0.096 0.000 2.092 327 R HA -0.130 4.206 4.340 -0.007 0.000 0.231 327 R C 2.128 178.488 176.300 0.101 0.000 1.119 327 R CA 1.323 57.473 56.100 0.083 0.000 0.970 327 R CB -0.355 29.990 30.300 0.074 0.000 0.864 327 R HN 0.205 nan 8.270 nan 0.000 0.440 328 F N 1.517 121.451 119.950 -0.026 0.000 2.075 328 F HA -0.230 4.294 4.527 -0.005 0.000 0.297 328 F C 2.270 178.061 175.800 -0.014 0.000 1.113 328 F CA 1.519 59.506 58.000 -0.022 0.000 1.218 328 F CB -0.080 38.892 39.000 -0.046 0.000 0.984 328 F HN -0.138 nan 8.300 nan 0.000 0.472 329 M N 0.472 120.135 119.600 0.104 0.000 2.080 329 M HA -0.249 4.226 4.480 -0.007 0.000 0.260 329 M C 1.822 178.098 176.300 -0.039 0.000 1.068 329 M CA 1.523 56.838 55.300 0.025 0.000 1.109 329 M CB -1.611 31.070 32.600 0.135 0.000 1.342 329 M HN 0.206 nan 8.290 nan 0.000 0.405 330 N N 0.471 119.170 118.700 -0.002 0.000 2.453 330 N HA -0.029 4.706 4.740 -0.007 0.000 0.183 330 N C 1.551 177.035 175.510 -0.043 0.000 1.041 330 N CA 1.277 54.322 53.050 -0.008 0.000 0.900 330 N CB -0.202 38.294 38.487 0.016 0.000 0.961 330 N HN 0.377 nan 8.380 nan 0.000 0.443 331 A N 0.494 123.258 122.820 -0.094 0.000 2.081 331 A HA 0.146 4.462 4.320 -0.007 0.000 0.214 331 A C 0.965 178.460 177.584 -0.149 0.000 1.158 331 A CA -0.125 51.845 52.037 -0.111 0.000 0.724 331 A CB -0.173 18.755 19.000 -0.121 0.000 0.826 331 A HN 0.153 nan 8.150 nan 0.000 0.463 332 L N 0.477 121.571 121.223 -0.215 0.000 2.540 332 L HA -0.033 4.302 4.340 -0.007 0.000 0.276 332 L C 1.210 178.054 176.870 -0.044 0.000 1.212 332 L CA 0.193 54.933 54.840 -0.165 0.000 0.893 332 L CB 0.394 42.357 42.059 -0.160 0.000 1.138 332 L HN 0.472 nan 8.230 nan 0.000 0.491 333 Q N 1.892 121.689 119.800 -0.005 0.000 2.288 333 Q HA 0.043 4.379 4.340 -0.007 0.000 0.256 333 Q C 1.127 177.144 176.000 0.028 0.000 0.835 333 Q CA -0.091 55.717 55.803 0.009 0.000 0.958 333 Q CB 0.571 29.305 28.738 -0.005 0.000 1.125 333 Q HN 0.645 nan 8.270 nan 0.000 0.513 334 L N -0.507 120.755 121.223 0.065 0.000 2.347 334 L HA 0.313 4.649 4.340 -0.007 0.000 0.196 334 L C 0.108 176.991 176.870 0.021 0.000 1.072 334 L CA 0.891 55.745 54.840 0.024 0.000 0.817 334 L CB 0.065 42.127 42.059 0.004 0.000 1.029 334 L HN -0.088 nan 8.230 nan 0.000 0.478 335 F N 0.892 120.824 119.950 -0.031 0.000 2.563 335 F HA 0.192 4.716 4.527 -0.006 0.000 0.363 335 F C 1.082 176.876 175.800 -0.010 0.000 1.123 335 F CA 0.373 58.368 58.000 -0.008 0.000 1.307 335 F CB 0.318 39.321 39.000 0.004 0.000 1.115 335 F HN -0.080 nan 8.300 nan 0.000 0.592 336 S N 3.084 118.875 115.700 0.152 0.000 2.525 336 S HA 0.483 4.949 4.470 -0.007 0.000 0.290 336 S C -0.187 174.483 174.600 0.117 0.000 1.152 336 S CA -0.946 57.312 58.200 0.096 0.000 1.072 336 S CB 1.145 64.371 63.200 0.044 0.000 1.027 336 S HN 0.414 nan 8.310 nan 0.000 0.500 337 R N 1.922 122.473 120.500 0.085 0.000 2.272 337 R HA 0.587 4.923 4.340 -0.007 0.000 0.334 337 R C -0.214 176.125 176.300 0.065 0.000 1.117 337 R CA -0.066 56.084 56.100 0.082 0.000 0.966 337 R CB 0.264 30.602 30.300 0.063 0.000 1.049 337 R HN 0.653 nan 8.270 nan 0.000 0.477 338 A N 1.812 124.675 122.820 0.072 0.000 2.601 338 A HA 0.380 4.696 4.320 -0.007 0.000 0.291 338 A C -1.530 176.088 177.584 0.057 0.000 1.075 338 A CA -0.657 51.412 52.037 0.053 0.000 0.671 338 A CB 1.892 20.918 19.000 0.043 0.000 1.277 338 A HN 0.381 nan 8.150 nan 0.000 0.417 339 V N 1.622 121.564 119.914 0.047 0.000 2.294 339 V HA 0.724 4.839 4.120 -0.007 0.000 0.272 339 V C -0.117 176.017 176.094 0.067 0.000 1.027 339 V CA 1.206 63.541 62.300 0.057 0.000 0.823 339 V CB 0.139 31.987 31.823 0.041 0.000 1.030 339 V HN 1.846 nan 8.190 nan 0.000 0.457 340 S N 6.302 122.036 115.700 0.056 0.000 2.653 340 S HA 0.692 5.158 4.470 -0.007 0.000 0.264 340 S C -2.151 172.422 174.600 -0.045 0.000 1.070 340 S CA -0.068 58.144 58.200 0.020 0.000 0.885 340 S CB 1.238 64.439 63.200 0.001 0.000 1.157 340 S HN 1.598 nan 8.310 nan 0.000 0.479 341 L N -1.046 120.087 121.223 -0.150 0.000 2.999 341 L HA 0.808 5.144 4.340 -0.007 0.000 0.274 341 L C 0.656 177.206 176.870 -0.534 0.000 1.044 341 L CA 0.189 54.849 54.840 -0.301 0.000 0.943 341 L CB 0.148 41.998 42.059 -0.348 0.000 1.522 341 L HN 1.903 nan 8.230 nan 0.000 0.400 342 G N 0.131 108.378 108.800 -0.922 0.000 2.148 342 G HA2 -0.186 3.769 3.960 -0.007 0.000 0.254 342 G HA3 -0.186 3.769 3.960 -0.007 0.000 0.254 342 G C -0.151 174.449 174.900 -0.501 0.000 0.981 342 G CA 0.582 44.864 45.100 -1.362 0.000 0.670 342 G HN 0.859 nan 8.290 nan 0.000 0.528 343 D N -0.640 119.597 120.400 -0.273 0.000 2.340 343 D HA 0.640 5.276 4.640 -0.007 0.000 0.251 343 D C 1.522 177.814 176.300 -0.012 0.000 1.080 343 D CA 0.187 54.119 54.000 -0.113 0.000 0.971 343 D CB 1.112 41.861 40.800 -0.086 0.000 1.137 343 D HN 0.256 nan 8.370 nan 0.000 0.475 344 A N 0.923 123.695 122.820 -0.081 0.000 1.930 344 A HA -0.127 4.189 4.320 -0.007 0.000 0.217 344 A C 0.686 178.226 177.584 -0.074 0.000 1.175 344 A CA 1.176 53.152 52.037 -0.100 0.000 0.627 344 A CB -0.330 18.562 19.000 -0.180 0.000 0.815 344 A HN 0.510 nan 8.150 nan 0.000 0.443 345 E N 0.860 121.017 120.200 -0.073 0.000 2.338 345 E HA 0.396 4.742 4.350 -0.007 0.000 0.272 345 E C -0.234 176.298 176.600 -0.113 0.000 1.029 345 E CA -0.017 56.326 56.400 -0.095 0.000 0.872 345 E CB 0.870 30.529 29.700 -0.069 0.000 1.015 345 E HN 0.208 nan 8.360 nan 0.000 0.417 346 S N 2.488 118.049 115.700 -0.231 0.000 2.549 346 S HA 0.260 4.725 4.470 -0.007 0.000 0.279 346 S C -0.148 174.370 174.600 -0.135 0.000 1.321 346 S CA -0.356 57.639 58.200 -0.342 0.000 1.054 346 S CB 0.107 62.671 63.200 -1.060 0.000 0.899 346 S HN 0.279 nan 8.310 nan 0.000 0.497 347 L N 2.064 123.336 121.223 0.082 0.000 2.354 347 L HA 0.906 5.242 4.340 -0.007 0.000 0.264 347 L C -0.173 176.904 176.870 0.344 0.000 1.008 347 L CA -0.859 54.092 54.840 0.184 0.000 0.819 347 L CB 1.908 44.014 42.059 0.079 0.000 1.339 347 L HN 0.682 nan 8.230 nan 0.000 0.420 348 A N 2.059 125.048 122.820 0.283 0.000 2.549 348 A HA 0.795 5.110 4.320 -0.007 0.000 0.297 348 A C -1.544 176.140 177.584 0.167 0.000 1.061 348 A CA -0.498 51.686 52.037 0.244 0.000 0.690 348 A CB 2.211 21.352 19.000 0.235 0.000 1.287 348 A HN 0.717 nan 8.150 nan 0.000 0.402 349 Q N 0.661 120.551 119.800 0.150 0.000 2.418 349 Q HA 0.570 4.905 4.340 -0.007 0.000 0.282 349 Q C -1.434 174.660 176.000 0.156 0.000 1.044 349 Q CA -0.752 55.129 55.803 0.131 0.000 0.813 349 Q CB 1.768 30.563 28.738 0.095 0.000 1.428 349 Q HN 0.861 nan 8.270 nan 0.000 0.402 350 H N 2.150 121.234 119.070 0.023 0.000 2.791 350 H HA 0.248 4.800 4.556 -0.008 0.000 0.272 350 H C -2.236 173.093 175.328 0.001 0.000 1.188 350 H CA -2.333 53.712 56.048 -0.005 0.000 1.436 350 H CB 1.628 31.397 29.762 0.011 0.000 1.467 350 H HN 0.497 nan 8.280 nan 0.000 0.500 351 P HA -0.253 nan 4.420 nan 0.000 0.217 351 P C 1.465 178.666 177.300 -0.166 0.000 1.158 351 P CA 2.391 65.471 63.100 -0.035 0.000 0.887 351 P CB 0.168 31.948 31.700 0.133 0.000 0.792 352 A N -0.364 122.241 122.820 -0.357 0.000 1.948 352 A HA -0.222 4.094 4.320 -0.007 0.000 0.220 352 A C 2.122 179.485 177.584 -0.368 0.000 1.177 352 A CA 2.598 54.409 52.037 -0.376 0.000 0.636 352 A CB -1.405 17.366 19.000 -0.381 0.000 0.815 352 A HN 0.393 nan 8.150 nan 0.000 0.449 353 S N -3.237 112.131 115.700 -0.553 0.000 2.578 353 S HA 0.536 5.002 4.470 -0.007 0.000 0.231 353 S C 0.950 175.478 174.600 -0.120 0.000 0.994 353 S CA 0.182 58.240 58.200 -0.238 0.000 0.956 353 S CB 0.080 63.206 63.200 -0.124 0.000 0.870 353 S HN 0.448 nan 8.310 nan 0.000 0.494 354 M N 1.144 120.662 119.600 -0.136 0.000 2.856 354 M HA 0.168 4.644 4.480 -0.007 0.000 0.175 354 M C 2.172 178.396 176.300 -0.127 0.000 1.816 354 M CA 0.887 56.136 55.300 -0.084 0.000 1.752 354 M CB -0.436 32.136 32.600 -0.046 0.000 1.010 354 M HN 0.272 nan 8.290 nan 0.000 0.768 355 T N -1.267 113.163 114.554 -0.206 0.000 2.869 355 T HA -0.145 4.201 4.350 -0.007 0.000 0.270 355 T C 0.870 175.243 174.700 -0.545 0.000 1.082 355 T CA 1.306 63.179 62.100 -0.378 0.000 1.123 355 T CB -0.504 68.052 68.868 -0.520 0.000 0.856 355 T HN 0.368 nan 8.240 nan 0.000 0.499 356 H N 0.011 118.990 119.070 -0.152 0.000 2.505 356 H HA 0.488 5.040 4.556 -0.007 0.000 0.260 356 H C 1.246 176.529 175.328 -0.076 0.000 1.168 356 H CA -0.437 55.490 56.048 -0.201 0.000 0.945 356 H CB 0.401 29.858 29.762 -0.508 0.000 1.800 356 H HN 0.304 nan 8.280 nan 0.000 0.586 357 S N 0.151 115.865 115.700 0.023 0.000 2.420 357 S HA -0.121 4.345 4.470 -0.007 0.000 0.237 357 S C 1.585 176.233 174.600 0.079 0.000 1.023 357 S CA 0.843 59.053 58.200 0.017 0.000 0.991 357 S CB 0.305 63.504 63.200 -0.002 0.000 0.792 357 S HN 0.337 nan 8.310 nan 0.000 0.488 358 S N -0.355 115.449 115.700 0.173 0.000 2.207 358 S HA 0.422 4.888 4.470 -0.007 0.000 0.226 358 S C 0.090 174.864 174.600 0.290 0.000 1.286 358 S CA -0.527 57.773 58.200 0.165 0.000 1.004 358 S CB -0.278 62.967 63.200 0.074 0.000 0.907 358 S HN 0.418 nan 8.310 nan 0.000 0.443 359 Y N 0.241 120.511 120.300 -0.050 0.000 3.337 359 Y HA -0.266 4.279 4.550 -0.007 0.000 0.378 359 Y C 0.697 176.572 175.900 -0.041 0.000 1.053 359 Y CA 0.470 58.533 58.100 -0.063 0.000 1.261 359 Y CB -1.769 36.628 38.460 -0.106 0.000 0.948 359 Y HN 0.850 nan 8.280 nan 0.000 0.550 360 T N -5.050 109.604 114.554 0.166 0.000 2.816 360 T HA 0.542 4.887 4.350 -0.007 0.000 0.299 360 T C -2.552 172.192 174.700 0.074 0.000 1.230 360 T CA -1.326 60.824 62.100 0.084 0.000 1.007 360 T CB 2.375 71.276 68.868 0.055 0.000 1.289 360 T HN 0.194 nan 8.240 nan 0.000 0.508 361 P HA -0.180 nan 4.420 nan 0.000 0.219 361 P C 1.241 178.571 177.300 0.051 0.000 1.151 361 P CA 1.470 64.591 63.100 0.036 0.000 0.850 361 P CB 0.143 31.860 31.700 0.029 0.000 0.784 362 E N -0.555 119.689 120.200 0.072 0.000 2.001 362 E HA -0.190 4.156 4.350 -0.007 0.000 0.193 362 E C 1.973 178.678 176.600 0.174 0.000 0.994 362 E CA 1.150 57.612 56.400 0.102 0.000 0.815 362 E CB -0.462 29.299 29.700 0.102 0.000 0.770 362 E HN 0.246 nan 8.360 nan 0.000 0.453 363 E N 0.726 121.049 120.200 0.205 0.000 2.130 363 E HA -0.205 4.141 4.350 -0.007 0.000 0.196 363 E C 1.966 178.708 176.600 0.235 0.000 0.998 363 E CA 0.965 57.546 56.400 0.302 0.000 0.806 363 E CB -0.069 29.855 29.700 0.374 0.000 0.738 363 E HN 0.090 nan 8.360 nan 0.000 0.459 364 R N 0.302 120.838 120.500 0.060 0.000 2.113 364 R HA -0.093 4.243 4.340 -0.007 0.000 0.231 364 R C 2.307 178.606 176.300 -0.002 0.000 1.129 364 R CA 1.688 57.730 56.100 -0.096 0.000 0.915 364 R CB -1.237 29.019 30.300 -0.074 0.000 0.837 364 R HN 0.305 nan 8.270 nan 0.000 0.430 365 A N 1.015 123.858 122.820 0.038 0.000 2.070 365 A HA -0.180 4.135 4.320 -0.007 0.000 0.220 365 A C 2.022 179.635 177.584 0.049 0.000 1.159 365 A CA 1.312 53.364 52.037 0.025 0.000 0.656 365 A CB -0.780 18.226 19.000 0.010 0.000 0.800 365 A HN 0.388 nan 8.150 nan 0.000 0.453 366 H N -1.716 117.371 119.070 0.029 0.000 2.489 366 H HA -0.109 4.443 4.556 -0.007 0.000 0.293 366 H C 0.049 175.274 175.328 -0.172 0.000 1.066 366 H CA 1.295 57.332 56.048 -0.018 0.000 1.305 366 H CB 0.028 29.855 29.762 0.108 0.000 1.386 366 H HN 0.576 nan 8.280 nan 0.000 0.551 367 Y N -0.902 119.396 120.300 -0.003 0.000 2.720 367 Y HA 0.295 4.840 4.550 -0.008 0.000 0.268 367 Y C 1.559 177.369 175.900 -0.150 0.000 1.142 367 Y CA 0.094 58.120 58.100 -0.122 0.000 1.193 367 Y CB 0.559 38.847 38.460 -0.287 0.000 1.176 367 Y HN 0.245 nan 8.280 nan 0.000 0.542 368 G N 1.268 110.062 108.800 -0.011 0.000 2.225 368 G HA2 -0.316 3.639 3.960 -0.007 0.000 0.267 368 G HA3 -0.316 3.639 3.960 -0.007 0.000 0.267 368 G C 0.060 174.945 174.900 -0.024 0.000 1.024 368 G CA 0.308 45.387 45.100 -0.034 0.000 0.784 368 G HN 0.436 nan 8.290 nan 0.000 0.507 369 I N 1.833 122.374 120.570 -0.049 0.000 2.313 369 I HA 0.263 4.428 4.170 -0.007 0.000 0.286 369 I C 1.131 177.221 176.117 -0.045 0.000 1.091 369 I CA -0.347 60.904 61.300 -0.080 0.000 1.216 369 I CB 1.001 38.856 38.000 -0.242 0.000 1.434 369 I HN 0.204 nan 8.210 nan 0.000 0.487 370 S N 3.910 119.610 115.700 -0.001 0.000 2.558 370 S HA -0.018 4.447 4.470 -0.007 0.000 0.287 370 S C 1.443 176.054 174.600 0.019 0.000 1.321 370 S CA -0.136 58.070 58.200 0.010 0.000 1.048 370 S CB 0.705 63.917 63.200 0.021 0.000 0.844 370 S HN 0.525 nan 8.310 nan 0.000 0.512 371 E N 3.114 123.331 120.200 0.028 0.000 2.268 371 E HA -0.033 4.312 4.350 -0.007 0.000 0.195 371 E C 1.542 178.245 176.600 0.172 0.000 0.995 371 E CA 1.078 57.519 56.400 0.069 0.000 0.836 371 E CB -0.449 29.279 29.700 0.047 0.000 0.763 371 E HN 0.797 nan 8.360 nan 0.000 0.491 372 G N 0.660 109.495 108.800 0.057 0.000 3.453 372 G HA2 0.141 4.097 3.960 -0.007 0.000 0.263 372 G HA3 0.141 4.097 3.960 -0.007 0.000 0.263 372 G C 0.130 174.923 174.900 -0.178 0.000 1.060 372 G CA -0.427 44.636 45.100 -0.061 0.000 0.793 372 G HN 0.065 nan 8.290 nan 0.000 0.532 373 L N 1.846 123.037 121.223 -0.053 0.000 2.433 373 L HA 0.505 4.841 4.340 -0.007 0.000 0.275 373 L C -0.524 176.257 176.870 -0.150 0.000 1.128 373 L CA -0.096 54.676 54.840 -0.112 0.000 0.875 373 L CB 1.103 43.168 42.059 0.010 0.000 1.171 373 L HN -0.134 nan 8.230 nan 0.000 0.463 374 V N 6.614 126.238 119.914 -0.482 0.000 2.487 374 V HA 0.528 4.644 4.120 -0.007 0.000 0.298 374 V C 0.012 175.915 176.094 -0.317 0.000 1.028 374 V CA -0.725 61.284 62.300 -0.484 0.000 0.860 374 V CB 1.635 32.881 31.823 -0.962 0.000 0.991 374 V HN 0.783 nan 8.190 nan 0.000 0.427 375 R N 4.738 125.219 120.500 -0.032 0.000 2.460 375 R HA 0.737 5.073 4.340 -0.007 0.000 0.303 375 R C -1.571 174.830 176.300 0.168 0.000 0.968 375 R CA -0.613 55.550 56.100 0.104 0.000 0.889 375 R CB 1.190 31.580 30.300 0.150 0.000 1.123 375 R HN 0.675 nan 8.270 nan 0.000 0.455 376 L N 2.356 123.722 121.223 0.239 0.000 2.341 376 L HA 0.356 4.691 4.340 -0.007 0.000 0.278 376 L C -0.152 176.880 176.870 0.271 0.000 1.005 376 L CA -0.728 54.289 54.840 0.296 0.000 0.818 376 L CB 2.073 44.336 42.059 0.339 0.000 1.259 376 L HN 0.553 nan 8.230 nan 0.000 0.418 377 S N 2.685 118.536 115.700 0.251 0.000 2.434 377 S HA 0.389 4.855 4.470 -0.007 0.000 0.318 377 S C -0.298 174.417 174.600 0.192 0.000 1.062 377 S CA -0.594 57.687 58.200 0.134 0.000 1.116 377 S CB 0.427 63.627 63.200 -0.000 0.000 0.977 377 S HN 0.315 nan 8.310 nan 0.000 0.480 378 V N 6.056 126.109 119.914 0.232 0.000 2.446 378 V HA 0.344 4.459 4.120 -0.007 0.000 0.276 378 V C 1.538 177.779 176.094 0.246 0.000 1.030 378 V CA 0.203 62.639 62.300 0.228 0.000 1.033 378 V CB 0.217 32.175 31.823 0.226 0.000 0.993 378 V HN 0.906 nan 8.190 nan 0.000 0.477 379 G N 3.805 112.639 108.800 0.057 0.000 2.485 379 G HA2 0.381 4.337 3.960 -0.007 0.000 0.260 379 G HA3 0.381 4.337 3.960 -0.007 0.000 0.260 379 G C 0.555 175.409 174.900 -0.077 0.000 1.459 379 G CA -0.668 44.467 45.100 0.059 0.000 1.060 379 G HN 0.643 nan 8.290 nan 0.000 0.546 380 L N 0.348 121.461 121.223 -0.184 0.000 2.640 380 L HA 0.205 4.541 4.340 -0.007 0.000 0.230 380 L C 0.956 177.732 176.870 -0.157 0.000 1.123 380 L CA -0.165 54.532 54.840 -0.238 0.000 0.900 380 L CB -0.259 41.632 42.059 -0.281 0.000 1.146 380 L HN 0.517 nan 8.230 nan 0.000 0.484 381 E N 0.328 120.440 120.200 -0.146 0.000 2.410 381 E HA -0.046 4.300 4.350 -0.007 0.000 0.255 381 E C -0.342 176.197 176.600 -0.102 0.000 1.194 381 E CA -0.483 55.843 56.400 -0.123 0.000 0.955 381 E CB 0.704 30.321 29.700 -0.138 0.000 0.988 381 E HN -0.060 nan 8.360 nan 0.000 0.461 382 D N 0.570 120.921 120.400 -0.081 0.000 2.531 382 D HA -0.095 4.541 4.640 -0.007 0.000 0.239 382 D C 1.060 177.321 176.300 -0.065 0.000 1.144 382 D CA -0.070 53.891 54.000 -0.065 0.000 0.869 382 D CB 0.510 41.278 40.800 -0.054 0.000 1.160 382 D HN 0.431 nan 8.370 nan 0.000 0.484 383 I N 4.179 124.715 120.570 -0.057 0.000 2.315 383 I HA -0.278 3.887 4.170 -0.007 0.000 0.251 383 I C 1.476 177.553 176.117 -0.066 0.000 1.125 383 I CA 1.498 62.765 61.300 -0.054 0.000 1.392 383 I CB -0.049 37.925 38.000 -0.044 0.000 1.065 383 I HN 0.383 nan 8.210 nan 0.000 0.424 384 D N 0.489 120.852 120.400 -0.061 0.000 2.178 384 D HA -0.156 4.479 4.640 -0.007 0.000 0.202 384 D C 1.732 177.993 176.300 -0.066 0.000 0.974 384 D CA 1.245 55.205 54.000 -0.067 0.000 0.841 384 D CB -0.247 40.523 40.800 -0.049 0.000 0.953 384 D HN 0.427 nan 8.370 nan 0.000 0.478 385 D N 0.071 120.439 120.400 -0.054 0.000 2.123 385 D HA -0.084 4.552 4.640 -0.007 0.000 0.200 385 D C 2.166 178.451 176.300 -0.026 0.000 0.976 385 D CA 0.191 54.164 54.000 -0.044 0.000 0.831 385 D CB -0.096 40.674 40.800 -0.050 0.000 0.974 385 D HN 0.097 nan 8.370 nan 0.000 0.469 386 L N 0.733 121.941 121.223 -0.025 0.000 2.017 386 L HA -0.080 4.255 4.340 -0.007 0.000 0.208 386 L C 2.493 179.400 176.870 0.062 0.000 1.073 386 L CA 1.119 56.002 54.840 0.071 0.000 0.745 386 L CB -1.051 41.033 42.059 0.041 0.000 0.894 386 L HN 0.061 nan 8.230 nan 0.000 0.432 387 L N -1.109 120.054 121.223 -0.100 0.000 2.012 387 L HA -0.249 4.087 4.340 -0.007 0.000 0.210 387 L C 2.632 179.351 176.870 -0.251 0.000 1.073 387 L CA 1.394 56.045 54.840 -0.314 0.000 0.748 387 L CB -0.746 41.076 42.059 -0.395 0.000 0.891 387 L HN 0.288 nan 8.230 nan 0.000 0.431 388 A N -0.382 122.358 122.820 -0.132 0.000 1.908 388 A HA -0.303 4.013 4.320 -0.007 0.000 0.218 388 A C 1.979 179.542 177.584 -0.036 0.000 1.181 388 A CA 2.242 54.234 52.037 -0.075 0.000 0.627 388 A CB -0.649 18.324 19.000 -0.046 0.000 0.818 388 A HN 0.442 nan 8.150 nan 0.000 0.445 389 D N -0.560 119.841 120.400 0.003 0.000 2.097 389 D HA -0.103 4.532 4.640 -0.007 0.000 0.197 389 D C 1.903 178.185 176.300 -0.031 0.000 0.984 389 D CA 1.487 55.504 54.000 0.028 0.000 0.826 389 D CB -0.150 40.746 40.800 0.160 0.000 0.973 389 D HN 0.144 nan 8.370 nan 0.000 0.460 390 V N 0.286 120.190 119.914 -0.017 0.000 2.343 390 V HA -0.232 3.884 4.120 -0.007 0.000 0.247 390 V C 2.499 178.667 176.094 0.122 0.000 1.051 390 V CA 1.857 64.161 62.300 0.006 0.000 1.036 390 V CB -0.664 31.166 31.823 0.011 0.000 0.654 390 V HN 0.233 nan 8.190 nan 0.000 0.451 391 Q N 0.390 120.229 119.800 0.065 0.000 2.030 391 Q HA -0.254 4.082 4.340 -0.007 0.000 0.204 391 Q C 2.361 178.430 176.000 0.115 0.000 0.986 391 Q CA 2.312 58.216 55.803 0.169 0.000 0.843 391 Q CB -0.587 28.212 28.738 0.102 0.000 0.904 391 Q HN 0.658 nan 8.270 nan 0.000 0.420 392 Q N -0.256 119.570 119.800 0.042 0.000 2.096 392 Q HA -0.172 4.164 4.340 -0.007 0.000 0.204 392 Q C 1.836 177.838 176.000 0.004 0.000 0.982 392 Q CA 2.079 57.893 55.803 0.018 0.000 0.850 392 Q CB -0.488 28.243 28.738 -0.011 0.000 0.901 392 Q HN 0.456 nan 8.270 nan 0.000 0.422 393 A N 0.806 123.589 122.820 -0.061 0.000 1.930 393 A HA -0.117 4.199 4.320 -0.007 0.000 0.217 393 A C 2.130 179.803 177.584 0.148 0.000 1.175 393 A CA 1.126 53.062 52.037 -0.170 0.000 0.627 393 A CB -0.569 17.970 19.000 -0.768 0.000 0.815 393 A HN 0.392 nan 8.150 nan 0.000 0.443 394 L N 0.087 121.498 121.223 0.313 0.000 2.012 394 L HA -0.171 4.164 4.340 -0.007 0.000 0.210 394 L C 2.359 179.341 176.870 0.187 0.000 1.073 394 L CA 2.029 57.079 54.840 0.350 0.000 0.748 394 L CB -0.589 41.626 42.059 0.260 0.000 0.891 394 L HN 0.364 nan 8.230 nan 0.000 0.431 395 K N -1.246 119.230 120.400 0.126 0.000 2.025 395 K HA -0.101 4.215 4.320 -0.007 0.000 0.207 395 K C 2.075 178.717 176.600 0.071 0.000 1.049 395 K CA 1.238 57.573 56.287 0.079 0.000 0.933 395 K CB -0.360 32.175 32.500 0.059 0.000 0.714 395 K HN 0.343 nan 8.250 nan 0.000 0.438 396 A N 1.913 124.773 122.820 0.066 0.000 1.917 396 A HA -0.187 4.128 4.320 -0.007 0.000 0.219 396 A C 1.819 179.446 177.584 0.070 0.000 1.182 396 A CA 1.980 54.047 52.037 0.049 0.000 0.633 396 A CB -0.719 18.291 19.000 0.017 0.000 0.819 396 A HN 0.475 nan 8.150 nan 0.000 0.448 397 S N -1.042 114.731 115.700 0.120 0.000 2.423 397 S HA 0.514 4.980 4.470 -0.007 0.000 0.244 397 S C 1.060 175.704 174.600 0.074 0.000 1.267 397 S CA 0.286 58.556 58.200 0.118 0.000 0.988 397 S CB -0.466 62.843 63.200 0.181 0.000 0.978 397 S HN 2.308 nan 8.310 nan 0.000 0.506 398 A N 0.000 122.853 122.820 0.055 0.000 2.254 398 A HA 0.000 4.316 4.320 -0.007 0.000 0.244 398 A CA 0.000 52.057 52.037 0.034 0.000 0.836 398 A CB 0.000 19.019 19.000 0.031 0.000 0.831 398 A HN 0.000 nan 8.150 nan 0.000 0.486