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 2gr9_1_B DATA FIRST_RESID -1 DATA SEQUENCE RGMSVGFIGA GQLAFALAKG FTAAGVLAAH KIMASSPDMD LATVSALRKM DATA SEQUENCE GVXLTPHNKE TVQHSDVLFL AVKPHIIPFI LDEIGADIED RHIVVScAAG DATA SEQUENCE VTISSIEKKL SAFRPAPRVI RcMTNTPVVV REGATVYATG THAQVEDGRL DATA SEQUENCE MEQLLSSVGF CTEVEEDLID AVTGLSGSGP AYAFTALDAL ADGGVKMGLP DATA SEQUENCE RRLAVRLGAQ ALLGAAKMLL HSEQHPGQLK DNVSSPGGAT IHALHVLESG DATA SEQUENCE GFRSLLINAV EASCIRTREL QSMADQE 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 -1 R HA 0.000 nan 4.340 nan 0.000 0.208 -1 R C 0.000 176.285 176.300 -0.025 0.000 0.893 -1 R CA 0.000 56.086 56.100 -0.023 0.000 0.921 -1 R CB 0.000 30.289 30.300 -0.018 0.000 0.687 0 G N 0.701 109.488 108.800 -0.022 0.000 2.719 0 G HA2 0.788 4.766 3.960 0.030 0.000 0.298 0 G HA3 0.788 4.766 3.960 0.030 0.000 0.298 0 G C -0.384 174.507 174.900 -0.016 0.000 1.411 0 G CA 0.100 45.188 45.100 -0.020 0.000 0.991 0 G HN 1.034 nan 8.290 nan 0.000 0.509 1 M N -0.174 119.416 119.600 -0.017 0.000 3.515 1 M HA 0.856 5.354 4.480 0.030 0.000 0.471 1 M C -0.803 175.501 176.300 0.007 0.000 2.004 1 M CA -0.812 54.486 55.300 -0.002 0.000 0.783 1 M CB 1.330 33.926 32.600 -0.006 0.000 3.314 1 M HN 0.878 nan 8.290 nan 0.000 0.470 2 S N -0.945 114.770 115.700 0.026 0.000 2.776 2 S HA 0.916 5.404 4.470 0.030 0.000 0.292 2 S C -2.062 172.572 174.600 0.057 0.000 1.187 2 S CA -0.500 57.730 58.200 0.050 0.000 0.834 2 S CB 2.296 65.549 63.200 0.089 0.000 1.199 2 S HN 0.837 nan 8.310 nan 0.000 0.514 3 V N 0.955 120.924 119.914 0.090 0.000 2.817 3 V HA 0.549 4.687 4.120 0.030 0.000 0.303 3 V C 0.336 176.508 176.094 0.129 0.000 1.151 3 V CA -0.339 62.012 62.300 0.085 0.000 0.929 3 V CB 1.602 33.387 31.823 -0.064 0.000 1.030 3 V HN 1.108 nan 8.190 nan 0.000 0.427 4 G N 3.124 112.002 108.800 0.129 0.000 2.605 4 G HA2 0.333 4.311 3.960 0.030 0.000 0.301 4 G HA3 0.333 4.311 3.960 0.030 0.000 0.301 4 G C -0.374 174.600 174.900 0.124 0.000 0.881 4 G CA 0.018 45.200 45.100 0.137 0.000 1.553 4 G HN 0.500 nan 8.290 nan 0.000 0.483 5 F N 3.992 124.023 119.950 0.134 0.000 2.669 5 F HA 0.229 4.773 4.527 0.028 0.000 0.353 5 F C 1.636 177.497 175.800 0.101 0.000 1.192 5 F CA -1.266 56.811 58.000 0.127 0.000 1.317 5 F CB 0.435 39.486 39.000 0.086 0.000 1.652 5 F HN 0.331 nan 8.300 nan 0.000 0.608 6 I N 0.446 121.155 120.570 0.232 0.000 2.502 6 I HA -0.176 4.012 4.170 0.030 0.000 0.258 6 I C 1.677 177.893 176.117 0.164 0.000 1.172 6 I CA 0.715 62.112 61.300 0.161 0.000 1.430 6 I CB -1.487 36.569 38.000 0.093 0.000 1.086 6 I HN 0.290 nan 8.210 nan 0.000 0.440 7 G N 1.318 110.260 108.800 0.236 0.000 2.547 7 G HA2 0.574 4.552 3.960 0.030 0.000 0.327 7 G HA3 0.574 4.552 3.960 0.030 0.000 0.327 7 G C -0.270 174.756 174.900 0.209 0.000 1.118 7 G CA -0.145 45.073 45.100 0.197 0.000 1.022 7 G HN 0.294 nan 8.290 nan 0.000 0.464 8 A N 2.015 124.899 122.820 0.107 0.000 2.249 8 A HA 0.883 5.221 4.320 0.030 0.000 0.314 8 A C 1.009 178.598 177.584 0.007 0.000 1.290 8 A CA 0.377 52.430 52.037 0.026 0.000 0.893 8 A CB 0.825 19.823 19.000 -0.003 0.000 1.165 8 A HN 1.823 nan 8.150 nan 0.000 0.530 9 G N 1.534 110.336 108.800 0.004 0.000 2.725 9 G HA2 -0.075 3.903 3.960 0.030 0.000 0.100 9 G HA3 -0.075 3.903 3.960 0.030 0.000 0.100 9 G C 0.849 175.808 174.900 0.099 0.000 2.315 9 G CA 0.474 45.592 45.100 0.031 0.000 1.153 9 G HN 0.573 nan 8.290 nan 0.000 0.325 10 Q N 0.622 120.479 119.800 0.095 0.000 1.615 10 Q HA 0.340 4.698 4.340 0.030 0.000 0.457 10 Q C 2.632 178.694 176.000 0.103 0.000 0.949 10 Q CA 1.685 57.548 55.803 0.101 0.000 0.901 10 Q CB -0.670 28.121 28.738 0.087 0.000 0.929 10 Q HN 0.456 nan 8.270 nan 0.000 0.395 11 L N 0.376 121.670 121.223 0.119 0.000 2.456 11 L HA -0.088 4.270 4.340 0.030 0.000 0.224 11 L C 2.032 178.980 176.870 0.130 0.000 1.148 11 L CA 0.540 55.465 54.840 0.142 0.000 0.825 11 L CB -0.733 41.454 42.059 0.213 0.000 0.937 11 L HN 0.304 nan 8.230 nan 0.000 0.450 12 A N 0.751 123.604 122.820 0.055 0.000 1.828 12 A HA -0.266 4.072 4.320 0.030 0.000 0.215 12 A C 2.261 179.640 177.584 -0.341 0.000 1.203 12 A CA 1.459 53.289 52.037 -0.345 0.000 0.614 12 A CB -1.051 17.838 19.000 -0.185 0.000 0.844 12 A HN 0.399 nan 8.150 nan 0.000 0.445 13 F N 0.551 120.342 119.950 -0.266 0.000 2.147 13 F HA -0.263 4.286 4.527 0.036 0.000 0.301 13 F C 2.568 178.244 175.800 -0.207 0.000 1.084 13 F CA 0.841 58.716 58.000 -0.208 0.000 1.268 13 F CB -0.073 38.856 39.000 -0.119 0.000 1.009 13 F HN 0.351 nan 8.300 nan 0.000 0.486 14 A N 1.013 123.799 122.820 -0.057 0.000 1.824 14 A HA -0.207 4.131 4.320 0.030 0.000 0.215 14 A C 1.896 179.338 177.584 -0.236 0.000 1.209 14 A CA 1.785 53.719 52.037 -0.170 0.000 0.614 14 A CB -1.271 17.679 19.000 -0.084 0.000 0.852 14 A HN 0.406 nan 8.150 nan 0.000 0.447 15 L N -0.326 120.781 121.223 -0.194 0.000 2.353 15 L HA -0.110 4.248 4.340 0.030 0.000 0.220 15 L C 2.787 179.403 176.870 -0.423 0.000 1.133 15 L CA 0.713 55.333 54.840 -0.366 0.000 0.798 15 L CB -0.687 41.518 42.059 0.244 0.000 0.922 15 L HN 0.483 nan 8.230 nan 0.000 0.445 16 A N 0.578 123.194 122.820 -0.340 0.000 1.822 16 A HA -0.239 4.099 4.320 0.030 0.000 0.214 16 A C 2.296 179.807 177.584 -0.123 0.000 1.245 16 A CA 1.679 53.581 52.037 -0.226 0.000 0.608 16 A CB -0.640 18.245 19.000 -0.191 0.000 0.896 16 A HN 0.281 nan 8.150 nan 0.000 0.457 17 K N 0.024 120.386 120.400 -0.064 0.000 2.366 17 K HA -0.098 4.240 4.320 0.030 0.000 0.202 17 K C 1.004 177.508 176.600 -0.159 0.000 1.045 17 K CA 0.742 56.989 56.287 -0.065 0.000 0.934 17 K CB -0.633 31.817 32.500 -0.083 0.000 0.746 17 K HN 0.517 nan 8.250 nan 0.000 0.470 18 G N 0.481 109.083 108.800 -0.330 0.000 2.599 18 G HA2 0.182 4.160 3.960 0.030 0.000 0.264 18 G HA3 0.182 4.160 3.960 0.030 0.000 0.264 18 G C -0.075 174.539 174.900 -0.478 0.000 1.200 18 G CA -0.225 44.563 45.100 -0.520 0.000 0.896 18 G HN 0.399 nan 8.290 nan 0.000 0.536 19 F N -0.748 119.205 119.950 0.004 0.000 2.790 19 F HA -0.271 4.274 4.527 0.029 0.000 0.210 19 F C 1.155 176.955 175.800 0.000 0.000 1.055 19 F CA 0.155 58.157 58.000 0.005 0.000 0.786 19 F CB -2.828 36.176 39.000 0.007 0.000 0.625 19 F HN 0.588 nan 8.300 nan 0.000 0.816 20 T N -2.141 112.528 114.554 0.191 0.000 3.306 20 T HA 0.459 4.827 4.350 0.030 0.000 0.187 20 T C 1.888 176.642 174.700 0.090 0.000 0.759 20 T CA 0.656 62.835 62.100 0.132 0.000 2.541 20 T CB -0.756 68.141 68.868 0.049 0.000 1.975 20 T HN 0.543 nan 8.240 nan 0.000 0.370 21 A N 0.936 123.783 122.820 0.045 0.000 2.168 21 A HA 0.499 4.837 4.320 0.030 0.000 0.215 21 A C 2.542 180.151 177.584 0.041 0.000 1.152 21 A CA 1.259 53.315 52.037 0.031 0.000 0.716 21 A CB -1.397 17.610 19.000 0.012 0.000 0.794 21 A HN 0.865 nan 8.150 nan 0.000 0.465 22 A N -0.438 122.416 122.820 0.057 0.000 1.883 22 A HA 0.344 4.682 4.320 0.030 0.000 0.217 22 A C 1.364 178.994 177.584 0.077 0.000 1.186 22 A CA 1.688 53.763 52.037 0.063 0.000 0.624 22 A CB -0.618 18.426 19.000 0.073 0.000 0.822 22 A HN 1.539 nan 8.150 nan 0.000 0.444 23 G N -4.338 104.525 108.800 0.104 0.000 2.633 23 G HA2 0.503 4.481 3.960 0.030 0.000 0.299 23 G HA3 0.503 4.481 3.960 0.030 0.000 0.299 23 G C 0.176 175.109 174.900 0.055 0.000 1.501 23 G CA 0.118 45.265 45.100 0.077 0.000 0.887 23 G HN 1.006 nan 8.290 nan 0.000 0.561 24 V N 0.647 120.570 119.914 0.015 0.000 0.601 24 V HA -0.339 3.799 4.120 0.030 0.000 0.092 24 V C 1.553 177.631 176.094 -0.026 0.000 1.742 24 V CA 2.128 64.416 62.300 -0.020 0.000 3.367 24 V CB -1.849 29.938 31.823 -0.060 0.000 0.651 24 V HN 0.849 nan 8.190 nan 0.000 0.670 25 L N 0.729 121.925 121.223 -0.044 0.000 2.397 25 L HA 0.601 4.959 4.340 0.030 0.000 0.271 25 L C 0.428 177.318 176.870 0.033 0.000 1.148 25 L CA 0.603 55.426 54.840 -0.028 0.000 0.825 25 L CB 0.881 42.882 42.059 -0.095 0.000 1.117 25 L HN 0.579 nan 8.230 nan 0.000 0.456 26 A N 1.948 124.785 122.820 0.028 0.000 2.312 26 A HA 0.649 4.987 4.320 0.030 0.000 0.328 26 A C 0.832 178.438 177.584 0.036 0.000 1.158 26 A CA 0.076 52.128 52.037 0.026 0.000 0.821 26 A CB 1.361 20.374 19.000 0.021 0.000 1.170 26 A HN 0.896 nan 8.150 nan 0.000 0.490 27 A N 0.296 123.109 122.820 -0.012 0.000 1.940 27 A HA -0.149 4.188 4.320 0.030 0.000 0.219 27 A C 1.661 179.263 177.584 0.029 0.000 1.176 27 A CA 2.169 54.185 52.037 -0.035 0.000 0.631 27 A CB -0.918 17.987 19.000 -0.157 0.000 0.814 27 A HN 0.980 nan 8.150 nan 0.000 0.446 28 H N -1.417 117.661 119.070 0.015 0.000 2.547 28 H HA 0.153 4.728 4.556 0.032 0.000 0.272 28 H C 1.169 176.491 175.328 -0.009 0.000 0.971 28 H CA 0.255 56.304 56.048 0.001 0.000 1.245 28 H CB 0.207 29.962 29.762 -0.011 0.000 1.440 28 H HN 0.344 nan 8.280 nan 0.000 0.540 29 K N 1.038 121.506 120.400 0.114 0.000 2.643 29 K HA 0.070 4.408 4.320 0.030 0.000 0.193 29 K C -0.534 176.100 176.600 0.056 0.000 1.027 29 K CA 0.540 56.857 56.287 0.051 0.000 1.033 29 K CB 0.160 32.680 32.500 0.033 0.000 0.827 29 K HN 0.289 nan 8.250 nan 0.000 0.500 30 I N -0.116 120.508 120.570 0.091 0.000 2.775 30 I HA 0.250 4.438 4.170 0.030 0.000 0.295 30 I C -0.967 175.232 176.117 0.136 0.000 1.287 30 I CA -0.824 60.548 61.300 0.121 0.000 1.029 30 I CB 2.239 40.331 38.000 0.154 0.000 1.282 30 I HN -0.090 nan 8.210 nan 0.000 0.426 31 M N 4.077 123.770 119.600 0.155 0.000 2.508 31 M HA 0.846 5.344 4.480 0.030 0.000 0.327 31 M C -0.862 175.546 176.300 0.180 0.000 1.160 31 M CA -0.282 55.107 55.300 0.148 0.000 0.980 31 M CB 1.982 34.671 32.600 0.149 0.000 1.693 31 M HN 0.786 nan 8.290 nan 0.000 0.452 32 A N 1.955 124.862 122.820 0.144 0.000 2.309 32 A HA 0.856 5.194 4.320 0.030 0.000 0.317 32 A C -1.063 176.598 177.584 0.129 0.000 1.134 32 A CA -0.634 51.496 52.037 0.156 0.000 0.866 32 A CB 1.647 20.690 19.000 0.070 0.000 1.329 32 A HN 0.706 nan 8.150 nan 0.000 0.477 33 S N -0.368 115.409 115.700 0.128 0.000 2.614 33 S HA 0.548 5.036 4.470 0.030 0.000 0.275 33 S C -0.858 173.785 174.600 0.071 0.000 1.161 33 S CA -0.021 58.238 58.200 0.098 0.000 0.969 33 S CB 0.916 64.186 63.200 0.117 0.000 1.059 33 S HN 1.615 nan 8.310 nan 0.000 0.482 34 S N 4.863 120.582 115.700 0.032 0.000 2.448 34 S HA 0.503 4.991 4.470 0.030 0.000 0.320 34 S C -2.258 172.345 174.600 0.006 0.000 1.071 34 S CA -1.286 56.922 58.200 0.014 0.000 1.113 34 S CB 1.241 64.433 63.200 -0.013 0.000 0.972 34 S HN 0.599 nan 8.310 nan 0.000 0.465 35 P HA 0.149 nan 4.420 nan 0.000 0.271 35 P C -0.221 177.083 177.300 0.007 0.000 1.535 35 P CA 0.628 63.742 63.100 0.023 0.000 0.820 35 P CB -0.114 31.611 31.700 0.043 0.000 1.606 36 D N -0.844 119.549 120.400 -0.012 0.000 4.807 36 D HA 0.097 4.755 4.640 0.030 0.000 0.221 36 D C -0.566 175.715 176.300 -0.032 0.000 1.840 36 D CA -0.098 53.890 54.000 -0.020 0.000 0.973 36 D CB -0.187 40.607 40.800 -0.010 0.000 2.498 36 D HN -0.070 nan 8.370 nan 0.000 0.484 37 M N 1.878 121.461 119.600 -0.028 0.000 5.862 37 M HA 0.195 4.693 4.480 0.030 0.000 0.693 37 M C -1.628 174.652 176.300 -0.034 0.000 2.462 37 M CA -0.299 54.980 55.300 -0.035 0.000 0.214 37 M CB -0.270 32.309 32.600 -0.036 0.000 1.401 37 M HN 0.163 nan 8.290 nan 0.000 0.735 38 D N 0.954 121.336 120.400 -0.030 0.000 2.694 38 D HA -0.087 4.570 4.640 0.030 0.000 0.223 38 D C 0.857 177.131 176.300 -0.042 0.000 1.158 38 D CA 0.637 54.619 54.000 -0.030 0.000 0.859 38 D CB 0.824 41.609 40.800 -0.025 0.000 1.210 38 D HN 0.474 nan 8.370 nan 0.000 0.506 39 L N 3.024 124.226 121.223 -0.036 0.000 2.590 39 L HA 0.315 4.673 4.340 0.030 0.000 0.227 39 L C 1.826 178.668 176.870 -0.047 0.000 1.099 39 L CA 1.058 55.874 54.840 -0.041 0.000 0.872 39 L CB -0.119 41.924 42.059 -0.028 0.000 1.088 39 L HN 0.506 nan 8.230 nan 0.000 0.479 40 A N -1.811 120.985 122.820 -0.039 0.000 1.943 40 A HA 0.093 4.431 4.320 0.030 0.000 0.213 40 A C 1.910 179.450 177.584 -0.074 0.000 1.181 40 A CA 1.743 53.763 52.037 -0.029 0.000 0.653 40 A CB -0.202 18.802 19.000 0.005 0.000 0.833 40 A HN 0.401 nan 8.150 nan 0.000 0.451 41 T N -2.341 112.143 114.554 -0.118 0.000 3.250 41 T HA 0.099 4.467 4.350 0.030 0.000 0.265 41 T C 1.719 176.251 174.700 -0.280 0.000 0.973 41 T CA 0.681 62.617 62.100 -0.273 0.000 1.040 41 T CB -0.295 68.487 68.868 -0.144 0.000 1.167 41 T HN -0.015 nan 8.240 nan 0.000 0.471 42 V N 2.417 122.239 119.914 -0.154 0.000 2.219 42 V HA -0.163 3.974 4.120 0.030 0.000 0.248 42 V C 2.145 178.162 176.094 -0.127 0.000 1.053 42 V CA 2.093 64.319 62.300 -0.123 0.000 1.009 42 V CB -0.658 31.124 31.823 -0.068 0.000 0.636 42 V HN 0.412 nan 8.190 nan 0.000 0.445 43 S N -0.451 115.186 115.700 -0.105 0.000 2.786 43 S HA 0.320 4.808 4.470 0.030 0.000 0.223 43 S C 1.220 175.751 174.600 -0.114 0.000 0.956 43 S CA 0.640 58.787 58.200 -0.089 0.000 0.961 43 S CB 0.033 63.196 63.200 -0.062 0.000 0.784 43 S HN 0.627 nan 8.310 nan 0.000 0.519 44 A N -0.047 122.664 122.820 -0.182 0.000 2.498 44 A HA 0.448 4.786 4.320 0.030 0.000 0.238 44 A C 1.427 178.825 177.584 -0.311 0.000 1.225 44 A CA -0.166 51.731 52.037 -0.234 0.000 0.978 44 A CB 0.087 18.909 19.000 -0.296 0.000 1.142 44 A HN 0.445 nan 8.150 nan 0.000 0.552 45 L N -0.576 120.473 121.223 -0.289 0.000 2.270 45 L HA 0.003 4.360 4.340 0.030 0.000 0.210 45 L C 2.559 179.350 176.870 -0.132 0.000 1.104 45 L CA 0.497 55.181 54.840 -0.259 0.000 0.804 45 L CB -0.334 41.591 42.059 -0.223 0.000 0.937 45 L HN 0.334 nan 8.230 nan 0.000 0.450 46 R N 1.457 121.898 120.500 -0.099 0.000 2.094 46 R HA -0.171 4.187 4.340 0.030 0.000 0.239 46 R C 1.251 177.533 176.300 -0.030 0.000 1.137 46 R CA 1.471 57.544 56.100 -0.045 0.000 0.943 46 R CB -0.500 29.776 30.300 -0.040 0.000 0.850 46 R HN 0.369 nan 8.270 nan 0.000 0.433 47 K N 0.919 121.287 120.400 -0.053 0.000 3.245 47 K HA 0.051 4.389 4.320 0.030 0.000 0.285 47 K C 0.522 177.098 176.600 -0.040 0.000 1.156 47 K CA 0.540 56.804 56.287 -0.037 0.000 1.162 47 K CB 0.090 32.564 32.500 -0.042 0.000 1.365 47 K HN 0.247 nan 8.250 nan 0.000 0.316 48 M N -0.317 119.265 119.600 -0.031 0.000 2.215 48 M HA 0.158 4.656 4.480 0.030 0.000 0.391 48 M C 0.503 176.780 176.300 -0.039 0.000 0.914 48 M CA 0.058 55.340 55.300 -0.031 0.000 1.035 48 M CB 1.560 34.132 32.600 -0.047 0.000 1.944 48 M HN 0.586 nan 8.290 nan 0.000 0.656 49 G N 2.085 110.886 108.800 0.002 0.000 2.221 49 G HA2 -0.169 3.808 3.960 0.030 0.000 0.265 49 G HA3 -0.169 3.808 3.960 0.030 0.000 0.265 49 G C -0.313 174.581 174.900 -0.009 0.000 1.041 49 G CA 0.305 45.380 45.100 -0.041 0.000 0.807 49 G HN 0.336 nan 8.290 nan 0.000 0.502 53 T N 4.168 118.738 114.554 0.027 0.000 2.775 53 T HA 0.184 4.552 4.350 0.030 0.000 0.287 53 T C -1.633 173.061 174.700 -0.010 0.000 0.909 53 T CA -0.731 61.396 62.100 0.045 0.000 1.081 53 T CB 0.559 69.487 68.868 0.100 0.000 0.891 53 T HN 0.361 nan 8.240 nan 0.000 0.544 54 P HA -0.033 nan 4.420 nan 0.000 0.242 54 P C -0.141 176.980 177.300 -0.298 0.000 1.197 54 P CA 0.308 63.275 63.100 -0.222 0.000 0.765 54 P CB 0.279 31.804 31.700 -0.292 0.000 0.936 55 H N 0.827 119.923 119.070 0.044 0.000 2.623 55 H HA 0.220 4.794 4.556 0.030 0.000 0.299 55 H C 1.213 176.575 175.328 0.055 0.000 1.052 55 H CA -0.550 55.527 56.048 0.048 0.000 1.231 55 H CB 0.788 30.577 29.762 0.044 0.000 1.389 55 H HN 0.003 nan 8.280 nan 0.000 0.469 56 N N 2.920 121.710 118.700 0.150 0.000 2.036 56 N HA -0.207 4.550 4.740 0.030 0.000 0.195 56 N C 1.937 177.514 175.510 0.111 0.000 1.037 56 N CA 1.562 54.681 53.050 0.114 0.000 0.855 56 N CB 0.168 38.712 38.487 0.096 0.000 1.033 56 N HN 0.633 nan 8.380 nan 0.000 0.423 57 K N 1.376 121.842 120.400 0.111 0.000 2.057 57 K HA -0.095 4.243 4.320 0.030 0.000 0.207 57 K C 1.695 178.348 176.600 0.087 0.000 1.049 57 K CA 1.218 57.557 56.287 0.086 0.000 0.931 57 K CB -0.317 32.227 32.500 0.073 0.000 0.714 57 K HN 0.168 nan 8.250 nan 0.000 0.440 58 E N 0.702 120.963 120.200 0.102 0.000 2.095 58 E HA -0.232 4.136 4.350 0.030 0.000 0.212 58 E C 2.041 178.699 176.600 0.097 0.000 1.044 58 E CA 2.487 58.941 56.400 0.089 0.000 0.857 58 E CB -0.553 29.226 29.700 0.130 0.000 0.764 58 E HN 0.468 nan 8.360 nan 0.000 0.462 59 T N 0.892 115.518 114.554 0.120 0.000 2.802 59 T HA -0.161 4.207 4.350 0.030 0.000 0.269 59 T C 1.956 176.733 174.700 0.128 0.000 1.062 59 T CA 1.233 63.413 62.100 0.133 0.000 1.133 59 T CB -0.239 68.716 68.868 0.144 0.000 0.852 59 T HN 0.007 nan 8.240 nan 0.000 0.485 60 V N 1.304 121.284 119.914 0.111 0.000 2.626 60 V HA -0.214 3.923 4.120 0.030 0.000 0.252 60 V C 2.426 178.586 176.094 0.109 0.000 1.067 60 V CA 1.314 63.692 62.300 0.130 0.000 1.081 60 V CB -0.797 31.102 31.823 0.128 0.000 0.686 60 V HN 0.555 nan 8.190 nan 0.000 0.468 61 Q N -0.062 119.765 119.800 0.044 0.000 1.861 61 Q HA -0.227 4.131 4.340 0.030 0.000 0.242 61 Q C 1.308 177.255 176.000 -0.088 0.000 1.025 61 Q CA 1.757 57.519 55.803 -0.067 0.000 0.886 61 Q CB -0.388 28.262 28.738 -0.148 0.000 0.969 61 Q HN 0.622 nan 8.270 nan 0.000 0.418 62 H N 0.601 119.700 119.070 0.049 0.000 3.319 62 H HA 0.249 4.823 4.556 0.030 0.000 0.213 62 H C -0.488 174.874 175.328 0.057 0.000 1.782 62 H CA 0.110 56.183 56.048 0.042 0.000 1.339 62 H CB -0.446 29.341 29.762 0.041 0.000 1.651 62 H HN 0.065 nan 8.280 nan 0.000 0.622 63 S N -0.201 115.581 115.700 0.137 0.000 2.566 63 S HA 0.250 4.738 4.470 0.030 0.000 0.298 63 S C 0.653 175.315 174.600 0.104 0.000 1.083 63 S CA -0.780 57.504 58.200 0.140 0.000 0.978 63 S CB 2.496 65.804 63.200 0.181 0.000 1.073 63 S HN 0.457 nan 8.310 nan 0.000 0.491 64 D N 0.129 120.594 120.400 0.109 0.000 2.399 64 D HA 0.218 4.876 4.640 0.030 0.000 0.269 64 D C -0.827 175.540 176.300 0.111 0.000 1.105 64 D CA 0.609 54.657 54.000 0.081 0.000 0.844 64 D CB 1.299 42.126 40.800 0.044 0.000 1.372 64 D HN 0.249 nan 8.370 nan 0.000 0.517 65 V N 2.374 122.366 119.914 0.129 0.000 2.653 65 V HA 0.268 4.405 4.120 0.030 0.000 0.298 65 V C -0.357 175.835 176.094 0.163 0.000 1.097 65 V CA -0.618 61.757 62.300 0.125 0.000 0.908 65 V CB 2.582 34.497 31.823 0.153 0.000 1.024 65 V HN -0.012 nan 8.190 nan 0.000 0.435 66 L N 4.518 125.761 121.223 0.033 0.000 2.395 66 L HA 0.570 4.928 4.340 0.030 0.000 0.269 66 L C -1.012 175.784 176.870 -0.123 0.000 1.133 66 L CA -0.130 54.706 54.840 -0.007 0.000 0.812 66 L CB 1.048 43.026 42.059 -0.136 0.000 1.125 66 L HN 0.508 nan 8.230 nan 0.000 0.452 67 F N 3.021 122.829 119.950 -0.235 0.000 2.771 67 F HA 0.308 4.853 4.527 0.031 0.000 0.365 67 F C -0.146 175.544 175.800 -0.183 0.000 1.169 67 F CA -0.455 57.370 58.000 -0.292 0.000 1.093 67 F CB 1.008 39.623 39.000 -0.641 0.000 1.363 67 F HN 0.189 nan 8.300 nan 0.000 0.496 68 L N 3.915 125.111 121.223 -0.046 0.000 2.382 68 L HA 0.228 4.586 4.340 0.030 0.000 0.259 68 L C 1.192 178.091 176.870 0.048 0.000 1.291 68 L CA -0.209 54.626 54.840 -0.008 0.000 1.176 68 L CB -0.016 42.005 42.059 -0.064 0.000 1.373 68 L HN 0.719 nan 8.230 nan 0.000 0.426 69 A N 2.413 125.317 122.820 0.141 0.000 2.346 69 A HA 0.308 4.646 4.320 0.030 0.000 0.242 69 A C 0.784 178.442 177.584 0.122 0.000 1.323 69 A CA -0.224 51.929 52.037 0.193 0.000 0.940 69 A CB -0.328 18.903 19.000 0.386 0.000 0.943 69 A HN 0.382 nan 8.150 nan 0.000 0.501 70 V N -0.131 119.813 119.914 0.050 0.000 3.385 70 V HA 0.125 4.263 4.120 0.030 0.000 0.301 70 V C 0.892 176.956 176.094 -0.051 0.000 1.082 70 V CA -0.788 61.505 62.300 -0.012 0.000 1.085 70 V CB 0.508 32.285 31.823 -0.077 0.000 1.152 70 V HN 0.521 nan 8.190 nan 0.000 0.465 71 K N 2.663 123.003 120.400 -0.100 0.000 2.168 71 K HA 0.066 4.404 4.320 0.030 0.000 0.244 71 K C -1.336 175.207 176.600 -0.095 0.000 1.065 71 K CA -0.219 56.036 56.287 -0.053 0.000 0.808 71 K CB -0.534 32.016 32.500 0.083 0.000 1.080 71 K HN 0.478 nan 8.250 nan 0.000 0.526 72 P HA -0.177 nan 4.420 nan 0.000 0.218 72 P C 0.198 177.520 177.300 0.037 0.000 1.149 72 P CA 1.521 64.647 63.100 0.043 0.000 0.817 72 P CB -0.171 31.584 31.700 0.091 0.000 0.785 73 H N -0.144 118.953 119.070 0.045 0.000 3.109 73 H HA 0.192 4.767 4.556 0.030 0.000 0.298 73 H C 1.234 176.616 175.328 0.090 0.000 1.248 73 H CA -0.321 55.772 56.048 0.074 0.000 1.204 73 H CB -1.353 28.465 29.762 0.092 0.000 1.367 73 H HN 0.174 nan 8.280 nan 0.000 0.592 74 I N 0.307 120.798 120.570 -0.131 0.000 3.164 74 I HA -0.213 3.975 4.170 0.030 0.000 0.278 74 I C 1.271 177.379 176.117 -0.016 0.000 1.320 74 I CA 0.282 61.519 61.300 -0.105 0.000 1.422 74 I CB -0.272 37.675 38.000 -0.088 0.000 1.066 74 I HN 0.214 nan 8.210 nan 0.000 0.503 75 I N 0.916 121.512 120.570 0.043 0.000 2.086 75 I HA -0.108 4.080 4.170 0.030 0.000 0.233 75 I C -0.361 175.779 176.117 0.039 0.000 1.060 75 I CA 1.769 63.093 61.300 0.040 0.000 1.326 75 I CB -1.974 36.062 38.000 0.060 0.000 1.067 75 I HN 0.121 nan 8.210 nan 0.000 0.398 76 P HA -0.026 nan 4.420 nan 0.000 0.204 76 P C 1.419 178.681 177.300 -0.063 0.000 1.215 76 P CA 1.069 64.137 63.100 -0.054 0.000 0.908 76 P CB -0.174 31.407 31.700 -0.197 0.000 0.738 77 F N -1.489 118.521 119.950 0.100 0.000 2.667 77 F HA -0.065 4.480 4.527 0.030 0.000 0.295 77 F C 1.418 177.256 175.800 0.063 0.000 1.185 77 F CA 0.761 58.819 58.000 0.096 0.000 1.479 77 F CB -1.263 37.819 39.000 0.136 0.000 1.116 77 F HN -0.102 nan 8.300 nan 0.000 0.606 78 I N -1.427 119.234 120.570 0.152 0.000 4.021 78 I HA 0.013 4.201 4.170 0.030 0.000 0.245 78 I C 1.909 178.008 176.117 -0.032 0.000 1.093 78 I CA 0.068 61.401 61.300 0.056 0.000 1.702 78 I CB -0.966 37.038 38.000 0.007 0.000 1.597 78 I HN -0.213 nan 8.210 nan 0.000 0.443 79 L N 1.538 122.706 121.223 -0.091 0.000 2.357 79 L HA -0.233 4.125 4.340 0.030 0.000 0.220 79 L C 1.298 177.955 176.870 -0.355 0.000 1.123 79 L CA 1.135 55.846 54.840 -0.215 0.000 0.782 79 L CB -0.723 41.205 42.059 -0.219 0.000 0.910 79 L HN 0.413 nan 8.230 nan 0.000 0.442 80 D N 0.014 120.308 120.400 -0.177 0.000 2.289 80 D HA -0.070 4.588 4.640 0.030 0.000 0.207 80 D C 1.201 177.575 176.300 0.123 0.000 0.966 80 D CA 0.796 54.773 54.000 -0.039 0.000 0.868 80 D CB 0.219 41.073 40.800 0.090 0.000 0.943 80 D HN 0.432 nan 8.370 nan 0.000 0.514 81 E N -0.149 120.078 120.200 0.045 0.000 2.499 81 E HA 0.139 4.507 4.350 0.030 0.000 0.199 81 E C 1.062 177.692 176.600 0.050 0.000 1.016 81 E CA -0.004 56.448 56.400 0.087 0.000 0.933 81 E CB 0.786 30.538 29.700 0.087 0.000 1.050 81 E HN 0.143 nan 8.360 nan 0.000 0.462 82 I N -1.397 119.159 120.570 -0.024 0.000 4.530 82 I HA 0.196 4.384 4.170 0.030 0.000 0.318 82 I C 2.029 178.115 176.117 -0.051 0.000 1.257 82 I CA 0.593 61.865 61.300 -0.047 0.000 1.301 82 I CB -0.946 36.987 38.000 -0.112 0.000 1.297 82 I HN 0.182 nan 8.210 nan 0.000 0.451 83 G N 1.811 110.507 108.800 -0.174 0.000 2.511 83 G HA2 -0.248 3.730 3.960 0.030 0.000 0.216 83 G HA3 -0.248 3.730 3.960 0.030 0.000 0.216 83 G C 1.621 176.705 174.900 0.306 0.000 1.218 83 G CA 1.252 46.298 45.100 -0.090 0.000 0.788 83 G HN 0.421 nan 8.290 nan 0.000 0.560 84 A N -0.125 123.021 122.820 0.543 0.000 2.272 84 A HA 0.075 4.413 4.320 0.030 0.000 0.213 84 A C 0.946 178.625 177.584 0.159 0.000 1.183 84 A CA 1.481 53.683 52.037 0.275 0.000 0.719 84 A CB -0.047 19.061 19.000 0.180 0.000 0.771 84 A HN 0.315 nan 8.150 nan 0.000 0.484 85 D N -0.399 120.091 120.400 0.151 0.000 2.938 85 D HA 0.412 5.070 4.640 0.030 0.000 0.369 85 D C -0.823 175.577 176.300 0.167 0.000 1.301 85 D CA 0.161 54.235 54.000 0.123 0.000 0.805 85 D CB 0.387 41.247 40.800 0.100 0.000 1.161 85 D HN 0.316 nan 8.370 nan 0.000 0.474 86 I N 0.626 121.305 120.570 0.182 0.000 2.607 86 I HA 0.230 4.418 4.170 0.030 0.000 0.290 86 I C -0.051 176.239 176.117 0.289 0.000 1.129 86 I CA -0.450 61.037 61.300 0.311 0.000 1.042 86 I CB 2.641 40.688 38.000 0.079 0.000 1.242 86 I HN -0.190 nan 8.210 nan 0.000 0.421 87 E N 3.371 123.807 120.200 0.393 0.000 2.476 87 E HA 0.308 4.676 4.350 0.030 0.000 0.246 87 E C -0.824 175.849 176.600 0.122 0.000 0.872 87 E CA -0.745 55.717 56.400 0.102 0.000 0.867 87 E CB 0.989 30.653 29.700 -0.061 0.000 1.533 87 E HN 0.437 nan 8.360 nan 0.000 0.399 88 D N 0.337 120.754 120.400 0.029 0.000 2.328 88 D HA -0.007 4.651 4.640 0.030 0.000 0.226 88 D C 0.859 177.159 176.300 0.001 0.000 1.066 88 D CA 0.260 54.284 54.000 0.039 0.000 0.861 88 D CB -0.022 40.787 40.800 0.015 0.000 0.912 88 D HN 0.180 nan 8.370 nan 0.000 0.521 89 R N 0.767 121.197 120.500 -0.117 0.000 2.391 89 R HA 0.131 4.489 4.340 0.030 0.000 0.249 89 R C -0.229 175.999 176.300 -0.119 0.000 0.957 89 R CA -0.245 55.754 56.100 -0.169 0.000 1.093 89 R CB -1.172 28.980 30.300 -0.245 0.000 1.156 89 R HN 0.289 nan 8.270 nan 0.000 0.526 90 H N -1.877 117.187 119.070 -0.012 0.000 3.155 90 H HA 0.358 4.932 4.556 0.030 0.000 0.328 90 H C -1.503 173.802 175.328 -0.038 0.000 1.059 90 H CA -1.281 54.758 56.048 -0.015 0.000 1.378 90 H CB 0.612 30.371 29.762 -0.006 0.000 1.998 90 H HN -0.073 nan 8.280 nan 0.000 0.480 91 I N 3.075 123.677 120.570 0.054 0.000 2.353 91 I HA 0.189 4.377 4.170 0.030 0.000 0.293 91 I C 0.274 176.292 176.117 -0.165 0.000 0.992 91 I CA -0.782 60.481 61.300 -0.061 0.000 1.268 91 I CB 1.500 39.453 38.000 -0.078 0.000 1.387 91 I HN 0.404 nan 8.210 nan 0.000 0.478 92 V N 6.788 126.574 119.914 -0.213 0.000 2.546 92 V HA 0.384 4.522 4.120 0.030 0.000 0.284 92 V C -0.031 175.843 176.094 -0.367 0.000 1.050 92 V CA -0.586 61.544 62.300 -0.284 0.000 0.981 92 V CB 1.591 33.271 31.823 -0.237 0.000 0.990 92 V HN 0.448 nan 8.190 nan 0.000 0.474 93 V N 3.722 123.302 119.914 -0.556 0.000 2.357 93 V HA 0.203 4.340 4.120 0.030 0.000 0.281 93 V C 0.829 176.681 176.094 -0.404 0.000 1.015 93 V CA -0.058 61.864 62.300 -0.629 0.000 0.827 93 V CB 1.359 32.373 31.823 -1.350 0.000 1.018 93 V HN 0.998 nan 8.190 nan 0.000 0.432 94 S N 1.818 117.383 115.700 -0.224 0.000 2.894 94 S HA -0.057 4.430 4.470 0.030 0.000 0.231 94 S C 0.700 175.260 174.600 -0.066 0.000 0.971 94 S CA -0.313 57.811 58.200 -0.126 0.000 1.005 94 S CB -1.211 61.934 63.200 -0.091 0.000 0.799 94 S HN 0.748 nan 8.310 nan 0.000 0.527 95 c N 3.013 121.580 118.600 -0.055 0.000 2.757 95 c HA 0.550 5.138 4.570 0.030 0.000 0.394 95 c C 1.019 175.140 174.090 0.052 0.000 1.311 95 c CA 0.058 56.409 56.329 0.037 0.000 1.323 95 c CB -2.648 39.943 42.510 0.135 0.000 2.159 95 c HN 0.836 nan 8.230 nan 0.000 0.611 96 A N 2.732 125.568 122.820 0.027 0.000 2.585 96 A HA 0.737 5.075 4.320 0.030 0.000 0.299 96 A C 0.104 177.698 177.584 0.016 0.000 1.047 96 A CA 0.110 52.163 52.037 0.027 0.000 0.723 96 A CB -0.236 18.771 19.000 0.012 0.000 1.275 96 A HN 2.330 nan 8.150 nan 0.000 0.408 97 A N 0.669 123.503 122.820 0.023 0.000 5.603 97 A HA 0.117 4.455 4.320 0.030 0.000 0.451 97 A C 1.513 179.107 177.584 0.017 0.000 1.662 97 A CA 1.943 53.993 52.037 0.023 0.000 1.270 97 A CB -1.236 17.781 19.000 0.028 0.000 1.470 97 A HN 2.741 nan 8.150 nan 0.000 0.543 98 G N -1.930 106.882 108.800 0.019 0.000 4.294 98 G HA2 0.516 4.494 3.960 0.030 0.000 0.301 98 G HA3 0.516 4.494 3.960 0.030 0.000 0.301 98 G C -0.378 174.528 174.900 0.011 0.000 1.321 98 G CA 0.558 45.667 45.100 0.014 0.000 1.190 98 G HN 1.080 nan 8.290 nan 0.000 0.600 99 V N 1.379 121.295 119.914 0.004 0.000 2.383 99 V HA 0.316 4.454 4.120 0.030 0.000 0.275 99 V C 0.797 176.885 176.094 -0.010 0.000 1.036 99 V CA -0.406 61.893 62.300 -0.003 0.000 0.889 99 V CB 0.973 32.789 31.823 -0.012 0.000 0.985 99 V HN 0.337 nan 8.190 nan 0.000 0.459 100 T N 5.109 119.658 114.554 -0.008 0.000 2.732 100 T HA 0.278 4.646 4.350 0.030 0.000 0.287 100 T C 1.636 176.324 174.700 -0.020 0.000 0.993 100 T CA 0.061 62.155 62.100 -0.011 0.000 0.966 100 T CB 0.805 69.669 68.868 -0.005 0.000 1.047 100 T HN 0.666 nan 8.240 nan 0.000 0.527 101 I N -1.192 119.367 120.570 -0.018 0.000 2.406 101 I HA 0.019 4.207 4.170 0.030 0.000 0.249 101 I C 1.792 177.895 176.117 -0.022 0.000 1.122 101 I CA 1.015 62.301 61.300 -0.024 0.000 1.431 101 I CB -0.360 37.631 38.000 -0.016 0.000 1.087 101 I HN 0.292 nan 8.210 nan 0.000 0.424 102 S N 0.782 116.475 115.700 -0.013 0.000 2.754 102 S HA 0.151 4.639 4.470 0.030 0.000 0.223 102 S C 1.530 176.124 174.600 -0.011 0.000 0.951 102 S CA 0.390 58.585 58.200 -0.009 0.000 0.954 102 S CB -0.131 63.067 63.200 -0.002 0.000 0.780 102 S HN 0.486 nan 8.310 nan 0.000 0.509 103 S N 0.712 116.402 115.700 -0.017 0.000 2.502 103 S HA 0.340 4.828 4.470 0.030 0.000 0.215 103 S C 1.237 175.819 174.600 -0.030 0.000 1.009 103 S CA -0.004 58.187 58.200 -0.015 0.000 0.908 103 S CB 0.153 63.346 63.200 -0.011 0.000 0.801 103 S HN 0.476 nan 8.310 nan 0.000 0.505 104 I N 0.227 120.771 120.570 -0.044 0.000 4.323 104 I HA 0.235 4.423 4.170 0.030 0.000 0.328 104 I C 1.610 177.687 176.117 -0.067 0.000 1.310 104 I CA 0.272 61.530 61.300 -0.070 0.000 1.186 104 I CB 0.364 38.313 38.000 -0.084 0.000 1.130 104 I HN 0.026 nan 8.210 nan 0.000 0.411 105 E N 1.920 122.094 120.200 -0.042 0.000 2.516 105 E HA -0.050 4.318 4.350 0.030 0.000 0.199 105 E C 0.513 177.104 176.600 -0.015 0.000 1.069 105 E CA 0.894 57.277 56.400 -0.028 0.000 0.876 105 E CB 0.084 29.775 29.700 -0.016 0.000 0.843 105 E HN 0.248 nan 8.360 nan 0.000 0.530 106 K N -0.966 119.424 120.400 -0.016 0.000 2.972 106 K HA 0.278 4.616 4.320 0.030 0.000 0.209 106 K C 0.328 176.932 176.600 0.007 0.000 1.128 106 K CA -0.059 56.231 56.287 0.005 0.000 1.024 106 K CB 0.874 33.380 32.500 0.009 0.000 0.754 106 K HN -0.153 nan 8.250 nan 0.000 0.454 107 K N -0.442 119.938 120.400 -0.034 0.000 2.826 107 K HA 0.246 4.584 4.320 0.030 0.000 0.195 107 K C 0.980 177.415 176.600 -0.276 0.000 1.516 107 K CA 0.066 56.294 56.287 -0.098 0.000 1.213 107 K CB 0.583 32.996 32.500 -0.145 0.000 1.762 107 K HN 0.003 nan 8.250 nan 0.000 0.583 108 L N 1.225 122.305 121.223 -0.238 0.000 2.607 108 L HA 0.167 4.525 4.340 0.030 0.000 0.228 108 L C 0.957 177.794 176.870 -0.054 0.000 1.123 108 L CA 0.424 55.106 54.840 -0.262 0.000 0.890 108 L CB 0.498 42.423 42.059 -0.223 0.000 1.103 108 L HN -0.019 nan 8.230 nan 0.000 0.468 109 S N -0.310 115.392 115.700 0.003 0.000 2.561 109 S HA 0.356 4.844 4.470 0.030 0.000 0.245 109 S C 1.133 175.794 174.600 0.102 0.000 1.001 109 S CA 0.357 58.585 58.200 0.047 0.000 1.002 109 S CB 0.712 63.924 63.200 0.020 0.000 0.805 109 S HN 0.384 nan 8.310 nan 0.000 0.458 110 A N -0.357 122.592 122.820 0.214 0.000 2.242 110 A HA 0.448 4.786 4.320 0.030 0.000 0.205 110 A C 0.644 178.414 177.584 0.311 0.000 1.353 110 A CA 0.037 52.223 52.037 0.248 0.000 1.005 110 A CB 0.036 19.215 19.000 0.297 0.000 1.127 110 A HN 0.423 nan 8.150 nan 0.000 0.498 111 F N 0.069 120.015 119.950 -0.007 0.000 2.664 111 F HA 0.545 5.090 4.527 0.031 0.000 0.303 111 F C 0.584 176.385 175.800 0.002 0.000 1.092 111 F CA -0.038 57.960 58.000 -0.003 0.000 1.305 111 F CB 0.223 39.221 39.000 -0.004 0.000 1.054 111 F HN 0.196 nan 8.300 nan 0.000 0.565 112 R N -1.151 119.459 120.500 0.183 0.000 2.824 112 R HA 0.313 4.671 4.340 0.030 0.000 0.267 112 R C -2.578 173.765 176.300 0.071 0.000 1.035 112 R CA -0.942 55.221 56.100 0.105 0.000 0.887 112 R CB 0.299 30.659 30.300 0.100 0.000 1.262 112 R HN -0.264 nan 8.270 nan 0.000 0.487 113 P HA -0.043 nan 4.420 nan 0.000 0.202 113 P C -0.789 176.529 177.300 0.031 0.000 1.121 113 P CA 1.869 64.989 63.100 0.034 0.000 0.939 113 P CB 0.168 31.883 31.700 0.025 0.000 0.761 114 A N -1.008 121.828 122.820 0.027 0.000 2.569 114 A HA 0.499 4.837 4.320 0.030 0.000 0.282 114 A C -2.406 175.190 177.584 0.020 0.000 1.165 114 A CA -1.029 51.020 52.037 0.021 0.000 0.747 114 A CB 0.191 19.201 19.000 0.017 0.000 1.215 114 A HN 0.084 nan 8.150 nan 0.000 0.431 115 P HA 0.363 nan 4.420 nan 0.000 0.286 115 P C -0.721 176.574 177.300 -0.009 0.000 1.293 115 P CA -0.397 62.703 63.100 0.000 0.000 0.770 115 P CB 0.720 32.404 31.700 -0.026 0.000 1.206 116 R N -0.033 120.452 120.500 -0.025 0.000 2.471 116 R HA 0.423 4.780 4.340 0.030 0.000 0.292 116 R C -0.806 175.449 176.300 -0.076 0.000 1.192 116 R CA -0.564 55.513 56.100 -0.038 0.000 1.257 116 R CB 0.627 30.906 30.300 -0.035 0.000 1.130 116 R HN 0.195 nan 8.270 nan 0.000 0.558 117 V N 5.150 125.023 119.914 -0.069 0.000 2.364 117 V HA 0.311 4.449 4.120 0.030 0.000 0.272 117 V C 0.081 176.123 176.094 -0.086 0.000 1.036 117 V CA -0.427 61.819 62.300 -0.090 0.000 0.880 117 V CB 1.380 33.160 31.823 -0.073 0.000 0.991 117 V HN 0.537 nan 8.190 nan 0.000 0.460 118 I N 5.612 126.109 120.570 -0.121 0.000 2.411 118 I HA 0.443 4.631 4.170 0.030 0.000 0.284 118 I C 0.253 176.308 176.117 -0.103 0.000 1.012 118 I CA -0.429 60.809 61.300 -0.104 0.000 1.119 118 I CB 1.563 39.481 38.000 -0.137 0.000 1.261 118 I HN 0.617 nan 8.210 nan 0.000 0.448 119 R N 4.981 125.450 120.500 -0.051 0.000 2.531 119 R HA 0.564 4.922 4.340 0.030 0.000 0.273 119 R C -0.732 175.565 176.300 -0.005 0.000 1.070 119 R CA -0.063 56.014 56.100 -0.039 0.000 1.112 119 R CB 1.278 31.565 30.300 -0.021 0.000 1.049 119 R HN 0.793 nan 8.270 nan 0.000 0.508 120 c N 5.059 123.658 118.600 -0.001 0.000 3.090 120 c HA 0.627 5.215 4.570 0.030 0.000 0.347 120 c C -1.546 172.572 174.090 0.046 0.000 1.147 120 c CA -0.985 55.370 56.329 0.044 0.000 1.305 120 c CB 1.538 44.085 42.510 0.062 0.000 1.692 120 c HN 0.879 nan 8.230 nan 0.000 0.506 121 M N 5.025 124.655 119.600 0.049 0.000 2.326 121 M HA 0.782 5.280 4.480 0.030 0.000 0.306 121 M C 0.219 176.552 176.300 0.054 0.000 1.054 121 M CA 0.095 55.419 55.300 0.041 0.000 0.922 121 M CB 1.736 34.346 32.600 0.017 0.000 1.632 121 M HN 1.171 nan 8.290 nan 0.000 0.436 122 T N 0.936 115.524 114.554 0.057 0.000 2.550 122 T HA 0.916 5.284 4.350 0.030 0.000 0.256 122 T C -0.843 173.868 174.700 0.020 0.000 0.866 122 T CA -0.638 61.496 62.100 0.057 0.000 1.163 122 T CB 1.228 70.150 68.868 0.090 0.000 1.460 122 T HN 0.743 nan 8.240 nan 0.000 0.498 123 N N -1.567 117.140 118.700 0.011 0.000 3.020 123 N HA 0.365 5.123 4.740 0.030 0.000 0.248 123 N C 0.489 175.990 175.510 -0.015 0.000 1.480 123 N CA -0.418 52.617 53.050 -0.024 0.000 0.874 123 N CB 0.229 38.673 38.487 -0.072 0.000 1.433 123 N HN 0.553 nan 8.380 nan 0.000 0.530 124 T N -0.774 113.766 114.554 -0.023 0.000 2.746 124 T HA -0.033 4.335 4.350 0.030 0.000 0.267 124 T C -1.107 173.576 174.700 -0.028 0.000 1.039 124 T CA 1.590 63.682 62.100 -0.012 0.000 1.142 124 T CB -1.180 67.703 68.868 0.024 0.000 0.866 124 T HN 0.602 nan 8.240 nan 0.000 0.444 125 P HA 0.007 nan 4.420 nan 0.000 0.231 125 P C 1.259 178.536 177.300 -0.039 0.000 1.154 125 P CA 0.405 63.494 63.100 -0.019 0.000 0.762 125 P CB -0.433 31.256 31.700 -0.018 0.000 0.790 126 V N 0.121 120.006 119.914 -0.047 0.000 2.358 126 V HA -0.198 3.940 4.120 0.030 0.000 0.246 126 V C 2.727 178.750 176.094 -0.118 0.000 1.047 126 V CA 1.531 63.794 62.300 -0.062 0.000 1.035 126 V CB -1.061 30.728 31.823 -0.056 0.000 0.658 126 V HN -0.000 nan 8.190 nan 0.000 0.452 127 V N -0.249 119.579 119.914 -0.145 0.000 2.613 127 V HA -0.268 3.870 4.120 0.030 0.000 0.259 127 V C 2.115 178.109 176.094 -0.168 0.000 1.099 127 V CA 1.976 64.151 62.300 -0.208 0.000 1.115 127 V CB -0.775 30.888 31.823 -0.268 0.000 0.686 127 V HN 0.424 nan 8.190 nan 0.000 0.481 128 V N -1.618 118.230 119.914 -0.110 0.000 2.502 128 V HA 0.232 4.370 4.120 0.030 0.000 0.234 128 V C 1.989 178.049 176.094 -0.056 0.000 1.072 128 V CA 1.507 63.761 62.300 -0.077 0.000 1.094 128 V CB 0.134 31.928 31.823 -0.048 0.000 0.761 128 V HN 0.534 nan 8.190 nan 0.000 0.489 129 R N -1.049 119.430 120.500 -0.035 0.000 2.048 129 R HA -0.050 4.307 4.340 0.030 0.000 0.038 129 R C 0.350 176.660 176.300 0.018 0.000 0.661 129 R CA 0.331 56.426 56.100 -0.007 0.000 2.197 129 R CB -0.209 30.094 30.300 0.006 0.000 0.854 129 R HN 0.387 nan 8.270 nan 0.000 0.552 130 E N 1.356 121.560 120.200 0.006 0.000 2.368 130 E HA 0.218 4.586 4.350 0.030 0.000 0.188 130 E C 0.660 177.262 176.600 0.005 0.000 1.061 130 E CA 0.414 56.821 56.400 0.011 0.000 0.933 130 E CB 0.545 30.243 29.700 -0.003 0.000 1.091 130 E HN 0.388 nan 8.360 nan 0.000 0.458 131 G N 0.875 109.682 108.800 0.012 0.000 2.667 131 G HA2 0.379 4.357 3.960 0.030 0.000 0.250 131 G HA3 0.379 4.357 3.960 0.030 0.000 0.250 131 G C -0.466 174.467 174.900 0.055 0.000 1.212 131 G CA 0.029 45.136 45.100 0.012 0.000 0.874 131 G HN 0.185 nan 8.290 nan 0.000 0.561 132 A N -0.311 122.542 122.820 0.056 0.000 2.375 132 A HA 0.737 5.074 4.320 0.030 0.000 0.295 132 A C -0.220 177.439 177.584 0.125 0.000 1.066 132 A CA -0.204 51.911 52.037 0.130 0.000 0.722 132 A CB 1.914 20.942 19.000 0.047 0.000 1.206 132 A HN 1.119 nan 8.150 nan 0.000 0.435 133 T N 0.765 115.417 114.554 0.163 0.000 2.864 133 T HA 0.724 5.092 4.350 0.030 0.000 0.299 133 T C -1.296 173.431 174.700 0.044 0.000 1.166 133 T CA -0.323 61.839 62.100 0.104 0.000 1.007 133 T CB 1.444 70.384 68.868 0.121 0.000 1.219 133 T HN 0.974 nan 8.240 nan 0.000 0.506 134 V N 3.160 123.073 119.914 -0.002 0.000 3.040 134 V HA 0.756 4.894 4.120 0.030 0.000 0.312 134 V C -1.392 174.658 176.094 -0.073 0.000 1.115 134 V CA -0.958 61.248 62.300 -0.156 0.000 0.998 134 V CB 1.829 33.560 31.823 -0.152 0.000 1.042 134 V HN 0.974 nan 8.190 nan 0.000 0.433 135 Y N 0.402 120.692 120.300 -0.015 0.000 2.605 135 Y HA 0.990 5.557 4.550 0.027 0.000 0.343 135 Y C -0.332 175.545 175.900 -0.037 0.000 1.036 135 Y CA -1.490 56.594 58.100 -0.028 0.000 1.065 135 Y CB 1.679 40.120 38.460 -0.032 0.000 1.288 135 Y HN 0.861 nan 8.280 nan 0.000 0.481 136 A N 0.791 123.730 122.820 0.197 0.000 2.498 136 A HA 0.694 5.032 4.320 0.030 0.000 0.298 136 A C 0.143 177.771 177.584 0.074 0.000 1.075 136 A CA -0.349 51.753 52.037 0.108 0.000 0.714 136 A CB 1.023 20.042 19.000 0.031 0.000 1.299 136 A HN 0.877 nan 8.150 nan 0.000 0.407 137 T N 0.530 115.106 114.554 0.037 0.000 3.269 137 T HA 0.400 4.768 4.350 0.030 0.000 0.216 137 T C 1.066 175.759 174.700 -0.012 0.000 1.111 137 T CA 1.377 63.467 62.100 -0.016 0.000 2.053 137 T CB -0.617 68.225 68.868 -0.043 0.000 1.224 137 T HN 2.482 nan 8.240 nan 0.000 0.352 138 G N 0.607 109.412 108.800 0.008 0.000 2.860 138 G HA2 0.066 4.044 3.960 0.030 0.000 0.547 138 G HA3 0.066 4.044 3.960 0.030 0.000 0.547 138 G C 0.170 175.087 174.900 0.028 0.000 1.103 138 G CA -0.236 44.872 45.100 0.014 0.000 1.126 138 G HN 0.980 nan 8.290 nan 0.000 0.490 139 T N 0.356 114.946 114.554 0.061 0.000 3.970 139 T HA -0.213 4.155 4.350 0.030 0.000 0.361 139 T C 0.822 175.600 174.700 0.130 0.000 0.758 139 T CA 2.144 64.288 62.100 0.074 0.000 1.940 139 T CB -1.617 67.270 68.868 0.031 0.000 1.821 139 T HN 2.398 nan 8.240 nan 0.000 0.818 140 H N -0.846 118.217 119.070 -0.012 0.000 2.830 140 H HA -0.043 4.531 4.556 0.031 0.000 0.331 140 H C 0.942 176.258 175.328 -0.021 0.000 1.227 140 H CA 1.979 58.019 56.048 -0.014 0.000 1.152 140 H CB -0.925 28.831 29.762 -0.010 0.000 1.045 140 H HN 1.406 nan 8.280 nan 0.000 0.745 141 A N -0.719 122.090 122.820 -0.019 0.000 2.533 141 A HA -0.036 4.302 4.320 0.030 0.000 0.218 141 A C 0.984 178.499 177.584 -0.115 0.000 2.851 141 A CA 0.732 52.746 52.037 -0.037 0.000 1.585 141 A CB -1.305 17.663 19.000 -0.052 0.000 0.169 141 A HN 0.714 nan 8.150 nan 0.000 0.564 142 Q N 0.183 119.829 119.800 -0.257 0.000 3.429 142 Q HA 0.240 4.598 4.340 0.030 0.000 0.195 142 Q C 1.527 177.455 176.000 -0.120 0.000 1.219 142 Q CA 2.070 57.706 55.803 -0.279 0.000 1.349 142 Q CB 0.094 28.509 28.738 -0.539 0.000 1.461 142 Q HN 1.355 nan 8.270 nan 0.000 0.734 143 V N -1.152 118.709 119.914 -0.088 0.000 0.688 143 V HA -0.354 3.784 4.120 0.030 0.000 0.092 143 V C 0.630 176.694 176.094 -0.051 0.000 0.816 143 V CA 1.911 64.186 62.300 -0.041 0.000 3.105 143 V CB -1.166 30.648 31.823 -0.014 0.000 0.212 143 V HN 0.903 nan 8.190 nan 0.000 0.133 144 E N 0.130 120.303 120.200 -0.045 0.000 2.496 144 E HA 0.218 4.586 4.350 0.030 0.000 0.200 144 E C 0.849 177.411 176.600 -0.065 0.000 1.016 144 E CA 0.755 57.125 56.400 -0.051 0.000 0.962 144 E CB 0.488 30.167 29.700 -0.035 0.000 1.071 144 E HN 0.855 nan 8.360 nan 0.000 0.457 145 D N -0.901 119.454 120.400 -0.076 0.000 2.379 145 D HA 0.045 4.703 4.640 0.030 0.000 0.208 145 D C 1.605 177.828 176.300 -0.128 0.000 1.065 145 D CA 0.687 54.636 54.000 -0.084 0.000 0.848 145 D CB 0.405 41.167 40.800 -0.064 0.000 0.949 145 D HN 0.154 nan 8.370 nan 0.000 0.509 146 G N -0.017 108.693 108.800 -0.150 0.000 2.556 146 G HA2 -0.106 3.872 3.960 0.030 0.000 0.209 146 G HA3 -0.106 3.872 3.960 0.030 0.000 0.209 146 G C 1.682 176.403 174.900 -0.297 0.000 1.159 146 G CA -0.060 44.907 45.100 -0.223 0.000 0.828 146 G HN 0.123 nan 8.290 nan 0.000 0.553 147 R N 0.225 120.613 120.500 -0.187 0.000 2.341 147 R HA 0.124 4.482 4.340 0.030 0.000 0.213 147 R C 1.892 178.099 176.300 -0.155 0.000 1.082 147 R CA 0.503 56.510 56.100 -0.156 0.000 1.017 147 R CB -0.617 29.637 30.300 -0.076 0.000 0.860 147 R HN 0.318 nan 8.270 nan 0.000 0.473 148 L N -0.520 120.607 121.223 -0.159 0.000 2.552 148 L HA 0.155 4.513 4.340 0.030 0.000 0.227 148 L C 1.389 178.175 176.870 -0.141 0.000 1.146 148 L CA 1.245 56.012 54.840 -0.121 0.000 0.858 148 L CB 0.026 42.027 42.059 -0.096 0.000 0.969 148 L HN 0.278 nan 8.230 nan 0.000 0.451 149 M N -1.937 117.520 119.600 -0.239 0.000 2.556 149 M HA -0.005 4.493 4.480 0.030 0.000 0.264 149 M C 1.915 178.110 176.300 -0.175 0.000 1.163 149 M CA 0.681 55.842 55.300 -0.230 0.000 1.186 149 M CB -0.215 32.152 32.600 -0.389 0.000 1.321 149 M HN 0.180 nan 8.290 nan 0.000 0.485 150 E N 1.042 121.082 120.200 -0.266 0.000 2.267 150 E HA -0.224 4.144 4.350 0.030 0.000 0.197 150 E C 1.790 178.398 176.600 0.013 0.000 0.998 150 E CA 1.250 57.652 56.400 0.004 0.000 0.830 150 E CB 0.184 29.941 29.700 0.094 0.000 0.751 150 E HN 0.540 nan 8.360 nan 0.000 0.491 151 Q N -0.065 119.716 119.800 -0.032 0.000 2.020 151 Q HA -0.138 4.220 4.340 0.030 0.000 0.198 151 Q C 2.304 178.308 176.000 0.006 0.000 0.974 151 Q CA 1.182 56.977 55.803 -0.014 0.000 0.829 151 Q CB -0.170 28.547 28.738 -0.035 0.000 0.894 151 Q HN 0.262 nan 8.270 nan 0.000 0.433 152 L N 0.397 121.611 121.223 -0.016 0.000 2.191 152 L HA -0.130 4.228 4.340 0.030 0.000 0.212 152 L C 1.543 178.479 176.870 0.110 0.000 1.103 152 L CA 1.664 56.487 54.840 -0.029 0.000 0.769 152 L CB -0.105 41.888 42.059 -0.109 0.000 0.908 152 L HN 0.172 nan 8.230 nan 0.000 0.438 153 L N -2.340 118.969 121.223 0.144 0.000 2.347 153 L HA 0.098 4.456 4.340 0.030 0.000 0.196 153 L C 2.258 179.227 176.870 0.164 0.000 1.072 153 L CA 0.763 55.733 54.840 0.217 0.000 0.817 153 L CB -0.866 41.331 42.059 0.230 0.000 1.029 153 L HN 0.027 nan 8.230 nan 0.000 0.478 154 S N 0.037 115.804 115.700 0.112 0.000 2.559 154 S HA -0.126 4.362 4.470 0.030 0.000 0.250 154 S C 1.881 176.533 174.600 0.088 0.000 0.977 154 S CA 1.219 59.461 58.200 0.070 0.000 0.958 154 S CB -0.265 62.942 63.200 0.012 0.000 0.751 154 S HN 0.578 nan 8.310 nan 0.000 0.534 155 S N -0.837 114.929 115.700 0.111 0.000 2.483 155 S HA 0.143 4.631 4.470 0.030 0.000 0.221 155 S C 1.050 175.721 174.600 0.117 0.000 1.030 155 S CA 0.204 58.468 58.200 0.107 0.000 0.925 155 S CB 0.229 63.495 63.200 0.110 0.000 0.795 155 S HN 0.290 nan 8.310 nan 0.000 0.511 156 V N 1.293 121.291 119.914 0.140 0.000 3.271 156 V HA 0.633 4.771 4.120 0.030 0.000 0.327 156 V C 1.113 177.252 176.094 0.076 0.000 1.389 156 V CA 0.311 62.665 62.300 0.091 0.000 1.156 156 V CB -0.518 31.343 31.823 0.062 0.000 1.103 156 V HN 0.714 nan 8.190 nan 0.000 0.453 157 G N -0.153 108.715 108.800 0.113 0.000 2.687 157 G HA2 0.334 4.312 3.960 0.030 0.000 0.106 157 G HA3 0.334 4.312 3.960 0.030 0.000 0.106 157 G C -1.296 173.746 174.900 0.237 0.000 1.082 157 G CA 0.112 45.295 45.100 0.138 0.000 1.394 157 G HN 0.144 nan 8.290 nan 0.000 0.627 158 F N 0.440 120.415 119.950 0.042 0.000 2.651 158 F HA 0.636 5.176 4.527 0.022 0.000 0.327 158 F C -0.938 174.885 175.800 0.037 0.000 1.133 158 F CA -0.995 57.026 58.000 0.034 0.000 1.076 158 F CB 0.953 39.957 39.000 0.007 0.000 1.315 158 F HN 0.638 nan 8.300 nan 0.000 0.499 159 C N 2.242 121.166 119.300 -0.626 0.000 3.161 159 C HA 1.019 5.497 4.460 0.030 0.000 0.330 159 C C -0.398 174.209 174.990 -0.639 0.000 1.396 159 C CA -0.305 58.448 59.018 -0.441 0.000 1.536 159 C CB 2.036 29.767 27.740 -0.015 0.000 1.978 159 C HN 1.086 nan 8.230 nan 0.000 0.454 160 T N 0.156 114.416 114.554 -0.490 0.000 2.631 160 T HA 0.244 4.612 4.350 0.030 0.000 0.276 160 T C -2.224 172.016 174.700 -0.767 0.000 1.904 160 T CA -0.703 61.128 62.100 -0.448 0.000 0.977 160 T CB 0.381 69.060 68.868 -0.314 0.000 2.099 160 T HN 0.944 nan 8.240 nan 0.000 0.488 161 E N -0.212 119.672 120.200 -0.526 0.000 2.413 161 E HA 0.786 5.154 4.350 0.030 0.000 0.277 161 E C -1.865 174.614 176.600 -0.202 0.000 0.958 161 E CA -0.874 55.227 56.400 -0.498 0.000 0.779 161 E CB 2.324 31.746 29.700 -0.462 0.000 1.278 161 E HN 0.478 nan 8.360 nan 0.000 0.456 162 V N 0.662 120.489 119.914 -0.145 0.000 3.098 162 V HA 0.130 4.268 4.120 0.030 0.000 0.294 162 V C -0.737 175.327 176.094 -0.050 0.000 1.351 162 V CA -1.062 61.195 62.300 -0.072 0.000 0.999 162 V CB 1.758 33.546 31.823 -0.058 0.000 1.104 162 V HN 0.900 nan 8.190 nan 0.000 0.438 163 E N 2.575 122.760 120.200 -0.025 0.000 3.142 163 E HA -0.240 4.128 4.350 0.030 0.000 0.276 163 E C 0.868 177.459 176.600 -0.016 0.000 0.887 163 E CA 0.984 57.376 56.400 -0.013 0.000 0.975 163 E CB 0.782 30.478 29.700 -0.006 0.000 0.937 163 E HN 0.877 nan 8.360 nan 0.000 0.516 164 E N 3.002 123.197 120.200 -0.008 0.000 2.208 164 E HA -0.325 4.043 4.350 0.030 0.000 0.202 164 E C 1.186 177.781 176.600 -0.008 0.000 1.014 164 E CA 2.195 58.591 56.400 -0.008 0.000 0.819 164 E CB -0.083 29.616 29.700 -0.002 0.000 0.735 164 E HN 0.748 nan 8.360 nan 0.000 0.469 165 D N 0.474 120.870 120.400 -0.006 0.000 2.158 165 D HA -0.234 4.424 4.640 0.030 0.000 0.197 165 D C 2.024 178.319 176.300 -0.008 0.000 0.995 165 D CA 1.249 55.246 54.000 -0.005 0.000 0.846 165 D CB -0.579 40.219 40.800 -0.004 0.000 0.941 165 D HN 0.340 nan 8.370 nan 0.000 0.456 166 L N -0.078 121.137 121.223 -0.012 0.000 2.201 166 L HA -0.040 4.318 4.340 0.030 0.000 0.212 166 L C 2.500 179.362 176.870 -0.014 0.000 1.105 166 L CA 0.536 55.367 54.840 -0.015 0.000 0.775 166 L CB -0.456 41.590 42.059 -0.022 0.000 0.913 166 L HN 0.103 nan 8.230 nan 0.000 0.440 167 I N 0.178 120.739 120.570 -0.015 0.000 2.194 167 I HA -0.353 3.834 4.170 0.030 0.000 0.246 167 I C 2.180 178.294 176.117 -0.006 0.000 1.093 167 I CA 1.391 62.684 61.300 -0.012 0.000 1.355 167 I CB -0.434 37.561 38.000 -0.009 0.000 1.046 167 I HN 0.321 nan 8.210 nan 0.000 0.413 168 D N 1.002 121.400 120.400 -0.003 0.000 2.123 168 D HA -0.185 4.473 4.640 0.030 0.000 0.196 168 D C 2.190 178.490 176.300 0.001 0.000 0.992 168 D CA 1.727 55.727 54.000 0.001 0.000 0.833 168 D CB -0.085 40.716 40.800 0.002 0.000 0.954 168 D HN 0.435 nan 8.370 nan 0.000 0.455 169 A N 0.933 123.752 122.820 -0.002 0.000 1.826 169 A HA -0.095 4.243 4.320 0.030 0.000 0.214 169 A C 2.519 180.101 177.584 -0.004 0.000 1.212 169 A CA 0.992 53.028 52.037 -0.002 0.000 0.605 169 A CB -0.975 18.022 19.000 -0.005 0.000 0.861 169 A HN 0.092 nan 8.150 nan 0.000 0.447 170 V N 0.734 120.642 119.914 -0.009 0.000 2.592 170 V HA -0.318 3.820 4.120 0.030 0.000 0.262 170 V C 2.606 178.689 176.094 -0.018 0.000 1.108 170 V CA 2.506 64.798 62.300 -0.013 0.000 1.121 170 V CB -1.378 30.437 31.823 -0.014 0.000 0.689 170 V HN 0.712 nan 8.190 nan 0.000 0.479 171 T N -0.157 114.390 114.554 -0.012 0.000 2.735 171 T HA -0.023 4.345 4.350 0.030 0.000 0.256 171 T C 1.958 176.650 174.700 -0.014 0.000 1.042 171 T CA 1.167 63.257 62.100 -0.016 0.000 1.147 171 T CB -0.714 68.151 68.868 -0.004 0.000 0.865 171 T HN 0.576 nan 8.240 nan 0.000 0.421 172 G N 1.227 110.035 108.800 0.014 0.000 2.516 172 G HA2 -0.101 3.877 3.960 0.030 0.000 0.221 172 G HA3 -0.101 3.877 3.960 0.030 0.000 0.221 172 G C 1.243 176.192 174.900 0.082 0.000 1.107 172 G CA 0.778 45.911 45.100 0.056 0.000 0.747 172 G HN 0.318 nan 8.290 nan 0.000 0.567 173 L N 0.718 121.951 121.223 0.017 0.000 2.597 173 L HA 0.279 4.637 4.340 0.030 0.000 0.188 173 L C 2.902 179.704 176.870 -0.113 0.000 1.333 173 L CA 2.006 56.847 54.840 0.002 0.000 1.543 173 L CB -0.726 41.327 42.059 -0.010 0.000 1.504 173 L HN 0.139 nan 8.230 nan 0.000 0.813 174 S N -0.323 115.312 115.700 -0.108 0.000 2.419 174 S HA -0.060 4.428 4.470 0.030 0.000 0.233 174 S C 1.971 176.464 174.600 -0.177 0.000 1.016 174 S CA 0.873 58.984 58.200 -0.148 0.000 0.974 174 S CB -1.522 61.624 63.200 -0.089 0.000 0.786 174 S HN 0.639 nan 8.310 nan 0.000 0.492 175 G N 1.145 109.865 108.800 -0.134 0.000 2.480 175 G HA2 -0.140 3.838 3.960 0.030 0.000 0.216 175 G HA3 -0.140 3.838 3.960 0.030 0.000 0.216 175 G C 1.644 176.421 174.900 -0.204 0.000 1.200 175 G CA 1.054 46.082 45.100 -0.120 0.000 0.782 175 G HN 0.603 nan 8.290 nan 0.000 0.554 176 S N 0.343 115.873 115.700 -0.284 0.000 2.421 176 S HA 0.116 4.604 4.470 0.030 0.000 0.224 176 S C 2.484 176.460 174.600 -1.040 0.000 1.035 176 S CA 0.833 58.758 58.200 -0.458 0.000 0.953 176 S CB -0.485 62.611 63.200 -0.173 0.000 0.810 176 S HN 0.609 nan 8.310 nan 0.000 0.497 177 G N 3.261 111.328 108.800 -1.221 0.000 2.869 177 G HA2 -0.314 3.664 3.960 0.030 0.000 0.240 177 G HA3 -0.314 3.664 3.960 0.030 0.000 0.240 177 G C -0.835 173.584 174.900 -0.802 0.000 1.143 177 G CA 1.806 46.240 45.100 -1.110 0.000 0.749 177 G HN 0.401 nan 8.290 nan 0.000 0.646 178 P HA -0.152 nan 4.420 nan 0.000 0.218 178 P C 2.078 178.751 177.300 -1.046 0.000 1.150 178 P CA 2.344 64.980 63.100 -0.772 0.000 0.841 178 P CB -0.235 31.098 31.700 -0.612 0.000 0.784 179 A N -1.985 120.446 122.820 -0.648 0.000 1.930 179 A HA -0.162 4.176 4.320 0.030 0.000 0.215 179 A C 2.085 179.666 177.584 -0.005 0.000 1.176 179 A CA 1.019 52.881 52.037 -0.291 0.000 0.632 179 A CB -1.652 17.304 19.000 -0.073 0.000 0.819 179 A HN 0.212 nan 8.150 nan 0.000 0.445 180 Y N -0.152 120.055 120.300 -0.155 0.000 2.097 180 Y HA -0.251 4.318 4.550 0.032 0.000 0.282 180 Y C 3.069 178.939 175.900 -0.049 0.000 1.152 180 Y CA 0.488 58.538 58.100 -0.084 0.000 1.136 180 Y CB -0.486 37.917 38.460 -0.094 0.000 0.975 180 Y HN 0.367 nan 8.280 nan 0.000 0.498 181 A N 0.694 123.542 122.820 0.046 0.000 1.908 181 A HA -0.204 4.134 4.320 0.030 0.000 0.218 181 A C 2.040 179.739 177.584 0.192 0.000 1.181 181 A CA 1.471 53.541 52.037 0.054 0.000 0.627 181 A CB -1.508 17.461 19.000 -0.051 0.000 0.818 181 A HN 0.570 nan 8.150 nan 0.000 0.445 182 F N -0.214 119.763 119.950 0.044 0.000 2.333 182 F HA -0.157 4.384 4.527 0.024 0.000 0.300 182 F C 2.574 178.401 175.800 0.045 0.000 1.083 182 F CA 0.899 58.918 58.000 0.032 0.000 1.395 182 F CB -0.173 38.839 39.000 0.020 0.000 1.056 182 F HN 0.210 nan 8.300 nan 0.000 0.529 183 T N -0.359 114.341 114.554 0.243 0.000 2.866 183 T HA 0.036 4.404 4.350 0.030 0.000 0.250 183 T C 2.268 177.053 174.700 0.141 0.000 1.033 183 T CA 0.828 63.026 62.100 0.164 0.000 1.145 183 T CB -0.362 68.589 68.868 0.138 0.000 0.866 183 T HN 0.240 nan 8.240 nan 0.000 0.434 184 A N 1.351 124.262 122.820 0.151 0.000 1.997 184 A HA -0.080 4.258 4.320 0.030 0.000 0.221 184 A C 2.159 179.816 177.584 0.120 0.000 1.172 184 A CA 1.373 53.499 52.037 0.148 0.000 0.645 184 A CB -0.882 18.218 19.000 0.167 0.000 0.813 184 A HN 0.447 nan 8.150 nan 0.000 0.454 185 L N -1.293 120.009 121.223 0.131 0.000 1.947 185 L HA -0.147 4.211 4.340 0.030 0.000 0.211 185 L C 2.404 179.318 176.870 0.074 0.000 1.098 185 L CA 1.658 56.558 54.840 0.099 0.000 0.767 185 L CB -0.937 41.190 42.059 0.114 0.000 0.891 185 L HN 0.522 nan 8.230 nan 0.000 0.436 186 D N -0.216 120.227 120.400 0.072 0.000 2.360 186 D HA -0.310 4.348 4.640 0.030 0.000 0.192 186 D C 1.812 178.138 176.300 0.044 0.000 1.025 186 D CA 1.840 55.869 54.000 0.048 0.000 0.903 186 D CB 0.147 40.978 40.800 0.053 0.000 0.900 186 D HN 0.403 nan 8.370 nan 0.000 0.452 187 A N 0.072 122.926 122.820 0.056 0.000 1.821 187 A HA -0.081 4.257 4.320 0.030 0.000 0.215 187 A C 2.448 180.051 177.584 0.033 0.000 1.214 187 A CA 1.558 53.623 52.037 0.047 0.000 0.608 187 A CB -1.124 17.913 19.000 0.062 0.000 0.862 187 A HN 0.350 nan 8.150 nan 0.000 0.448 188 L N -0.479 120.764 121.223 0.034 0.000 2.011 188 L HA -0.307 4.051 4.340 0.030 0.000 0.225 188 L C 2.615 179.494 176.870 0.015 0.000 1.084 188 L CA 1.516 56.367 54.840 0.019 0.000 0.791 188 L CB -0.834 41.238 42.059 0.023 0.000 0.898 188 L HN 0.461 nan 8.230 nan 0.000 0.440 189 A N -1.349 121.483 122.820 0.019 0.000 2.142 189 A HA -0.133 4.205 4.320 0.030 0.000 0.208 189 A C 1.300 178.890 177.584 0.010 0.000 1.344 189 A CA 1.248 53.292 52.037 0.012 0.000 1.045 189 A CB -0.520 18.487 19.000 0.012 0.000 0.784 189 A HN 0.475 nan 8.150 nan 0.000 0.509 190 D N -1.855 118.552 120.400 0.011 0.000 2.559 190 D HA 0.067 4.725 4.640 0.030 0.000 0.296 190 D C 2.073 178.377 176.300 0.006 0.000 1.118 190 D CA 1.022 55.028 54.000 0.009 0.000 0.967 190 D CB -0.487 40.321 40.800 0.013 0.000 1.607 190 D HN 0.301 nan 8.370 nan 0.000 0.493 191 G N 0.948 109.752 108.800 0.006 0.000 2.480 191 G HA2 -0.220 3.758 3.960 0.030 0.000 0.216 191 G HA3 -0.220 3.758 3.960 0.030 0.000 0.216 191 G C 1.580 176.481 174.900 0.001 0.000 1.200 191 G CA 1.597 46.698 45.100 0.002 0.000 0.782 191 G HN 0.346 nan 8.290 nan 0.000 0.554 192 G N 0.253 109.053 108.800 0.001 0.000 2.513 192 G HA2 -0.225 3.753 3.960 0.030 0.000 0.219 192 G HA3 -0.225 3.753 3.960 0.030 0.000 0.219 192 G C 1.795 176.696 174.900 0.000 0.000 1.160 192 G CA 1.404 46.504 45.100 -0.000 0.000 0.767 192 G HN 0.366 nan 8.290 nan 0.000 0.571 193 V N 0.705 120.620 119.914 0.002 0.000 2.490 193 V HA -0.150 3.988 4.120 0.030 0.000 0.250 193 V C 2.674 178.768 176.094 0.001 0.000 1.061 193 V CA 2.241 64.541 62.300 0.001 0.000 1.064 193 V CB -0.334 31.490 31.823 0.002 0.000 0.670 193 V HN 0.473 nan 8.190 nan 0.000 0.461 194 K N -0.170 120.231 120.400 0.002 0.000 1.985 194 K HA -0.192 4.146 4.320 0.030 0.000 0.210 194 K C 2.090 178.690 176.600 0.001 0.000 1.047 194 K CA 1.639 57.927 56.287 0.002 0.000 0.932 194 K CB -0.168 32.333 32.500 0.002 0.000 0.716 194 K HN 0.228 nan 8.250 nan 0.000 0.439 195 M N -0.521 119.080 119.600 0.000 0.000 2.629 195 M HA -0.023 4.475 4.480 0.030 0.000 0.257 195 M C 1.488 177.787 176.300 -0.001 0.000 1.071 195 M CA 1.602 56.902 55.300 -0.000 0.000 1.077 195 M CB -0.170 32.429 32.600 -0.001 0.000 1.423 195 M HN 0.665 nan 8.290 nan 0.000 0.508 196 G N -0.505 108.294 108.800 -0.001 0.000 3.288 196 G HA2 -0.110 3.868 3.960 0.030 0.000 0.195 196 G HA3 -0.110 3.868 3.960 0.030 0.000 0.195 196 G C 0.178 175.077 174.900 -0.002 0.000 1.093 196 G CA -0.540 44.560 45.100 -0.001 0.000 0.852 196 G HN 0.333 nan 8.290 nan 0.000 0.453 197 L N 3.471 124.693 121.223 -0.002 0.000 2.516 197 L HA 0.243 4.601 4.340 0.030 0.000 0.288 197 L C -1.159 175.710 176.870 -0.002 0.000 1.246 197 L CA -0.921 53.917 54.840 -0.002 0.000 0.844 197 L CB -0.242 41.816 42.059 -0.002 0.000 1.106 197 L HN 0.226 nan 8.230 nan 0.000 0.509 198 P HA 0.150 nan 4.420 nan 0.000 0.277 198 P C 0.001 177.300 177.300 -0.003 0.000 1.271 198 P CA -0.585 62.513 63.100 -0.003 0.000 0.795 198 P CB 0.939 32.637 31.700 -0.003 0.000 1.101 199 R N 1.086 121.584 120.500 -0.003 0.000 2.151 199 R HA -0.149 4.209 4.340 0.030 0.000 0.220 199 R C 2.576 178.873 176.300 -0.006 0.000 1.120 199 R CA 2.116 58.213 56.100 -0.004 0.000 0.882 199 R CB -1.589 28.708 30.300 -0.005 0.000 0.806 199 R HN 0.391 nan 8.270 nan 0.000 0.440 200 R N -0.064 120.431 120.500 -0.008 0.000 2.159 200 R HA -0.226 4.132 4.340 0.030 0.000 0.249 200 R C 2.204 178.499 176.300 -0.008 0.000 1.136 200 R CA 2.312 58.406 56.100 -0.010 0.000 0.951 200 R CB -0.812 29.482 30.300 -0.011 0.000 0.876 200 R HN 0.345 nan 8.270 nan 0.000 0.440 201 L N 0.719 121.938 121.223 -0.006 0.000 2.042 201 L HA -0.139 4.219 4.340 0.030 0.000 0.210 201 L C 2.331 179.199 176.870 -0.003 0.000 1.076 201 L CA 2.268 57.106 54.840 -0.004 0.000 0.749 201 L CB -0.838 41.219 42.059 -0.004 0.000 0.893 201 L HN 0.318 nan 8.230 nan 0.000 0.432 202 A N -1.037 121.782 122.820 -0.002 0.000 1.877 202 A HA -0.151 4.186 4.320 0.030 0.000 0.216 202 A C 2.228 179.814 177.584 0.003 0.000 1.186 202 A CA 2.216 54.254 52.037 0.001 0.000 0.620 202 A CB -1.178 17.823 19.000 0.001 0.000 0.822 202 A HN 0.334 nan 8.150 nan 0.000 0.443 203 V N 0.612 120.526 119.914 0.000 0.000 2.255 203 V HA -0.316 3.822 4.120 0.030 0.000 0.247 203 V C 2.706 178.801 176.094 0.002 0.000 1.051 203 V CA 2.179 64.479 62.300 0.001 0.000 1.018 203 V CB -1.073 30.744 31.823 -0.010 0.000 0.641 203 V HN 0.466 nan 8.190 nan 0.000 0.445 204 R N 0.569 121.068 120.500 -0.003 0.000 2.122 204 R HA -0.157 4.201 4.340 0.030 0.000 0.236 204 R C 2.278 178.580 176.300 0.004 0.000 1.129 204 R CA 1.798 57.897 56.100 -0.001 0.000 0.925 204 R CB -1.583 28.715 30.300 -0.004 0.000 0.850 204 R HN 0.488 nan 8.270 nan 0.000 0.431 205 L N -0.068 121.157 121.223 0.004 0.000 2.043 205 L HA -0.145 4.213 4.340 0.030 0.000 0.212 205 L C 2.593 179.470 176.870 0.010 0.000 1.075 205 L CA 1.794 56.637 54.840 0.006 0.000 0.752 205 L CB -1.162 40.899 42.059 0.003 0.000 0.891 205 L HN 0.369 nan 8.230 nan 0.000 0.432 206 G N -0.382 108.425 108.800 0.013 0.000 2.459 206 G HA2 -0.240 3.738 3.960 0.030 0.000 0.217 206 G HA3 -0.240 3.738 3.960 0.030 0.000 0.217 206 G C 1.756 176.673 174.900 0.028 0.000 1.183 206 G CA 0.988 46.100 45.100 0.020 0.000 0.776 206 G HN 0.473 nan 8.290 nan 0.000 0.552 207 A N 0.369 123.206 122.820 0.028 0.000 1.842 207 A HA -0.220 4.118 4.320 0.030 0.000 0.217 207 A C 2.326 179.927 177.584 0.028 0.000 1.206 207 A CA 2.681 54.739 52.037 0.035 0.000 0.630 207 A CB -0.966 18.049 19.000 0.025 0.000 0.839 207 A HN 0.397 nan 8.150 nan 0.000 0.447 208 Q N -0.381 119.430 119.800 0.018 0.000 2.082 208 Q HA -0.238 4.120 4.340 0.030 0.000 0.211 208 Q C 2.078 178.088 176.000 0.017 0.000 1.002 208 Q CA 2.970 58.782 55.803 0.015 0.000 0.868 208 Q CB -0.823 27.921 28.738 0.011 0.000 0.931 208 Q HN 0.645 nan 8.270 nan 0.000 0.414 209 A N -0.203 122.627 122.820 0.016 0.000 1.917 209 A HA -0.201 4.137 4.320 0.030 0.000 0.219 209 A C 2.182 179.777 177.584 0.019 0.000 1.182 209 A CA 1.772 53.818 52.037 0.016 0.000 0.633 209 A CB -0.855 18.154 19.000 0.014 0.000 0.819 209 A HN 0.463 nan 8.150 nan 0.000 0.448 210 L N -1.131 120.107 121.223 0.025 0.000 1.988 210 L HA -0.139 4.219 4.340 0.030 0.000 0.207 210 L C 2.536 179.415 176.870 0.016 0.000 1.071 210 L CA 0.937 55.793 54.840 0.027 0.000 0.744 210 L CB -0.637 41.447 42.059 0.042 0.000 0.893 210 L HN 0.411 nan 8.230 nan 0.000 0.433 211 L N 0.707 121.941 121.223 0.018 0.000 2.034 211 L HA -0.221 4.137 4.340 0.030 0.000 0.217 211 L C 2.288 179.162 176.870 0.005 0.000 1.077 211 L CA 2.536 57.382 54.840 0.010 0.000 0.769 211 L CB -1.725 40.344 42.059 0.016 0.000 0.890 211 L HN 0.292 nan 8.230 nan 0.000 0.435 212 G N -1.136 107.671 108.800 0.012 0.000 2.552 212 G HA2 -0.256 3.722 3.960 0.030 0.000 0.216 212 G HA3 -0.256 3.722 3.960 0.030 0.000 0.216 212 G C 1.677 176.581 174.900 0.007 0.000 1.240 212 G CA 1.933 47.042 45.100 0.014 0.000 0.796 212 G HN 0.721 nan 8.290 nan 0.000 0.568 213 A N 1.317 124.141 122.820 0.007 0.000 1.894 213 A HA -0.059 4.278 4.320 0.030 0.000 0.220 213 A C 2.867 180.439 177.584 -0.019 0.000 1.237 213 A CA 3.460 55.498 52.037 0.003 0.000 0.660 213 A CB -1.293 17.715 19.000 0.012 0.000 0.835 213 A HN 1.219 nan 8.150 nan 0.000 0.461 214 A N -0.566 122.234 122.820 -0.032 0.000 1.852 214 A HA -0.300 4.038 4.320 0.030 0.000 0.217 214 A C 2.134 179.645 177.584 -0.121 0.000 1.215 214 A CA 2.722 54.715 52.037 -0.073 0.000 0.641 214 A CB -0.861 18.095 19.000 -0.074 0.000 0.838 214 A HN 0.617 nan 8.150 nan 0.000 0.450 215 K N -1.211 119.119 120.400 -0.116 0.000 2.052 215 K HA -0.271 4.067 4.320 0.030 0.000 0.215 215 K C 2.204 178.706 176.600 -0.162 0.000 1.053 215 K CA 2.321 58.500 56.287 -0.180 0.000 0.934 215 K CB -0.301 32.191 32.500 -0.013 0.000 0.717 215 K HN 0.537 nan 8.250 nan 0.000 0.450 216 M N 0.394 119.974 119.600 -0.032 0.000 2.080 216 M HA -0.205 4.293 4.480 0.030 0.000 0.260 216 M C 2.111 178.397 176.300 -0.024 0.000 1.068 216 M CA 1.469 56.776 55.300 0.013 0.000 1.109 216 M CB -0.168 32.445 32.600 0.022 0.000 1.342 216 M HN 0.316 nan 8.290 nan 0.000 0.405 217 L N 0.534 121.724 121.223 -0.054 0.000 2.017 217 L HA -0.177 4.181 4.340 0.030 0.000 0.208 217 L C 1.951 178.762 176.870 -0.097 0.000 1.073 217 L CA 1.782 56.589 54.840 -0.054 0.000 0.745 217 L CB -0.711 41.316 42.059 -0.054 0.000 0.894 217 L HN 0.342 nan 8.230 nan 0.000 0.432 218 L N -1.022 120.084 121.223 -0.196 0.000 1.944 218 L HA -0.286 4.072 4.340 0.030 0.000 0.218 218 L C 2.768 179.536 176.870 -0.170 0.000 1.075 218 L CA 1.666 56.350 54.840 -0.261 0.000 0.767 218 L CB -1.165 40.626 42.059 -0.447 0.000 0.890 218 L HN 0.392 nan 8.230 nan 0.000 0.434 219 H N -0.707 118.356 119.070 -0.012 0.000 2.352 219 H HA -0.108 4.453 4.556 0.009 0.000 0.299 219 H C 2.504 177.835 175.328 0.005 0.000 1.097 219 H CA 1.467 57.516 56.048 0.002 0.000 1.311 219 H CB -0.607 29.158 29.762 0.006 0.000 1.377 219 H HN 0.298 nan 8.280 nan 0.000 0.504 220 S N -0.371 115.394 115.700 0.108 0.000 2.426 220 S HA -0.192 4.296 4.470 0.030 0.000 0.220 220 S C 1.410 176.038 174.600 0.048 0.000 1.040 220 S CA 1.955 60.196 58.200 0.068 0.000 1.094 220 S CB 0.301 63.529 63.200 0.046 0.000 1.072 220 S HN 0.682 nan 8.310 nan 0.000 0.415 221 E N -2.707 117.509 120.200 0.027 0.000 3.569 221 E HA -0.287 4.081 4.350 0.030 0.000 0.178 221 E C 0.534 177.154 176.600 0.033 0.000 0.971 221 E CA 0.820 57.231 56.400 0.019 0.000 2.504 221 E CB -1.480 28.236 29.700 0.027 0.000 1.604 221 E HN 0.167 nan 8.360 nan 0.000 0.543 222 Q N -0.151 119.679 119.800 0.050 0.000 1.802 222 Q HA -0.294 4.064 4.340 0.030 0.000 0.179 222 Q C 0.200 176.295 176.000 0.158 0.000 2.927 222 Q CA 2.823 58.673 55.803 0.079 0.000 0.225 222 Q CB -1.172 27.606 28.738 0.067 0.000 0.294 222 Q HN 0.879 nan 8.270 nan 0.000 0.378 223 H N -2.166 116.906 119.070 0.003 0.000 4.620 223 H HA -0.012 4.561 4.556 0.030 0.000 0.635 223 H C -2.336 172.994 175.328 0.003 0.000 1.853 223 H CA 0.094 56.144 56.048 0.002 0.000 1.709 223 H CB -0.390 29.375 29.762 0.005 0.000 3.716 223 H HN 0.008 nan 8.280 nan 0.000 0.560 224 P HA -0.110 nan 4.420 nan 0.000 0.217 224 P C 1.378 178.794 177.300 0.193 0.000 1.148 224 P CA 2.341 65.570 63.100 0.215 0.000 0.834 224 P CB 0.007 31.798 31.700 0.152 0.000 0.783 225 G N -0.334 108.601 108.800 0.225 0.000 2.453 225 G HA2 -0.296 3.681 3.960 0.030 0.000 0.215 225 G HA3 -0.296 3.681 3.960 0.030 0.000 0.215 225 G C 1.681 176.536 174.900 -0.076 0.000 1.201 225 G CA 0.963 46.003 45.100 -0.100 0.000 0.784 225 G HN 0.225 nan 8.290 nan 0.000 0.545 226 Q N 0.532 120.279 119.800 -0.088 0.000 1.998 226 Q HA -0.131 4.227 4.340 0.030 0.000 0.209 226 Q C 2.545 178.549 176.000 0.008 0.000 1.002 226 Q CA 1.747 57.534 55.803 -0.027 0.000 0.858 226 Q CB -0.784 27.967 28.738 0.021 0.000 0.932 226 Q HN 0.480 nan 8.270 nan 0.000 0.416 227 L N 0.462 121.707 121.223 0.036 0.000 2.270 227 L HA -0.248 4.110 4.340 0.030 0.000 0.217 227 L C 2.565 179.449 176.870 0.024 0.000 1.107 227 L CA 1.723 56.583 54.840 0.032 0.000 0.772 227 L CB -0.810 41.274 42.059 0.040 0.000 0.902 227 L HN 0.343 nan 8.230 nan 0.000 0.439 228 K N 0.654 121.067 120.400 0.022 0.000 2.031 228 K HA -0.179 4.159 4.320 0.030 0.000 0.205 228 K C 1.521 178.126 176.600 0.010 0.000 1.049 228 K CA 1.877 58.175 56.287 0.019 0.000 0.939 228 K CB 0.030 32.541 32.500 0.020 0.000 0.717 228 K HN 0.217 nan 8.250 nan 0.000 0.438 229 D N 1.071 121.471 120.400 0.000 0.000 2.104 229 D HA -0.147 4.511 4.640 0.030 0.000 0.194 229 D C 1.374 177.676 176.300 0.003 0.000 0.994 229 D CA 1.177 55.176 54.000 -0.002 0.000 0.830 229 D CB -0.584 40.209 40.800 -0.012 0.000 0.959 229 D HN 0.242 nan 8.370 nan 0.000 0.452 230 N N -0.417 118.286 118.700 0.005 0.000 2.651 230 N HA -0.073 4.685 4.740 0.030 0.000 0.193 230 N C 0.559 176.074 175.510 0.008 0.000 1.149 230 N CA 0.295 53.350 53.050 0.008 0.000 0.933 230 N CB 0.270 38.764 38.487 0.012 0.000 0.974 230 N HN 0.124 nan 8.380 nan 0.000 0.448 231 V N -1.802 118.117 119.914 0.008 0.000 3.382 231 V HA 0.181 4.319 4.120 0.030 0.000 0.296 231 V C 0.088 176.185 176.094 0.005 0.000 1.529 231 V CA -0.037 62.267 62.300 0.007 0.000 1.048 231 V CB 0.587 32.415 31.823 0.009 0.000 0.878 231 V HN -0.050 nan 8.190 nan 0.000 0.442 232 S N 2.492 118.196 115.700 0.007 0.000 2.434 232 S HA 0.354 4.842 4.470 0.030 0.000 0.318 232 S C 0.447 175.050 174.600 0.005 0.000 1.062 232 S CA -0.247 57.959 58.200 0.010 0.000 1.116 232 S CB 0.808 64.019 63.200 0.018 0.000 0.977 232 S HN 0.576 nan 8.310 nan 0.000 0.480 233 S N 3.723 119.421 115.700 -0.003 0.000 2.465 233 S HA 0.309 4.797 4.470 0.030 0.000 0.279 233 S C -1.930 172.664 174.600 -0.009 0.000 1.201 233 S CA -1.223 56.971 58.200 -0.010 0.000 1.053 233 S CB 0.838 64.026 63.200 -0.020 0.000 0.953 233 S HN 0.257 nan 8.310 nan 0.000 0.488 234 P HA -0.244 nan 4.420 nan 0.000 0.226 234 P C 1.720 179.017 177.300 -0.005 0.000 1.154 234 P CA 2.098 65.199 63.100 0.003 0.000 0.901 234 P CB -0.416 31.284 31.700 -0.001 0.000 0.788 235 G N -1.453 107.328 108.800 -0.031 0.000 2.777 235 G HA2 0.075 4.053 3.960 0.030 0.000 0.217 235 G HA3 0.075 4.053 3.960 0.030 0.000 0.217 235 G C 0.887 175.703 174.900 -0.139 0.000 1.295 235 G CA 1.520 46.577 45.100 -0.072 0.000 0.800 235 G HN 0.680 nan 8.290 nan 0.000 0.637 236 G N -3.265 105.437 108.800 -0.163 0.000 2.480 236 G HA2 0.466 4.444 3.960 0.030 0.000 0.109 236 G HA3 0.466 4.444 3.960 0.030 0.000 0.109 236 G C 0.859 175.644 174.900 -0.192 0.000 1.172 236 G CA 1.694 46.638 45.100 -0.261 0.000 1.091 236 G HN 1.786 nan 8.290 nan 0.000 0.464 237 A N -2.486 120.174 122.820 -0.267 0.000 2.070 237 A HA -0.300 4.038 4.320 0.030 0.000 0.231 237 A C 2.137 179.720 177.584 -0.003 0.000 0.501 237 A CA 3.278 55.256 52.037 -0.099 0.000 1.119 237 A CB -2.231 16.716 19.000 -0.087 0.000 1.430 237 A HN 1.986 nan 8.150 nan 0.000 0.706 238 T N -1.314 113.240 114.554 0.000 0.000 3.065 238 T HA 0.217 4.585 4.350 0.030 0.000 0.234 238 T C 1.750 176.489 174.700 0.065 0.000 1.017 238 T CA 1.105 63.218 62.100 0.022 0.000 1.292 238 T CB -0.331 68.541 68.868 0.007 0.000 1.005 238 T HN 0.866 nan 8.240 nan 0.000 0.423 239 I N 1.244 121.857 120.570 0.072 0.000 2.462 239 I HA -0.267 3.921 4.170 0.030 0.000 0.259 239 I C 2.066 178.291 176.117 0.180 0.000 1.156 239 I CA 1.627 62.992 61.300 0.107 0.000 1.417 239 I CB -0.355 37.709 38.000 0.107 0.000 1.088 239 I HN 0.440 nan 8.210 nan 0.000 0.442 240 H N -0.553 118.522 119.070 0.008 0.000 2.307 240 H HA -0.036 4.537 4.556 0.030 0.000 0.303 240 H C 2.227 177.581 175.328 0.043 0.000 1.073 240 H CA 0.993 57.049 56.048 0.014 0.000 1.338 240 H CB -0.010 29.745 29.762 -0.010 0.000 1.389 240 H HN 0.465 nan 8.280 nan 0.000 0.503 241 A N 1.428 124.329 122.820 0.134 0.000 1.902 241 A HA -0.137 4.201 4.320 0.030 0.000 0.217 241 A C 2.540 180.128 177.584 0.007 0.000 1.181 241 A CA 0.953 53.017 52.037 0.044 0.000 0.623 241 A CB -0.846 18.157 19.000 0.004 0.000 0.818 241 A HN 0.260 nan 8.150 nan 0.000 0.443 242 L N -1.430 119.806 121.223 0.022 0.000 1.990 242 L HA -0.304 4.054 4.340 0.030 0.000 0.213 242 L C 2.649 179.524 176.870 0.009 0.000 1.072 242 L CA 2.296 57.135 54.840 -0.003 0.000 0.755 242 L CB -1.051 41.025 42.059 0.028 0.000 0.889 242 L HN 0.669 nan 8.230 nan 0.000 0.432 243 H N -0.604 118.446 119.070 -0.034 0.000 2.394 243 H HA -0.201 4.373 4.556 0.030 0.000 0.297 243 H C 2.163 177.462 175.328 -0.049 0.000 1.113 243 H CA 2.030 58.050 56.048 -0.047 0.000 1.277 243 H CB -0.079 29.630 29.762 -0.088 0.000 1.370 243 H HN 0.036 nan 8.280 nan 0.000 0.506 244 V N -0.002 119.915 119.914 0.004 0.000 2.427 244 V HA -0.208 3.930 4.120 0.030 0.000 0.248 244 V C 2.370 178.408 176.094 -0.093 0.000 1.051 244 V CA 1.812 64.088 62.300 -0.040 0.000 1.048 244 V CB -0.356 31.462 31.823 -0.009 0.000 0.666 244 V HN 0.435 nan 8.190 nan 0.000 0.456 245 L N -0.858 120.295 121.223 -0.117 0.000 2.007 245 L HA -0.070 4.288 4.340 0.030 0.000 0.205 245 L C 2.514 179.372 176.870 -0.020 0.000 1.073 245 L CA 1.337 56.102 54.840 -0.125 0.000 0.744 245 L CB -0.864 40.993 42.059 -0.337 0.000 0.898 245 L HN 0.231 nan 8.230 nan 0.000 0.435 246 E N -0.050 120.120 120.200 -0.050 0.000 2.394 246 E HA -0.198 4.170 4.350 0.030 0.000 0.202 246 E C 2.134 178.669 176.600 -0.108 0.000 1.029 246 E CA 0.946 57.317 56.400 -0.049 0.000 0.855 246 E CB -0.087 29.563 29.700 -0.084 0.000 0.770 246 E HN 0.337 nan 8.360 nan 0.000 0.527 247 S N -0.819 114.792 115.700 -0.150 0.000 2.456 247 S HA 0.044 4.532 4.470 0.030 0.000 0.224 247 S C 1.608 176.174 174.600 -0.056 0.000 1.035 247 S CA 0.630 58.742 58.200 -0.146 0.000 0.940 247 S CB 0.420 63.506 63.200 -0.190 0.000 0.799 247 S HN 0.352 nan 8.310 nan 0.000 0.508 248 G N 0.224 109.016 108.800 -0.015 0.000 3.440 248 G HA2 0.419 4.397 3.960 0.030 0.000 0.263 248 G HA3 0.419 4.397 3.960 0.030 0.000 0.263 248 G C 0.806 175.732 174.900 0.042 0.000 1.236 248 G CA 0.057 45.168 45.100 0.018 0.000 0.927 248 G HN 0.645 nan 8.290 nan 0.000 0.530 249 G N 0.116 108.933 108.800 0.029 0.000 2.390 249 G HA2 -0.381 3.597 3.960 0.030 0.000 0.299 249 G HA3 -0.381 3.597 3.960 0.030 0.000 0.299 249 G C 0.783 175.715 174.900 0.053 0.000 1.002 249 G CA 0.452 45.567 45.100 0.026 0.000 0.979 249 G HN 0.492 nan 8.290 nan 0.000 0.513 250 F N 0.451 120.375 119.950 -0.045 0.000 2.115 250 F HA -0.230 4.313 4.527 0.028 0.000 0.300 250 F C 2.602 178.380 175.800 -0.036 0.000 1.092 250 F CA 2.583 60.560 58.000 -0.038 0.000 1.245 250 F CB -0.130 38.852 39.000 -0.031 0.000 0.995 250 F HN 0.403 nan 8.300 nan 0.000 0.481 251 R N -0.310 120.133 120.500 -0.096 0.000 2.064 251 R HA -0.125 4.233 4.340 0.030 0.000 0.228 251 R C 2.380 178.566 176.300 -0.190 0.000 1.144 251 R CA 1.543 57.533 56.100 -0.182 0.000 0.932 251 R CB -1.156 29.119 30.300 -0.043 0.000 0.833 251 R HN 0.192 nan 8.270 nan 0.000 0.429 252 S N 1.605 117.240 115.700 -0.108 0.000 2.406 252 S HA -0.210 4.278 4.470 0.030 0.000 0.242 252 S C 1.964 176.478 174.600 -0.143 0.000 1.079 252 S CA 1.646 59.786 58.200 -0.098 0.000 1.133 252 S CB -0.494 62.667 63.200 -0.064 0.000 1.005 252 S HN 0.263 nan 8.310 nan 0.000 0.443 253 L N 0.471 121.589 121.223 -0.176 0.000 2.261 253 L HA -0.122 4.236 4.340 0.030 0.000 0.216 253 L C 2.165 178.864 176.870 -0.284 0.000 1.114 253 L CA 0.963 55.678 54.840 -0.207 0.000 0.777 253 L CB -0.661 41.284 42.059 -0.191 0.000 0.910 253 L HN 0.325 nan 8.230 nan 0.000 0.440 254 L N -0.806 120.217 121.223 -0.334 0.000 2.102 254 L HA -0.130 4.228 4.340 0.030 0.000 0.202 254 L C 2.558 179.292 176.870 -0.227 0.000 1.076 254 L CA 0.471 55.114 54.840 -0.328 0.000 0.761 254 L CB -0.286 41.573 42.059 -0.334 0.000 0.921 254 L HN 0.129 nan 8.230 nan 0.000 0.444 255 I N 0.460 120.932 120.570 -0.164 0.000 2.151 255 I HA -0.323 3.865 4.170 0.030 0.000 0.243 255 I C 2.081 178.130 176.117 -0.115 0.000 1.080 255 I CA 1.622 62.858 61.300 -0.108 0.000 1.339 255 I CB -1.568 36.382 38.000 -0.082 0.000 1.039 255 I HN 0.331 nan 8.210 nan 0.000 0.409 256 N N 0.968 119.589 118.700 -0.132 0.000 2.258 256 N HA -0.135 4.623 4.740 0.030 0.000 0.187 256 N C 1.777 177.196 175.510 -0.151 0.000 1.012 256 N CA 1.597 54.573 53.050 -0.122 0.000 0.870 256 N CB -0.205 38.210 38.487 -0.120 0.000 0.977 256 N HN 0.481 nan 8.380 nan 0.000 0.434 257 A N -0.350 122.328 122.820 -0.237 0.000 1.911 257 A HA 0.066 4.404 4.320 0.030 0.000 0.212 257 A C 2.288 179.761 177.584 -0.185 0.000 1.189 257 A CA 0.806 52.641 52.037 -0.337 0.000 0.639 257 A CB -0.779 17.757 19.000 -0.773 0.000 0.839 257 A HN 0.134 nan 8.150 nan 0.000 0.449 258 V N 0.462 120.316 119.914 -0.099 0.000 2.237 258 V HA -0.272 3.866 4.120 0.030 0.000 0.245 258 V C 2.260 178.363 176.094 0.015 0.000 1.046 258 V CA 2.959 65.287 62.300 0.046 0.000 1.007 258 V CB -0.536 31.315 31.823 0.046 0.000 0.638 258 V HN 0.754 nan 8.190 nan 0.000 0.445 259 E N -0.091 120.097 120.200 -0.020 0.000 2.070 259 E HA -0.267 4.101 4.350 0.030 0.000 0.197 259 E C 2.122 178.713 176.600 -0.015 0.000 1.004 259 E CA 1.879 58.268 56.400 -0.018 0.000 0.805 259 E CB -0.449 29.232 29.700 -0.031 0.000 0.744 259 E HN 0.722 nan 8.360 nan 0.000 0.451 260 A N 0.459 123.261 122.820 -0.030 0.000 1.933 260 A HA -0.172 4.166 4.320 0.030 0.000 0.218 260 A C 2.318 179.903 177.584 0.002 0.000 1.175 260 A CA 1.880 53.903 52.037 -0.023 0.000 0.628 260 A CB -0.734 18.240 19.000 -0.044 0.000 0.814 260 A HN 0.368 nan 8.150 nan 0.000 0.444 261 S N -1.294 114.420 115.700 0.023 0.000 2.368 261 S HA -0.187 4.301 4.470 0.030 0.000 0.224 261 S C 2.102 176.724 174.600 0.037 0.000 1.029 261 S CA 1.527 59.761 58.200 0.056 0.000 0.988 261 S CB -0.944 62.333 63.200 0.128 0.000 0.838 261 S HN 0.754 nan 8.310 nan 0.000 0.462 262 C N 1.612 120.930 119.300 0.029 0.000 2.442 262 C HA 0.027 4.505 4.460 0.030 0.000 0.279 262 C C 2.505 177.502 174.990 0.012 0.000 1.237 262 C CA 0.768 59.797 59.018 0.018 0.000 1.722 262 C CB -1.638 26.109 27.740 0.012 0.000 2.056 262 C HN 0.620 nan 8.230 nan 0.000 0.469 263 I N 1.449 122.023 120.570 0.007 0.000 2.236 263 I HA -0.164 4.024 4.170 0.030 0.000 0.249 263 I C 2.597 178.718 176.117 0.008 0.000 1.102 263 I CA 1.807 63.109 61.300 0.004 0.000 1.365 263 I CB -1.409 36.591 38.000 -0.001 0.000 1.051 263 I HN 0.454 nan 8.210 nan 0.000 0.420 264 R N 0.448 120.955 120.500 0.011 0.000 2.236 264 R HA -0.052 4.306 4.340 0.030 0.000 0.208 264 R C 2.081 178.392 176.300 0.017 0.000 1.036 264 R CA 1.348 57.456 56.100 0.014 0.000 1.001 264 R CB -0.751 29.559 30.300 0.017 0.000 0.896 264 R HN 0.172 nan 8.270 nan 0.000 0.464 265 T N -0.132 114.432 114.554 0.017 0.000 2.978 265 T HA 0.091 4.459 4.350 0.030 0.000 0.262 265 T C 1.497 176.205 174.700 0.015 0.000 1.063 265 T CA 0.792 62.903 62.100 0.017 0.000 1.140 265 T CB 0.042 68.920 68.868 0.016 0.000 0.886 265 T HN 0.270 nan 8.240 nan 0.000 0.470 266 R N 1.001 121.508 120.500 0.012 0.000 2.061 266 R HA 0.001 4.359 4.340 0.030 0.000 0.230 266 R C 2.419 178.726 176.300 0.012 0.000 1.140 266 R CA 1.379 57.485 56.100 0.010 0.000 0.940 266 R CB -0.228 30.077 30.300 0.007 0.000 0.839 266 R HN 0.459 nan 8.270 nan 0.000 0.429 267 E N 0.774 120.982 120.200 0.012 0.000 2.284 267 E HA -0.233 4.134 4.350 0.030 0.000 0.200 267 E C 1.947 178.557 176.600 0.017 0.000 1.008 267 E CA 1.014 57.422 56.400 0.013 0.000 0.829 267 E CB -0.153 29.555 29.700 0.012 0.000 0.744 267 E HN 0.383 nan 8.360 nan 0.000 0.491 268 L N 0.594 121.829 121.223 0.020 0.000 2.131 268 L HA -0.178 4.180 4.340 0.030 0.000 0.206 268 L C 2.848 179.733 176.870 0.026 0.000 1.087 268 L CA 1.113 55.968 54.840 0.025 0.000 0.767 268 L CB -0.477 41.598 42.059 0.027 0.000 0.917 268 L HN 0.193 nan 8.230 nan 0.000 0.441 269 Q N -0.570 119.243 119.800 0.020 0.000 2.119 269 Q HA -0.113 4.245 4.340 0.030 0.000 0.201 269 Q C 1.506 177.517 176.000 0.019 0.000 0.972 269 Q CA 1.519 57.334 55.803 0.019 0.000 0.847 269 Q CB -0.448 28.298 28.738 0.013 0.000 0.903 269 Q HN 0.202 nan 8.270 nan 0.000 0.433 270 S N 0.117 115.828 115.700 0.017 0.000 3.054 270 S HA 0.118 4.606 4.470 0.030 0.000 0.243 270 S C 0.757 175.369 174.600 0.019 0.000 1.013 270 S CA 0.567 58.776 58.200 0.016 0.000 1.119 270 S CB -0.208 63.000 63.200 0.013 0.000 0.838 270 S HN 0.409 nan 8.310 nan 0.000 0.505 271 M N -1.331 118.283 119.600 0.025 0.000 1.923 271 M HA 0.222 4.720 4.480 0.030 0.000 0.249 271 M C 1.840 178.163 176.300 0.038 0.000 1.178 271 M CA 0.341 55.659 55.300 0.030 0.000 1.033 271 M CB -0.017 32.603 32.600 0.033 0.000 1.801 271 M HN 0.286 nan 8.290 nan 0.000 0.629 272 A N 0.074 122.917 122.820 0.038 0.000 2.123 272 A HA 0.012 4.350 4.320 0.030 0.000 0.214 272 A C 0.454 178.056 177.584 0.030 0.000 1.152 272 A CA 1.272 53.335 52.037 0.043 0.000 0.728 272 A CB -0.292 18.733 19.000 0.041 0.000 0.814 272 A HN 0.370 nan 8.150 nan 0.000 0.464 273 D N -1.470 118.944 120.400 0.023 0.000 2.643 273 D HA 0.203 4.861 4.640 0.030 0.000 0.244 273 D C 0.817 177.127 176.300 0.017 0.000 1.257 273 D CA 0.125 54.136 54.000 0.017 0.000 0.831 273 D CB 0.639 41.447 40.800 0.013 0.000 1.043 273 D HN 0.611 nan 8.370 nan 0.000 0.488 274 Q N -0.428 119.384 119.800 0.021 0.000 2.451 274 Q HA 0.133 4.491 4.340 0.030 0.000 0.216 274 Q C -0.362 175.650 176.000 0.021 0.000 0.746 274 Q CA 0.122 55.937 55.803 0.019 0.000 0.940 274 Q CB 0.989 29.738 28.738 0.019 0.000 1.311 274 Q HN 0.105 nan 8.270 nan 0.000 0.481 275 E N 0.000 120.216 120.200 0.027 0.000 2.725 275 E HA 0.000 4.368 4.350 0.030 0.000 0.291 275 E CA 0.000 56.418 56.400 0.030 0.000 0.976 275 E CB 0.000 29.720 29.700 0.033 0.000 0.812 275 E HN 0.000 nan 8.360 nan 0.000 0.440