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 1t5e_1_E DATA FIRST_RESID 29 DATA SEQUENCE TELPGRTNAF RIAEVRPQVN GIILKRLFKE GSDVKAGQQL YQIDPATYEA DATA SEQUENCE DYQSAQANLA STQEQAQRYK LLVADQAVSK QQYADANAAY LQSKAAVEQA DATA SEQUENCE RINLRYTKVL SPISGRIGRS AVTEGALVTN GQANAMATVQ QLDPIYVDVT DATA SEQUENCE QPSTALLRLR RELASGQLER AGDNAAKVSL KLEDGSQYPL EGRLEFSEVS DATA SEQUENCE VDEGTGSVTI RAVFPNPNNE LLPGMFVHAQ L 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 29 T HA 0.000 nan 4.350 nan 0.000 0.228 29 T C 0.000 174.730 174.700 0.050 0.000 1.109 29 T CA 0.000 62.125 62.100 0.041 0.000 1.349 29 T CB 0.000 68.902 68.868 0.057 0.000 0.612 30 E N 2.447 122.670 120.200 0.037 0.000 2.155 30 E HA 0.490 4.840 4.350 0.000 0.000 0.264 30 E C -0.742 175.923 176.600 0.109 0.000 0.886 30 E CA -0.686 55.744 56.400 0.049 0.000 0.752 30 E CB 1.482 31.144 29.700 -0.063 0.000 1.133 30 E HN 0.434 nan 8.360 nan 0.000 0.414 31 L N 5.808 127.127 121.223 0.159 0.000 2.265 31 L HA 0.428 4.768 4.340 0.000 0.000 0.289 31 L C -2.079 174.923 176.870 0.220 0.000 1.033 31 L CA -2.119 52.820 54.840 0.166 0.000 0.814 31 L CB 0.663 42.797 42.059 0.125 0.000 1.203 31 L HN 0.261 nan 8.230 nan 0.000 0.423 32 P HA 0.331 nan 4.420 nan 0.000 0.274 32 P C -0.245 177.045 177.300 -0.018 0.000 1.231 32 P CA 0.066 63.214 63.100 0.079 0.000 0.790 32 P CB 1.935 33.708 31.700 0.121 0.000 0.951 33 G N 1.403 110.134 108.800 -0.115 0.000 2.550 33 G HA2 0.501 4.461 3.960 0.000 0.000 0.293 33 G HA3 0.501 4.461 3.960 0.000 0.000 0.293 33 G C -1.534 173.255 174.900 -0.184 0.000 1.402 33 G CA -0.665 44.372 45.100 -0.105 0.000 0.784 33 G HN 0.352 nan 8.290 nan 0.000 0.482 34 R N 0.241 120.626 120.500 -0.192 0.000 2.670 34 R HA 0.636 4.976 4.340 0.000 0.000 0.289 34 R C -0.110 176.098 176.300 -0.154 0.000 0.965 34 R CA -0.600 55.337 56.100 -0.271 0.000 0.899 34 R CB 1.419 31.506 30.300 -0.355 0.000 1.173 34 R HN 0.859 nan 8.270 nan 0.000 0.456 35 T N 0.033 114.498 114.554 -0.149 0.000 2.897 35 T HA 0.469 4.819 4.350 0.000 0.000 0.294 35 T C 0.174 174.852 174.700 -0.038 0.000 1.004 35 T CA -0.695 61.360 62.100 -0.075 0.000 1.106 35 T CB 0.910 69.716 68.868 -0.104 0.000 0.949 35 T HN 0.302 nan 8.240 nan 0.000 0.520 36 N N 0.256 118.984 118.700 0.047 0.000 2.284 36 N HA 0.540 5.280 4.740 0.000 0.000 0.289 36 N C -0.483 175.103 175.510 0.127 0.000 1.179 36 N CA -0.662 52.429 53.050 0.069 0.000 0.774 36 N CB 2.232 40.763 38.487 0.074 0.000 1.548 36 N HN 0.969 nan 8.380 nan 0.000 0.473 37 A N 0.627 123.502 122.820 0.091 0.000 2.547 37 A HA 0.006 4.326 4.320 0.000 0.000 0.233 37 A C 0.806 178.488 177.584 0.162 0.000 1.067 37 A CA 0.195 52.290 52.037 0.098 0.000 0.763 37 A CB -0.204 18.834 19.000 0.063 0.000 1.007 37 A HN 0.717 nan 8.150 nan 0.000 0.506 38 F N 0.661 120.561 119.950 -0.084 0.000 2.367 38 F HA 0.184 4.711 4.527 -0.000 0.000 0.298 38 F C 1.138 176.931 175.800 -0.012 0.000 1.094 38 F CA 1.427 59.281 58.000 -0.244 0.000 1.409 38 F CB 0.066 38.858 39.000 -0.347 0.000 1.064 38 F HN 0.644 nan 8.300 nan 0.000 0.528 39 R N 0.254 120.783 120.500 0.048 0.000 2.644 39 R HA 0.463 4.803 4.340 0.000 0.000 0.257 39 R C -2.032 174.283 176.300 0.025 0.000 1.082 39 R CA -0.499 55.599 56.100 -0.003 0.000 0.927 39 R CB 1.222 31.531 30.300 0.015 0.000 1.258 39 R HN 0.039 nan 8.270 nan 0.000 0.459 40 I N 2.319 122.893 120.570 0.006 0.000 2.730 40 I HA 0.779 4.949 4.170 0.000 0.000 0.298 40 I C -0.586 175.530 176.117 -0.001 0.000 1.089 40 I CA -0.987 60.316 61.300 0.006 0.000 1.041 40 I CB 2.239 40.242 38.000 0.006 0.000 1.235 40 I HN 0.751 nan 8.210 nan 0.000 0.423 41 A N 4.120 126.938 122.820 -0.003 0.000 2.566 41 A HA 0.793 5.114 4.320 0.000 0.000 0.292 41 A C -1.312 176.270 177.584 -0.003 0.000 1.112 41 A CA -0.595 51.440 52.037 -0.004 0.000 0.707 41 A CB 1.989 20.985 19.000 -0.007 0.000 1.302 41 A HN 0.733 nan 8.150 nan 0.000 0.409 42 E N -0.060 120.141 120.200 0.002 0.000 2.212 42 E HA 0.554 4.905 4.350 0.000 0.000 0.268 42 E C -1.324 175.287 176.600 0.018 0.000 0.902 42 E CA -0.828 55.578 56.400 0.010 0.000 0.779 42 E CB 2.371 32.077 29.700 0.009 0.000 1.172 42 E HN 0.396 nan 8.360 nan 0.000 0.409 43 V N 3.176 123.111 119.914 0.035 0.000 2.370 43 V HA 0.501 4.621 4.120 0.000 0.000 0.279 43 V C -0.086 176.037 176.094 0.049 0.000 1.029 43 V CA -0.567 61.770 62.300 0.062 0.000 0.870 43 V CB 0.867 32.763 31.823 0.121 0.000 0.984 43 V HN 0.593 nan 8.190 nan 0.000 0.451 44 R N 4.814 125.334 120.500 0.034 0.000 2.698 44 R HA 0.558 4.898 4.340 0.000 0.000 0.275 44 R C -2.875 173.420 176.300 -0.008 0.000 1.001 44 R CA -1.644 54.455 56.100 -0.001 0.000 0.896 44 R CB 2.915 33.211 30.300 -0.008 0.000 1.218 44 R HN 0.495 nan 8.270 nan 0.000 0.462 45 P HA 0.133 nan 4.420 nan 0.000 0.278 45 P C -0.965 176.285 177.300 -0.083 0.000 1.238 45 P CA -0.300 62.771 63.100 -0.049 0.000 0.794 45 P CB 1.126 32.784 31.700 -0.071 0.000 0.955 46 Q N 0.182 119.903 119.800 -0.133 0.000 2.084 46 Q HA 0.421 4.761 4.340 0.000 0.000 0.230 46 Q C -0.430 175.322 176.000 -0.414 0.000 0.806 46 Q CA -0.179 55.419 55.803 -0.342 0.000 1.083 46 Q CB 1.443 29.803 28.738 -0.630 0.000 1.208 46 Q HN 0.213 nan 8.270 nan 0.000 0.462 47 V N -0.010 119.785 119.914 -0.199 0.000 3.204 47 V HA 0.334 4.454 4.120 0.000 0.000 0.298 47 V C -1.663 174.424 176.094 -0.011 0.000 1.328 47 V CA -0.763 61.445 62.300 -0.153 0.000 1.035 47 V CB 2.714 34.390 31.823 -0.246 0.000 1.095 47 V HN 0.292 nan 8.190 nan 0.000 0.442 48 N N 1.887 120.657 118.700 0.116 0.000 2.498 48 N HA 0.785 5.525 4.740 0.000 0.000 0.287 48 N C -0.090 175.546 175.510 0.210 0.000 1.097 48 N CA 0.314 53.444 53.050 0.133 0.000 0.973 48 N CB 1.711 40.261 38.487 0.105 0.000 1.153 48 N HN 1.124 nan 8.380 nan 0.000 0.472 49 G N 0.688 109.552 108.800 0.108 0.000 2.327 49 G HA2 0.163 4.123 3.960 0.000 0.000 0.291 49 G HA3 0.163 4.123 3.960 0.000 0.000 0.291 49 G C -1.915 173.013 174.900 0.048 0.000 1.290 49 G CA -0.724 44.435 45.100 0.098 0.000 0.857 49 G HN 0.293 nan 8.290 nan 0.000 0.520 50 I N 1.338 121.934 120.570 0.044 0.000 2.359 50 I HA 0.356 4.526 4.170 0.000 0.000 0.294 50 I C 0.360 176.500 176.117 0.038 0.000 0.987 50 I CA -1.040 60.276 61.300 0.027 0.000 1.225 50 I CB 1.395 39.406 38.000 0.019 0.000 1.366 50 I HN 0.283 nan 8.210 nan 0.000 0.466 51 I N 6.900 127.483 120.570 0.023 0.000 2.578 51 I HA -0.082 4.088 4.170 0.000 0.000 0.286 51 I C 1.124 177.279 176.117 0.063 0.000 1.126 51 I CA 0.156 61.482 61.300 0.044 0.000 1.380 51 I CB 0.407 38.424 38.000 0.028 0.000 1.408 51 I HN 0.517 nan 8.210 nan 0.000 0.532 52 L N 7.671 128.942 121.223 0.079 0.000 2.102 52 L HA 0.103 4.443 4.340 0.000 0.000 0.202 52 L C 0.751 177.660 176.870 0.066 0.000 1.076 52 L CA 1.683 56.561 54.840 0.064 0.000 0.761 52 L CB -0.030 42.068 42.059 0.065 0.000 0.921 52 L HN 0.532 nan 8.230 nan 0.000 0.444 53 K N -0.865 119.591 120.400 0.093 0.000 2.527 53 K HA 0.353 4.673 4.320 0.000 0.000 0.260 53 K C -1.002 175.659 176.600 0.102 0.000 0.937 53 K CA -0.763 55.566 56.287 0.070 0.000 0.826 53 K CB 2.374 34.898 32.500 0.039 0.000 1.359 53 K HN -0.238 nan 8.250 nan 0.000 0.434 54 R N 4.169 124.672 120.500 0.005 0.000 2.287 54 R HA 0.234 4.574 4.340 0.000 0.000 0.316 54 R C -0.396 175.749 176.300 -0.258 0.000 1.050 54 R CA -0.342 55.658 56.100 -0.166 0.000 0.983 54 R CB 0.139 30.295 30.300 -0.240 0.000 1.140 54 R HN 0.659 nan 8.270 nan 0.000 0.528 55 L N 6.202 127.337 121.223 -0.146 0.000 2.930 55 L HA 0.207 4.547 4.340 0.000 0.000 0.250 55 L C -0.320 176.568 176.870 0.030 0.000 1.320 55 L CA -0.068 54.739 54.840 -0.054 0.000 1.163 55 L CB -1.233 40.831 42.059 0.008 0.000 1.542 55 L HN 0.369 nan 8.230 nan 0.000 0.428 56 F N -1.972 117.887 119.950 -0.152 0.000 2.641 56 F HA 0.510 5.037 4.527 0.000 0.000 0.308 56 F C -0.676 175.072 175.800 -0.087 0.000 1.105 56 F CA -1.723 56.204 58.000 -0.122 0.000 0.964 56 F CB 1.226 40.131 39.000 -0.158 0.000 1.294 56 F HN -0.204 nan 8.300 nan 0.000 0.442 57 K N 2.822 123.323 120.400 0.169 0.000 2.258 57 K HA 0.208 4.528 4.320 0.000 0.000 0.284 57 K C -0.366 176.356 176.600 0.203 0.000 1.051 57 K CA -0.270 56.060 56.287 0.073 0.000 0.923 57 K CB 0.646 33.179 32.500 0.056 0.000 1.046 57 K HN 0.821 nan 8.250 nan 0.000 0.474 58 E N 2.276 122.529 120.200 0.089 0.000 2.452 58 E HA -0.020 4.330 4.350 0.000 0.000 0.261 58 E C 0.736 177.416 176.600 0.133 0.000 0.987 58 E CA 0.860 57.369 56.400 0.181 0.000 0.926 58 E CB 0.380 30.130 29.700 0.083 0.000 0.934 58 E HN 0.986 nan 8.360 nan 0.000 0.452 59 G N 2.379 111.259 108.800 0.133 0.000 2.179 59 G HA2 -0.341 3.619 3.960 0.000 0.000 0.260 59 G HA3 -0.341 3.619 3.960 0.000 0.000 0.260 59 G C 0.487 175.423 174.900 0.059 0.000 0.977 59 G CA 0.573 45.718 45.100 0.075 0.000 0.641 59 G HN 0.677 nan 8.290 nan 0.000 0.533 60 S N -0.756 114.991 115.700 0.078 0.000 2.607 60 S HA 0.625 5.095 4.470 0.000 0.000 0.272 60 S C -0.330 174.278 174.600 0.014 0.000 1.166 60 S CA -0.150 58.079 58.200 0.049 0.000 1.021 60 S CB 1.704 64.946 63.200 0.071 0.000 1.113 60 S HN 0.160 nan 8.310 nan 0.000 0.531 61 D N 0.224 120.625 120.400 0.003 0.000 2.391 61 D HA 0.539 5.179 4.640 0.000 0.000 0.245 61 D C -1.239 175.044 176.300 -0.029 0.000 1.069 61 D CA -0.237 53.752 54.000 -0.017 0.000 0.831 61 D CB 2.031 42.824 40.800 -0.012 0.000 1.204 61 D HN 0.332 nan 8.370 nan 0.000 0.503 62 V N 2.400 122.280 119.914 -0.057 0.000 2.960 62 V HA 0.481 4.601 4.120 0.000 0.000 0.315 62 V C -1.020 175.040 176.094 -0.056 0.000 1.087 62 V CA -0.598 61.660 62.300 -0.071 0.000 0.982 62 V CB 2.333 34.065 31.823 -0.151 0.000 1.039 62 V HN 0.363 nan 8.190 nan 0.000 0.437 63 K N 3.312 123.684 120.400 -0.047 0.000 2.164 63 K HA 0.741 5.061 4.320 0.000 0.000 0.258 63 K C -0.304 176.274 176.600 -0.037 0.000 0.951 63 K CA -0.344 55.922 56.287 -0.035 0.000 0.844 63 K CB 1.808 34.293 32.500 -0.025 0.000 1.099 63 K HN 0.922 nan 8.250 nan 0.000 0.435 64 A N 1.411 124.214 122.820 -0.028 0.000 2.561 64 A HA 0.322 4.642 4.320 0.000 0.000 0.251 64 A C 1.170 178.740 177.584 -0.023 0.000 1.062 64 A CA 1.248 53.270 52.037 -0.025 0.000 0.761 64 A CB -0.995 17.997 19.000 -0.015 0.000 0.986 64 A HN 0.984 nan 8.150 nan 0.000 0.510 65 G N 1.049 109.834 108.800 -0.025 0.000 2.195 65 G HA2 -0.213 3.747 3.960 0.000 0.000 0.224 65 G HA3 -0.213 3.747 3.960 0.000 0.000 0.224 65 G C 0.331 175.217 174.900 -0.022 0.000 0.990 65 G CA 0.307 45.393 45.100 -0.023 0.000 0.639 65 G HN 1.100 nan 8.290 nan 0.000 0.514 66 Q N 0.811 120.595 119.800 -0.027 0.000 2.304 66 Q HA 0.413 4.753 4.340 0.000 0.000 0.260 66 Q C 0.574 176.563 176.000 -0.018 0.000 0.965 66 Q CA -0.283 55.505 55.803 -0.024 0.000 0.898 66 Q CB 0.444 29.161 28.738 -0.035 0.000 1.196 66 Q HN 0.501 nan 8.270 nan 0.000 0.402 67 Q N 4.056 123.855 119.800 -0.001 0.000 2.255 67 Q HA -0.018 4.322 4.340 0.000 0.000 0.280 67 Q C -0.126 175.886 176.000 0.021 0.000 1.068 67 Q CA 0.235 56.050 55.803 0.021 0.000 0.911 67 Q CB 0.521 29.275 28.738 0.028 0.000 1.157 67 Q HN 0.832 nan 8.270 nan 0.000 0.380 68 L N 3.834 125.074 121.223 0.029 0.000 2.470 68 L HA 0.217 4.557 4.340 0.000 0.000 0.219 68 L C -0.282 176.496 176.870 -0.153 0.000 1.071 68 L CA 0.138 54.959 54.840 -0.030 0.000 0.850 68 L CB 0.269 42.237 42.059 -0.153 0.000 1.040 68 L HN 0.674 nan 8.230 nan 0.000 0.475 69 Y N -1.125 119.271 120.300 0.160 0.000 2.597 69 Y HA 0.468 5.018 4.550 0.000 0.000 0.340 69 Y C -0.558 175.389 175.900 0.078 0.000 1.097 69 Y CA -1.069 57.105 58.100 0.123 0.000 1.037 69 Y CB 1.696 40.228 38.460 0.120 0.000 1.305 69 Y HN -0.223 nan 8.280 nan 0.000 0.463 70 Q N 2.089 122.041 119.800 0.252 0.000 2.309 70 Q HA 0.543 4.883 4.340 0.000 0.000 0.270 70 Q C -1.845 174.242 176.000 0.144 0.000 1.023 70 Q CA -0.200 55.696 55.803 0.154 0.000 0.758 70 Q CB 1.114 29.915 28.738 0.104 0.000 1.247 70 Q HN 0.649 nan 8.270 nan 0.000 0.455 71 I N 2.988 123.634 120.570 0.127 0.000 2.395 71 I HA 0.150 4.320 4.170 0.000 0.000 0.289 71 I C 0.191 176.386 176.117 0.130 0.000 1.023 71 I CA -0.700 60.670 61.300 0.117 0.000 1.350 71 I CB 1.022 39.093 38.000 0.118 0.000 1.409 71 I HN 0.687 nan 8.210 nan 0.000 0.507 72 D N 9.753 130.217 120.400 0.108 0.000 2.570 72 D HA -0.054 4.586 4.640 0.000 0.000 0.243 72 D C -1.639 174.747 176.300 0.143 0.000 1.171 72 D CA -0.860 53.196 54.000 0.094 0.000 0.879 72 D CB 0.932 41.765 40.800 0.056 0.000 1.143 72 D HN 0.305 nan 8.370 nan 0.000 0.511 73 P HA 0.167 nan 4.420 nan 0.000 0.274 73 P C 0.883 178.262 177.300 0.132 0.000 1.352 73 P CA -0.077 63.148 63.100 0.208 0.000 0.947 73 P CB 0.468 32.265 31.700 0.161 0.000 1.437 74 A N 1.272 124.131 122.820 0.065 0.000 1.896 74 A HA -0.231 4.089 4.320 0.000 0.000 0.220 74 A C 2.151 179.747 177.584 0.020 0.000 1.206 74 A CA 3.036 55.094 52.037 0.035 0.000 0.647 74 A CB -1.862 17.144 19.000 0.009 0.000 0.828 74 A HN 0.286 nan 8.150 nan 0.000 0.455 75 T N -1.870 112.656 114.554 -0.046 0.000 2.809 75 T HA -0.053 4.297 4.350 0.000 0.000 0.260 75 T C 1.789 176.470 174.700 -0.031 0.000 1.039 75 T CA 1.363 63.406 62.100 -0.094 0.000 1.141 75 T CB -0.559 68.170 68.868 -0.232 0.000 0.869 75 T HN 0.543 nan 8.240 nan 0.000 0.437 76 Y N 1.635 121.963 120.300 0.046 0.000 2.151 76 Y HA -0.207 4.343 4.550 0.000 0.000 0.284 76 Y C 2.850 178.803 175.900 0.088 0.000 1.166 76 Y CA 1.278 59.412 58.100 0.058 0.000 1.163 76 Y CB -0.220 38.265 38.460 0.041 0.000 0.974 76 Y HN 0.206 nan 8.280 nan 0.000 0.511 77 E N 0.641 120.986 120.200 0.242 0.000 2.110 77 E HA -0.193 4.157 4.350 0.000 0.000 0.193 77 E C 2.142 178.854 176.600 0.187 0.000 0.988 77 E CA 1.359 57.879 56.400 0.201 0.000 0.804 77 E CB -0.359 29.425 29.700 0.140 0.000 0.745 77 E HN 0.342 nan 8.360 nan 0.000 0.458 78 A N 0.784 123.677 122.820 0.122 0.000 1.873 78 A HA -0.162 4.158 4.320 0.000 0.000 0.215 78 A C 1.930 179.565 177.584 0.085 0.000 1.186 78 A CA 1.735 53.820 52.037 0.079 0.000 0.616 78 A CB -0.659 18.363 19.000 0.036 0.000 0.823 78 A HN 0.288 nan 8.150 nan 0.000 0.442 79 D N -1.454 119.010 120.400 0.108 0.000 2.117 79 D HA -0.166 4.474 4.640 0.000 0.000 0.197 79 D C 1.693 178.081 176.300 0.148 0.000 0.987 79 D CA 1.581 55.647 54.000 0.110 0.000 0.829 79 D CB -0.496 40.382 40.800 0.129 0.000 0.961 79 D HN 0.565 nan 8.370 nan 0.000 0.460 80 Y N 1.801 122.142 120.300 0.069 0.000 2.165 80 Y HA -0.209 4.341 4.550 0.000 0.000 0.286 80 Y C 2.234 178.156 175.900 0.037 0.000 1.155 80 Y CA 1.690 59.823 58.100 0.055 0.000 1.164 80 Y CB -0.232 38.264 38.460 0.060 0.000 0.978 80 Y HN -0.002 nan 8.280 nan 0.000 0.513 81 Q N -1.320 118.450 119.800 -0.050 0.000 2.187 81 Q HA -0.129 4.211 4.340 0.000 0.000 0.199 81 Q C 2.558 178.490 176.000 -0.112 0.000 0.957 81 Q CA 1.206 56.913 55.803 -0.161 0.000 0.857 81 Q CB -0.236 28.482 28.738 -0.035 0.000 0.929 81 Q HN 0.449 nan 8.270 nan 0.000 0.453 82 S N 0.776 116.452 115.700 -0.041 0.000 2.370 82 S HA -0.212 4.258 4.470 0.000 0.000 0.226 82 S C 1.980 176.551 174.600 -0.049 0.000 1.033 82 S CA 1.230 59.412 58.200 -0.029 0.000 1.011 82 S CB -0.150 63.050 63.200 -0.000 0.000 0.852 82 S HN 0.434 nan 8.310 nan 0.000 0.457 83 A N 1.006 123.791 122.820 -0.058 0.000 1.835 83 A HA -0.132 4.188 4.320 0.000 0.000 0.215 83 A C 2.143 179.661 177.584 -0.110 0.000 1.199 83 A CA 1.735 53.734 52.037 -0.063 0.000 0.615 83 A CB -1.180 17.803 19.000 -0.029 0.000 0.838 83 A HN 0.697 nan 8.150 nan 0.000 0.444 84 Q N -0.632 119.036 119.800 -0.221 0.000 2.217 84 Q HA -0.234 4.106 4.340 0.000 0.000 0.209 84 Q C 2.327 178.259 176.000 -0.113 0.000 0.988 84 Q CA 1.466 57.142 55.803 -0.212 0.000 0.878 84 Q CB -0.472 28.051 28.738 -0.359 0.000 0.909 84 Q HN 0.717 nan 8.270 nan 0.000 0.424 85 A N 1.467 124.229 122.820 -0.096 0.000 1.858 85 A HA -0.251 4.069 4.320 0.000 0.000 0.216 85 A C 1.944 179.509 177.584 -0.033 0.000 1.190 85 A CA 1.576 53.581 52.037 -0.054 0.000 0.617 85 A CB -0.805 18.169 19.000 -0.043 0.000 0.827 85 A HN 0.395 nan 8.150 nan 0.000 0.443 86 N N 0.185 118.865 118.700 -0.033 0.000 2.018 86 N HA -0.199 4.541 4.740 0.000 0.000 0.196 86 N C 1.797 177.305 175.510 -0.003 0.000 1.043 86 N CA 2.068 55.108 53.050 -0.018 0.000 0.856 86 N CB -0.484 37.990 38.487 -0.021 0.000 1.042 86 N HN 0.335 nan 8.380 nan 0.000 0.423 87 L N 1.527 122.745 121.223 -0.010 0.000 1.990 87 L HA -0.129 4.211 4.340 0.000 0.000 0.213 87 L C 2.428 179.336 176.870 0.064 0.000 1.072 87 L CA 2.404 57.258 54.840 0.024 0.000 0.755 87 L CB -1.414 40.643 42.059 -0.003 0.000 0.889 87 L HN 0.260 nan 8.230 nan 0.000 0.432 88 A N -1.394 121.442 122.820 0.027 0.000 1.917 88 A HA -0.288 4.032 4.320 0.000 0.000 0.219 88 A C 2.518 180.120 177.584 0.030 0.000 1.182 88 A CA 2.374 54.428 52.037 0.028 0.000 0.633 88 A CB -1.242 17.759 19.000 0.002 0.000 0.819 88 A HN 0.644 nan 8.150 nan 0.000 0.448 89 S N -0.661 115.051 115.700 0.020 0.000 2.336 89 S HA -0.171 4.299 4.470 0.000 0.000 0.214 89 S C 2.318 176.931 174.600 0.021 0.000 1.032 89 S CA 2.653 60.860 58.200 0.012 0.000 1.001 89 S CB -1.012 62.189 63.200 0.001 0.000 0.953 89 S HN 0.850 nan 8.310 nan 0.000 0.430 90 T N -0.033 114.545 114.554 0.040 0.000 2.778 90 T HA -0.225 4.125 4.350 0.000 0.000 0.269 90 T C 1.963 176.729 174.700 0.110 0.000 1.050 90 T CA 1.857 63.994 62.100 0.062 0.000 1.137 90 T CB -0.785 68.137 68.868 0.090 0.000 0.860 90 T HN 0.598 nan 8.240 nan 0.000 0.468 91 Q N 0.504 120.405 119.800 0.167 0.000 2.079 91 Q HA -0.172 4.168 4.340 0.000 0.000 0.200 91 Q C 2.563 178.520 176.000 -0.073 0.000 0.974 91 Q CA 1.457 57.297 55.803 0.063 0.000 0.840 91 Q CB -0.138 28.693 28.738 0.156 0.000 0.898 91 Q HN 0.602 nan 8.270 nan 0.000 0.430 92 E N 0.579 120.769 120.200 -0.016 0.000 2.031 92 E HA -0.274 4.076 4.350 0.000 0.000 0.193 92 E C 1.925 178.513 176.600 -0.020 0.000 0.994 92 E CA 1.758 58.146 56.400 -0.020 0.000 0.800 92 E CB -0.140 29.558 29.700 -0.002 0.000 0.752 92 E HN 0.344 nan 8.360 nan 0.000 0.447 93 Q N 0.708 120.490 119.800 -0.031 0.000 2.082 93 Q HA -0.218 4.122 4.340 0.000 0.000 0.211 93 Q C 1.957 177.925 176.000 -0.054 0.000 1.002 93 Q CA 2.877 58.630 55.803 -0.083 0.000 0.868 93 Q CB -0.708 27.934 28.738 -0.160 0.000 0.931 93 Q HN 0.313 nan 8.270 nan 0.000 0.414 94 A N 0.104 122.899 122.820 -0.041 0.000 1.834 94 A HA -0.289 4.031 4.320 0.000 0.000 0.216 94 A C 2.035 179.649 177.584 0.050 0.000 1.203 94 A CA 1.914 53.974 52.037 0.037 0.000 0.621 94 A CB -0.998 17.951 19.000 -0.085 0.000 0.841 94 A HN 0.624 nan 8.150 nan 0.000 0.446 95 Q N -1.107 118.652 119.800 -0.069 0.000 2.242 95 Q HA -0.270 4.070 4.340 0.000 0.000 0.211 95 Q C 2.316 178.304 176.000 -0.019 0.000 0.992 95 Q CA 1.996 57.760 55.803 -0.065 0.000 0.889 95 Q CB -0.215 28.471 28.738 -0.086 0.000 0.913 95 Q HN 0.663 nan 8.270 nan 0.000 0.422 96 R N -0.611 119.914 120.500 0.042 0.000 2.052 96 R HA -0.098 4.242 4.340 0.000 0.000 0.224 96 R C 1.735 178.106 176.300 0.120 0.000 1.149 96 R CA 0.909 57.056 56.100 0.080 0.000 0.962 96 R CB -0.091 30.289 30.300 0.133 0.000 0.856 96 R HN 0.202 nan 8.270 nan 0.000 0.433 97 Y N 1.306 121.591 120.300 -0.026 0.000 2.465 97 Y HA -0.163 4.387 4.550 0.000 0.000 0.289 97 Y C 2.115 177.901 175.900 -0.190 0.000 1.150 97 Y CA 1.263 59.355 58.100 -0.013 0.000 1.293 97 Y CB -0.169 38.365 38.460 0.123 0.000 0.977 97 Y HN 0.099 nan 8.280 nan 0.000 0.556 98 K N -0.672 119.622 120.400 -0.178 0.000 2.296 98 K HA -0.092 4.228 4.320 0.000 0.000 0.200 98 K C 1.274 177.633 176.600 -0.401 0.000 1.048 98 K CA 0.681 56.561 56.287 -0.677 0.000 0.966 98 K CB -0.003 32.241 32.500 -0.426 0.000 0.754 98 K HN 0.184 nan 8.250 nan 0.000 0.466 99 L N 0.156 121.254 121.223 -0.208 0.000 2.298 99 L HA 0.034 4.374 4.340 0.000 0.000 0.209 99 L C 1.688 178.472 176.870 -0.143 0.000 1.084 99 L CA 0.765 55.515 54.840 -0.150 0.000 0.816 99 L CB -0.281 41.722 42.059 -0.094 0.000 0.967 99 L HN 0.071 nan 8.230 nan 0.000 0.460 100 L N -1.440 119.687 121.223 -0.160 0.000 2.072 100 L HA -0.071 4.269 4.340 0.000 0.000 0.205 100 L C 2.510 179.287 176.870 -0.154 0.000 1.079 100 L CA 1.139 55.877 54.840 -0.171 0.000 0.752 100 L CB -0.816 41.085 42.059 -0.263 0.000 0.906 100 L HN 0.072 nan 8.230 nan 0.000 0.436 101 V N -0.277 119.540 119.914 -0.162 0.000 2.490 101 V HA -0.247 3.873 4.120 0.000 0.000 0.250 101 V C 2.552 178.589 176.094 -0.095 0.000 1.061 101 V CA 1.526 63.767 62.300 -0.099 0.000 1.064 101 V CB -0.335 31.460 31.823 -0.047 0.000 0.670 101 V HN 0.441 nan 8.190 nan 0.000 0.461 102 A N -0.647 122.093 122.820 -0.132 0.000 2.032 102 A HA -0.198 4.122 4.320 0.000 0.000 0.221 102 A C 1.610 179.153 177.584 -0.069 0.000 1.165 102 A CA 1.999 53.974 52.037 -0.102 0.000 0.645 102 A CB -0.332 18.599 19.000 -0.116 0.000 0.807 102 A HN 0.665 nan 8.150 nan 0.000 0.453 103 D N -1.598 118.759 120.400 -0.072 0.000 2.623 103 D HA 0.188 4.828 4.640 0.000 0.000 0.252 103 D C 0.292 176.561 176.300 -0.052 0.000 1.294 103 D CA 0.107 54.074 54.000 -0.055 0.000 0.824 103 D CB 0.168 40.934 40.800 -0.056 0.000 1.070 103 D HN 0.517 nan 8.370 nan 0.000 0.487 104 Q N 0.324 120.094 119.800 -0.050 0.000 2.437 104 Q HA -0.304 4.036 4.340 0.000 0.000 0.274 104 Q C 0.323 176.291 176.000 -0.053 0.000 1.165 104 Q CA 0.801 56.580 55.803 -0.041 0.000 0.925 104 Q CB -1.043 27.680 28.738 -0.026 0.000 1.327 104 Q HN 0.342 nan 8.270 nan 0.000 0.505 105 A N -0.975 121.798 122.820 -0.078 0.000 2.275 105 A HA 0.459 4.779 4.320 0.000 0.000 0.212 105 A C 0.164 177.670 177.584 -0.130 0.000 1.201 105 A CA 0.785 52.765 52.037 -0.095 0.000 0.843 105 A CB 0.867 19.802 19.000 -0.108 0.000 0.873 105 A HN 0.264 nan 8.150 nan 0.000 0.492 106 V N 0.363 120.205 119.914 -0.120 0.000 2.852 106 V HA 0.274 4.394 4.120 0.000 0.000 0.300 106 V C 0.147 176.222 176.094 -0.032 0.000 1.205 106 V CA -0.530 61.695 62.300 -0.126 0.000 0.940 106 V CB 2.106 33.754 31.823 -0.291 0.000 1.047 106 V HN 0.496 nan 8.190 nan 0.000 0.429 107 S N 5.032 120.736 115.700 0.006 0.000 2.569 107 S HA 0.161 4.631 4.470 0.000 0.000 0.274 107 S C 1.016 175.668 174.600 0.088 0.000 1.353 107 S CA -0.200 58.025 58.200 0.041 0.000 1.023 107 S CB 0.568 63.794 63.200 0.043 0.000 0.876 107 S HN 0.691 nan 8.310 nan 0.000 0.540 108 K N 0.742 121.193 120.400 0.085 0.000 2.147 108 K HA -0.130 4.190 4.320 0.000 0.000 0.205 108 K C 2.189 178.855 176.600 0.110 0.000 1.049 108 K CA 1.417 57.775 56.287 0.119 0.000 0.936 108 K CB -0.512 32.037 32.500 0.082 0.000 0.722 108 K HN 0.734 nan 8.250 nan 0.000 0.446 109 Q N 1.691 121.539 119.800 0.080 0.000 1.993 109 Q HA -0.135 4.205 4.340 0.000 0.000 0.202 109 Q C 2.054 178.108 176.000 0.089 0.000 0.984 109 Q CA 1.704 57.544 55.803 0.061 0.000 0.837 109 Q CB -0.169 28.599 28.738 0.049 0.000 0.902 109 Q HN 0.310 nan 8.270 nan 0.000 0.423 110 Q N -1.386 118.499 119.800 0.141 0.000 2.133 110 Q HA -0.239 4.101 4.340 0.000 0.000 0.208 110 Q C 1.866 178.064 176.000 0.330 0.000 0.991 110 Q CA 1.896 57.842 55.803 0.239 0.000 0.867 110 Q CB -0.383 28.529 28.738 0.290 0.000 0.911 110 Q HN 0.497 nan 8.270 nan 0.000 0.417 111 Y N 0.369 120.788 120.300 0.199 0.000 2.220 111 Y HA -0.064 4.486 4.550 0.000 0.000 0.291 111 Y C 2.089 178.052 175.900 0.105 0.000 1.129 111 Y CA 0.933 59.146 58.100 0.188 0.000 1.161 111 Y CB -0.675 37.861 38.460 0.127 0.000 0.997 111 Y HN 0.055 nan 8.280 nan 0.000 0.522 112 A N 0.601 123.271 122.820 -0.250 0.000 1.883 112 A HA -0.228 4.092 4.320 0.000 0.000 0.217 112 A C 2.012 179.460 177.584 -0.227 0.000 1.186 112 A CA 2.170 54.007 52.037 -0.335 0.000 0.624 112 A CB -0.964 17.961 19.000 -0.125 0.000 0.822 112 A HN 0.567 nan 8.150 nan 0.000 0.444 113 D N 0.048 120.391 120.400 -0.096 0.000 2.144 113 D HA -0.078 4.562 4.640 0.000 0.000 0.199 113 D C 2.237 178.494 176.300 -0.072 0.000 0.984 113 D CA 1.492 55.456 54.000 -0.059 0.000 0.834 113 D CB -0.454 40.339 40.800 -0.013 0.000 0.955 113 D HN 0.460 nan 8.370 nan 0.000 0.465 114 A N 1.360 124.137 122.820 -0.073 0.000 1.877 114 A HA -0.204 4.116 4.320 0.000 0.000 0.216 114 A C 2.045 179.610 177.584 -0.031 0.000 1.186 114 A CA 1.399 53.391 52.037 -0.076 0.000 0.620 114 A CB -0.659 18.309 19.000 -0.054 0.000 0.822 114 A HN 0.163 nan 8.150 nan 0.000 0.443 115 N N 0.227 118.851 118.700 -0.127 0.000 2.381 115 N HA -0.078 4.662 4.740 0.000 0.000 0.182 115 N C 1.811 177.336 175.510 0.026 0.000 1.025 115 N CA 1.168 54.195 53.050 -0.039 0.000 0.888 115 N CB -0.184 38.139 38.487 -0.274 0.000 0.965 115 N HN 0.404 nan 8.380 nan 0.000 0.438 116 A N 1.110 123.899 122.820 -0.052 0.000 1.845 116 A HA 0.010 4.330 4.320 0.000 0.000 0.215 116 A C 2.438 180.015 177.584 -0.012 0.000 1.195 116 A CA 1.890 53.906 52.037 -0.035 0.000 0.616 116 A CB -1.160 17.809 19.000 -0.050 0.000 0.832 116 A HN 0.360 nan 8.150 nan 0.000 0.443 117 A N -1.319 121.497 122.820 -0.006 0.000 1.892 117 A HA -0.196 4.124 4.320 0.000 0.000 0.218 117 A C 2.167 179.765 177.584 0.023 0.000 1.188 117 A CA 1.998 54.034 52.037 -0.001 0.000 0.631 117 A CB -1.012 17.983 19.000 -0.007 0.000 0.822 117 A HN 0.880 nan 8.150 nan 0.000 0.447 118 Y N 0.527 120.802 120.300 -0.042 0.000 2.114 118 Y HA -0.211 4.339 4.550 0.000 0.000 0.282 118 Y C 1.914 177.804 175.900 -0.015 0.000 1.165 118 Y CA 1.956 60.042 58.100 -0.023 0.000 1.148 118 Y CB -0.462 37.993 38.460 -0.008 0.000 0.972 118 Y HN 0.220 nan 8.280 nan 0.000 0.504 119 L N -0.046 121.036 121.223 -0.235 0.000 2.083 119 L HA -0.252 4.088 4.340 0.000 0.000 0.209 119 L C 2.556 179.288 176.870 -0.229 0.000 1.083 119 L CA 1.617 56.272 54.840 -0.310 0.000 0.752 119 L CB -0.580 41.416 42.059 -0.104 0.000 0.899 119 L HN 0.330 nan 8.230 nan 0.000 0.433 120 Q N -0.707 119.010 119.800 -0.138 0.000 2.079 120 Q HA -0.159 4.181 4.340 0.000 0.000 0.200 120 Q C 2.419 178.356 176.000 -0.105 0.000 0.974 120 Q CA 1.777 57.523 55.803 -0.094 0.000 0.840 120 Q CB -0.114 28.591 28.738 -0.056 0.000 0.898 120 Q HN 0.434 nan 8.270 nan 0.000 0.430 121 S N 1.250 116.876 115.700 -0.123 0.000 2.351 121 S HA -0.209 4.261 4.470 0.000 0.000 0.220 121 S C 1.815 176.336 174.600 -0.131 0.000 1.035 121 S CA 1.400 59.539 58.200 -0.102 0.000 1.031 121 S CB -0.286 62.868 63.200 -0.077 0.000 0.928 121 S HN 0.280 nan 8.310 nan 0.000 0.433 122 K N 1.236 121.484 120.400 -0.253 0.000 2.127 122 K HA -0.180 4.140 4.320 0.000 0.000 0.208 122 K C 2.093 178.620 176.600 -0.122 0.000 1.047 122 K CA 1.318 57.463 56.287 -0.236 0.000 0.927 122 K CB -0.314 31.923 32.500 -0.438 0.000 0.716 122 K HN 0.346 nan 8.250 nan 0.000 0.450 123 A N 0.640 123.392 122.820 -0.114 0.000 1.872 123 A HA -0.003 4.317 4.320 0.000 0.000 0.214 123 A C 2.312 179.884 177.584 -0.020 0.000 1.187 123 A CA 1.509 53.512 52.037 -0.057 0.000 0.614 123 A CB -0.820 18.146 19.000 -0.056 0.000 0.826 123 A HN 0.436 nan 8.150 nan 0.000 0.442 124 A N -0.310 122.497 122.820 -0.022 0.000 1.892 124 A HA -0.092 4.228 4.320 0.000 0.000 0.218 124 A C 2.244 179.854 177.584 0.043 0.000 1.188 124 A CA 2.063 54.105 52.037 0.008 0.000 0.631 124 A CB -1.143 17.855 19.000 -0.002 0.000 0.822 124 A HN 0.423 nan 8.150 nan 0.000 0.447 125 V N 0.061 119.993 119.914 0.031 0.000 2.287 125 V HA -0.274 3.846 4.120 0.000 0.000 0.248 125 V C 2.647 178.834 176.094 0.155 0.000 1.053 125 V CA 2.528 64.879 62.300 0.085 0.000 1.027 125 V CB -0.796 31.044 31.823 0.029 0.000 0.646 125 V HN 0.722 nan 8.190 nan 0.000 0.447 126 E N 0.179 120.429 120.200 0.082 0.000 2.118 126 E HA -0.269 4.081 4.350 0.000 0.000 0.195 126 E C 2.112 178.752 176.600 0.066 0.000 0.992 126 E CA 1.702 58.144 56.400 0.071 0.000 0.804 126 E CB -0.318 29.400 29.700 0.030 0.000 0.741 126 E HN 0.599 nan 8.360 nan 0.000 0.458 127 Q N -0.355 119.484 119.800 0.066 0.000 2.123 127 Q HA 0.106 4.446 4.340 0.000 0.000 0.199 127 Q C 1.913 177.964 176.000 0.084 0.000 0.966 127 Q CA 1.712 57.552 55.803 0.063 0.000 0.845 127 Q CB -0.518 28.251 28.738 0.051 0.000 0.907 127 Q HN 0.299 nan 8.270 nan 0.000 0.439 128 A N 0.618 123.521 122.820 0.138 0.000 1.877 128 A HA -0.202 4.118 4.320 0.000 0.000 0.216 128 A C 2.147 179.776 177.584 0.075 0.000 1.186 128 A CA 1.630 53.786 52.037 0.199 0.000 0.620 128 A CB -0.669 18.544 19.000 0.356 0.000 0.822 128 A HN 0.420 nan 8.150 nan 0.000 0.443 129 R N -0.233 120.286 120.500 0.032 0.000 2.080 129 R HA -0.148 4.192 4.340 0.000 0.000 0.236 129 R C 1.924 178.098 176.300 -0.211 0.000 1.137 129 R CA 1.991 57.904 56.100 -0.312 0.000 0.943 129 R CB -0.392 29.851 30.300 -0.096 0.000 0.846 129 R HN 0.458 nan 8.270 nan 0.000 0.431 130 I N 1.759 122.284 120.570 -0.074 0.000 2.163 130 I HA -0.298 3.872 4.170 0.000 0.000 0.243 130 I C 1.804 177.937 176.117 0.027 0.000 1.085 130 I CA 1.468 62.749 61.300 -0.031 0.000 1.347 130 I CB -1.399 36.653 38.000 0.087 0.000 1.044 130 I HN 0.323 nan 8.210 nan 0.000 0.408 131 N N 1.016 119.716 118.700 -0.001 0.000 2.142 131 N HA -0.136 4.604 4.740 0.000 0.000 0.186 131 N C 2.095 177.426 175.510 -0.299 0.000 1.023 131 N CA 0.887 53.863 53.050 -0.124 0.000 0.852 131 N CB -0.385 37.996 38.487 -0.176 0.000 0.998 131 N HN 0.336 nan 8.380 nan 0.000 0.424 132 L N 1.254 122.341 121.223 -0.226 0.000 2.012 132 L HA -0.173 4.167 4.340 0.000 0.000 0.210 132 L C 2.737 179.492 176.870 -0.192 0.000 1.073 132 L CA 1.220 55.942 54.840 -0.198 0.000 0.748 132 L CB -0.160 41.753 42.059 -0.244 0.000 0.891 132 L HN 0.152 nan 8.230 nan 0.000 0.431 133 R N -0.938 119.424 120.500 -0.229 0.000 2.096 133 R HA -0.255 4.085 4.340 0.000 0.000 0.240 133 R C 2.197 178.358 176.300 -0.233 0.000 1.139 133 R CA 2.210 58.157 56.100 -0.254 0.000 0.952 133 R CB -0.561 29.528 30.300 -0.352 0.000 0.854 133 R HN 0.369 nan 8.270 nan 0.000 0.436 134 Y N -0.200 120.000 120.300 -0.167 0.000 2.569 134 Y HA -0.158 4.392 4.550 0.000 0.000 0.293 134 Y C 2.438 178.260 175.900 -0.131 0.000 1.144 134 Y CA 1.252 59.267 58.100 -0.142 0.000 1.321 134 Y CB -0.112 38.249 38.460 -0.165 0.000 0.982 134 Y HN 0.154 nan 8.280 nan 0.000 0.558 135 T N -0.076 114.456 114.554 -0.037 0.000 2.833 135 T HA -0.133 4.217 4.350 0.000 0.000 0.269 135 T C 0.635 175.362 174.700 0.045 0.000 1.054 135 T CA 1.076 63.169 62.100 -0.012 0.000 1.135 135 T CB -0.160 68.703 68.868 -0.008 0.000 0.869 135 T HN 0.147 nan 8.240 nan 0.000 0.466 136 K N 1.783 122.198 120.400 0.025 0.000 2.292 136 K HA 0.393 4.713 4.320 0.000 0.000 0.270 136 K C -1.053 175.586 176.600 0.066 0.000 1.062 136 K CA -0.382 55.934 56.287 0.048 0.000 0.916 136 K CB 1.798 34.305 32.500 0.012 0.000 1.166 136 K HN -0.044 nan 8.250 nan 0.000 0.458 137 V N 6.022 126.016 119.914 0.133 0.000 2.397 137 V HA 0.083 4.203 4.120 0.000 0.000 0.262 137 V C 0.427 176.599 176.094 0.132 0.000 1.047 137 V CA -0.174 62.223 62.300 0.162 0.000 1.003 137 V CB -0.348 31.641 31.823 0.277 0.000 1.037 137 V HN 0.609 nan 8.190 nan 0.000 0.480 138 L N 3.442 124.707 121.223 0.071 0.000 2.431 138 L HA 0.491 4.831 4.340 0.000 0.000 0.260 138 L C 0.704 177.586 176.870 0.020 0.000 1.098 138 L CA -0.178 54.680 54.840 0.029 0.000 0.800 138 L CB 1.359 43.417 42.059 -0.002 0.000 1.210 138 L HN 0.593 nan 8.230 nan 0.000 0.465 139 S N 1.301 116.991 115.700 -0.018 0.000 2.438 139 S HA 0.315 4.785 4.470 0.000 0.000 0.293 139 S C -1.354 173.231 174.600 -0.025 0.000 1.141 139 S CA -1.580 56.596 58.200 -0.039 0.000 1.080 139 S CB 1.120 64.268 63.200 -0.086 0.000 0.978 139 S HN 0.416 nan 8.310 nan 0.000 0.479 140 P HA 0.009 nan 4.420 nan 0.000 0.218 140 P C 0.177 177.471 177.300 -0.011 0.000 1.149 140 P CA 0.725 63.820 63.100 -0.007 0.000 0.817 140 P CB 0.190 31.890 31.700 0.000 0.000 0.785 141 I N -1.409 119.151 120.570 -0.017 0.000 3.067 141 I HA 0.275 4.445 4.170 0.000 0.000 0.312 141 I C -0.053 176.052 176.117 -0.020 0.000 1.073 141 I CA -1.211 60.083 61.300 -0.010 0.000 1.016 141 I CB 2.102 40.100 38.000 -0.003 0.000 1.227 141 I HN -0.313 nan 8.210 nan 0.000 0.456 142 S N 1.035 116.730 115.700 -0.008 0.000 2.451 142 S HA 0.885 5.355 4.470 0.000 0.000 0.301 142 S C -0.011 174.582 174.600 -0.011 0.000 1.116 142 S CA -0.039 58.151 58.200 -0.017 0.000 1.093 142 S CB 1.214 64.408 63.200 -0.011 0.000 1.017 142 S HN 0.968 nan 8.310 nan 0.000 0.482 143 G N 2.216 111.001 108.800 -0.026 0.000 2.393 143 G HA2 0.347 4.307 3.960 0.000 0.000 0.264 143 G HA3 0.347 4.307 3.960 0.000 0.000 0.264 143 G C -1.679 173.200 174.900 -0.035 0.000 1.221 143 G CA -0.876 44.212 45.100 -0.019 0.000 0.912 143 G HN 0.597 nan 8.290 nan 0.000 0.483 144 R N 0.504 120.987 120.500 -0.028 0.000 2.246 144 R HA 0.538 4.878 4.340 0.000 0.000 0.332 144 R C -0.418 175.854 176.300 -0.046 0.000 0.974 144 R CA -0.597 55.485 56.100 -0.031 0.000 0.837 144 R CB 0.310 30.604 30.300 -0.010 0.000 1.145 144 R HN 0.441 nan 8.270 nan 0.000 0.467 145 I N 2.667 123.185 120.570 -0.088 0.000 2.638 145 I HA 0.414 4.584 4.170 0.000 0.000 0.286 145 I C 1.047 177.161 176.117 -0.005 0.000 1.088 145 I CA -0.250 60.975 61.300 -0.126 0.000 1.397 145 I CB 1.116 38.879 38.000 -0.394 0.000 1.414 145 I HN 0.626 nan 8.210 nan 0.000 0.566 146 G N 4.068 112.892 108.800 0.041 0.000 3.134 146 G HA2 0.483 4.443 3.960 0.000 0.000 0.158 146 G HA3 0.483 4.443 3.960 0.000 0.000 0.158 146 G C -0.140 174.861 174.900 0.170 0.000 1.334 146 G CA -1.044 44.109 45.100 0.089 0.000 1.001 146 G HN 0.558 nan 8.290 nan 0.000 0.600 147 R N -0.321 120.260 120.500 0.135 0.000 2.784 147 R HA 0.367 4.707 4.340 0.000 0.000 0.266 147 R C 0.002 176.432 176.300 0.218 0.000 1.044 147 R CA 0.150 56.339 56.100 0.147 0.000 1.151 147 R CB 0.747 31.102 30.300 0.092 0.000 1.037 147 R HN 0.336 nan 8.270 nan 0.000 0.478 148 S N 0.922 116.750 115.700 0.214 0.000 2.420 148 S HA 0.289 4.759 4.470 0.000 0.000 0.313 148 S C 0.941 175.649 174.600 0.180 0.000 1.079 148 S CA -0.501 57.877 58.200 0.297 0.000 1.104 148 S CB 1.209 64.559 63.200 0.249 0.000 0.969 148 S HN 0.682 nan 8.310 nan 0.000 0.471 149 A N 4.700 127.616 122.820 0.160 0.000 2.178 149 A HA 0.190 4.510 4.320 0.000 0.000 0.218 149 A C 0.682 178.306 177.584 0.066 0.000 1.157 149 A CA 0.682 52.773 52.037 0.090 0.000 0.689 149 A CB -0.116 18.926 19.000 0.070 0.000 0.787 149 A HN 0.673 nan 8.150 nan 0.000 0.465 150 V N 0.772 120.737 119.914 0.085 0.000 2.495 150 V HA 0.389 4.510 4.120 0.000 0.000 0.298 150 V C 0.564 176.696 176.094 0.064 0.000 1.031 150 V CA -0.172 62.149 62.300 0.036 0.000 0.871 150 V CB 1.818 33.611 31.823 -0.050 0.000 0.988 150 V HN 0.507 nan 8.190 nan 0.000 0.432 151 T N 1.929 116.503 114.554 0.034 0.000 2.849 151 T HA 0.482 4.832 4.350 0.000 0.000 0.284 151 T C 0.041 174.763 174.700 0.037 0.000 1.004 151 T CA -0.731 61.388 62.100 0.032 0.000 1.021 151 T CB 0.913 69.790 68.868 0.015 0.000 1.013 151 T HN 0.669 nan 8.240 nan 0.000 0.527 152 E N -0.068 120.151 120.200 0.033 0.000 2.392 152 E HA 0.401 4.751 4.350 0.000 0.000 0.256 152 E C 1.347 177.962 176.600 0.024 0.000 1.145 152 E CA -0.061 56.363 56.400 0.040 0.000 0.929 152 E CB -0.019 29.697 29.700 0.026 0.000 0.998 152 E HN 1.069 nan 8.360 nan 0.000 0.442 153 G N 0.383 109.198 108.800 0.025 0.000 2.257 153 G HA2 -0.383 3.577 3.960 0.000 0.000 0.267 153 G HA3 -0.383 3.577 3.960 0.000 0.000 0.267 153 G C 0.522 175.427 174.900 0.008 0.000 0.984 153 G CA 0.371 45.480 45.100 0.015 0.000 0.626 153 G HN 0.846 nan 8.290 nan 0.000 0.540 154 A N -0.389 122.434 122.820 0.005 0.000 2.386 154 A HA 0.649 4.969 4.320 0.000 0.000 0.246 154 A C 0.335 177.912 177.584 -0.010 0.000 1.089 154 A CA 0.535 52.569 52.037 -0.005 0.000 0.790 154 A CB 0.556 19.549 19.000 -0.012 0.000 1.042 154 A HN 1.490 nan 8.150 nan 0.000 0.497 155 L N 1.679 122.894 121.223 -0.013 0.000 2.289 155 L HA 0.622 4.962 4.340 0.000 0.000 0.285 155 L C -0.412 176.444 176.870 -0.022 0.000 1.049 155 L CA 0.016 54.849 54.840 -0.012 0.000 0.804 155 L CB 1.325 43.379 42.059 -0.008 0.000 1.195 155 L HN 0.441 nan 8.230 nan 0.000 0.428 156 V N 4.524 124.425 119.914 -0.022 0.000 2.604 156 V HA 0.682 4.802 4.120 0.000 0.000 0.305 156 V C -0.496 175.585 176.094 -0.021 0.000 1.043 156 V CA -0.175 62.102 62.300 -0.037 0.000 0.888 156 V CB 2.475 34.256 31.823 -0.070 0.000 0.995 156 V HN 0.939 nan 8.190 nan 0.000 0.429 157 T N 5.483 120.019 114.554 -0.029 0.000 2.848 157 T HA 0.329 4.679 4.350 0.000 0.000 0.285 157 T C -0.207 174.469 174.700 -0.040 0.000 0.995 157 T CA -0.420 61.666 62.100 -0.024 0.000 0.970 157 T CB 0.979 69.835 68.868 -0.020 0.000 0.976 157 T HN 0.800 nan 8.240 nan 0.000 0.441 158 N N 1.319 119.990 118.700 -0.048 0.000 2.412 158 N HA 0.237 4.977 4.740 0.000 0.000 0.254 158 N C 1.397 176.868 175.510 -0.064 0.000 1.232 158 N CA 1.203 54.205 53.050 -0.079 0.000 0.880 158 N CB 0.103 38.527 38.487 -0.106 0.000 1.076 158 N HN 0.973 nan 8.380 nan 0.000 0.458 159 G N 1.737 110.497 108.800 -0.066 0.000 2.253 159 G HA2 -0.353 3.607 3.960 0.000 0.000 0.251 159 G HA3 -0.353 3.607 3.960 0.000 0.000 0.251 159 G C 0.036 174.913 174.900 -0.037 0.000 0.998 159 G CA 0.511 45.581 45.100 -0.050 0.000 0.621 159 G HN 0.879 nan 8.290 nan 0.000 0.524 160 Q N 0.255 120.032 119.800 -0.037 0.000 2.354 160 Q HA 0.493 4.833 4.340 0.000 0.000 0.310 160 Q C 1.633 177.618 176.000 -0.025 0.000 1.104 160 Q CA 0.897 56.683 55.803 -0.029 0.000 0.968 160 Q CB 0.658 29.378 28.738 -0.031 0.000 1.251 160 Q HN 1.083 nan 8.270 nan 0.000 0.411 161 A N 3.920 126.729 122.820 -0.019 0.000 1.858 161 A HA -0.132 4.188 4.320 0.000 0.000 0.216 161 A C 0.618 178.195 177.584 -0.012 0.000 1.190 161 A CA 1.244 53.273 52.037 -0.014 0.000 0.617 161 A CB -0.432 18.561 19.000 -0.011 0.000 0.827 161 A HN 0.882 nan 8.150 nan 0.000 0.443 162 N N 0.198 118.891 118.700 -0.011 0.000 2.525 162 N HA 0.445 5.185 4.740 0.000 0.000 0.271 162 N C -0.231 175.274 175.510 -0.008 0.000 1.194 162 N CA 0.605 53.651 53.050 -0.006 0.000 0.964 162 N CB 0.887 39.373 38.487 -0.003 0.000 1.126 162 N HN 0.398 nan 8.380 nan 0.000 0.452 163 A N 1.477 124.299 122.820 0.003 0.000 2.327 163 A HA 0.285 4.605 4.320 0.000 0.000 0.283 163 A C 1.292 178.888 177.584 0.020 0.000 1.127 163 A CA -0.449 51.593 52.037 0.009 0.000 0.810 163 A CB 0.395 19.406 19.000 0.019 0.000 1.066 163 A HN 0.765 nan 8.150 nan 0.000 0.492 164 M N 1.077 120.685 119.600 0.014 0.000 2.175 164 M HA 0.072 4.552 4.480 0.000 0.000 0.264 164 M C 0.840 177.242 176.300 0.168 0.000 1.063 164 M CA 2.105 57.422 55.300 0.028 0.000 1.119 164 M CB -0.088 32.439 32.600 -0.122 0.000 1.377 164 M HN 0.877 nan 8.290 nan 0.000 0.415 165 A N -1.232 121.684 122.820 0.161 0.000 2.586 165 A HA 0.633 4.953 4.320 0.000 0.000 0.291 165 A C -1.019 176.603 177.584 0.064 0.000 1.062 165 A CA -0.841 51.289 52.037 0.156 0.000 0.666 165 A CB 1.018 20.160 19.000 0.237 0.000 1.281 165 A HN 0.066 nan 8.150 nan 0.000 0.421 166 T N 0.981 115.555 114.554 0.034 0.000 2.841 166 T HA 0.569 4.919 4.350 0.000 0.000 0.285 166 T C -0.660 174.025 174.700 -0.026 0.000 0.991 166 T CA -0.399 61.705 62.100 0.005 0.000 0.966 166 T CB 1.290 70.168 68.868 0.016 0.000 0.962 166 T HN 0.725 nan 8.240 nan 0.000 0.438 167 V N 3.967 123.857 119.914 -0.040 0.000 2.481 167 V HA 0.444 4.564 4.120 0.000 0.000 0.286 167 V C -0.092 175.990 176.094 -0.020 0.000 1.042 167 V CA -0.653 61.615 62.300 -0.053 0.000 0.928 167 V CB 1.457 33.236 31.823 -0.074 0.000 0.986 167 V HN 0.822 nan 8.190 nan 0.000 0.462 168 Q N 3.065 122.857 119.800 -0.013 0.000 2.290 168 Q HA 0.326 4.666 4.340 0.000 0.000 0.269 168 Q C -0.715 175.294 176.000 0.015 0.000 1.016 168 Q CA -0.367 55.441 55.803 0.008 0.000 0.754 168 Q CB 2.518 31.264 28.738 0.012 0.000 1.247 168 Q HN 0.757 nan 8.270 nan 0.000 0.451 169 Q N 4.304 124.128 119.800 0.039 0.000 2.348 169 Q HA 0.124 4.464 4.340 0.000 0.000 0.251 169 Q C -0.159 175.877 176.000 0.059 0.000 1.113 169 Q CA 0.114 55.948 55.803 0.053 0.000 0.902 169 Q CB 0.380 29.185 28.738 0.111 0.000 1.333 169 Q HN 0.760 nan 8.270 nan 0.000 0.457 170 L N 2.964 124.195 121.223 0.012 0.000 2.585 170 L HA 0.048 4.388 4.340 0.000 0.000 0.226 170 L C 1.460 178.300 176.870 -0.051 0.000 1.113 170 L CA -0.261 54.576 54.840 -0.004 0.000 0.876 170 L CB -0.022 42.034 42.059 -0.005 0.000 1.072 170 L HN 0.690 nan 8.230 nan 0.000 0.468 171 D N 1.516 121.863 120.400 -0.088 0.000 1.872 171 D HA -0.044 4.596 4.640 0.000 0.000 0.274 171 D C -1.745 174.414 176.300 -0.234 0.000 1.117 171 D CA 0.279 54.200 54.000 -0.132 0.000 0.998 171 D CB -0.907 39.808 40.800 -0.142 0.000 1.521 171 D HN -0.017 nan 8.370 nan 0.000 0.549 172 P HA 0.063 nan 4.420 nan 0.000 0.260 172 P C -0.493 176.530 177.300 -0.462 0.000 1.172 172 P CA 0.672 63.406 63.100 -0.611 0.000 0.760 172 P CB 0.212 31.146 31.700 -1.276 0.000 0.773 173 I N 3.729 124.190 120.570 -0.181 0.000 2.530 173 I HA 0.367 4.537 4.170 0.000 0.000 0.297 173 I C -0.468 175.684 176.117 0.057 0.000 1.011 173 I CA -1.361 59.910 61.300 -0.047 0.000 1.107 173 I CB 1.374 39.358 38.000 -0.027 0.000 1.285 173 I HN 0.235 nan 8.210 nan 0.000 0.436 174 Y N 4.976 125.397 120.300 0.202 0.000 2.316 174 Y HA 0.493 5.043 4.550 -0.000 0.000 0.324 174 Y C -0.170 175.784 175.900 0.090 0.000 1.267 174 Y CA -0.720 57.473 58.100 0.156 0.000 1.311 174 Y CB 1.639 40.154 38.460 0.092 0.000 1.267 174 Y HN 0.152 nan 8.280 nan 0.000 0.516 175 V N 2.350 122.450 119.914 0.310 0.000 2.462 175 V HA 0.132 4.252 4.120 0.000 0.000 0.288 175 V C -1.309 174.834 176.094 0.082 0.000 1.020 175 V CA -1.002 61.386 62.300 0.147 0.000 0.857 175 V CB 1.316 33.240 31.823 0.169 0.000 1.013 175 V HN 0.671 nan 8.190 nan 0.000 0.431 176 D N 3.608 124.010 120.400 0.004 0.000 2.325 176 D HA 0.417 5.057 4.640 0.000 0.000 0.251 176 D C -0.203 176.076 176.300 -0.036 0.000 1.196 176 D CA 0.310 54.284 54.000 -0.044 0.000 0.866 176 D CB 1.693 42.447 40.800 -0.077 0.000 1.101 176 D HN 0.270 nan 8.370 nan 0.000 0.476 177 V N 2.699 122.601 119.914 -0.019 0.000 2.513 177 V HA 0.455 4.575 4.120 0.000 0.000 0.299 177 V C 0.372 176.468 176.094 0.002 0.000 1.035 177 V CA -0.598 61.703 62.300 0.002 0.000 0.889 177 V CB 2.099 33.939 31.823 0.027 0.000 0.988 177 V HN 0.461 nan 8.190 nan 0.000 0.440 178 T N 5.021 119.582 114.554 0.011 0.000 2.791 178 T HA 0.490 4.840 4.350 0.000 0.000 0.288 178 T C -0.611 174.109 174.700 0.034 0.000 0.999 178 T CA -0.494 61.615 62.100 0.015 0.000 0.952 178 T CB 0.993 69.863 68.868 0.004 0.000 0.938 178 T HN 0.557 nan 8.240 nan 0.000 0.444 179 Q N 2.651 122.475 119.800 0.041 0.000 2.387 179 Q HA 0.451 4.791 4.340 0.000 0.000 0.273 179 Q C -2.713 173.310 176.000 0.038 0.000 1.089 179 Q CA -2.609 53.223 55.803 0.049 0.000 0.824 179 Q CB 2.075 30.854 28.738 0.069 0.000 1.367 179 Q HN 0.298 nan 8.270 nan 0.000 0.443 180 P HA 0.023 nan 4.420 nan 0.000 0.271 180 P C 0.744 178.057 177.300 0.023 0.000 1.216 180 P CA 0.313 63.428 63.100 0.024 0.000 0.771 180 P CB 0.770 32.483 31.700 0.022 0.000 0.864 181 S N 2.359 118.070 115.700 0.017 0.000 2.422 181 S HA -0.253 4.217 4.470 0.000 0.000 0.241 181 S C 1.688 176.294 174.600 0.010 0.000 1.076 181 S CA 2.556 60.765 58.200 0.014 0.000 1.066 181 S CB -0.901 62.304 63.200 0.008 0.000 0.890 181 S HN 0.537 nan 8.310 nan 0.000 0.465 182 T N 1.908 116.467 114.554 0.009 0.000 2.622 182 T HA -0.056 4.294 4.350 0.000 0.000 0.266 182 T C 2.113 176.815 174.700 0.003 0.000 1.047 182 T CA 1.622 63.724 62.100 0.003 0.000 1.159 182 T CB -1.011 67.859 68.868 0.005 0.000 0.863 182 T HN 0.610 nan 8.240 nan 0.000 0.422 183 A N 2.054 124.883 122.820 0.014 0.000 1.927 183 A HA -0.105 4.215 4.320 0.000 0.000 0.220 183 A C 2.297 179.893 177.584 0.020 0.000 1.185 183 A CA 1.439 53.489 52.037 0.021 0.000 0.639 183 A CB -1.031 17.992 19.000 0.039 0.000 0.820 183 A HN 0.444 nan 8.150 nan 0.000 0.451 184 L N -0.500 120.742 121.223 0.032 0.000 2.079 184 L HA -0.167 4.173 4.340 0.000 0.000 0.210 184 L C 2.335 179.179 176.870 -0.043 0.000 1.081 184 L CA 1.989 56.853 54.840 0.040 0.000 0.752 184 L CB -0.779 41.316 42.059 0.060 0.000 0.896 184 L HN 0.490 nan 8.230 nan 0.000 0.433 185 L N -0.658 120.540 121.223 -0.042 0.000 2.044 185 L HA -0.184 4.156 4.340 0.000 0.000 0.205 185 L C 2.868 179.681 176.870 -0.095 0.000 1.075 185 L CA 0.831 55.629 54.840 -0.071 0.000 0.747 185 L CB -0.626 41.408 42.059 -0.042 0.000 0.903 185 L HN 0.293 nan 8.230 nan 0.000 0.435 186 R N 1.004 121.466 120.500 -0.063 0.000 2.094 186 R HA -0.205 4.135 4.340 0.000 0.000 0.239 186 R C 2.139 178.380 176.300 -0.097 0.000 1.137 186 R CA 1.887 57.952 56.100 -0.058 0.000 0.943 186 R CB -0.751 29.533 30.300 -0.026 0.000 0.850 186 R HN 0.363 nan 8.270 nan 0.000 0.433 187 L N 0.261 121.412 121.223 -0.120 0.000 2.056 187 L HA -0.119 4.221 4.340 0.000 0.000 0.207 187 L C 2.867 179.456 176.870 -0.469 0.000 1.078 187 L CA 1.149 55.869 54.840 -0.200 0.000 0.749 187 L CB -0.524 41.483 42.059 -0.086 0.000 0.901 187 L HN 0.151 nan 8.230 nan 0.000 0.433 188 R N 0.491 120.671 120.500 -0.533 0.000 2.105 188 R HA -0.159 4.181 4.340 0.000 0.000 0.239 188 R C 2.423 178.536 176.300 -0.312 0.000 1.135 188 R CA 1.422 57.183 56.100 -0.565 0.000 0.967 188 R CB -0.364 29.729 30.300 -0.344 0.000 0.861 188 R HN 0.515 nan 8.270 nan 0.000 0.442 189 R N 1.012 121.392 120.500 -0.200 0.000 2.093 189 R HA -0.045 4.295 4.340 0.000 0.000 0.224 189 R C 1.475 177.712 176.300 -0.106 0.000 1.101 189 R CA 1.149 57.174 56.100 -0.124 0.000 0.979 189 R CB -0.431 29.820 30.300 -0.082 0.000 0.877 189 R HN 0.279 nan 8.270 nan 0.000 0.441 190 E N 1.844 121.978 120.200 -0.109 0.000 2.160 190 E HA -0.152 4.198 4.350 0.000 0.000 0.195 190 E C 2.113 178.675 176.600 -0.063 0.000 0.991 190 E CA 0.967 57.326 56.400 -0.067 0.000 0.810 190 E CB -0.224 29.447 29.700 -0.048 0.000 0.742 190 E HN 0.211 nan 8.360 nan 0.000 0.466 191 L N 1.096 122.247 121.223 -0.119 0.000 2.017 191 L HA -0.146 4.194 4.340 0.000 0.000 0.208 191 L C 2.259 179.107 176.870 -0.037 0.000 1.073 191 L CA 2.177 56.977 54.840 -0.067 0.000 0.745 191 L CB -0.836 41.127 42.059 -0.159 0.000 0.894 191 L HN 0.085 nan 8.230 nan 0.000 0.432 192 A N -0.314 122.468 122.820 -0.063 0.000 1.929 192 A HA -0.120 4.200 4.320 0.000 0.000 0.216 192 A C 2.093 179.662 177.584 -0.025 0.000 1.176 192 A CA 1.252 53.267 52.037 -0.037 0.000 0.628 192 A CB -0.655 18.317 19.000 -0.046 0.000 0.816 192 A HN 0.667 nan 8.150 nan 0.000 0.444 193 S N -0.776 114.905 115.700 -0.030 0.000 2.840 193 S HA 0.367 4.837 4.470 0.000 0.000 0.235 193 S C 1.373 175.967 174.600 -0.010 0.000 0.968 193 S CA 0.850 59.038 58.200 -0.019 0.000 1.026 193 S CB -0.995 62.191 63.200 -0.023 0.000 0.788 193 S HN 1.777 nan 8.310 nan 0.000 0.487 194 G N 1.445 110.242 108.800 -0.005 0.000 2.230 194 G HA2 -0.445 3.515 3.960 0.000 0.000 0.270 194 G HA3 -0.445 3.515 3.960 0.000 0.000 0.270 194 G C 0.698 175.603 174.900 0.008 0.000 0.987 194 G CA 0.838 45.941 45.100 0.005 0.000 0.664 194 G HN 0.638 nan 8.290 nan 0.000 0.539 195 Q N -1.229 118.573 119.800 0.002 0.000 2.541 195 Q HA 0.271 4.611 4.340 0.000 0.000 0.215 195 Q C 0.215 176.226 176.000 0.018 0.000 0.977 195 Q CA 0.414 56.221 55.803 0.006 0.000 0.934 195 Q CB -0.053 28.684 28.738 -0.002 0.000 0.988 195 Q HN 0.470 nan 8.270 nan 0.000 0.521 196 L N 0.373 121.612 121.223 0.026 0.000 2.381 196 L HA 0.285 4.625 4.340 0.000 0.000 0.268 196 L C -0.753 176.150 176.870 0.055 0.000 0.997 196 L CA -0.467 54.404 54.840 0.052 0.000 0.818 196 L CB 2.114 44.219 42.059 0.077 0.000 1.310 196 L HN -0.055 nan 8.230 nan 0.000 0.416 197 E N 4.126 124.361 120.200 0.057 0.000 2.238 197 E HA 0.054 4.404 4.350 0.000 0.000 0.264 197 E C -0.198 176.434 176.600 0.053 0.000 1.136 197 E CA -0.438 55.990 56.400 0.046 0.000 0.929 197 E CB 0.312 30.035 29.700 0.038 0.000 1.010 197 E HN 0.282 nan 8.360 nan 0.000 0.440 198 R N 2.078 122.606 120.500 0.047 0.000 2.758 198 R HA -0.033 4.307 4.340 0.000 0.000 0.263 198 R C 0.212 176.531 176.300 0.032 0.000 1.010 198 R CA 0.874 57.003 56.100 0.050 0.000 1.114 198 R CB 0.824 31.146 30.300 0.037 0.000 0.985 198 R HN 0.676 nan 8.270 nan 0.000 0.439 199 A N 0.045 122.882 122.820 0.028 0.000 2.664 199 A HA 0.372 4.692 4.320 0.000 0.000 0.222 199 A C 0.417 178.001 177.584 0.000 0.000 1.320 199 A CA 0.665 52.702 52.037 -0.001 0.000 1.029 199 A CB 0.844 19.827 19.000 -0.028 0.000 1.318 199 A HN 0.836 nan 8.150 nan 0.000 0.589 200 G N -0.472 108.340 108.800 0.020 0.000 2.337 200 G HA2 0.344 4.304 3.960 0.000 0.000 0.298 200 G HA3 0.344 4.304 3.960 0.000 0.000 0.298 200 G C -2.217 172.708 174.900 0.042 0.000 1.335 200 G CA -0.610 44.503 45.100 0.022 0.000 0.875 200 G HN -0.010 nan 8.290 nan 0.000 0.579 201 D N 1.386 121.810 120.400 0.040 0.000 2.434 201 D HA 0.156 4.796 4.640 0.000 0.000 0.252 201 D C 0.884 177.232 176.300 0.080 0.000 1.185 201 D CA 0.474 54.505 54.000 0.052 0.000 0.886 201 D CB 0.643 41.466 40.800 0.038 0.000 1.148 201 D HN 0.513 nan 8.370 nan 0.000 0.483 202 N N -0.028 118.747 118.700 0.124 0.000 2.828 202 N HA -0.204 4.536 4.740 0.000 0.000 0.248 202 N C -0.801 174.885 175.510 0.293 0.000 1.044 202 N CA 1.112 54.299 53.050 0.228 0.000 0.851 202 N CB -0.671 37.916 38.487 0.167 0.000 1.136 202 N HN 0.600 nan 8.380 nan 0.000 0.572 203 A N -0.353 122.568 122.820 0.168 0.000 2.374 203 A HA 0.844 5.164 4.320 0.000 0.000 0.305 203 A C -0.284 177.339 177.584 0.065 0.000 1.053 203 A CA 0.164 52.209 52.037 0.013 0.000 0.726 203 A CB 1.813 20.787 19.000 -0.043 0.000 1.229 203 A HN 0.362 nan 8.150 nan 0.000 0.431 204 A N 2.303 125.126 122.820 0.004 0.000 2.337 204 A HA 0.677 4.997 4.320 0.000 0.000 0.329 204 A C -0.052 177.516 177.584 -0.027 0.000 1.146 204 A CA -0.692 51.392 52.037 0.078 0.000 0.800 204 A CB 0.614 19.758 19.000 0.239 0.000 1.220 204 A HN 0.777 nan 8.150 nan 0.000 0.472 205 K N 0.666 121.063 120.400 -0.006 0.000 2.436 205 K HA 0.416 4.736 4.320 0.000 0.000 0.275 205 K C -0.709 175.880 176.600 -0.018 0.000 0.999 205 K CA 0.204 56.470 56.287 -0.034 0.000 0.980 205 K CB 0.667 33.163 32.500 -0.008 0.000 0.919 205 K HN 0.412 nan 8.250 nan 0.000 0.484 206 V N 1.096 120.982 119.914 -0.047 0.000 3.114 206 V HA 0.275 4.395 4.120 0.000 0.000 0.308 206 V C -0.650 175.541 176.094 0.161 0.000 1.168 206 V CA -0.954 61.372 62.300 0.043 0.000 1.015 206 V CB 2.488 34.332 31.823 0.035 0.000 1.050 206 V HN 0.778 nan 8.190 nan 0.000 0.433 207 S N 1.846 117.705 115.700 0.265 0.000 2.621 207 S HA 0.825 5.295 4.470 0.000 0.000 0.302 207 S C -1.060 173.762 174.600 0.369 0.000 1.093 207 S CA -0.466 57.942 58.200 0.347 0.000 1.017 207 S CB 1.838 65.155 63.200 0.195 0.000 1.077 207 S HN 0.536 nan 8.310 nan 0.000 0.517 208 L N 2.220 123.588 121.223 0.242 0.000 2.346 208 L HA 0.615 4.955 4.340 0.000 0.000 0.274 208 L C -0.624 176.261 176.870 0.024 0.000 1.007 208 L CA -0.240 54.565 54.840 -0.059 0.000 0.818 208 L CB 1.357 43.008 42.059 -0.681 0.000 1.284 208 L HN 0.637 nan 8.230 nan 0.000 0.424 209 K N 5.703 126.121 120.400 0.030 0.000 2.572 209 K HA 0.464 4.784 4.320 0.000 0.000 0.244 209 K C -1.181 175.454 176.600 0.059 0.000 0.965 209 K CA -0.562 55.769 56.287 0.073 0.000 0.943 209 K CB 0.672 33.241 32.500 0.115 0.000 1.154 209 K HN 0.675 nan 8.250 nan 0.000 0.447 210 L N 3.449 124.688 121.223 0.026 0.000 2.492 210 L HA -0.002 4.338 4.340 0.000 0.000 0.280 210 L C 1.696 178.597 176.870 0.053 0.000 1.240 210 L CA 0.155 55.001 54.840 0.010 0.000 0.831 210 L CB 0.388 42.454 42.059 0.012 0.000 1.100 210 L HN 0.760 nan 8.230 nan 0.000 0.505 211 E N -0.478 119.749 120.200 0.045 0.000 2.472 211 E HA -0.231 4.119 4.350 0.000 0.000 0.200 211 E C 0.833 177.459 176.600 0.045 0.000 1.046 211 E CA 0.887 57.323 56.400 0.061 0.000 0.871 211 E CB -0.060 29.667 29.700 0.044 0.000 0.806 211 E HN 0.727 nan 8.360 nan 0.000 0.533 212 D N 0.447 120.869 120.400 0.038 0.000 2.149 212 D HA -0.077 4.563 4.640 0.000 0.000 0.201 212 D C 1.578 177.898 176.300 0.034 0.000 0.972 212 D CA 2.170 56.187 54.000 0.029 0.000 0.835 212 D CB 0.088 40.905 40.800 0.029 0.000 0.966 212 D HN 0.374 nan 8.370 nan 0.000 0.476 213 G N -0.680 108.148 108.800 0.047 0.000 2.391 213 G HA2 -0.215 3.745 3.960 0.000 0.000 0.204 213 G HA3 -0.215 3.745 3.960 0.000 0.000 0.204 213 G C 0.441 175.368 174.900 0.044 0.000 1.012 213 G CA 0.436 45.564 45.100 0.046 0.000 0.651 213 G HN 0.592 nan 8.290 nan 0.000 0.494 214 S N 1.110 116.835 115.700 0.042 0.000 2.572 214 S HA 0.499 4.969 4.470 0.000 0.000 0.267 214 S C -0.043 174.591 174.600 0.057 0.000 1.361 214 S CA 0.115 58.341 58.200 0.043 0.000 1.009 214 S CB 1.103 64.329 63.200 0.042 0.000 0.888 214 S HN 0.415 nan 8.310 nan 0.000 0.553 215 Q N 1.072 120.906 119.800 0.057 0.000 2.372 215 Q HA 0.253 4.593 4.340 0.000 0.000 0.259 215 Q C -1.158 174.900 176.000 0.097 0.000 0.993 215 Q CA -0.436 55.411 55.803 0.073 0.000 0.854 215 Q CB 1.241 30.011 28.738 0.053 0.000 1.231 215 Q HN 0.767 nan 8.270 nan 0.000 0.462 216 Y N 6.514 126.800 120.300 -0.022 0.000 2.729 216 Y HA -0.044 4.506 4.550 0.000 0.000 0.331 216 Y C -1.177 174.730 175.900 0.011 0.000 1.208 216 Y CA -1.009 57.072 58.100 -0.031 0.000 1.521 216 Y CB 0.583 38.981 38.460 -0.103 0.000 1.233 216 Y HN 0.509 nan 8.280 nan 0.000 0.539 217 P HA -0.234 nan 4.420 nan 0.000 0.215 217 P C 0.148 177.295 177.300 -0.255 0.000 1.163 217 P CA 1.546 64.467 63.100 -0.299 0.000 0.894 217 P CB 0.279 31.787 31.700 -0.321 0.000 0.791 218 L N -0.301 120.649 121.223 -0.455 0.000 2.479 218 L HA 0.287 4.627 4.340 0.000 0.000 0.249 218 L C 1.066 178.083 176.870 0.244 0.000 1.178 218 L CA -0.627 54.166 54.840 -0.078 0.000 0.811 218 L CB 0.110 42.154 42.059 -0.025 0.000 1.187 218 L HN 0.090 nan 8.230 nan 0.000 0.480 219 E N -0.859 119.484 120.200 0.239 0.000 2.416 219 E HA 0.798 5.148 4.350 0.000 0.000 0.273 219 E C -0.893 175.717 176.600 0.017 0.000 0.935 219 E CA -0.986 55.578 56.400 0.273 0.000 0.784 219 E CB 2.289 32.078 29.700 0.148 0.000 1.301 219 E HN 0.629 nan 8.360 nan 0.000 0.454 220 G N 0.238 108.809 108.800 -0.381 0.000 2.721 220 G HA2 0.421 4.381 3.960 0.000 0.000 0.296 220 G HA3 0.421 4.381 3.960 0.000 0.000 0.296 220 G C -1.116 173.475 174.900 -0.514 0.000 1.383 220 G CA -1.196 43.582 45.100 -0.536 0.000 0.788 220 G HN 0.378 nan 8.290 nan 0.000 0.500 221 R N -0.884 119.392 120.500 -0.373 0.000 2.594 221 R HA 0.344 4.684 4.340 0.000 0.000 0.272 221 R C -0.885 175.237 176.300 -0.297 0.000 1.074 221 R CA -0.357 55.588 56.100 -0.259 0.000 1.105 221 R CB 0.997 31.204 30.300 -0.156 0.000 1.008 221 R HN 0.254 nan 8.270 nan 0.000 0.472 222 L N 3.126 124.178 121.223 -0.285 0.000 2.457 222 L HA 0.227 4.567 4.340 0.000 0.000 0.252 222 L C -0.689 175.854 176.870 -0.544 0.000 1.132 222 L CA -0.331 54.295 54.840 -0.357 0.000 0.938 222 L CB 0.912 42.749 42.059 -0.370 0.000 1.246 222 L HN 0.418 nan 8.230 nan 0.000 0.476 223 E N 2.750 122.753 120.200 -0.328 0.000 2.452 223 E HA -0.033 4.317 4.350 0.000 0.000 0.261 223 E C 0.317 176.705 176.600 -0.354 0.000 0.987 223 E CA 0.579 56.821 56.400 -0.263 0.000 0.926 223 E CB 0.467 30.113 29.700 -0.091 0.000 0.934 223 E HN 0.560 nan 8.360 nan 0.000 0.452 224 F N 0.248 120.198 119.950 0.000 0.000 2.754 224 F HA -0.041 4.486 4.527 0.000 0.000 0.297 224 F C 1.593 177.387 175.800 -0.009 0.000 1.122 224 F CA -0.196 57.802 58.000 -0.003 0.000 1.400 224 F CB 0.399 39.399 39.000 -0.000 0.000 1.117 224 F HN 0.204 nan 8.300 nan 0.000 0.587 225 S N 1.725 117.498 115.700 0.122 0.000 2.525 225 S HA 0.050 4.520 4.470 0.000 0.000 0.285 225 S C -0.032 174.587 174.600 0.032 0.000 1.283 225 S CA -0.913 57.327 58.200 0.067 0.000 1.072 225 S CB 0.190 63.409 63.200 0.033 0.000 0.867 225 S HN 0.370 nan 8.310 nan 0.000 0.492 226 E N 2.901 123.118 120.200 0.029 0.000 2.398 226 E HA 0.281 4.631 4.350 0.000 0.000 0.263 226 E C 0.198 176.782 176.600 -0.027 0.000 1.046 226 E CA -0.699 55.704 56.400 0.006 0.000 0.908 226 E CB 0.699 30.405 29.700 0.010 0.000 0.963 226 E HN 0.301 nan 8.360 nan 0.000 0.431 227 V N 1.123 121.007 119.914 -0.049 0.000 3.307 227 V HA 0.159 4.279 4.120 0.000 0.000 0.244 227 V C 0.239 176.295 176.094 -0.062 0.000 1.196 227 V CA 0.905 63.159 62.300 -0.077 0.000 1.132 227 V CB -0.131 31.614 31.823 -0.129 0.000 0.875 227 V HN 0.867 nan 8.190 nan 0.000 0.468 228 S N -0.972 114.699 115.700 -0.047 0.000 2.578 228 S HA 0.697 5.167 4.470 0.000 0.000 0.272 228 S C -1.463 173.123 174.600 -0.025 0.000 1.145 228 S CA -0.620 57.557 58.200 -0.038 0.000 0.835 228 S CB 2.251 65.423 63.200 -0.046 0.000 1.104 228 S HN 0.011 nan 8.310 nan 0.000 0.458 229 V N 1.544 121.446 119.914 -0.019 0.000 2.569 229 V HA 0.439 4.559 4.120 0.000 0.000 0.301 229 V C -1.219 174.869 176.094 -0.011 0.000 1.044 229 V CA -0.750 61.544 62.300 -0.011 0.000 0.874 229 V CB 1.888 33.707 31.823 -0.007 0.000 1.002 229 V HN 0.983 nan 8.190 nan 0.000 0.424 230 D N 3.915 124.310 120.400 -0.009 0.000 2.470 230 D HA 0.126 4.766 4.640 0.000 0.000 0.226 230 D C 1.117 177.414 176.300 -0.004 0.000 1.196 230 D CA 0.043 54.038 54.000 -0.007 0.000 0.979 230 D CB 1.106 41.903 40.800 -0.005 0.000 1.059 230 D HN 0.642 nan 8.370 nan 0.000 0.515 231 E N 0.932 121.129 120.200 -0.005 0.000 2.273 231 E HA -0.165 4.185 4.350 0.000 0.000 0.198 231 E C 1.958 178.557 176.600 -0.002 0.000 1.002 231 E CA 0.627 57.025 56.400 -0.003 0.000 0.828 231 E CB 0.138 29.835 29.700 -0.004 0.000 0.747 231 E HN 0.445 nan 8.360 nan 0.000 0.491 232 G N -0.027 108.772 108.800 -0.002 0.000 2.650 232 G HA2 -0.131 3.829 3.960 0.000 0.000 0.214 232 G HA3 -0.131 3.829 3.960 0.000 0.000 0.214 232 G C 1.298 176.199 174.900 0.002 0.000 1.136 232 G CA 0.864 45.964 45.100 -0.000 0.000 0.789 232 G HN 0.170 nan 8.290 nan 0.000 0.536 233 T N -1.322 113.233 114.554 0.002 0.000 2.958 233 T HA 0.364 4.714 4.350 0.000 0.000 0.256 233 T C 1.914 176.617 174.700 0.005 0.000 0.983 233 T CA 0.828 62.931 62.100 0.004 0.000 0.924 233 T CB 0.705 69.576 68.868 0.005 0.000 1.136 233 T HN 0.799 nan 8.240 nan 0.000 0.506 234 G N 2.504 111.306 108.800 0.003 0.000 2.284 234 G HA2 -0.324 3.636 3.960 0.000 0.000 0.261 234 G HA3 -0.324 3.636 3.960 0.000 0.000 0.261 234 G C 0.522 175.425 174.900 0.005 0.000 0.997 234 G CA 0.464 45.566 45.100 0.004 0.000 0.621 234 G HN 1.019 nan 8.290 nan 0.000 0.534 235 S N -0.008 115.696 115.700 0.007 0.000 2.560 235 S HA 0.588 5.058 4.470 0.000 0.000 0.284 235 S C 0.420 175.024 174.600 0.007 0.000 1.327 235 S CA 0.025 58.231 58.200 0.010 0.000 1.055 235 S CB 2.187 65.394 63.200 0.011 0.000 0.868 235 S HN 1.137 nan 8.310 nan 0.000 0.506 236 V N 2.128 122.049 119.914 0.013 0.000 2.966 236 V HA 0.631 4.751 4.120 0.000 0.000 0.317 236 V C 0.396 176.494 176.094 0.007 0.000 1.070 236 V CA -0.783 61.523 62.300 0.010 0.000 1.008 236 V CB 1.922 33.758 31.823 0.021 0.000 1.070 236 V HN 1.034 nan 8.190 nan 0.000 0.457 237 T N 3.720 118.270 114.554 -0.007 0.000 2.881 237 T HA 0.652 5.002 4.350 0.000 0.000 0.291 237 T C -0.499 174.181 174.700 -0.033 0.000 0.990 237 T CA -0.166 61.921 62.100 -0.022 0.000 0.976 237 T CB 0.740 69.583 68.868 -0.042 0.000 0.970 237 T HN 0.621 nan 8.240 nan 0.000 0.438 238 I N 0.303 120.856 120.570 -0.028 0.000 3.023 238 I HA 0.779 4.949 4.170 0.000 0.000 0.312 238 I C -0.524 175.544 176.117 -0.082 0.000 1.056 238 I CA -1.526 59.744 61.300 -0.050 0.000 1.033 238 I CB 2.028 40.017 38.000 -0.017 0.000 1.233 238 I HN 0.269 nan 8.210 nan 0.000 0.462 239 R N 1.951 122.382 120.500 -0.114 0.000 2.562 239 R HA 0.773 5.113 4.340 0.000 0.000 0.298 239 R C -0.888 175.402 176.300 -0.015 0.000 0.961 239 R CA -0.757 55.288 56.100 -0.093 0.000 0.881 239 R CB 2.175 32.316 30.300 -0.266 0.000 1.159 239 R HN 0.875 nan 8.270 nan 0.000 0.450 240 A N 2.363 125.232 122.820 0.082 0.000 2.312 240 A HA 0.604 4.924 4.320 0.000 0.000 0.328 240 A C -0.599 177.095 177.584 0.184 0.000 1.158 240 A CA -0.599 51.475 52.037 0.062 0.000 0.821 240 A CB 1.260 20.370 19.000 0.183 0.000 1.170 240 A HN 0.438 nan 8.150 nan 0.000 0.490 241 V N 2.530 122.426 119.914 -0.030 0.000 2.349 241 V HA 0.423 4.543 4.120 0.000 0.000 0.284 241 V C -1.146 174.827 176.094 -0.202 0.000 1.014 241 V CA -0.148 62.166 62.300 0.023 0.000 0.826 241 V CB 0.266 32.121 31.823 0.055 0.000 1.009 241 V HN 0.695 nan 8.190 nan 0.000 0.431 242 F N 5.452 125.382 119.950 -0.033 0.000 2.458 242 F HA 0.666 5.193 4.527 0.000 0.000 0.330 242 F C -2.205 173.568 175.800 -0.045 0.000 1.082 242 F CA -2.716 55.272 58.000 -0.021 0.000 0.995 242 F CB 1.705 40.676 39.000 -0.048 0.000 1.170 242 F HN 0.283 nan 8.300 nan 0.000 0.478 243 P HA 0.207 nan 4.420 nan 0.000 0.278 243 P C -0.897 176.515 177.300 0.187 0.000 1.238 243 P CA -0.301 62.854 63.100 0.092 0.000 0.794 243 P CB 0.653 32.396 31.700 0.071 0.000 0.955 244 N N 1.640 120.389 118.700 0.082 0.000 2.673 244 N HA 0.239 4.979 4.740 0.000 0.000 0.265 244 N C -2.714 172.831 175.510 0.058 0.000 1.709 244 N CA -1.924 51.195 53.050 0.114 0.000 0.792 244 N CB 0.434 38.936 38.487 0.025 0.000 1.286 244 N HN 0.146 nan 8.380 nan 0.000 0.506 245 P HA 0.321 nan 4.420 nan 0.000 0.289 245 P C -0.205 177.117 177.300 0.036 0.000 1.299 245 P CA 0.105 63.217 63.100 0.020 0.000 0.766 245 P CB 0.753 32.457 31.700 0.006 0.000 1.226 246 N N -1.574 117.138 118.700 0.019 0.000 2.932 246 N HA -0.250 4.490 4.740 0.000 0.000 0.227 246 N C 0.419 175.948 175.510 0.032 0.000 0.854 246 N CA 1.433 54.498 53.050 0.024 0.000 1.064 246 N CB -2.139 36.366 38.487 0.029 0.000 1.029 246 N HN 0.701 nan 8.380 nan 0.000 0.619 247 N N 0.913 119.634 118.700 0.035 0.000 2.740 247 N HA -0.203 4.537 4.740 0.000 0.000 0.248 247 N C 0.335 175.867 175.510 0.036 0.000 1.062 247 N CA 1.400 54.466 53.050 0.027 0.000 0.704 247 N CB -0.635 37.861 38.487 0.014 0.000 0.968 247 N HN 0.652 nan 8.380 nan 0.000 0.547 248 E N -0.315 119.928 120.200 0.072 0.000 2.107 248 E HA 0.009 4.359 4.350 0.000 0.000 0.191 248 E C 0.612 177.231 176.600 0.032 0.000 0.982 248 E CA 0.608 57.056 56.400 0.081 0.000 0.809 248 E CB 0.201 30.005 29.700 0.173 0.000 0.756 248 E HN 0.433 nan 8.360 nan 0.000 0.459 249 L N 2.035 123.248 121.223 -0.017 0.000 2.326 249 L HA 0.339 4.679 4.340 0.000 0.000 0.278 249 L C -0.197 176.635 176.870 -0.064 0.000 1.092 249 L CA -0.289 54.484 54.840 -0.111 0.000 0.810 249 L CB 0.719 42.620 42.059 -0.265 0.000 1.153 249 L HN 0.023 nan 8.230 nan 0.000 0.439 250 L N 3.630 124.819 121.223 -0.057 0.000 2.333 250 L HA 0.563 4.903 4.340 0.000 0.000 0.263 250 L C -2.397 174.451 176.870 -0.036 0.000 1.014 250 L CA -2.141 52.681 54.840 -0.031 0.000 0.820 250 L CB 2.452 44.505 42.059 -0.010 0.000 1.352 250 L HN 0.306 nan 8.230 nan 0.000 0.421 251 P HA 0.148 nan 4.420 nan 0.000 0.268 251 P C 0.564 177.842 177.300 -0.037 0.000 1.205 251 P CA 0.613 63.696 63.100 -0.027 0.000 0.771 251 P CB 0.745 32.440 31.700 -0.009 0.000 0.858 252 G N 1.250 110.003 108.800 -0.079 0.000 2.194 252 G HA2 -0.240 3.720 3.960 0.000 0.000 0.236 252 G HA3 -0.240 3.720 3.960 0.000 0.000 0.236 252 G C 0.149 174.990 174.900 -0.099 0.000 0.987 252 G CA -0.347 44.693 45.100 -0.101 0.000 0.635 252 G HN 0.438 nan 8.290 nan 0.000 0.520 253 M N 0.594 120.153 119.600 -0.068 0.000 2.228 253 M HA 0.491 4.971 4.480 0.000 0.000 0.351 253 M C -0.306 175.959 176.300 -0.058 0.000 1.233 253 M CA 0.077 55.390 55.300 0.022 0.000 1.129 253 M CB 0.288 32.870 32.600 -0.029 0.000 1.604 253 M HN 0.036 nan 8.290 nan 0.000 0.457 254 F N 3.310 123.203 119.950 -0.096 0.000 2.368 254 F HA 0.390 4.917 4.527 0.000 0.000 0.362 254 F C 0.405 176.086 175.800 -0.197 0.000 1.137 254 F CA -0.793 57.127 58.000 -0.134 0.000 1.161 254 F CB -0.032 38.902 39.000 -0.109 0.000 1.265 254 F HN 0.307 nan 8.300 nan 0.000 0.530 255 V N 0.062 119.895 119.914 -0.135 0.000 3.302 255 V HA 0.649 4.769 4.120 0.000 0.000 0.304 255 V C -0.756 175.113 176.094 -0.374 0.000 1.209 255 V CA -0.693 61.489 62.300 -0.198 0.000 1.032 255 V CB 2.235 33.952 31.823 -0.175 0.000 1.219 255 V HN 0.542 nan 8.190 nan 0.000 0.469 256 H N 0.249 119.314 119.070 -0.008 0.000 2.934 256 H HA 0.746 5.302 4.556 0.000 0.000 0.340 256 H C -0.197 175.150 175.328 0.030 0.000 1.008 256 H CA 0.238 56.298 56.048 0.021 0.000 1.317 256 H CB 1.646 31.427 29.762 0.032 0.000 1.670 256 H HN 1.153 nan 8.280 nan 0.000 0.516 257 A N 3.255 126.187 122.820 0.188 0.000 2.302 257 A HA 0.509 4.829 4.320 0.000 0.000 0.285 257 A C -0.180 177.512 177.584 0.180 0.000 1.105 257 A CA -0.485 51.675 52.037 0.206 0.000 0.816 257 A CB 0.780 19.905 19.000 0.209 0.000 1.067 257 A HN 0.726 nan 8.150 nan 0.000 0.489 258 Q N 0.478 120.383 119.800 0.175 0.000 2.356 258 Q HA 0.718 5.058 4.340 0.000 0.000 0.270 258 Q C -1.228 174.839 176.000 0.112 0.000 1.058 258 Q CA -0.333 55.546 55.803 0.126 0.000 0.802 258 Q CB 2.438 31.242 28.738 0.110 0.000 1.303 258 Q HN 0.700 nan 8.270 nan 0.000 0.444 259 L N 0.000 121.279 121.223 0.093 0.000 2.949 259 L HA 0.000 4.340 4.340 0.000 0.000 0.249 259 L CA 0.000 54.892 54.840 0.087 0.000 0.813 259 L CB 0.000 42.123 42.059 0.106 0.000 0.961 259 L HN 0.000 nan 8.230 nan 0.000 0.502