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 1hki_1_A DATA FIRST_RESID 22 DATA SEQUENCE AKLVcYFTNW AQYRQGEARF LPKDLDPSLc THLIYAFAGM TNHQLSTTEW DATA SEQUENCE NDETLYQEFN GLKKMNPKLK TLLAIGGWNF GTQKFTDMVA TANNRQTFVN DATA SEQUENCE SAIRFLRKYS FDGLDLDWEY PGSQGSPAVD KERFTTLVQD LANAFQQEAQ DATA SEQUENCE TSGKERLLLS AAVPAGQTYV DAGYEVDKIA QNLDFVNLMA YDFHGSWEKV DATA SEQUENCE TGHNSPLYKR QEQSGAAASL NVDAAVQQWL QKGTPASKLI LGMPTYGRSF DATA SEQUENCE TLASSSDTRV GAPATGSGTP GPFTKEGGML AYYEVcSWKG ATKQRIQDQK DATA SEQUENCE VPYIFRDNQW VGFDDVESFK TKVSYLKQKG LGGAMVWALD LDDFAGFScN DATA SEQUENCE QGRYPLIQTL RQELS 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 22 A HA 0.000 nan 4.320 nan 0.000 0.244 22 A C 0.000 177.559 177.584 -0.041 0.000 1.274 22 A CA 0.000 52.015 52.037 -0.037 0.000 0.836 22 A CB 0.000 18.976 19.000 -0.040 0.000 0.831 23 K N 0.086 120.446 120.400 -0.067 0.000 2.205 23 K HA 0.551 4.872 4.320 0.000 0.000 0.279 23 K C -1.239 175.315 176.600 -0.076 0.000 1.027 23 K CA -0.530 55.712 56.287 -0.076 0.000 0.932 23 K CB 1.500 33.846 32.500 -0.258 0.000 1.032 23 K HN 0.458 nan 8.250 nan 0.000 0.466 24 L N 4.176 125.380 121.223 -0.032 0.000 2.388 24 L HA 0.280 4.620 4.340 0.000 0.000 0.267 24 L C -1.359 175.496 176.870 -0.026 0.000 0.995 24 L CA -0.662 54.152 54.840 -0.044 0.000 0.864 24 L CB 1.507 43.538 42.059 -0.046 0.000 1.216 24 L HN 0.292 nan 8.230 nan 0.000 0.430 25 V N 4.443 124.325 119.914 -0.053 0.000 2.350 25 V HA 0.445 4.565 4.120 0.000 0.000 0.276 25 V C -0.113 175.956 176.094 -0.041 0.000 1.028 25 V CA -0.397 61.868 62.300 -0.058 0.000 0.860 25 V CB 0.980 32.738 31.823 -0.108 0.000 0.990 25 V HN 0.838 nan 8.190 nan 0.000 0.453 26 c N 4.977 123.538 118.600 -0.065 0.000 2.417 26 c HA 0.647 5.218 4.570 0.000 0.000 0.324 26 c C -0.362 173.677 174.090 -0.084 0.000 1.240 26 c CA -1.166 55.143 56.329 -0.033 0.000 1.632 26 c CB 0.632 43.120 42.510 -0.036 0.000 2.241 26 c HN 0.755 nan 8.230 nan 0.000 0.499 27 Y N 1.507 121.800 120.300 -0.012 0.000 2.323 27 Y HA 0.516 5.066 4.550 0.000 0.000 0.331 27 Y C 0.019 175.736 175.900 -0.306 0.000 1.092 27 Y CA -0.291 57.731 58.100 -0.130 0.000 1.150 27 Y CB 0.790 39.073 38.460 -0.295 0.000 1.200 27 Y HN 0.707 nan 8.280 nan 0.000 0.472 28 F N 3.151 122.953 119.950 -0.247 0.000 2.425 28 F HA 0.653 5.181 4.527 0.000 0.000 0.331 28 F C -0.170 175.171 175.800 -0.766 0.000 1.085 28 F CA -0.568 57.146 58.000 -0.477 0.000 1.028 28 F CB 1.297 40.205 39.000 -0.154 0.000 1.177 28 F HN 0.470 nan 8.300 nan 0.000 0.487 29 T N 1.609 115.149 114.554 -1.691 0.000 2.863 29 T HA 0.266 4.616 4.350 0.000 0.000 0.285 29 T C -0.035 173.598 174.700 -1.779 0.000 1.009 29 T CA -0.877 60.161 62.100 -1.771 0.000 0.989 29 T CB 1.320 68.730 68.868 -2.431 0.000 1.004 29 T HN 0.689 nan 8.240 nan 0.000 0.455 30 N N 0.803 118.943 118.700 -0.934 0.000 2.313 30 N HA 0.074 4.814 4.740 0.000 0.000 0.207 30 N C 0.575 176.028 175.510 -0.095 0.000 1.141 30 N CA -0.678 52.100 53.050 -0.452 0.000 0.830 30 N CB -0.454 38.042 38.487 0.015 0.000 1.008 30 N HN 0.976 nan 8.380 nan 0.000 0.481 31 W N -2.487 118.706 121.300 -0.179 0.000 2.975 31 W HA 0.629 5.289 4.660 0.000 0.000 0.316 31 W C 1.340 177.835 176.519 -0.040 0.000 1.131 31 W CA -0.114 57.254 57.345 0.038 0.000 1.624 31 W CB -0.107 29.449 29.460 0.160 0.000 1.038 31 W HN 0.057 nan 8.180 nan 0.000 0.571 32 A N 2.022 124.555 122.820 -0.478 0.000 2.121 32 A HA -0.224 4.096 4.320 0.000 0.000 0.218 32 A C 2.114 179.606 177.584 -0.153 0.000 1.154 32 A CA 1.727 53.561 52.037 -0.338 0.000 0.679 32 A CB -0.711 17.914 19.000 -0.625 0.000 0.795 32 A HN 0.654 nan 8.150 nan 0.000 0.458 33 Q N -1.914 117.721 119.800 -0.274 0.000 2.297 33 Q HA -0.136 4.204 4.340 0.000 0.000 0.204 33 Q C 0.862 176.726 176.000 -0.227 0.000 0.962 33 Q CA 1.366 57.004 55.803 -0.275 0.000 0.879 33 Q CB -0.535 27.951 28.738 -0.420 0.000 0.947 33 Q HN 0.667 nan 8.270 nan 0.000 0.462 34 Y N 1.121 121.519 120.300 0.163 0.000 2.490 34 Y HA 0.251 4.801 4.550 0.000 0.000 0.281 34 Y C 0.446 176.449 175.900 0.173 0.000 1.174 34 Y CA -0.435 57.772 58.100 0.178 0.000 1.295 34 Y CB 0.157 38.737 38.460 0.200 0.000 1.062 34 Y HN -0.023 nan 8.280 nan 0.000 0.522 35 R N 1.264 121.925 120.500 0.268 0.000 2.539 35 R HA 0.133 4.474 4.340 0.000 0.000 0.275 35 R C 0.148 176.596 176.300 0.247 0.000 1.077 35 R CA -0.367 55.901 56.100 0.280 0.000 1.097 35 R CB 0.602 31.078 30.300 0.293 0.000 1.018 35 R HN 0.131 nan 8.270 nan 0.000 0.483 36 Q N 0.646 120.609 119.800 0.272 0.000 2.312 36 Q HA 0.243 4.584 4.340 0.000 0.000 0.236 36 Q C 0.975 177.129 176.000 0.256 0.000 0.965 36 Q CA 0.302 56.235 55.803 0.217 0.000 0.894 36 Q CB 1.196 30.024 28.738 0.151 0.000 1.225 36 Q HN 0.860 nan 8.270 nan 0.000 0.478 37 G N 2.068 110.956 108.800 0.146 0.000 2.581 37 G HA2 -0.341 3.620 3.960 0.000 0.000 0.291 37 G HA3 -0.341 3.620 3.960 0.000 0.000 0.291 37 G C 0.578 175.425 174.900 -0.087 0.000 1.277 37 G CA 0.273 45.423 45.100 0.084 0.000 0.959 37 G HN 0.633 nan 8.290 nan 0.000 0.554 38 E N 0.636 120.658 120.200 -0.297 0.000 2.501 38 E HA 0.034 4.384 4.350 0.000 0.000 0.203 38 E C 2.483 178.332 176.600 -1.252 0.000 1.072 38 E CA 1.424 57.307 56.400 -0.861 0.000 0.885 38 E CB -0.618 28.379 29.700 -1.172 0.000 0.813 38 E HN 0.877 nan 8.360 nan 0.000 0.556 39 A N 0.380 122.828 122.820 -0.621 0.000 2.195 39 A HA 0.042 4.362 4.320 0.000 0.000 0.210 39 A C 1.400 179.071 177.584 0.144 0.000 1.165 39 A CA -0.238 51.641 52.037 -0.262 0.000 0.806 39 A CB -0.057 18.906 19.000 -0.062 0.000 0.847 39 A HN 0.040 nan 8.150 nan 0.000 0.482 40 R N -0.201 120.344 120.500 0.075 0.000 2.484 40 R HA 0.208 4.549 4.340 0.000 0.000 0.293 40 R C -1.356 174.995 176.300 0.085 0.000 1.023 40 R CA 0.182 56.337 56.100 0.093 0.000 1.037 40 R CB -0.072 30.262 30.300 0.056 0.000 0.951 40 R HN 0.191 nan 8.270 nan 0.000 0.418 41 F N 5.889 125.734 119.950 -0.175 0.000 2.507 41 F HA 0.498 5.025 4.527 0.001 0.000 0.325 41 F C -1.400 174.284 175.800 -0.194 0.000 1.116 41 F CA -0.810 56.984 58.000 -0.343 0.000 0.930 41 F CB 1.045 39.626 39.000 -0.699 0.000 1.146 41 F HN 0.363 nan 8.300 nan 0.000 0.447 42 L N 6.849 128.021 121.223 -0.086 0.000 2.359 42 L HA 0.494 4.834 4.340 0.000 0.000 0.256 42 L C -1.827 175.092 176.870 0.082 0.000 1.026 42 L CA -2.065 52.856 54.840 0.134 0.000 0.828 42 L CB 2.417 44.482 42.059 0.010 0.000 1.406 42 L HN 0.313 nan 8.230 nan 0.000 0.413 43 P HA -0.242 nan 4.420 nan 0.000 0.218 43 P C 0.939 178.205 177.300 -0.058 0.000 1.152 43 P CA 1.593 64.711 63.100 0.029 0.000 0.857 43 P CB -0.001 31.697 31.700 -0.002 0.000 0.787 44 K N -0.952 119.396 120.400 -0.086 0.000 2.360 44 K HA -0.149 4.171 4.320 0.000 0.000 0.201 44 K C 1.069 177.579 176.600 -0.150 0.000 1.046 44 K CA 1.539 57.768 56.287 -0.097 0.000 0.940 44 K CB -0.716 31.739 32.500 -0.075 0.000 0.748 44 K HN 0.173 nan 8.250 nan 0.000 0.465 45 D N 1.113 121.308 120.400 -0.342 0.000 2.355 45 D HA 0.053 4.693 4.640 0.000 0.000 0.218 45 D C 0.549 176.767 176.300 -0.137 0.000 1.004 45 D CA 0.336 54.063 54.000 -0.456 0.000 0.880 45 D CB 0.116 40.135 40.800 -1.302 0.000 0.911 45 D HN 0.227 nan 8.370 nan 0.000 0.528 46 L N 1.368 122.581 121.223 -0.016 0.000 2.397 46 L HA 0.101 4.442 4.340 0.000 0.000 0.271 46 L C 0.596 177.520 176.870 0.090 0.000 1.148 46 L CA -0.240 54.697 54.840 0.160 0.000 0.825 46 L CB 0.704 42.798 42.059 0.059 0.000 1.117 46 L HN -0.187 nan 8.230 nan 0.000 0.456 47 D N 3.704 124.145 120.400 0.069 0.000 2.329 47 D HA 0.232 4.872 4.640 0.000 0.000 0.232 47 D C -1.851 174.401 176.300 -0.080 0.000 1.088 47 D CA -2.032 51.975 54.000 0.012 0.000 0.835 47 D CB 2.051 42.858 40.800 0.012 0.000 1.078 47 D HN 0.165 nan 8.370 nan 0.000 0.495 48 P HA -0.116 nan 4.420 nan 0.000 0.216 48 P C 1.165 178.391 177.300 -0.123 0.000 1.150 48 P CA 1.098 64.124 63.100 -0.124 0.000 0.837 48 P CB 0.208 31.846 31.700 -0.104 0.000 0.786 49 S N -1.841 113.804 115.700 -0.093 0.000 2.558 49 S HA 0.018 4.488 4.470 0.000 0.000 0.217 49 S C 1.741 176.285 174.600 -0.093 0.000 0.975 49 S CA -0.013 58.135 58.200 -0.086 0.000 0.912 49 S CB -1.166 61.998 63.200 -0.059 0.000 0.776 49 S HN -0.076 nan 8.310 nan 0.000 0.526 50 L N 1.892 123.046 121.223 -0.115 0.000 1.989 50 L HA 0.087 4.427 4.340 0.000 0.000 0.211 50 L C 0.928 177.724 176.870 -0.125 0.000 1.071 50 L CA 1.238 55.996 54.840 -0.137 0.000 0.749 50 L CB -0.687 41.221 42.059 -0.252 0.000 0.890 50 L HN 0.512 nan 8.230 nan 0.000 0.431 51 c N -2.693 115.825 118.600 -0.137 0.000 2.668 51 c HA 0.504 5.074 4.570 0.000 0.000 0.355 51 c C 1.910 175.924 174.090 -0.127 0.000 1.277 51 c CA -0.054 56.209 56.329 -0.110 0.000 1.787 51 c CB 1.219 43.670 42.510 -0.099 0.000 2.233 51 c HN 0.558 nan 8.230 nan 0.000 0.495 52 T N -2.250 112.237 114.554 -0.112 0.000 3.031 52 T HA 0.092 4.442 4.350 0.000 0.000 0.254 52 T C 0.120 174.549 174.700 -0.453 0.000 1.060 52 T CA 0.991 62.953 62.100 -0.229 0.000 1.135 52 T CB -0.258 68.533 68.868 -0.127 0.000 0.896 52 T HN 0.800 nan 8.240 nan 0.000 0.472 53 H N -0.147 118.850 119.070 -0.123 0.000 2.782 53 H HA 0.639 5.195 4.556 0.000 0.000 0.347 53 H C -1.239 174.043 175.328 -0.076 0.000 1.038 53 H CA -0.732 55.266 56.048 -0.083 0.000 1.255 53 H CB 1.585 31.292 29.762 -0.092 0.000 1.623 53 H HN 0.109 nan 8.280 nan 0.000 0.525 54 L N 4.587 125.842 121.223 0.054 0.000 2.305 54 L HA 0.486 4.827 4.340 0.000 0.000 0.284 54 L C -0.531 176.545 176.870 0.343 0.000 1.013 54 L CA -0.500 54.380 54.840 0.068 0.000 0.819 54 L CB 1.163 43.077 42.059 -0.243 0.000 1.227 54 L HN 0.517 nan 8.230 nan 0.000 0.417 55 I N 3.083 123.786 120.570 0.221 0.000 2.354 55 I HA 0.196 4.366 4.170 0.000 0.000 0.292 55 I C -0.838 175.473 176.117 0.323 0.000 0.989 55 I CA -0.722 60.705 61.300 0.211 0.000 1.188 55 I CB 1.643 39.483 38.000 -0.267 0.000 1.342 55 I HN 0.433 nan 8.210 nan 0.000 0.457 56 Y N 6.188 126.545 120.300 0.096 0.000 2.425 56 Y HA 0.546 5.097 4.550 0.001 0.000 0.347 56 Y C 0.119 175.998 175.900 -0.035 0.000 0.976 56 Y CA -0.698 57.325 58.100 -0.128 0.000 1.190 56 Y CB 0.777 38.950 38.460 -0.479 0.000 1.136 56 Y HN 0.598 nan 8.280 nan 0.000 0.517 57 A N 6.712 129.455 122.820 -0.128 0.000 2.303 57 A HA 0.756 5.076 4.320 0.000 0.000 0.320 57 A C -1.602 175.973 177.584 -0.016 0.000 1.192 57 A CA -0.323 51.463 52.037 -0.417 0.000 0.821 57 A CB 0.237 18.602 19.000 -1.059 0.000 1.188 57 A HN 0.645 nan 8.150 nan 0.000 0.492 58 F N 0.484 120.707 119.950 0.456 0.000 2.650 58 F HA 0.741 5.268 4.527 0.000 0.000 0.320 58 F C 0.452 176.427 175.800 0.292 0.000 1.091 58 F CA -0.270 57.946 58.000 0.359 0.000 0.962 58 F CB 2.282 41.444 39.000 0.269 0.000 1.363 58 F HN 0.734 nan 8.300 nan 0.000 0.482 59 A N 0.273 123.337 122.820 0.406 0.000 2.356 59 A HA 0.869 5.189 4.320 0.000 0.000 0.323 59 A C -0.218 177.368 177.584 0.003 0.000 1.119 59 A CA -0.047 52.108 52.037 0.198 0.000 0.790 59 A CB 1.066 20.125 19.000 0.099 0.000 1.273 59 A HN 0.946 nan 8.150 nan 0.000 0.452 60 G N -0.270 108.522 108.800 -0.013 0.000 2.990 60 G HA2 0.614 4.574 3.960 0.000 0.000 0.208 60 G HA3 0.614 4.574 3.960 0.000 0.000 0.208 60 G C -0.660 174.225 174.900 -0.026 0.000 1.334 60 G CA -0.647 44.423 45.100 -0.051 0.000 1.024 60 G HN 0.691 nan 8.290 nan 0.000 0.574 61 M N -0.234 119.430 119.600 0.105 0.000 2.530 61 M HA 0.540 5.020 4.480 0.000 0.000 0.307 61 M C -1.411 174.899 176.300 0.017 0.000 1.161 61 M CA -0.467 54.862 55.300 0.048 0.000 0.903 61 M CB 2.709 35.318 32.600 0.014 0.000 1.711 61 M HN 0.407 nan 8.290 nan 0.000 0.451 62 T N 3.114 117.668 114.554 -0.000 0.000 3.160 62 T HA 0.301 4.651 4.350 0.000 0.000 0.344 62 T C -0.773 173.893 174.700 -0.056 0.000 0.981 62 T CA -0.475 61.609 62.100 -0.026 0.000 1.170 62 T CB 0.079 68.942 68.868 -0.009 0.000 1.016 62 T HN 0.832 nan 8.240 nan 0.000 0.492 63 N N 3.196 121.821 118.700 -0.125 0.000 2.806 63 N HA -0.142 4.598 4.740 0.000 0.000 0.248 63 N C 0.169 175.520 175.510 -0.265 0.000 1.081 63 N CA 1.096 53.957 53.050 -0.315 0.000 0.680 63 N CB -1.779 36.578 38.487 -0.217 0.000 0.941 63 N HN 1.127 nan 8.380 nan 0.000 0.554 64 H N -2.922 116.139 119.070 -0.015 0.000 3.047 64 H HA -0.250 4.307 4.556 0.000 0.000 0.263 64 H C 0.214 175.645 175.328 0.171 0.000 1.168 64 H CA 1.393 57.455 56.048 0.022 0.000 1.152 64 H CB -1.038 28.740 29.762 0.027 0.000 1.278 64 H HN 0.574 nan 8.280 nan 0.000 0.339 65 Q N 0.154 120.080 119.800 0.209 0.000 2.416 65 Q HA 0.533 4.874 4.340 0.000 0.000 0.279 65 Q C -0.563 175.493 176.000 0.093 0.000 1.101 65 Q CA -1.337 54.569 55.803 0.172 0.000 0.830 65 Q CB 2.293 31.064 28.738 0.054 0.000 1.402 65 Q HN 0.090 nan 8.270 nan 0.000 0.445 66 L N 1.545 122.702 121.223 -0.111 0.000 2.367 66 L HA 0.345 4.685 4.340 0.000 0.000 0.275 66 L C -0.800 175.698 176.870 -0.621 0.000 1.129 66 L CA 0.862 55.484 54.840 -0.363 0.000 0.839 66 L CB 0.702 42.375 42.059 -0.644 0.000 1.133 66 L HN 0.747 nan 8.230 nan 0.000 0.453 67 S N 1.015 116.460 115.700 -0.426 0.000 2.579 67 S HA 0.693 5.164 4.470 0.000 0.000 0.272 67 S C -0.352 174.238 174.600 -0.016 0.000 1.141 67 S CA -0.389 57.675 58.200 -0.227 0.000 0.843 67 S CB 1.123 64.294 63.200 -0.049 0.000 1.122 67 S HN 0.810 nan 8.310 nan 0.000 0.468 68 T N -1.138 113.498 114.554 0.137 0.000 2.828 68 T HA 0.517 4.867 4.350 0.000 0.000 0.290 68 T C 1.083 175.862 174.700 0.130 0.000 1.019 68 T CA 0.298 62.489 62.100 0.152 0.000 1.031 68 T CB 0.737 69.636 68.868 0.052 0.000 1.001 68 T HN 1.239 nan 8.240 nan 0.000 0.531 69 T N -2.905 111.745 114.554 0.161 0.000 3.004 69 T HA 0.315 4.665 4.350 0.000 0.000 0.266 69 T C -0.020 174.798 174.700 0.196 0.000 0.986 69 T CA -0.439 61.771 62.100 0.183 0.000 0.902 69 T CB 0.276 69.286 68.868 0.237 0.000 1.118 69 T HN 0.584 nan 8.240 nan 0.000 0.522 70 E N 1.168 121.458 120.200 0.150 0.000 2.292 70 E HA 0.207 4.557 4.350 0.000 0.000 0.272 70 E C 0.433 177.049 176.600 0.027 0.000 0.881 70 E CA -0.826 55.670 56.400 0.159 0.000 0.754 70 E CB 1.162 30.955 29.700 0.156 0.000 1.201 70 E HN 0.381 nan 8.360 nan 0.000 0.425 71 W N 4.031 125.405 121.300 0.124 0.000 2.337 71 W HA -0.202 4.459 4.660 0.000 0.000 0.272 71 W C 0.332 176.882 176.519 0.052 0.000 1.203 71 W CA 1.456 58.851 57.345 0.083 0.000 1.165 71 W CB -0.604 28.914 29.460 0.096 0.000 1.133 71 W HN 0.379 nan 8.180 nan 0.000 0.571 72 N N 0.002 118.097 118.700 -1.008 0.000 2.291 72 N HA -0.030 4.710 4.740 0.000 0.000 0.244 72 N C 0.466 175.623 175.510 -0.588 0.000 1.216 72 N CA -0.020 52.427 53.050 -1.005 0.000 0.879 72 N CB -0.721 36.638 38.487 -1.880 0.000 1.167 72 N HN -0.145 nan 8.380 nan 0.000 0.515 73 D N 1.715 121.816 120.400 -0.497 0.000 2.123 73 D HA -0.148 4.493 4.640 0.000 0.000 0.196 73 D C 1.180 176.744 176.300 -1.227 0.000 0.992 73 D CA 1.234 54.808 54.000 -0.710 0.000 0.833 73 D CB 0.240 40.645 40.800 -0.660 0.000 0.954 73 D HN 0.530 nan 8.370 nan 0.000 0.455 74 E N -0.340 119.337 120.200 -0.871 0.000 2.204 74 E HA -0.087 4.264 4.350 0.000 0.000 0.194 74 E C 1.922 178.354 176.600 -0.280 0.000 0.989 74 E CA 0.963 56.968 56.400 -0.657 0.000 0.824 74 E CB 0.071 29.583 29.700 -0.314 0.000 0.756 74 E HN 0.162 nan 8.360 nan 0.000 0.477 75 T N 0.934 115.339 114.554 -0.249 0.000 2.851 75 T HA -0.065 4.285 4.350 0.000 0.000 0.262 75 T C 1.646 176.294 174.700 -0.087 0.000 1.043 75 T CA 0.481 62.505 62.100 -0.126 0.000 1.140 75 T CB -0.033 68.753 68.868 -0.136 0.000 0.872 75 T HN -0.024 nan 8.240 nan 0.000 0.446 76 L N 0.519 121.664 121.223 -0.130 0.000 2.046 76 L HA -0.045 4.295 4.340 0.000 0.000 0.208 76 L C 2.235 179.198 176.870 0.154 0.000 1.077 76 L CA 1.564 56.425 54.840 0.036 0.000 0.747 76 L CB -1.356 40.791 42.059 0.147 0.000 0.896 76 L HN 0.276 nan 8.230 nan 0.000 0.432 77 Y N -0.043 120.176 120.300 -0.135 0.000 2.114 77 Y HA -0.304 4.247 4.550 0.001 0.000 0.282 77 Y C 2.755 178.571 175.900 -0.141 0.000 1.165 77 Y CA 1.215 59.165 58.100 -0.250 0.000 1.148 77 Y CB -1.066 37.179 38.460 -0.357 0.000 0.972 77 Y HN 0.268 nan 8.280 nan 0.000 0.504 78 Q N 0.012 119.866 119.800 0.090 0.000 2.124 78 Q HA -0.148 4.192 4.340 0.000 0.000 0.202 78 Q C 2.158 178.166 176.000 0.013 0.000 0.977 78 Q CA 1.737 57.559 55.803 0.032 0.000 0.850 78 Q CB -0.262 28.494 28.738 0.030 0.000 0.901 78 Q HN 0.560 nan 8.270 nan 0.000 0.429 79 E N -0.961 119.261 120.200 0.037 0.000 2.107 79 E HA -0.131 4.219 4.350 0.000 0.000 0.191 79 E C 1.586 178.199 176.600 0.022 0.000 0.982 79 E CA 0.501 56.910 56.400 0.016 0.000 0.809 79 E CB -0.166 29.545 29.700 0.018 0.000 0.756 79 E HN 0.254 nan 8.360 nan 0.000 0.459 80 F N 2.799 122.683 119.950 -0.111 0.000 2.026 80 F HA -0.202 4.325 4.527 0.000 0.000 0.296 80 F C 1.949 177.647 175.800 -0.169 0.000 1.133 80 F CA 1.584 59.499 58.000 -0.143 0.000 1.188 80 F CB -0.131 38.839 39.000 -0.049 0.000 0.968 80 F HN -0.073 nan 8.300 nan 0.000 0.476 81 N N 0.249 118.941 118.700 -0.013 0.000 2.396 81 N HA -0.068 4.673 4.740 0.000 0.000 0.180 81 N C 1.932 177.353 175.510 -0.148 0.000 1.028 81 N CA 1.052 54.002 53.050 -0.167 0.000 0.893 81 N CB -0.854 37.457 38.487 -0.293 0.000 0.967 81 N HN 0.454 nan 8.380 nan 0.000 0.440 82 G N 0.736 109.473 108.800 -0.106 0.000 2.559 82 G HA2 -0.089 3.871 3.960 0.000 0.000 0.216 82 G HA3 -0.089 3.871 3.960 0.000 0.000 0.216 82 G C 1.560 176.395 174.900 -0.107 0.000 1.126 82 G CA 0.023 45.068 45.100 -0.092 0.000 0.778 82 G HN 0.233 nan 8.290 nan 0.000 0.543 83 L N -0.325 120.809 121.223 -0.148 0.000 2.275 83 L HA 0.026 4.366 4.340 0.000 0.000 0.215 83 L C 2.601 179.382 176.870 -0.149 0.000 1.119 83 L CA 0.752 55.496 54.840 -0.159 0.000 0.790 83 L CB -0.127 41.794 42.059 -0.230 0.000 0.919 83 L HN 0.157 nan 8.230 nan 0.000 0.443 84 K N 0.194 120.503 120.400 -0.152 0.000 2.442 84 K HA -0.134 4.186 4.320 0.000 0.000 0.198 84 K C 1.835 178.374 176.600 -0.101 0.000 1.042 84 K CA 0.774 56.982 56.287 -0.132 0.000 0.958 84 K CB 0.042 32.464 32.500 -0.130 0.000 0.766 84 K HN 0.337 nan 8.250 nan 0.000 0.474 85 K N 0.609 120.954 120.400 -0.091 0.000 2.007 85 K HA -0.009 4.311 4.320 0.000 0.000 0.206 85 K C 2.015 178.574 176.600 -0.068 0.000 1.047 85 K CA 1.322 57.565 56.287 -0.072 0.000 0.937 85 K CB -0.034 32.428 32.500 -0.063 0.000 0.718 85 K HN 0.077 nan 8.250 nan 0.000 0.438 86 M N 0.594 120.151 119.600 -0.073 0.000 2.229 86 M HA -0.091 4.389 4.480 0.000 0.000 0.264 86 M C 0.587 176.844 176.300 -0.071 0.000 1.063 86 M CA 0.865 56.126 55.300 -0.065 0.000 1.114 86 M CB -0.235 32.326 32.600 -0.065 0.000 1.387 86 M HN -0.010 nan 8.290 nan 0.000 0.420 87 N N 0.223 118.871 118.700 -0.087 0.000 2.716 87 N HA 0.245 4.985 4.740 0.000 0.000 0.253 87 N C -2.449 173.002 175.510 -0.099 0.000 1.170 87 N CA -1.964 51.030 53.050 -0.092 0.000 0.807 87 N CB 1.121 39.543 38.487 -0.107 0.000 1.183 87 N HN -0.227 nan 8.380 nan 0.000 0.524 88 P HA -0.054 nan 4.420 nan 0.000 0.225 88 P C 0.835 178.084 177.300 -0.086 0.000 1.148 88 P CA 0.912 63.965 63.100 -0.079 0.000 0.779 88 P CB 0.441 32.103 31.700 -0.063 0.000 0.780 89 K N -1.160 119.183 120.400 -0.095 0.000 2.361 89 K HA 0.094 4.415 4.320 0.000 0.000 0.196 89 K C 0.778 177.287 176.600 -0.152 0.000 1.039 89 K CA -0.175 56.048 56.287 -0.106 0.000 1.001 89 K CB -0.548 31.894 32.500 -0.097 0.000 0.795 89 K HN 0.185 nan 8.250 nan 0.000 0.495 90 L N 2.299 123.425 121.223 -0.162 0.000 2.490 90 L HA 0.033 4.373 4.340 0.000 0.000 0.274 90 L C -0.415 176.335 176.870 -0.200 0.000 1.201 90 L CA 0.561 55.275 54.840 -0.209 0.000 0.869 90 L CB 0.399 42.340 42.059 -0.197 0.000 1.123 90 L HN -0.209 nan 8.230 nan 0.000 0.484 91 K N 3.306 123.550 120.400 -0.260 0.000 2.270 91 K HA 0.522 4.843 4.320 0.000 0.000 0.255 91 K C -0.517 176.096 176.600 0.022 0.000 0.936 91 K CA -0.398 55.819 56.287 -0.117 0.000 0.809 91 K CB 1.686 34.119 32.500 -0.111 0.000 1.131 91 K HN 0.804 nan 8.250 nan 0.000 0.427 92 T N 0.094 114.721 114.554 0.122 0.000 2.856 92 T HA 0.783 5.133 4.350 0.000 0.000 0.283 92 T C -0.342 174.638 174.700 0.467 0.000 1.008 92 T CA -0.799 61.484 62.100 0.305 0.000 0.997 92 T CB 0.925 69.979 68.868 0.311 0.000 0.992 92 T HN 0.198 nan 8.240 nan 0.000 0.454 93 L N 1.980 123.520 121.223 0.527 0.000 2.350 93 L HA 0.725 5.065 4.340 0.000 0.000 0.260 93 L C -1.078 175.876 176.870 0.139 0.000 1.015 93 L CA -1.024 54.025 54.840 0.347 0.000 0.821 93 L CB 2.114 44.324 42.059 0.251 0.000 1.370 93 L HN 0.682 nan 8.230 nan 0.000 0.416 94 L N 1.793 122.833 121.223 -0.305 0.000 2.313 94 L HA 0.885 5.226 4.340 0.000 0.000 0.283 94 L C -0.356 176.481 176.870 -0.055 0.000 1.013 94 L CA -0.354 54.160 54.840 -0.544 0.000 0.816 94 L CB 1.255 42.545 42.059 -1.282 0.000 1.236 94 L HN 0.692 nan 8.230 nan 0.000 0.419 95 A N 6.075 128.986 122.820 0.152 0.000 2.301 95 A HA 0.615 4.935 4.320 0.000 0.000 0.312 95 A C -0.610 177.226 177.584 0.419 0.000 1.182 95 A CA -0.505 51.740 52.037 0.346 0.000 0.826 95 A CB 0.524 19.825 19.000 0.502 0.000 1.134 95 A HN 0.805 nan 8.150 nan 0.000 0.501 96 I N 2.451 123.236 120.570 0.359 0.000 2.378 96 I HA 0.618 4.788 4.170 0.000 0.000 0.291 96 I C 0.654 176.775 176.117 0.008 0.000 0.992 96 I CA 1.091 62.492 61.300 0.167 0.000 1.154 96 I CB 1.196 39.278 38.000 0.137 0.000 1.315 96 I HN 1.167 nan 8.210 nan 0.000 0.448 97 G N 4.608 113.051 108.800 -0.596 0.000 2.713 97 G HA2 0.282 4.243 3.960 0.000 0.000 0.215 97 G HA3 0.282 4.243 3.960 0.000 0.000 0.215 97 G C 0.217 174.436 174.900 -1.135 0.000 1.265 97 G CA -0.157 44.364 45.100 -0.966 0.000 1.204 97 G HN 1.885 nan 8.290 nan 0.000 0.545 98 G N -1.957 106.404 108.800 -0.733 0.000 2.603 98 G HA2 0.091 4.051 3.960 0.000 0.000 0.686 98 G HA3 0.091 4.051 3.960 0.000 0.000 0.686 98 G C 0.742 175.492 174.900 -0.250 0.000 1.286 98 G CA 0.494 45.122 45.100 -0.786 0.000 0.871 98 G HN 1.893 nan 8.290 nan 0.000 0.568 99 W N 0.450 121.554 121.300 -0.328 0.000 2.302 99 W HA -0.156 4.505 4.660 0.000 0.000 0.320 99 W C 1.459 177.844 176.519 -0.223 0.000 1.241 99 W CA 1.849 59.029 57.345 -0.275 0.000 1.264 99 W CB 0.031 29.354 29.460 -0.229 0.000 1.154 99 W HN 0.500 nan 8.180 nan 0.000 0.483 100 N N 0.538 119.065 118.700 -0.288 0.000 2.410 100 N HA 0.016 4.757 4.740 0.000 0.000 0.231 100 N C 0.511 175.882 175.510 -0.232 0.000 1.172 100 N CA 0.287 53.124 53.050 -0.355 0.000 0.849 100 N CB -0.825 37.522 38.487 -0.232 0.000 1.116 100 N HN 0.103 nan 8.380 nan 0.000 0.485 101 F N 0.479 120.184 119.950 -0.408 0.000 2.437 101 F HA 0.370 4.897 4.527 0.000 0.000 0.288 101 F C 1.397 177.009 175.800 -0.314 0.000 1.085 101 F CA 0.861 58.656 58.000 -0.341 0.000 1.430 101 F CB 0.047 38.855 39.000 -0.321 0.000 1.120 101 F HN 0.155 nan 8.300 nan 0.000 0.556 102 G N -0.359 108.222 108.800 -0.365 0.000 2.526 102 G HA2 -0.089 3.872 3.960 0.000 0.000 0.250 102 G HA3 -0.089 3.872 3.960 0.000 0.000 0.250 102 G C 0.255 174.995 174.900 -0.268 0.000 1.289 102 G CA 0.013 44.865 45.100 -0.412 0.000 0.947 102 G HN 0.523 nan 8.290 nan 0.000 0.517 103 T N -2.696 111.718 114.554 -0.234 0.000 2.992 103 T HA 0.259 4.609 4.350 0.000 0.000 0.255 103 T C 1.689 176.284 174.700 -0.174 0.000 0.938 103 T CA 1.229 63.282 62.100 -0.078 0.000 0.895 103 T CB 0.284 69.228 68.868 0.127 0.000 1.221 103 T HN 0.825 nan 8.240 nan 0.000 0.512 104 Q N 2.817 122.479 119.800 -0.232 0.000 1.978 104 Q HA -0.171 4.169 4.340 0.000 0.000 0.211 104 Q C 1.954 177.793 176.000 -0.270 0.000 1.013 104 Q CA 2.205 57.879 55.803 -0.215 0.000 0.869 104 Q CB -0.490 28.110 28.738 -0.231 0.000 0.953 104 Q HN 0.534 nan 8.270 nan 0.000 0.415 105 K N -1.082 119.077 120.400 -0.402 0.000 2.173 105 K HA -0.183 4.138 4.320 0.000 0.000 0.207 105 K C 1.942 178.256 176.600 -0.476 0.000 1.046 105 K CA 1.449 57.482 56.287 -0.423 0.000 0.929 105 K CB -0.293 31.872 32.500 -0.558 0.000 0.720 105 K HN 0.181 nan 8.250 nan 0.000 0.453 106 F N 0.611 120.195 119.950 -0.610 0.000 2.118 106 F HA -0.098 4.429 4.527 0.000 0.000 0.293 106 F C 2.587 177.907 175.800 -0.801 0.000 1.102 106 F CA 1.047 58.425 58.000 -1.037 0.000 1.247 106 F CB -0.816 36.859 39.000 -2.208 0.000 1.017 106 F HN -0.100 nan 8.300 nan 0.000 0.475 107 T N -0.529 113.877 114.554 -0.247 0.000 2.759 107 T HA -0.229 4.121 4.350 0.000 0.000 0.269 107 T C 1.804 176.484 174.700 -0.034 0.000 1.042 107 T CA 1.751 63.892 62.100 0.069 0.000 1.140 107 T CB -0.329 68.605 68.868 0.111 0.000 0.864 107 T HN 0.276 nan 8.240 nan 0.000 0.455 108 D N 0.370 120.688 120.400 -0.137 0.000 2.137 108 D HA -0.045 4.595 4.640 0.000 0.000 0.202 108 D C 2.122 178.257 176.300 -0.277 0.000 0.970 108 D CA 0.655 54.554 54.000 -0.168 0.000 0.837 108 D CB -0.159 40.547 40.800 -0.156 0.000 0.981 108 D HN 0.220 nan 8.370 nan 0.000 0.475 109 M N 1.401 120.805 119.600 -0.327 0.000 2.296 109 M HA -0.095 4.385 4.480 0.000 0.000 0.265 109 M C 1.669 177.839 176.300 -0.217 0.000 1.064 109 M CA 1.039 56.109 55.300 -0.384 0.000 1.109 109 M CB -0.233 32.133 32.600 -0.391 0.000 1.396 109 M HN 0.019 nan 8.290 nan 0.000 0.430 110 V N -2.242 117.608 119.914 -0.107 0.000 3.647 110 V HA 0.343 4.463 4.120 0.000 0.000 0.279 110 V C 2.013 178.117 176.094 0.017 0.000 1.314 110 V CA 0.716 63.024 62.300 0.014 0.000 1.125 110 V CB -1.422 30.505 31.823 0.173 0.000 0.907 110 V HN 0.319 nan 8.190 nan 0.000 0.434 111 A N 1.734 124.533 122.820 -0.035 0.000 1.929 111 A HA 0.147 4.467 4.320 0.000 0.000 0.216 111 A C 1.537 179.108 177.584 -0.022 0.000 1.176 111 A CA 1.657 53.681 52.037 -0.021 0.000 0.628 111 A CB -0.533 18.441 19.000 -0.044 0.000 0.816 111 A HN 0.847 nan 8.150 nan 0.000 0.444 112 T N -5.024 109.504 114.554 -0.043 0.000 2.863 112 T HA 0.645 4.996 4.350 0.000 0.000 0.285 112 T C 0.826 175.523 174.700 -0.004 0.000 1.009 112 T CA -0.068 62.020 62.100 -0.020 0.000 0.989 112 T CB 1.755 70.611 68.868 -0.019 0.000 1.004 112 T HN 0.600 nan 8.240 nan 0.000 0.455 113 A N 2.479 125.306 122.820 0.012 0.000 1.997 113 A HA -0.188 4.132 4.320 0.000 0.000 0.221 113 A C 2.285 179.889 177.584 0.034 0.000 1.172 113 A CA 1.960 54.011 52.037 0.023 0.000 0.645 113 A CB -1.105 17.909 19.000 0.022 0.000 0.813 113 A HN 0.958 nan 8.150 nan 0.000 0.454 114 N N -0.022 118.697 118.700 0.032 0.000 2.058 114 N HA -0.176 4.564 4.740 0.000 0.000 0.191 114 N C 1.644 177.196 175.510 0.071 0.000 1.037 114 N CA 1.865 54.945 53.050 0.050 0.000 0.848 114 N CB -0.360 38.158 38.487 0.051 0.000 1.021 114 N HN 0.734 nan 8.380 nan 0.000 0.422 115 N N 0.278 119.002 118.700 0.039 0.000 2.084 115 N HA -0.091 4.650 4.740 0.000 0.000 0.190 115 N C 1.952 177.514 175.510 0.088 0.000 1.030 115 N CA 0.782 53.850 53.050 0.029 0.000 0.849 115 N CB -0.005 38.328 38.487 -0.256 0.000 1.012 115 N HN 0.247 nan 8.380 nan 0.000 0.423 116 R N 1.141 121.677 120.500 0.060 0.000 2.094 116 R HA -0.215 4.126 4.340 0.000 0.000 0.239 116 R C 2.335 178.727 176.300 0.154 0.000 1.137 116 R CA 1.431 57.602 56.100 0.119 0.000 0.943 116 R CB -0.491 29.854 30.300 0.075 0.000 0.850 116 R HN 0.397 nan 8.270 nan 0.000 0.433 117 Q N 0.020 119.880 119.800 0.101 0.000 2.181 117 Q HA -0.153 4.188 4.340 0.000 0.000 0.205 117 Q C 1.455 177.516 176.000 0.101 0.000 0.980 117 Q CA 1.799 57.654 55.803 0.086 0.000 0.862 117 Q CB 0.103 28.879 28.738 0.063 0.000 0.905 117 Q HN 0.260 nan 8.270 nan 0.000 0.429 118 T N -0.029 114.604 114.554 0.131 0.000 2.937 118 T HA -0.064 4.286 4.350 0.000 0.000 0.260 118 T C 1.086 175.884 174.700 0.162 0.000 1.051 118 T CA 0.757 62.940 62.100 0.138 0.000 1.141 118 T CB -0.247 68.718 68.868 0.161 0.000 0.879 118 T HN 0.340 nan 8.240 nan 0.000 0.459 119 F N 2.122 122.109 119.950 0.062 0.000 2.075 119 F HA -0.101 4.426 4.527 0.000 0.000 0.297 119 F C 2.215 178.053 175.800 0.062 0.000 1.113 119 F CA 0.831 58.863 58.000 0.053 0.000 1.218 119 F CB -0.838 38.187 39.000 0.042 0.000 0.984 119 F HN -0.111 nan 8.300 nan 0.000 0.472 120 V N 1.118 121.041 119.914 0.015 0.000 2.278 120 V HA -0.399 3.721 4.120 0.000 0.000 0.251 120 V C 2.187 178.260 176.094 -0.034 0.000 1.062 120 V CA 2.375 64.642 62.300 -0.054 0.000 1.038 120 V CB -0.989 30.855 31.823 0.034 0.000 0.646 120 V HN 0.368 nan 8.190 nan 0.000 0.447 121 N N 0.415 119.121 118.700 0.010 0.000 2.244 121 N HA -0.114 4.626 4.740 0.000 0.000 0.183 121 N C 2.098 177.621 175.510 0.022 0.000 1.016 121 N CA 1.649 54.719 53.050 0.033 0.000 0.866 121 N CB -0.416 38.099 38.487 0.047 0.000 0.980 121 N HN 0.688 nan 8.380 nan 0.000 0.430 122 S N -0.026 115.660 115.700 -0.024 0.000 2.387 122 S HA 0.109 4.579 4.470 0.000 0.000 0.226 122 S C 2.110 176.699 174.600 -0.018 0.000 1.026 122 S CA 0.753 58.951 58.200 -0.004 0.000 0.972 122 S CB -0.373 62.804 63.200 -0.039 0.000 0.814 122 S HN 0.282 nan 8.310 nan 0.000 0.477 123 A N 2.503 125.204 122.820 -0.198 0.000 1.865 123 A HA 0.016 4.336 4.320 0.000 0.000 0.217 123 A C 2.257 179.898 177.584 0.095 0.000 1.191 123 A CA 1.704 53.659 52.037 -0.137 0.000 0.623 123 A CB -0.974 17.867 19.000 -0.266 0.000 0.826 123 A HN 0.596 nan 8.150 nan 0.000 0.444 124 I N -1.160 119.477 120.570 0.112 0.000 2.226 124 I HA -0.238 3.933 4.170 0.000 0.000 0.245 124 I C 2.734 178.892 176.117 0.067 0.000 1.100 124 I CA 1.820 63.179 61.300 0.099 0.000 1.374 124 I CB -0.354 37.717 38.000 0.118 0.000 1.057 124 I HN 0.419 nan 8.210 nan 0.000 0.413 125 R N 0.646 121.197 120.500 0.085 0.000 2.090 125 R HA -0.169 4.171 4.340 0.000 0.000 0.228 125 R C 2.339 178.689 176.300 0.084 0.000 1.110 125 R CA 1.335 57.474 56.100 0.065 0.000 0.973 125 R CB -0.346 30.000 30.300 0.077 0.000 0.869 125 R HN 0.136 nan 8.270 nan 0.000 0.440 126 F N 0.944 120.910 119.950 0.027 0.000 2.084 126 F HA -0.071 4.456 4.527 0.000 0.000 0.296 126 F C 1.803 177.705 175.800 0.171 0.000 1.111 126 F CA 1.487 59.560 58.000 0.121 0.000 1.224 126 F CB -0.151 38.916 39.000 0.112 0.000 0.991 126 F HN -0.036 nan 8.300 nan 0.000 0.471 127 L N -0.541 120.831 121.223 0.248 0.000 2.017 127 L HA -0.212 4.128 4.340 0.000 0.000 0.208 127 L C 2.685 179.608 176.870 0.088 0.000 1.073 127 L CA 1.039 56.008 54.840 0.215 0.000 0.745 127 L CB -0.697 41.435 42.059 0.121 0.000 0.894 127 L HN 0.004 nan 8.230 nan 0.000 0.432 128 R N 0.438 120.935 120.500 -0.005 0.000 2.081 128 R HA -0.158 4.183 4.340 0.000 0.000 0.235 128 R C 2.161 178.371 176.300 -0.150 0.000 1.131 128 R CA 1.138 57.196 56.100 -0.070 0.000 0.960 128 R CB -0.584 29.675 30.300 -0.067 0.000 0.856 128 R HN 0.355 nan 8.270 nan 0.000 0.436 129 K N -0.066 120.185 120.400 -0.248 0.000 2.103 129 K HA -0.158 4.163 4.320 0.000 0.000 0.207 129 K C 0.945 177.185 176.600 -0.601 0.000 1.048 129 K CA 1.417 57.416 56.287 -0.480 0.000 0.930 129 K CB 0.037 32.098 32.500 -0.731 0.000 0.716 129 K HN 0.164 nan 8.250 nan 0.000 0.444 130 Y N 0.183 120.360 120.300 -0.205 0.000 2.485 130 Y HA 0.205 4.755 4.550 0.001 0.000 0.260 130 Y C 0.400 176.074 175.900 -0.377 0.000 1.173 130 Y CA -0.175 57.775 58.100 -0.249 0.000 1.252 130 Y CB 0.606 38.908 38.460 -0.265 0.000 1.123 130 Y HN -0.074 nan 8.280 nan 0.000 0.524 131 S N 0.103 115.696 115.700 -0.179 0.000 3.812 131 S HA -0.205 4.266 4.470 0.000 0.000 0.341 131 S C -0.409 174.026 174.600 -0.276 0.000 1.057 131 S CA 0.060 58.138 58.200 -0.203 0.000 1.015 131 S CB -2.103 60.978 63.200 -0.198 0.000 0.893 131 S HN 0.301 nan 8.310 nan 0.000 0.476 132 F N 1.353 121.267 119.950 -0.059 0.000 2.397 132 F HA 0.376 4.904 4.527 0.000 0.000 0.331 132 F C 1.480 177.258 175.800 -0.036 0.000 1.090 132 F CA -0.949 57.032 58.000 -0.032 0.000 1.065 132 F CB 0.710 39.675 39.000 -0.059 0.000 1.184 132 F HN 0.007 nan 8.300 nan 0.000 0.499 133 D N 1.262 121.782 120.400 0.200 0.000 2.339 133 D HA 0.240 4.880 4.640 0.000 0.000 0.217 133 D C 0.799 177.141 176.300 0.071 0.000 1.050 133 D CA 0.533 54.589 54.000 0.093 0.000 0.856 133 D CB 0.591 41.450 40.800 0.098 0.000 0.922 133 D HN 0.663 nan 8.370 nan 0.000 0.518 134 G N 0.236 109.110 108.800 0.124 0.000 2.342 134 G HA2 0.389 4.349 3.960 0.000 0.000 0.297 134 G HA3 0.389 4.349 3.960 0.000 0.000 0.297 134 G C -2.314 172.650 174.900 0.108 0.000 1.313 134 G CA -0.819 44.321 45.100 0.068 0.000 0.830 134 G HN 0.064 nan 8.290 nan 0.000 0.506 135 L N 0.275 121.599 121.223 0.169 0.000 2.385 135 L HA 0.827 5.168 4.340 0.000 0.000 0.273 135 L C -1.486 175.488 176.870 0.173 0.000 0.990 135 L CA -0.609 54.339 54.840 0.179 0.000 0.821 135 L CB 2.245 44.475 42.059 0.285 0.000 1.279 135 L HN 0.577 nan 8.230 nan 0.000 0.412 136 D N 4.176 124.684 120.400 0.180 0.000 2.349 136 D HA 0.408 5.048 4.640 0.000 0.000 0.232 136 D C -1.034 175.442 176.300 0.294 0.000 1.071 136 D CA -0.110 54.015 54.000 0.208 0.000 0.832 136 D CB 0.951 41.915 40.800 0.273 0.000 1.086 136 D HN 0.575 nan 8.370 nan 0.000 0.504 137 L N 3.502 124.894 121.223 0.282 0.000 2.313 137 L HA 0.322 4.662 4.340 0.000 0.000 0.282 137 L C 0.193 177.277 176.870 0.357 0.000 1.092 137 L CA -0.246 54.803 54.840 0.349 0.000 0.831 137 L CB 0.889 43.163 42.059 0.358 0.000 1.159 137 L HN 0.404 nan 8.230 nan 0.000 0.442 138 D N 2.984 123.603 120.400 0.366 0.000 2.749 138 D HA 0.062 4.703 4.640 0.000 0.000 0.338 138 D C -0.966 175.466 176.300 0.221 0.000 1.236 138 D CA -0.418 53.769 54.000 0.312 0.000 0.845 138 D CB 0.349 41.399 40.800 0.416 0.000 1.080 138 D HN 0.323 nan 8.370 nan 0.000 0.497 139 W N 2.689 123.874 121.300 -0.191 0.000 2.497 139 W HA 0.292 4.952 4.660 0.000 0.000 0.354 139 W C -0.544 175.791 176.519 -0.307 0.000 1.111 139 W CA -0.718 56.279 57.345 -0.579 0.000 1.510 139 W CB -0.152 28.559 29.460 -1.248 0.000 1.466 139 W HN 0.155 nan 8.180 nan 0.000 0.409 140 E N 5.961 126.190 120.200 0.049 0.000 2.042 140 E HA 0.195 4.545 4.350 0.000 0.000 0.260 140 E C -1.332 174.865 176.600 -0.672 0.000 0.975 140 E CA -0.225 55.778 56.400 -0.663 0.000 0.799 140 E CB 0.590 29.880 29.700 -0.685 0.000 1.131 140 E HN 0.231 nan 8.360 nan 0.000 0.423 141 Y N 1.020 121.267 120.300 -0.088 0.000 2.597 141 Y HA 0.353 4.903 4.550 0.000 0.000 0.340 141 Y C -2.433 173.072 175.900 -0.658 0.000 1.097 141 Y CA -2.962 54.919 58.100 -0.365 0.000 1.037 141 Y CB 1.343 39.539 38.460 -0.440 0.000 1.305 141 Y HN 0.256 nan 8.280 nan 0.000 0.463 142 P HA 0.263 nan 4.420 nan 0.000 0.281 142 P C 0.445 177.332 177.300 -0.688 0.000 1.252 142 P CA 0.512 62.849 63.100 -1.271 0.000 0.778 142 P CB 1.346 31.688 31.700 -2.264 0.000 0.895 143 G N 1.674 110.258 108.800 -0.360 0.000 2.141 143 G HA2 -0.132 3.828 3.960 0.000 0.000 0.231 143 G HA3 -0.132 3.828 3.960 0.000 0.000 0.231 143 G C -0.069 174.776 174.900 -0.091 0.000 0.984 143 G CA 0.181 45.156 45.100 -0.209 0.000 0.660 143 G HN 0.881 nan 8.290 nan 0.000 0.525 144 S N -1.359 114.300 115.700 -0.069 0.000 2.595 144 S HA 0.619 5.089 4.470 0.000 0.000 0.270 144 S C -0.244 174.364 174.600 0.014 0.000 1.145 144 S CA 0.065 58.285 58.200 0.032 0.000 0.825 144 S CB 1.651 64.934 63.200 0.139 0.000 1.107 144 S HN 1.125 nan 8.310 nan 0.000 0.461 145 Q N -0.252 119.575 119.800 0.045 0.000 2.487 145 Q HA -0.162 4.178 4.340 0.000 0.000 0.279 145 Q C 0.891 176.872 176.000 -0.033 0.000 1.228 145 Q CA 1.529 57.320 55.803 -0.019 0.000 0.873 145 Q CB -2.296 26.376 28.738 -0.110 0.000 1.260 145 Q HN 2.372 nan 8.270 nan 0.000 0.471 146 G N -1.017 107.779 108.800 -0.007 0.000 2.131 146 G HA2 -0.276 3.684 3.960 0.000 0.000 0.223 146 G HA3 -0.276 3.684 3.960 0.000 0.000 0.223 146 G C -0.063 174.842 174.900 0.009 0.000 0.990 146 G CA 0.402 45.494 45.100 -0.012 0.000 0.671 146 G HN 0.717 nan 8.290 nan 0.000 0.521 147 S N 2.030 117.743 115.700 0.022 0.000 2.438 147 S HA 0.660 5.130 4.470 0.000 0.000 0.316 147 S C -1.909 172.691 174.600 0.001 0.000 1.084 147 S CA -1.198 57.027 58.200 0.043 0.000 1.107 147 S CB 1.518 64.755 63.200 0.062 0.000 0.981 147 S HN 0.276 nan 8.310 nan 0.000 0.466 148 P HA 0.092 nan 4.420 nan 0.000 0.267 148 P C 0.263 177.545 177.300 -0.031 0.000 1.205 148 P CA -0.042 63.054 63.100 -0.006 0.000 0.765 148 P CB 0.730 32.433 31.700 0.005 0.000 0.828 149 A N 3.552 126.348 122.820 -0.041 0.000 2.292 149 A HA -0.091 4.230 4.320 0.000 0.000 0.209 149 A C 1.848 179.395 177.584 -0.060 0.000 1.209 149 A CA 0.939 52.936 52.037 -0.066 0.000 0.746 149 A CB -1.228 17.742 19.000 -0.051 0.000 0.764 149 A HN 0.492 nan 8.150 nan 0.000 0.492 150 V N -0.704 119.188 119.914 -0.036 0.000 2.788 150 V HA -0.092 4.029 4.120 0.000 0.000 0.251 150 V C 1.575 177.657 176.094 -0.020 0.000 1.068 150 V CA 2.086 64.374 62.300 -0.020 0.000 1.090 150 V CB -0.377 31.445 31.823 -0.001 0.000 0.710 150 V HN 0.514 nan 8.190 nan 0.000 0.467 151 D N 0.198 120.578 120.400 -0.034 0.000 2.264 151 D HA -0.142 4.498 4.640 0.000 0.000 0.208 151 D C 1.976 178.167 176.300 -0.183 0.000 0.966 151 D CA 1.181 55.157 54.000 -0.041 0.000 0.864 151 D CB -0.041 40.757 40.800 -0.005 0.000 0.933 151 D HN 0.580 nan 8.370 nan 0.000 0.499 152 K N 1.330 121.603 120.400 -0.212 0.000 2.001 152 K HA -0.198 4.122 4.320 0.000 0.000 0.214 152 K C 1.665 178.214 176.600 -0.084 0.000 1.050 152 K CA 1.495 57.637 56.287 -0.241 0.000 0.934 152 K CB 0.039 32.429 32.500 -0.182 0.000 0.718 152 K HN 0.058 nan 8.250 nan 0.000 0.443 153 E N -0.074 120.101 120.200 -0.041 0.000 2.208 153 E HA -0.133 4.218 4.350 0.000 0.000 0.193 153 E C 2.121 178.736 176.600 0.025 0.000 0.988 153 E CA 0.730 57.129 56.400 -0.001 0.000 0.828 153 E CB 0.049 29.745 29.700 -0.006 0.000 0.763 153 E HN 0.368 nan 8.360 nan 0.000 0.478 154 R N -0.063 120.462 120.500 0.042 0.000 2.148 154 R HA -0.059 4.282 4.340 0.000 0.000 0.223 154 R C 2.077 178.460 176.300 0.138 0.000 1.088 154 R CA 0.629 56.780 56.100 0.085 0.000 0.985 154 R CB -0.234 30.137 30.300 0.118 0.000 0.880 154 R HN 0.125 nan 8.270 nan 0.000 0.451 155 F N 2.065 121.967 119.950 -0.080 0.000 2.084 155 F HA -0.172 4.355 4.527 0.000 0.000 0.296 155 F C 2.043 177.825 175.800 -0.030 0.000 1.111 155 F CA 1.701 59.640 58.000 -0.102 0.000 1.224 155 F CB -0.668 38.105 39.000 -0.379 0.000 0.991 155 F HN -0.153 nan 8.300 nan 0.000 0.471 156 T N -0.497 114.024 114.554 -0.056 0.000 2.653 156 T HA -0.251 4.099 4.350 0.000 0.000 0.268 156 T C 1.939 176.564 174.700 -0.125 0.000 1.035 156 T CA 2.299 64.327 62.100 -0.121 0.000 1.154 156 T CB -0.930 67.930 68.868 -0.013 0.000 0.862 156 T HN 0.308 nan 8.240 nan 0.000 0.441 157 T N 2.116 116.637 114.554 -0.055 0.000 2.720 157 T HA -0.066 4.285 4.350 0.000 0.000 0.268 157 T C 1.903 176.570 174.700 -0.054 0.000 1.037 157 T CA 1.103 63.181 62.100 -0.036 0.000 1.144 157 T CB -0.517 68.352 68.868 0.003 0.000 0.864 157 T HN 0.184 nan 8.240 nan 0.000 0.444 158 L N 1.342 122.535 121.223 -0.049 0.000 2.042 158 L HA -0.068 4.272 4.340 0.000 0.000 0.210 158 L C 2.366 179.163 176.870 -0.122 0.000 1.076 158 L CA 1.535 56.357 54.840 -0.030 0.000 0.749 158 L CB -0.876 41.215 42.059 0.054 0.000 0.893 158 L HN 0.076 nan 8.230 nan 0.000 0.432 159 V N -0.294 119.466 119.914 -0.256 0.000 2.233 159 V HA -0.368 3.752 4.120 0.000 0.000 0.247 159 V C 2.631 178.617 176.094 -0.180 0.000 1.050 159 V CA 2.272 64.413 62.300 -0.266 0.000 1.010 159 V CB -0.651 30.969 31.823 -0.338 0.000 0.637 159 V HN 0.577 nan 8.190 nan 0.000 0.444 160 Q N -0.525 119.196 119.800 -0.132 0.000 2.096 160 Q HA -0.270 4.070 4.340 0.000 0.000 0.204 160 Q C 1.998 177.939 176.000 -0.098 0.000 0.982 160 Q CA 2.100 57.848 55.803 -0.092 0.000 0.850 160 Q CB -0.271 28.433 28.738 -0.057 0.000 0.901 160 Q HN 0.679 nan 8.270 nan 0.000 0.422 161 D N 0.390 120.736 120.400 -0.090 0.000 2.104 161 D HA -0.158 4.482 4.640 0.000 0.000 0.194 161 D C 1.800 178.001 176.300 -0.165 0.000 0.994 161 D CA 1.019 54.972 54.000 -0.078 0.000 0.830 161 D CB -0.193 40.591 40.800 -0.026 0.000 0.959 161 D HN 0.155 nan 8.370 nan 0.000 0.452 162 L N 0.408 121.469 121.223 -0.269 0.000 2.017 162 L HA -0.179 4.162 4.340 0.000 0.000 0.208 162 L C 2.476 178.835 176.870 -0.852 0.000 1.073 162 L CA 1.218 55.668 54.840 -0.649 0.000 0.745 162 L CB -0.503 41.191 42.059 -0.608 0.000 0.894 162 L HN 0.020 nan 8.230 nan 0.000 0.432 163 A N 0.519 123.085 122.820 -0.423 0.000 1.851 163 A HA -0.274 4.046 4.320 0.000 0.000 0.216 163 A C 2.008 179.563 177.584 -0.049 0.000 1.195 163 A CA 2.382 54.310 52.037 -0.181 0.000 0.622 163 A CB -1.013 17.938 19.000 -0.082 0.000 0.831 163 A HN 0.543 nan 8.150 nan 0.000 0.444 164 N N 0.061 118.728 118.700 -0.055 0.000 2.069 164 N HA -0.135 4.605 4.740 0.000 0.000 0.191 164 N C 1.995 177.534 175.510 0.047 0.000 1.031 164 N CA 1.153 54.206 53.050 0.005 0.000 0.852 164 N CB -0.298 38.185 38.487 -0.006 0.000 1.018 164 N HN 0.509 nan 8.380 nan 0.000 0.423 165 A N 1.001 123.835 122.820 0.024 0.000 1.940 165 A HA -0.139 4.181 4.320 0.000 0.000 0.219 165 A C 1.750 179.496 177.584 0.270 0.000 1.176 165 A CA 1.157 53.258 52.037 0.106 0.000 0.631 165 A CB -0.640 18.407 19.000 0.079 0.000 0.814 165 A HN 0.182 nan 8.150 nan 0.000 0.446 166 F N -0.075 119.887 119.950 0.020 0.000 2.084 166 F HA -0.152 4.376 4.527 0.000 0.000 0.296 166 F C 2.637 178.450 175.800 0.022 0.000 1.111 166 F CA 1.304 59.317 58.000 0.021 0.000 1.224 166 F CB -1.271 37.744 39.000 0.024 0.000 0.991 166 F HN 0.493 nan 8.300 nan 0.000 0.471 167 Q N 0.040 119.979 119.800 0.232 0.000 2.226 167 Q HA -0.252 4.088 4.340 0.000 0.000 0.204 167 Q C 2.077 178.133 176.000 0.093 0.000 0.975 167 Q CA 1.754 57.634 55.803 0.129 0.000 0.866 167 Q CB -0.132 28.663 28.738 0.095 0.000 0.915 167 Q HN 0.345 nan 8.270 nan 0.000 0.440 168 Q N 0.536 120.395 119.800 0.098 0.000 2.033 168 Q HA -0.128 4.213 4.340 0.000 0.000 0.196 168 Q C 1.890 177.928 176.000 0.065 0.000 0.970 168 Q CA 1.688 57.534 55.803 0.070 0.000 0.828 168 Q CB -0.233 28.544 28.738 0.065 0.000 0.895 168 Q HN 0.462 nan 8.270 nan 0.000 0.440 169 E N -0.111 120.140 120.200 0.084 0.000 2.209 169 E HA -0.205 4.145 4.350 0.000 0.000 0.196 169 E C 1.580 178.197 176.600 0.029 0.000 0.993 169 E CA 1.093 57.527 56.400 0.056 0.000 0.819 169 E CB -0.113 29.628 29.700 0.069 0.000 0.745 169 E HN 0.418 nan 8.360 nan 0.000 0.477 170 A N 1.171 124.011 122.820 0.035 0.000 1.851 170 A HA -0.274 4.047 4.320 0.000 0.000 0.216 170 A C 2.185 179.778 177.584 0.015 0.000 1.195 170 A CA 1.941 53.988 52.037 0.016 0.000 0.622 170 A CB -0.688 18.330 19.000 0.029 0.000 0.831 170 A HN 0.355 nan 8.150 nan 0.000 0.444 171 Q N -0.846 118.969 119.800 0.024 0.000 2.014 171 Q HA -0.202 4.138 4.340 0.000 0.000 0.207 171 Q C 2.462 178.470 176.000 0.013 0.000 0.993 171 Q CA 2.537 58.352 55.803 0.019 0.000 0.850 171 Q CB -0.728 28.024 28.738 0.024 0.000 0.916 171 Q HN 0.891 nan 8.270 nan 0.000 0.417 172 T N -0.807 113.757 114.554 0.016 0.000 2.652 172 T HA -0.192 4.158 4.350 0.000 0.000 0.267 172 T C 2.128 176.830 174.700 0.004 0.000 1.039 172 T CA 1.906 64.013 62.100 0.011 0.000 1.153 172 T CB -0.585 68.292 68.868 0.016 0.000 0.863 172 T HN 0.369 nan 8.240 nan 0.000 0.428 173 S N 0.699 116.400 115.700 0.001 0.000 2.453 173 S HA 0.267 4.737 4.470 0.000 0.000 0.231 173 S C 2.213 176.806 174.600 -0.012 0.000 1.005 173 S CA 1.091 59.286 58.200 -0.009 0.000 0.949 173 S CB -1.159 62.031 63.200 -0.017 0.000 0.774 173 S HN 1.605 nan 8.310 nan 0.000 0.510 174 G N 1.099 109.895 108.800 -0.007 0.000 2.212 174 G HA2 -0.299 3.661 3.960 0.000 0.000 0.266 174 G HA3 -0.299 3.661 3.960 0.000 0.000 0.266 174 G C 0.174 175.066 174.900 -0.013 0.000 0.978 174 G CA 0.701 45.796 45.100 -0.008 0.000 0.632 174 G HN 0.640 nan 8.290 nan 0.000 0.537 175 K N 0.559 120.947 120.400 -0.020 0.000 2.155 175 K HA 0.440 4.760 4.320 0.000 0.000 0.237 175 K C 0.424 177.010 176.600 -0.023 0.000 1.040 175 K CA -0.622 55.649 56.287 -0.026 0.000 0.912 175 K CB 0.645 33.123 32.500 -0.038 0.000 1.137 175 K HN 0.284 nan 8.250 nan 0.000 0.498 176 E N 1.907 122.092 120.200 -0.026 0.000 2.373 176 E HA -0.017 4.334 4.350 0.000 0.000 0.267 176 E C -0.115 176.467 176.600 -0.031 0.000 1.032 176 E CA -0.106 56.283 56.400 -0.018 0.000 0.889 176 E CB 0.820 30.513 29.700 -0.011 0.000 0.984 176 E HN 0.299 nan 8.360 nan 0.000 0.425 177 R N 2.919 123.411 120.500 -0.012 0.000 2.486 177 R HA -0.075 4.266 4.340 0.000 0.000 0.303 177 R C -0.216 176.040 176.300 -0.073 0.000 0.958 177 R CA -0.560 55.528 56.100 -0.020 0.000 1.077 177 R CB 0.165 30.488 30.300 0.038 0.000 0.921 177 R HN 0.249 nan 8.270 nan 0.000 0.406 178 L N 5.791 126.866 121.223 -0.248 0.000 2.578 178 L HA -0.034 4.306 4.340 0.000 0.000 0.279 178 L C 0.346 177.097 176.870 -0.197 0.000 1.227 178 L CA 0.758 55.332 54.840 -0.444 0.000 0.900 178 L CB 0.022 41.321 42.059 -1.267 0.000 1.144 178 L HN 0.618 nan 8.230 nan 0.000 0.496 179 L N 4.394 125.599 121.223 -0.029 0.000 2.418 179 L HA 0.317 4.658 4.340 0.000 0.000 0.265 179 L C -0.239 176.748 176.870 0.196 0.000 1.143 179 L CA -0.473 54.441 54.840 0.122 0.000 0.809 179 L CB 1.013 43.180 42.059 0.181 0.000 1.124 179 L HN 0.397 nan 8.230 nan 0.000 0.456 180 L N 2.549 123.859 121.223 0.145 0.000 2.406 180 L HA 0.481 4.822 4.340 0.000 0.000 0.270 180 L C -0.244 176.521 176.870 -0.175 0.000 0.982 180 L CA 0.202 55.102 54.840 0.099 0.000 0.843 180 L CB 1.467 43.608 42.059 0.137 0.000 1.225 180 L HN 0.703 nan 8.230 nan 0.000 0.412 181 S N 3.183 118.729 115.700 -0.256 0.000 2.751 181 S HA 1.045 5.516 4.470 0.000 0.000 0.310 181 S C -0.585 173.959 174.600 -0.093 0.000 1.128 181 S CA -0.382 57.555 58.200 -0.440 0.000 0.931 181 S CB 1.923 64.542 63.200 -0.968 0.000 1.177 181 S HN 1.134 nan 8.310 nan 0.000 0.530 182 A N -0.172 122.628 122.820 -0.034 0.000 2.513 182 A HA 0.786 5.107 4.320 0.000 0.000 0.296 182 A C -0.555 177.104 177.584 0.124 0.000 1.052 182 A CA -0.410 51.705 52.037 0.131 0.000 0.714 182 A CB 0.793 19.921 19.000 0.213 0.000 1.279 182 A HN 1.682 nan 8.150 nan 0.000 0.397 183 A N 1.430 124.375 122.820 0.208 0.000 2.409 183 A HA 0.597 4.917 4.320 0.000 0.000 0.267 183 A C 0.379 177.994 177.584 0.052 0.000 1.127 183 A CA 0.315 52.448 52.037 0.161 0.000 0.795 183 A CB -0.338 18.795 19.000 0.223 0.000 1.061 183 A HN 2.202 nan 8.150 nan 0.000 0.502 184 V N 0.703 120.526 119.914 -0.153 0.000 2.864 184 V HA 0.856 4.976 4.120 0.000 0.000 0.314 184 V C -2.848 173.054 176.094 -0.320 0.000 1.073 184 V CA -2.510 59.584 62.300 -0.343 0.000 0.956 184 V CB 2.051 33.403 31.823 -0.784 0.000 1.023 184 V HN 0.722 nan 8.190 nan 0.000 0.435 185 P HA 0.400 nan 4.420 nan 0.000 0.279 185 P C 0.284 177.578 177.300 -0.011 0.000 1.252 185 P CA -0.060 62.892 63.100 -0.247 0.000 0.811 185 P CB 2.045 33.401 31.700 -0.573 0.000 1.035 186 A N 2.752 125.568 122.820 -0.006 0.000 1.878 186 A HA 0.191 4.511 4.320 0.000 0.000 0.213 186 A C 1.518 179.210 177.584 0.180 0.000 1.192 186 A CA 1.046 53.189 52.037 0.176 0.000 0.619 186 A CB -1.504 17.591 19.000 0.157 0.000 0.837 186 A HN 0.664 nan 8.150 nan 0.000 0.446 187 G N 0.154 109.004 108.800 0.083 0.000 2.093 187 G HA2 0.076 4.037 3.960 0.000 0.000 0.250 187 G HA3 0.076 4.037 3.960 0.000 0.000 0.250 187 G C 0.572 175.478 174.900 0.010 0.000 1.056 187 G CA 0.690 45.800 45.100 0.017 0.000 0.916 187 G HN 0.550 nan 8.290 nan 0.000 0.421 188 Q N 2.480 122.272 119.800 -0.014 0.000 2.077 188 Q HA -0.183 4.158 4.340 0.000 0.000 0.206 188 Q C 2.484 178.463 176.000 -0.036 0.000 0.989 188 Q CA 2.848 58.626 55.803 -0.042 0.000 0.853 188 Q CB -0.570 28.145 28.738 -0.040 0.000 0.907 188 Q HN 0.594 nan 8.270 nan 0.000 0.418 189 T N -0.068 114.449 114.554 -0.061 0.000 2.652 189 T HA -0.173 4.177 4.350 0.000 0.000 0.267 189 T C 1.292 176.021 174.700 0.048 0.000 1.039 189 T CA 1.650 63.713 62.100 -0.061 0.000 1.153 189 T CB -0.540 68.228 68.868 -0.167 0.000 0.863 189 T HN 0.326 nan 8.240 nan 0.000 0.428 190 Y N 1.002 121.279 120.300 -0.038 0.000 2.224 190 Y HA -0.045 4.505 4.550 0.000 0.000 0.289 190 Y C 2.602 178.541 175.900 0.066 0.000 1.146 190 Y CA -0.529 57.541 58.100 -0.049 0.000 1.182 190 Y CB -1.212 37.120 38.460 -0.214 0.000 0.983 190 Y HN 0.023 nan 8.280 nan 0.000 0.524 191 V N 0.252 120.294 119.914 0.214 0.000 2.295 191 V HA -0.280 3.840 4.120 0.000 0.000 0.246 191 V C 1.966 178.130 176.094 0.116 0.000 1.049 191 V CA 2.212 64.617 62.300 0.176 0.000 1.024 191 V CB -0.533 31.198 31.823 -0.154 0.000 0.648 191 V HN 0.317 nan 8.190 nan 0.000 0.447 192 D N 0.174 120.589 120.400 0.024 0.000 2.178 192 D HA -0.071 4.569 4.640 0.000 0.000 0.202 192 D C 2.211 178.501 176.300 -0.016 0.000 0.974 192 D CA 1.424 55.417 54.000 -0.013 0.000 0.841 192 D CB -0.186 40.599 40.800 -0.026 0.000 0.953 192 D HN 0.450 nan 8.370 nan 0.000 0.478 193 A N 0.420 123.244 122.820 0.006 0.000 1.902 193 A HA 0.049 4.369 4.320 0.000 0.000 0.217 193 A C 1.887 179.375 177.584 -0.159 0.000 1.181 193 A CA 1.926 53.940 52.037 -0.039 0.000 0.623 193 A CB -0.247 18.772 19.000 0.032 0.000 0.818 193 A HN 0.313 nan 8.150 nan 0.000 0.443 194 G N -2.593 106.037 108.800 -0.283 0.000 5.482 194 G HA2 0.444 4.405 3.960 0.000 0.000 0.208 194 G HA3 0.444 4.405 3.960 0.000 0.000 0.208 194 G C -0.886 173.597 174.900 -0.694 0.000 0.756 194 G CA -0.247 44.544 45.100 -0.516 0.000 0.682 194 G HN 0.154 nan 8.290 nan 0.000 0.405 195 Y N 1.056 121.297 120.300 -0.099 0.000 2.363 195 Y HA 0.364 4.915 4.550 0.000 0.000 0.325 195 Y C 0.168 176.067 175.900 -0.001 0.000 0.984 195 Y CA -1.182 56.917 58.100 -0.002 0.000 1.248 195 Y CB 1.480 39.959 38.460 0.031 0.000 1.116 195 Y HN 0.122 nan 8.280 nan 0.000 0.470 196 E N 3.606 123.911 120.200 0.175 0.000 1.814 196 E HA 0.111 4.461 4.350 0.000 0.000 0.264 196 E C 0.620 177.294 176.600 0.124 0.000 1.179 196 E CA -0.053 56.404 56.400 0.095 0.000 0.972 196 E CB 0.834 30.572 29.700 0.064 0.000 1.077 196 E HN 0.557 nan 8.360 nan 0.000 0.417 197 V N 2.326 122.286 119.914 0.077 0.000 2.214 197 V HA -0.323 3.798 4.120 0.000 0.000 0.245 197 V C 2.088 178.237 176.094 0.091 0.000 1.047 197 V CA 1.986 64.334 62.300 0.081 0.000 0.998 197 V CB -0.312 31.444 31.823 -0.113 0.000 0.633 197 V HN 0.664 nan 8.190 nan 0.000 0.446 198 D N -0.395 120.029 120.400 0.040 0.000 2.239 198 D HA -0.204 4.437 4.640 0.000 0.000 0.202 198 D C 2.125 178.454 176.300 0.049 0.000 0.993 198 D CA 1.540 55.566 54.000 0.042 0.000 0.874 198 D CB 0.109 40.919 40.800 0.018 0.000 0.922 198 D HN 0.537 nan 8.370 nan 0.000 0.464 199 K N 0.020 120.450 120.400 0.050 0.000 2.020 199 K HA -0.001 4.319 4.320 0.000 0.000 0.206 199 K C 2.458 179.086 176.600 0.046 0.000 1.038 199 K CA 0.917 57.228 56.287 0.040 0.000 0.947 199 K CB -0.326 32.192 32.500 0.030 0.000 0.744 199 K HN 0.219 nan 8.250 nan 0.000 0.442 200 I N -0.759 119.853 120.570 0.069 0.000 2.423 200 I HA -0.149 4.021 4.170 0.000 0.000 0.254 200 I C 2.282 178.444 176.117 0.075 0.000 1.151 200 I CA 1.400 62.734 61.300 0.057 0.000 1.421 200 I CB -0.483 37.583 38.000 0.110 0.000 1.079 200 I HN -0.025 nan 8.210 nan 0.000 0.431 201 A N 0.872 123.762 122.820 0.116 0.000 2.019 201 A HA -0.197 4.124 4.320 0.000 0.000 0.219 201 A C 2.318 179.947 177.584 0.075 0.000 1.164 201 A CA 1.640 53.746 52.037 0.116 0.000 0.644 201 A CB -0.655 18.433 19.000 0.147 0.000 0.805 201 A HN 0.661 nan 8.150 nan 0.000 0.449 202 Q N -0.516 119.318 119.800 0.057 0.000 2.230 202 Q HA -0.055 4.285 4.340 0.000 0.000 0.202 202 Q C 1.046 177.066 176.000 0.033 0.000 0.963 202 Q CA 1.144 56.972 55.803 0.043 0.000 0.866 202 Q CB -0.013 28.745 28.738 0.033 0.000 0.931 202 Q HN 0.682 nan 8.270 nan 0.000 0.452 203 N N -0.600 118.112 118.700 0.019 0.000 2.254 203 N HA 0.115 4.855 4.740 0.000 0.000 0.190 203 N C -0.154 175.357 175.510 0.002 0.000 1.107 203 N CA 0.165 53.217 53.050 0.003 0.000 0.869 203 N CB 0.934 39.402 38.487 -0.031 0.000 0.983 203 N HN 0.153 nan 8.380 nan 0.000 0.487 204 L N 1.437 122.663 121.223 0.006 0.000 2.326 204 L HA 0.172 4.513 4.340 0.000 0.000 0.278 204 L C 1.113 177.989 176.870 0.009 0.000 1.092 204 L CA -0.406 54.423 54.840 -0.018 0.000 0.810 204 L CB 1.139 43.184 42.059 -0.024 0.000 1.153 204 L HN -0.135 nan 8.230 nan 0.000 0.439 205 D N 2.339 122.728 120.400 -0.018 0.000 2.149 205 D HA -0.020 4.621 4.640 0.000 0.000 0.201 205 D C -0.136 176.296 176.300 0.219 0.000 0.972 205 D CA 1.507 55.565 54.000 0.097 0.000 0.835 205 D CB 0.259 41.142 40.800 0.139 0.000 0.966 205 D HN 0.337 nan 8.370 nan 0.000 0.476 206 F N -2.055 117.900 119.950 0.008 0.000 2.693 206 F HA 0.509 5.036 4.527 0.000 0.000 0.309 206 F C -1.381 174.408 175.800 -0.017 0.000 1.129 206 F CA -1.449 56.539 58.000 -0.021 0.000 0.948 206 F CB 1.164 40.120 39.000 -0.073 0.000 1.315 206 F HN -0.418 nan 8.300 nan 0.000 0.447 207 V N 2.376 122.383 119.914 0.154 0.000 2.378 207 V HA 0.353 4.474 4.120 0.000 0.000 0.288 207 V C -0.815 175.286 176.094 0.012 0.000 1.016 207 V CA -0.875 61.416 62.300 -0.015 0.000 0.840 207 V CB 1.438 33.185 31.823 -0.127 0.000 0.994 207 V HN 0.731 nan 8.190 nan 0.000 0.431 208 N N 4.464 123.186 118.700 0.038 0.000 2.482 208 N HA 0.206 4.946 4.740 0.000 0.000 0.242 208 N C -0.504 174.944 175.510 -0.103 0.000 1.100 208 N CA -0.387 52.722 53.050 0.097 0.000 0.946 208 N CB 1.510 40.181 38.487 0.307 0.000 1.227 208 N HN 0.542 nan 8.380 nan 0.000 0.508 209 L N 2.998 124.092 121.223 -0.215 0.000 2.369 209 L HA 0.214 4.554 4.340 0.000 0.000 0.279 209 L C 0.370 177.048 176.870 -0.320 0.000 1.108 209 L CA 0.193 54.802 54.840 -0.385 0.000 0.852 209 L CB 0.270 42.094 42.059 -0.390 0.000 1.169 209 L HN 0.373 nan 8.230 nan 0.000 0.452 210 M N 6.558 125.906 119.600 -0.420 0.000 2.974 210 M HA 0.262 4.742 4.480 0.000 0.000 0.301 210 M C 0.527 176.161 176.300 -1.109 0.000 1.409 210 M CA -0.072 54.738 55.300 -0.817 0.000 1.515 210 M CB 0.136 32.473 32.600 -0.438 0.000 1.163 210 M HN 0.768 nan 8.290 nan 0.000 0.520 211 A N 4.150 126.403 122.820 -0.946 0.000 3.091 211 A HA 0.484 4.804 4.320 0.000 0.000 0.264 211 A C -0.836 176.526 177.584 -0.370 0.000 1.673 211 A CA -0.264 51.515 52.037 -0.430 0.000 1.362 211 A CB -0.778 18.224 19.000 0.003 0.000 1.137 211 A HN 0.754 nan 8.150 nan 0.000 0.617 212 Y N -3.767 116.292 120.300 -0.402 0.000 2.853 212 Y HA 0.537 5.088 4.550 0.001 0.000 0.326 212 Y C -0.091 175.543 175.900 -0.442 0.000 1.384 212 Y CA -1.792 56.156 58.100 -0.254 0.000 1.077 212 Y CB 0.212 38.651 38.460 -0.035 0.000 1.395 212 Y HN 0.237 nan 8.280 nan 0.000 0.451 213 D N -0.667 119.865 120.400 0.220 0.000 3.012 213 D HA -0.209 4.431 4.640 0.000 0.000 0.222 213 D C 0.481 176.922 176.300 0.235 0.000 1.167 213 D CA 1.170 55.352 54.000 0.303 0.000 0.854 213 D CB -1.538 39.347 40.800 0.141 0.000 1.107 213 D HN 0.536 nan 8.370 nan 0.000 0.421 214 F N 0.044 120.128 119.950 0.224 0.000 2.293 214 F HA -0.063 4.464 4.527 0.000 0.000 0.300 214 F C 1.575 177.293 175.800 -0.136 0.000 1.086 214 F CA 1.099 59.092 58.000 -0.011 0.000 1.375 214 F CB 0.121 39.016 39.000 -0.174 0.000 1.045 214 F HN 0.139 nan 8.300 nan 0.000 0.516 215 H N -1.679 117.650 119.070 0.431 0.000 2.961 215 H HA 0.691 5.248 4.556 0.000 0.000 0.371 215 H C 0.148 175.271 175.328 -0.342 0.000 1.190 215 H CA -0.708 55.405 56.048 0.108 0.000 1.138 215 H CB 1.538 31.423 29.762 0.205 0.000 1.816 215 H HN 0.019 nan 8.280 nan 0.000 0.551 216 G N -0.630 107.556 108.800 -1.024 0.000 2.466 216 G HA2 0.210 4.171 3.960 0.000 0.000 0.291 216 G HA3 0.210 4.171 3.960 0.000 0.000 0.291 216 G C 0.463 174.503 174.900 -1.433 0.000 1.460 216 G CA -0.087 44.114 45.100 -1.498 0.000 0.791 216 G HN 0.513 nan 8.290 nan 0.000 0.505 217 S N -1.303 113.738 115.700 -1.100 0.000 2.520 217 S HA -0.161 4.309 4.470 0.000 0.000 0.249 217 S C 1.575 176.084 174.600 -0.152 0.000 0.983 217 S CA 2.011 59.841 58.200 -0.615 0.000 0.958 217 S CB -0.694 62.298 63.200 -0.348 0.000 0.750 217 S HN 1.230 nan 8.310 nan 0.000 0.527 218 W N 0.974 122.271 121.300 -0.005 0.000 3.292 218 W HA 0.555 5.215 4.660 0.000 0.000 0.263 218 W C 0.234 176.809 176.519 0.092 0.000 1.318 218 W CA -0.921 56.454 57.345 0.051 0.000 1.663 218 W CB -0.441 29.052 29.460 0.056 0.000 1.114 218 W HN 0.151 nan 8.180 nan 0.000 0.706 219 E N 1.012 121.125 120.200 -0.145 0.000 2.263 219 E HA 0.179 4.529 4.350 0.000 0.000 0.264 219 E C 0.708 177.326 176.600 0.030 0.000 0.923 219 E CA -0.836 55.542 56.400 -0.038 0.000 0.802 219 E CB 1.478 31.098 29.700 -0.134 0.000 1.228 219 E HN 0.101 nan 8.360 nan 0.000 0.417 220 K N -0.126 120.275 120.400 0.002 0.000 2.387 220 K HA 0.260 4.580 4.320 0.000 0.000 0.198 220 K C -0.028 176.504 176.600 -0.115 0.000 1.022 220 K CA -0.010 56.264 56.287 -0.020 0.000 1.128 220 K CB 0.546 33.038 32.500 -0.014 0.000 0.853 220 K HN 0.032 nan 8.250 nan 0.000 0.523 221 V N 2.189 121.980 119.914 -0.206 0.000 2.760 221 V HA 0.132 4.252 4.120 0.000 0.000 0.309 221 V C -0.183 175.420 176.094 -0.818 0.000 1.077 221 V CA -0.888 61.160 62.300 -0.420 0.000 0.910 221 V CB 2.213 33.841 31.823 -0.325 0.000 1.008 221 V HN 0.477 nan 8.190 nan 0.000 0.424 222 T N 1.743 115.511 114.554 -1.308 0.000 2.932 222 T HA 0.617 4.967 4.350 0.000 0.000 0.312 222 T C 0.173 174.059 174.700 -1.357 0.000 1.071 222 T CA 0.355 61.111 62.100 -2.239 0.000 1.128 222 T CB 1.180 68.269 68.868 -2.965 0.000 0.984 222 T HN 1.410 nan 8.240 nan 0.000 0.549 223 G N 0.553 108.758 108.800 -0.991 0.000 2.632 223 G HA2 0.403 4.364 3.960 0.000 0.000 0.292 223 G HA3 0.403 4.364 3.960 0.000 0.000 0.292 223 G C -1.607 173.504 174.900 0.352 0.000 1.465 223 G CA -0.851 44.017 45.100 -0.388 0.000 0.824 223 G HN 0.977 nan 8.290 nan 0.000 0.509 224 H N 0.569 119.920 119.070 0.469 0.000 2.525 224 H HA 0.191 4.747 4.556 0.000 0.000 0.339 224 H C 1.385 177.016 175.328 0.506 0.000 1.109 224 H CA -0.012 56.339 56.048 0.505 0.000 1.352 224 H CB 1.904 31.879 29.762 0.355 0.000 1.461 224 H HN 0.585 nan 8.280 nan 0.000 0.533 225 N N 1.875 120.765 118.700 0.317 0.000 2.120 225 N HA -0.170 4.570 4.740 0.000 0.000 0.188 225 N C 0.049 175.892 175.510 0.555 0.000 1.024 225 N CA 1.322 54.595 53.050 0.372 0.000 0.852 225 N CB 0.225 38.816 38.487 0.173 0.000 1.003 225 N HN 0.280 nan 8.380 nan 0.000 0.424 226 S N 0.247 116.393 115.700 0.743 0.000 2.317 226 S HA 0.363 4.833 4.470 0.000 0.000 0.144 226 S C -2.920 171.820 174.600 0.233 0.000 1.660 226 S CA -1.306 57.235 58.200 0.568 0.000 1.273 226 S CB 0.513 63.964 63.200 0.418 0.000 1.330 226 S HN 0.165 nan 8.310 nan 0.000 0.395 227 P HA 0.144 nan 4.420 nan 0.000 0.282 227 P C 0.920 178.024 177.300 -0.327 0.000 1.262 227 P CA -0.556 62.438 63.100 -0.176 0.000 0.773 227 P CB 1.291 32.952 31.700 -0.064 0.000 0.879 228 L N 4.613 125.590 121.223 -0.411 0.000 2.046 228 L HA -0.029 4.312 4.340 0.000 0.000 0.208 228 L C 0.261 176.630 176.870 -0.836 0.000 1.077 228 L CA 1.951 56.361 54.840 -0.717 0.000 0.747 228 L CB -0.999 40.529 42.059 -0.884 0.000 0.896 228 L HN 0.300 nan 8.230 nan 0.000 0.432 229 Y N -1.123 119.053 120.300 -0.207 0.000 2.773 229 Y HA 0.461 5.011 4.550 0.000 0.000 0.323 229 Y C 0.280 176.107 175.900 -0.122 0.000 1.183 229 Y CA -1.551 56.457 58.100 -0.153 0.000 1.144 229 Y CB 0.534 38.937 38.460 -0.095 0.000 1.340 229 Y HN -0.100 nan 8.280 nan 0.000 0.531 230 K N 0.697 121.162 120.400 0.110 0.000 2.177 230 K HA 0.709 5.030 4.320 0.000 0.000 0.238 230 K C -0.927 175.713 176.600 0.066 0.000 1.015 230 K CA -1.080 55.239 56.287 0.054 0.000 0.922 230 K CB 1.307 33.825 32.500 0.031 0.000 1.127 230 K HN 0.662 nan 8.250 nan 0.000 0.469 231 R N 0.720 121.254 120.500 0.058 0.000 2.540 231 R HA 0.136 4.477 4.340 0.000 0.000 0.287 231 R C 0.687 177.005 176.300 0.030 0.000 0.980 231 R CA -0.762 55.368 56.100 0.049 0.000 0.966 231 R CB 0.868 31.201 30.300 0.054 0.000 1.106 231 R HN 0.669 nan 8.270 nan 0.000 0.480 232 Q N 1.305 121.117 119.800 0.020 0.000 2.156 232 Q HA -0.256 4.085 4.340 0.000 0.000 0.211 232 Q C 0.803 176.808 176.000 0.009 0.000 0.995 232 Q CA 2.125 57.934 55.803 0.010 0.000 0.877 232 Q CB -0.162 28.579 28.738 0.006 0.000 0.920 232 Q HN 0.613 nan 8.270 nan 0.000 0.416 233 E N 0.631 120.837 120.200 0.011 0.000 2.501 233 E HA -0.102 4.249 4.350 0.000 0.000 0.203 233 E C -0.164 176.440 176.600 0.007 0.000 1.072 233 E CA 0.708 57.111 56.400 0.004 0.000 0.885 233 E CB -0.038 29.661 29.700 -0.002 0.000 0.813 233 E HN 0.373 nan 8.360 nan 0.000 0.556 234 Q N -0.368 119.441 119.800 0.015 0.000 2.345 234 Q HA 0.604 4.944 4.340 0.000 0.000 0.268 234 Q C -0.735 175.276 176.000 0.017 0.000 1.054 234 Q CA -0.730 55.086 55.803 0.022 0.000 0.835 234 Q CB 2.324 31.086 28.738 0.039 0.000 1.339 234 Q HN 0.117 nan 8.270 nan 0.000 0.447 235 S N -0.464 115.247 115.700 0.018 0.000 2.578 235 S HA 0.823 5.293 4.470 0.000 0.000 0.272 235 S C 0.070 174.679 174.600 0.015 0.000 1.145 235 S CA -0.206 58.002 58.200 0.013 0.000 0.835 235 S CB 1.321 64.525 63.200 0.007 0.000 1.104 235 S HN 1.134 nan 8.310 nan 0.000 0.458 236 G N 1.699 110.506 108.800 0.011 0.000 2.527 236 G HA2 0.106 4.066 3.960 0.000 0.000 0.262 236 G HA3 0.106 4.066 3.960 0.000 0.000 0.262 236 G C 1.033 175.942 174.900 0.015 0.000 1.153 236 G CA 1.069 46.176 45.100 0.011 0.000 0.954 236 G HN 1.999 nan 8.290 nan 0.000 0.552 237 A N -0.241 122.590 122.820 0.019 0.000 1.872 237 A HA 0.456 4.776 4.320 0.000 0.000 0.214 237 A C 2.993 180.601 177.584 0.040 0.000 1.187 237 A CA 3.439 55.490 52.037 0.024 0.000 0.614 237 A CB -1.092 17.923 19.000 0.024 0.000 0.826 237 A HN 2.359 nan 8.150 nan 0.000 0.442 238 A N -0.156 122.695 122.820 0.053 0.000 2.139 238 A HA 0.132 4.452 4.320 0.000 0.000 0.221 238 A C 2.284 179.904 177.584 0.060 0.000 1.159 238 A CA 1.867 53.953 52.037 0.081 0.000 0.662 238 A CB -0.772 18.277 19.000 0.082 0.000 0.796 238 A HN 1.041 nan 8.150 nan 0.000 0.463 239 A N -0.550 122.290 122.820 0.033 0.000 2.015 239 A HA 0.011 4.331 4.320 0.000 0.000 0.219 239 A C 2.307 179.887 177.584 -0.006 0.000 1.163 239 A CA 1.737 53.784 52.037 0.016 0.000 0.646 239 A CB -0.521 18.487 19.000 0.012 0.000 0.806 239 A HN 0.478 nan 8.150 nan 0.000 0.448 240 S N 0.101 115.800 115.700 -0.001 0.000 2.461 240 S HA 0.091 4.562 4.470 0.000 0.000 0.228 240 S C 0.933 175.486 174.600 -0.078 0.000 1.005 240 S CA 0.115 58.306 58.200 -0.015 0.000 0.942 240 S CB -0.360 62.854 63.200 0.023 0.000 0.776 240 S HN 0.511 nan 8.310 nan 0.000 0.514 241 L N 3.432 124.618 121.223 -0.061 0.000 4.127 241 L HA 0.031 4.371 4.340 0.000 0.000 0.248 241 L C 0.030 176.476 176.870 -0.706 0.000 1.496 241 L CA -0.118 54.631 54.840 -0.153 0.000 1.022 241 L CB -1.824 40.191 42.059 -0.073 0.000 1.484 241 L HN 0.496 nan 8.230 nan 0.000 0.436 242 N N -4.019 114.007 118.700 -1.123 0.000 2.823 242 N HA 0.291 5.031 4.740 0.000 0.000 0.251 242 N C 0.363 175.251 175.510 -1.037 0.000 1.392 242 N CA -0.975 51.337 53.050 -1.229 0.000 0.864 242 N CB 1.090 39.275 38.487 -0.504 0.000 1.481 242 N HN -0.246 nan 8.380 nan 0.000 0.508 243 V N -0.082 119.407 119.914 -0.708 0.000 2.214 243 V HA -0.310 3.811 4.120 0.000 0.000 0.247 243 V C 1.900 177.862 176.094 -0.220 0.000 1.051 243 V CA 2.470 64.585 62.300 -0.308 0.000 1.003 243 V CB -0.999 30.617 31.823 -0.346 0.000 0.635 243 V HN 0.980 nan 8.190 nan 0.000 0.447 244 D N 0.276 120.466 120.400 -0.349 0.000 2.157 244 D HA -0.252 4.388 4.640 0.000 0.000 0.191 244 D C 2.032 178.362 176.300 0.050 0.000 1.004 244 D CA 2.028 55.989 54.000 -0.066 0.000 0.854 244 D CB -0.286 40.532 40.800 0.029 0.000 0.936 244 D HN 0.428 nan 8.370 nan 0.000 0.446 245 A N 0.462 123.262 122.820 -0.032 0.000 1.873 245 A HA -0.059 4.261 4.320 0.000 0.000 0.218 245 A C 2.470 180.097 177.584 0.072 0.000 1.193 245 A CA 2.856 54.898 52.037 0.007 0.000 0.629 245 A CB -1.377 17.592 19.000 -0.052 0.000 0.826 245 A HN 0.385 nan 8.150 nan 0.000 0.447 246 A N -0.845 122.035 122.820 0.100 0.000 1.940 246 A HA -0.022 4.298 4.320 0.000 0.000 0.219 246 A C 2.264 180.035 177.584 0.311 0.000 1.176 246 A CA 1.926 54.111 52.037 0.247 0.000 0.631 246 A CB -0.931 18.267 19.000 0.330 0.000 0.814 246 A HN 0.419 nan 8.150 nan 0.000 0.446 247 V N -0.060 119.992 119.914 0.230 0.000 2.307 247 V HA -0.236 3.884 4.120 0.000 0.000 0.245 247 V C 2.725 178.956 176.094 0.228 0.000 1.045 247 V CA 1.986 64.439 62.300 0.256 0.000 1.024 247 V CB -0.699 31.296 31.823 0.285 0.000 0.651 247 V HN 0.555 nan 8.190 nan 0.000 0.449 248 Q N -0.404 119.499 119.800 0.173 0.000 2.124 248 Q HA -0.224 4.116 4.340 0.000 0.000 0.202 248 Q C 2.241 178.284 176.000 0.073 0.000 0.977 248 Q CA 1.287 57.158 55.803 0.113 0.000 0.850 248 Q CB -0.493 28.299 28.738 0.090 0.000 0.901 248 Q HN 0.574 nan 8.270 nan 0.000 0.429 249 Q N -0.850 118.989 119.800 0.065 0.000 2.291 249 Q HA -0.152 4.189 4.340 0.000 0.000 0.206 249 Q C 1.222 177.099 176.000 -0.206 0.000 0.976 249 Q CA 0.973 56.743 55.803 -0.055 0.000 0.875 249 Q CB -0.012 28.701 28.738 -0.040 0.000 0.927 249 Q HN 0.456 nan 8.270 nan 0.000 0.450 250 W N -0.420 120.885 121.300 0.008 0.000 2.630 250 W HA 0.119 4.780 4.660 0.001 0.000 0.271 250 W C 1.949 178.473 176.519 0.008 0.000 1.244 250 W CA 0.024 57.368 57.345 -0.002 0.000 1.353 250 W CB -0.073 29.382 29.460 -0.009 0.000 1.080 250 W HN 0.033 nan 8.180 nan 0.000 0.594 251 L N -0.142 121.189 121.223 0.180 0.000 2.023 251 L HA -0.221 4.119 4.340 0.000 0.000 0.205 251 L C 2.431 179.328 176.870 0.045 0.000 1.073 251 L CA 1.385 56.293 54.840 0.113 0.000 0.745 251 L CB -1.140 40.975 42.059 0.094 0.000 0.900 251 L HN -0.046 nan 8.230 nan 0.000 0.435 252 Q N 0.204 120.012 119.800 0.014 0.000 2.217 252 Q HA -0.258 4.083 4.340 0.000 0.000 0.209 252 Q C 1.819 177.794 176.000 -0.043 0.000 0.988 252 Q CA 1.596 57.389 55.803 -0.017 0.000 0.878 252 Q CB -0.059 28.660 28.738 -0.030 0.000 0.909 252 Q HN 0.412 nan 8.270 nan 0.000 0.424 253 K N -1.536 118.812 120.400 -0.085 0.000 2.444 253 K HA 0.064 4.384 4.320 0.000 0.000 0.193 253 K C 0.780 177.351 176.600 -0.048 0.000 1.024 253 K CA 0.557 56.779 56.287 -0.110 0.000 1.077 253 K CB 0.822 33.176 32.500 -0.243 0.000 0.833 253 K HN 0.358 nan 8.250 nan 0.000 0.517 254 G N 0.818 109.620 108.800 0.003 0.000 2.318 254 G HA2 -0.173 3.788 3.960 0.000 0.000 0.172 254 G HA3 -0.173 3.788 3.960 0.000 0.000 0.172 254 G C 0.071 175.020 174.900 0.082 0.000 1.002 254 G CA -0.547 44.575 45.100 0.036 0.000 0.697 254 G HN 0.204 nan 8.290 nan 0.000 0.483 255 T N 3.442 118.073 114.554 0.129 0.000 2.761 255 T HA 0.505 4.856 4.350 0.000 0.000 0.296 255 T C -2.451 172.320 174.700 0.120 0.000 0.934 255 T CA -0.709 61.495 62.100 0.173 0.000 1.091 255 T CB 1.724 70.775 68.868 0.305 0.000 0.896 255 T HN 0.095 nan 8.240 nan 0.000 0.515 256 P HA 0.257 nan 4.420 nan 0.000 0.271 256 P C 0.677 178.017 177.300 0.067 0.000 1.226 256 P CA -0.340 62.801 63.100 0.069 0.000 0.765 256 P CB 0.499 32.236 31.700 0.061 0.000 0.835 257 A N 3.646 126.496 122.820 0.050 0.000 2.009 257 A HA -0.253 4.067 4.320 0.000 0.000 0.222 257 A C 2.060 179.660 177.584 0.028 0.000 1.175 257 A CA 2.497 54.556 52.037 0.037 0.000 0.651 257 A CB -1.532 17.476 19.000 0.012 0.000 0.815 257 A HN 0.598 nan 8.150 nan 0.000 0.459 258 S N -1.226 114.491 115.700 0.029 0.000 2.515 258 S HA 0.013 4.483 4.470 0.000 0.000 0.231 258 S C 1.505 176.127 174.600 0.037 0.000 0.987 258 S CA 1.158 59.371 58.200 0.022 0.000 0.936 258 S CB -0.089 63.125 63.200 0.023 0.000 0.766 258 S HN 0.641 nan 8.310 nan 0.000 0.528 259 K N -0.166 120.271 120.400 0.062 0.000 2.354 259 K HA 0.330 4.651 4.320 0.000 0.000 0.194 259 K C -0.267 176.390 176.600 0.095 0.000 1.038 259 K CA -0.246 56.101 56.287 0.100 0.000 1.052 259 K CB 0.177 32.744 32.500 0.112 0.000 0.861 259 K HN 0.282 nan 8.250 nan 0.000 0.535 260 L N 2.323 123.582 121.223 0.060 0.000 2.290 260 L HA 0.259 4.600 4.340 0.000 0.000 0.284 260 L C -0.839 176.037 176.870 0.010 0.000 1.078 260 L CA -0.163 54.694 54.840 0.028 0.000 0.815 260 L CB 0.602 42.691 42.059 0.050 0.000 1.162 260 L HN -0.075 nan 8.230 nan 0.000 0.435 261 I N 6.276 126.844 120.570 -0.003 0.000 2.389 261 I HA 0.204 4.374 4.170 0.000 0.000 0.288 261 I C -0.417 175.691 176.117 -0.015 0.000 0.999 261 I CA -0.954 60.342 61.300 -0.008 0.000 1.129 261 I CB 1.348 39.354 38.000 0.009 0.000 1.288 261 I HN 0.445 nan 8.210 nan 0.000 0.444 262 L N 6.395 127.613 121.223 -0.008 0.000 2.485 262 L HA 0.426 4.766 4.340 0.000 0.000 0.279 262 L C 0.772 177.638 176.870 -0.007 0.000 1.124 262 L CA 0.260 55.097 54.840 -0.005 0.000 0.888 262 L CB 0.127 42.201 42.059 0.026 0.000 1.217 262 L HN 0.725 nan 8.230 nan 0.000 0.464 263 G N 5.931 114.729 108.800 -0.003 0.000 2.432 263 G HA2 0.502 4.462 3.960 0.000 0.000 0.257 263 G HA3 0.502 4.462 3.960 0.000 0.000 0.257 263 G C -0.539 174.447 174.900 0.143 0.000 1.238 263 G CA -0.565 44.600 45.100 0.108 0.000 0.838 263 G HN 0.602 nan 8.290 nan 0.000 0.547 264 M N 3.208 122.964 119.600 0.261 0.000 2.501 264 M HA 0.372 4.852 4.480 0.000 0.000 0.293 264 M C -2.625 173.923 176.300 0.413 0.000 1.192 264 M CA -1.820 53.617 55.300 0.228 0.000 0.886 264 M CB 3.666 36.081 32.600 -0.309 0.000 1.710 264 M HN 0.283 nan 8.290 nan 0.000 0.457 265 P HA 0.261 nan 4.420 nan 0.000 0.300 265 P C -0.328 177.061 177.300 0.148 0.000 1.326 265 P CA -0.421 62.699 63.100 0.032 0.000 0.844 265 P CB 1.020 32.360 31.700 -0.600 0.000 0.992 266 T N 0.305 114.992 114.554 0.222 0.000 3.264 266 T HA 0.318 4.668 4.350 0.000 0.000 0.257 266 T C 0.132 174.978 174.700 0.242 0.000 0.976 266 T CA -0.306 61.900 62.100 0.176 0.000 0.908 266 T CB -1.198 67.807 68.868 0.229 0.000 1.082 266 T HN 0.474 nan 8.240 nan 0.000 0.567 267 Y N -1.901 118.498 120.300 0.164 0.000 2.588 267 Y HA 0.845 5.395 4.550 0.000 0.000 0.343 267 Y C -0.249 175.739 175.900 0.147 0.000 1.065 267 Y CA -1.947 56.228 58.100 0.125 0.000 1.038 267 Y CB 1.027 39.556 38.460 0.115 0.000 1.297 267 Y HN 0.145 nan 8.280 nan 0.000 0.467 268 G N 1.428 110.386 108.800 0.264 0.000 2.630 268 G HA2 0.691 4.651 3.960 0.000 0.000 0.296 268 G HA3 0.691 4.651 3.960 0.000 0.000 0.296 268 G C -1.631 173.414 174.900 0.241 0.000 1.285 268 G CA -1.652 43.553 45.100 0.176 0.000 0.958 268 G HN 0.673 nan 8.290 nan 0.000 0.479 269 R N 0.235 120.840 120.500 0.174 0.000 2.393 269 R HA 0.528 4.869 4.340 0.000 0.000 0.310 269 R C -0.268 176.090 176.300 0.097 0.000 0.968 269 R CA -0.493 55.680 56.100 0.122 0.000 0.867 269 R CB 1.819 32.165 30.300 0.076 0.000 1.124 269 R HN 0.637 nan 8.270 nan 0.000 0.450 270 S N 2.340 118.053 115.700 0.021 0.000 2.549 270 S HA 0.676 5.146 4.470 0.000 0.000 0.297 270 S C -0.541 174.042 174.600 -0.029 0.000 1.115 270 S CA -0.683 57.608 58.200 0.151 0.000 1.059 270 S CB 0.945 64.262 63.200 0.194 0.000 1.046 270 S HN 0.343 nan 8.310 nan 0.000 0.506 271 F N -0.037 120.045 119.950 0.222 0.000 2.611 271 F HA 0.604 5.131 4.527 0.000 0.000 0.324 271 F C 0.562 176.443 175.800 0.135 0.000 1.061 271 F CA -0.873 57.188 58.000 0.101 0.000 0.954 271 F CB 2.033 41.007 39.000 -0.045 0.000 1.301 271 F HN 0.482 nan 8.300 nan 0.000 0.482 272 T N 2.912 117.629 114.554 0.272 0.000 2.770 272 T HA 0.514 4.864 4.350 0.000 0.000 0.283 272 T C -0.267 174.503 174.700 0.117 0.000 0.988 272 T CA -0.559 61.652 62.100 0.185 0.000 0.957 272 T CB 0.478 69.420 68.868 0.123 0.000 0.930 272 T HN 0.290 nan 8.240 nan 0.000 0.443 273 L N 2.705 123.981 121.223 0.088 0.000 2.416 273 L HA 0.270 4.611 4.340 0.000 0.000 0.272 273 L C 1.774 178.637 176.870 -0.012 0.000 1.161 273 L CA -0.518 54.316 54.840 -0.010 0.000 0.845 273 L CB 0.473 42.527 42.059 -0.009 0.000 1.119 273 L HN 0.799 nan 8.230 nan 0.000 0.464 274 A N 2.413 125.205 122.820 -0.047 0.000 1.972 274 A HA -0.079 4.242 4.320 0.000 0.000 0.219 274 A C 1.141 178.708 177.584 -0.028 0.000 1.169 274 A CA 1.423 53.440 52.037 -0.033 0.000 0.635 274 A CB -0.036 18.934 19.000 -0.049 0.000 0.810 274 A HN 0.609 nan 8.150 nan 0.000 0.446 275 S N -0.998 114.676 115.700 -0.044 0.000 2.677 275 S HA 0.368 4.838 4.470 0.000 0.000 0.283 275 S C 0.428 175.002 174.600 -0.043 0.000 1.159 275 S CA 0.116 58.295 58.200 -0.036 0.000 1.001 275 S CB 1.356 64.531 63.200 -0.043 0.000 1.032 275 S HN 0.568 nan 8.310 nan 0.000 0.487 276 S N 3.314 119.002 115.700 -0.020 0.000 2.803 276 S HA 0.075 4.545 4.470 0.000 0.000 0.226 276 S C 0.949 175.519 174.600 -0.050 0.000 0.962 276 S CA 0.146 58.334 58.200 -0.019 0.000 0.968 276 S CB -0.267 62.947 63.200 0.024 0.000 0.786 276 S HN 0.516 nan 8.310 nan 0.000 0.527 277 S N 0.944 116.608 115.700 -0.059 0.000 2.539 277 S HA 0.147 4.617 4.470 0.000 0.000 0.226 277 S C 0.295 174.845 174.600 -0.085 0.000 1.054 277 S CA -0.191 57.975 58.200 -0.057 0.000 0.910 277 S CB 0.067 63.249 63.200 -0.030 0.000 0.818 277 S HN 0.551 nan 8.310 nan 0.000 0.490 278 D N 3.089 123.429 120.400 -0.100 0.000 2.518 278 D HA 0.185 4.825 4.640 0.000 0.000 0.230 278 D C 0.025 176.225 176.300 -0.166 0.000 1.138 278 D CA -0.094 53.837 54.000 -0.115 0.000 0.964 278 D CB 0.362 41.096 40.800 -0.112 0.000 1.011 278 D HN 0.192 nan 8.370 nan 0.000 0.517 279 T N 0.972 115.412 114.554 -0.190 0.000 3.213 279 T HA 0.275 4.625 4.350 0.000 0.000 0.240 279 T C 0.506 175.235 174.700 0.048 0.000 1.033 279 T CA -0.908 61.062 62.100 -0.218 0.000 1.087 279 T CB -0.254 68.094 68.868 -0.866 0.000 1.119 279 T HN 0.371 nan 8.240 nan 0.000 0.571 280 R N -0.636 119.855 120.500 -0.014 0.000 2.873 280 R HA 0.703 5.043 4.340 0.000 0.000 0.264 280 R C -0.598 175.626 176.300 -0.126 0.000 1.026 280 R CA -1.072 55.080 56.100 0.087 0.000 1.002 280 R CB 1.490 31.816 30.300 0.044 0.000 1.174 280 R HN 0.070 nan 8.270 nan 0.000 0.488 281 V N 2.144 122.040 119.914 -0.030 0.000 2.382 281 V HA 0.369 4.489 4.120 0.000 0.000 0.250 281 V C 0.556 176.482 176.094 -0.281 0.000 1.069 281 V CA 1.624 63.819 62.300 -0.175 0.000 1.130 281 V CB -0.488 31.389 31.823 0.089 0.000 1.165 281 V HN 1.124 nan 8.190 nan 0.000 0.483 282 G N 4.106 112.610 108.800 -0.494 0.000 2.870 282 G HA2 0.116 4.077 3.960 0.000 0.000 0.216 282 G HA3 0.116 4.077 3.960 0.000 0.000 0.216 282 G C 0.359 175.019 174.900 -0.401 0.000 0.973 282 G CA 0.027 44.887 45.100 -0.400 0.000 0.807 282 G HN 1.573 nan 8.290 nan 0.000 0.573 283 A N 0.489 123.011 122.820 -0.498 0.000 2.386 283 A HA 0.687 5.007 4.320 0.000 0.000 0.246 283 A C -2.235 175.103 177.584 -0.410 0.000 1.089 283 A CA -0.778 51.012 52.037 -0.410 0.000 0.790 283 A CB 0.039 18.785 19.000 -0.424 0.000 1.042 283 A HN 0.084 nan 8.150 nan 0.000 0.497 284 P HA 0.363 nan 4.420 nan 0.000 0.276 284 P C -0.876 176.305 177.300 -0.199 0.000 1.243 284 P CA 0.430 63.406 63.100 -0.206 0.000 0.768 284 P CB 1.056 32.676 31.700 -0.132 0.000 0.856 285 A N 2.629 125.348 122.820 -0.167 0.000 2.303 285 A HA 0.465 4.786 4.320 0.000 0.000 0.320 285 A C 1.067 178.651 177.584 0.001 0.000 1.192 285 A CA -0.268 51.727 52.037 -0.069 0.000 0.821 285 A CB 0.407 19.407 19.000 0.001 0.000 1.188 285 A HN 0.535 nan 8.150 nan 0.000 0.492 286 T N -0.510 114.057 114.554 0.022 0.000 3.169 286 T HA 0.491 4.841 4.350 0.000 0.000 0.250 286 T C 0.893 175.623 174.700 0.049 0.000 1.111 286 T CA 0.740 62.857 62.100 0.028 0.000 1.010 286 T CB -0.450 68.431 68.868 0.023 0.000 0.984 286 T HN 2.220 nan 8.240 nan 0.000 0.537 287 G N 0.422 109.267 108.800 0.074 0.000 2.339 287 G HA2 0.279 4.240 3.960 0.000 0.000 0.275 287 G HA3 0.279 4.240 3.960 0.000 0.000 0.275 287 G C -0.836 174.107 174.900 0.071 0.000 1.323 287 G CA -0.564 44.579 45.100 0.071 0.000 0.927 287 G HN 0.278 nan 8.290 nan 0.000 0.486 288 S N -0.452 115.274 115.700 0.042 0.000 2.569 288 S HA 0.485 4.956 4.470 0.000 0.000 0.274 288 S C 1.041 175.679 174.600 0.064 0.000 1.353 288 S CA 0.447 58.655 58.200 0.014 0.000 1.023 288 S CB 0.834 64.053 63.200 0.032 0.000 0.876 288 S HN 1.520 nan 8.310 nan 0.000 0.540 289 G N 0.852 109.693 108.800 0.068 0.000 2.476 289 G HA2 0.409 4.369 3.960 0.000 0.000 0.269 289 G HA3 0.409 4.369 3.960 0.000 0.000 0.269 289 G C -0.278 174.700 174.900 0.130 0.000 1.195 289 G CA -0.695 44.493 45.100 0.148 0.000 0.843 289 G HN 0.629 nan 8.290 nan 0.000 0.545 290 T N 3.372 118.012 114.554 0.144 0.000 2.867 290 T HA 0.103 4.454 4.350 0.000 0.000 0.290 290 T C -1.904 172.869 174.700 0.123 0.000 1.025 290 T CA -0.029 62.141 62.100 0.117 0.000 1.146 290 T CB 0.434 69.367 68.868 0.108 0.000 1.024 290 T HN 0.281 nan 8.240 nan 0.000 0.519 291 P HA 0.184 nan 4.420 nan 0.000 0.266 291 P C 0.437 177.807 177.300 0.117 0.000 1.193 291 P CA -0.055 63.104 63.100 0.099 0.000 0.770 291 P CB 0.377 32.124 31.700 0.079 0.000 0.836 292 G N 3.236 112.116 108.800 0.133 0.000 2.444 292 G HA2 0.234 4.194 3.960 0.000 0.000 0.268 292 G HA3 0.234 4.194 3.960 0.000 0.000 0.268 292 G C -1.478 173.504 174.900 0.137 0.000 1.203 292 G CA -1.150 44.047 45.100 0.162 0.000 0.835 292 G HN 0.319 nan 8.290 nan 0.000 0.543 293 P HA -0.173 nan 4.420 nan 0.000 0.216 293 P C 1.050 178.245 177.300 -0.174 0.000 1.153 293 P CA 1.476 64.519 63.100 -0.094 0.000 0.858 293 P CB 0.099 31.664 31.700 -0.225 0.000 0.789 294 F N 0.178 120.258 119.950 0.217 0.000 2.374 294 F HA 0.018 4.545 4.527 0.000 0.000 0.291 294 F C 2.624 178.565 175.800 0.235 0.000 1.084 294 F CA 1.553 59.708 58.000 0.258 0.000 1.413 294 F CB -1.647 37.608 39.000 0.425 0.000 1.099 294 F HN -0.065 nan 8.300 nan 0.000 0.534 295 T N -2.354 112.430 114.554 0.383 0.000 3.043 295 T HA -0.028 4.322 4.350 0.000 0.000 0.263 295 T C 0.895 175.716 174.700 0.202 0.000 1.094 295 T CA 0.160 62.424 62.100 0.274 0.000 1.127 295 T CB -0.577 68.410 68.868 0.198 0.000 0.905 295 T HN 0.214 nan 8.240 nan 0.000 0.490 296 K N 1.480 121.979 120.400 0.164 0.000 3.177 296 K HA -0.206 4.114 4.320 0.000 0.000 0.266 296 K C -0.211 176.452 176.600 0.105 0.000 0.937 296 K CA 0.807 57.164 56.287 0.117 0.000 0.702 296 K CB -1.590 30.973 32.500 0.104 0.000 1.365 296 K HN 0.741 nan 8.250 nan 0.000 0.466 297 E N 0.217 120.481 120.200 0.106 0.000 2.317 297 E HA 0.281 4.631 4.350 0.000 0.000 0.270 297 E C 0.051 176.702 176.600 0.084 0.000 0.899 297 E CA -0.447 56.007 56.400 0.090 0.000 0.814 297 E CB 1.313 31.068 29.700 0.092 0.000 1.296 297 E HN 0.323 nan 8.360 nan 0.000 0.404 298 G N 1.573 110.419 108.800 0.076 0.000 2.484 298 G HA2 0.334 4.295 3.960 0.000 0.000 0.235 298 G HA3 0.334 4.295 3.960 0.000 0.000 0.235 298 G C 0.978 175.913 174.900 0.059 0.000 1.282 298 G CA 0.523 45.666 45.100 0.072 0.000 0.857 298 G HN 0.994 nan 8.290 nan 0.000 0.571 299 G N 0.247 109.071 108.800 0.040 0.000 2.176 299 G HA2 0.007 3.967 3.960 0.000 0.000 0.253 299 G HA3 0.007 3.967 3.960 0.000 0.000 0.253 299 G C 0.170 175.082 174.900 0.020 0.000 0.979 299 G CA 1.373 46.461 45.100 -0.020 0.000 0.641 299 G HN 1.888 nan 8.290 nan 0.000 0.530 300 M N -1.309 118.331 119.600 0.066 0.000 2.575 300 M HA 0.918 5.398 4.480 0.000 0.000 0.284 300 M C -1.148 175.207 176.300 0.092 0.000 1.253 300 M CA -1.136 54.222 55.300 0.096 0.000 0.861 300 M CB 1.922 34.551 32.600 0.048 0.000 1.733 300 M HN 0.216 nan 8.290 nan 0.000 0.462 301 L N 1.411 122.694 121.223 0.101 0.000 2.545 301 L HA 0.909 5.249 4.340 0.000 0.000 0.258 301 L C -0.643 176.233 176.870 0.010 0.000 0.942 301 L CA -1.182 53.675 54.840 0.029 0.000 0.855 301 L CB 2.288 44.323 42.059 -0.040 0.000 1.374 301 L HN 1.121 nan 8.230 nan 0.000 0.411 302 A N 0.615 123.343 122.820 -0.154 0.000 2.332 302 A HA 0.254 4.574 4.320 0.000 0.000 0.258 302 A C 0.357 177.771 177.584 -0.284 0.000 1.087 302 A CA 0.065 51.945 52.037 -0.261 0.000 0.802 302 A CB 0.160 18.672 19.000 -0.813 0.000 1.042 302 A HN 0.794 nan 8.150 nan 0.000 0.489 303 Y N 1.561 121.733 120.300 -0.213 0.000 2.207 303 Y HA -0.330 4.221 4.550 0.001 0.000 0.287 303 Y C 1.865 177.631 175.900 -0.225 0.000 1.156 303 Y CA 2.783 60.781 58.100 -0.170 0.000 1.182 303 Y CB -0.691 37.743 38.460 -0.043 0.000 0.979 303 Y HN 0.799 nan 8.280 nan 0.000 0.521 304 Y N -0.743 119.395 120.300 -0.269 0.000 2.639 304 Y HA 0.074 4.624 4.550 0.000 0.000 0.297 304 Y C 1.575 177.296 175.900 -0.299 0.000 1.151 304 Y CA 0.845 58.675 58.100 -0.450 0.000 1.335 304 Y CB -1.055 37.110 38.460 -0.491 0.000 0.994 304 Y HN 0.229 nan 8.280 nan 0.000 0.548 305 E N 0.085 120.084 120.200 -0.335 0.000 2.340 305 E HA 0.004 4.354 4.350 0.000 0.000 0.194 305 E C 1.963 178.397 176.600 -0.276 0.000 0.996 305 E CA 0.606 56.955 56.400 -0.085 0.000 0.869 305 E CB 0.169 29.846 29.700 -0.038 0.000 0.835 305 E HN 0.398 nan 8.360 nan 0.000 0.493 306 V N 0.669 120.210 119.914 -0.621 0.000 2.273 306 V HA -0.261 3.859 4.120 0.000 0.000 0.242 306 V C 2.344 177.946 176.094 -0.820 0.000 1.035 306 V CA 1.105 62.754 62.300 -1.085 0.000 1.013 306 V CB -0.483 30.596 31.823 -1.240 0.000 0.652 306 V HN 0.439 nan 8.190 nan 0.000 0.452 307 c N 0.964 119.119 118.600 -0.741 0.000 2.234 307 c HA -0.340 4.231 4.570 0.000 0.000 0.257 307 c C 3.277 177.228 174.090 -0.232 0.000 1.090 307 c CA 2.459 58.468 56.329 -0.532 0.000 1.810 307 c CB -1.492 40.673 42.510 -0.575 0.000 1.873 307 c HN 0.820 nan 8.230 nan 0.000 0.404 308 S N -1.199 114.431 115.700 -0.117 0.000 2.377 308 S HA -0.273 4.197 4.470 0.000 0.000 0.224 308 S C 0.394 175.081 174.600 0.145 0.000 1.042 308 S CA 1.448 59.669 58.200 0.035 0.000 1.086 308 S CB -1.156 62.109 63.200 0.108 0.000 0.995 308 S HN 0.637 nan 8.310 nan 0.000 0.428 309 W N 4.195 125.430 121.300 -0.108 0.000 3.107 309 W HA -0.053 4.607 4.660 0.001 0.000 0.388 309 W C 0.334 176.807 176.519 -0.077 0.000 0.698 309 W CA 0.176 57.465 57.345 -0.093 0.000 0.668 309 W CB -1.151 28.228 29.460 -0.134 0.000 1.669 309 W HN 0.353 nan 8.180 nan 0.000 0.675 310 K N 2.515 122.943 120.400 0.046 0.000 2.185 310 K HA 0.433 4.753 4.320 0.000 0.000 0.271 310 K C 1.035 177.614 176.600 -0.034 0.000 1.013 310 K CA -0.024 56.265 56.287 0.003 0.000 0.943 310 K CB 0.720 33.211 32.500 -0.014 0.000 0.998 310 K HN 0.542 nan 8.250 nan 0.000 0.468 311 G N 1.027 109.813 108.800 -0.022 0.000 2.372 311 G HA2 -0.151 3.809 3.960 0.000 0.000 0.297 311 G HA3 -0.151 3.809 3.960 0.000 0.000 0.297 311 G C -0.281 174.592 174.900 -0.047 0.000 1.005 311 G CA 0.469 45.548 45.100 -0.034 0.000 1.173 311 G HN 0.725 nan 8.290 nan 0.000 0.511 312 A N -0.310 122.491 122.820 -0.033 0.000 2.485 312 A HA 0.980 5.300 4.320 0.000 0.000 0.292 312 A C 0.017 177.501 177.584 -0.166 0.000 1.147 312 A CA -0.070 51.941 52.037 -0.043 0.000 0.750 312 A CB 1.684 20.779 19.000 0.158 0.000 1.331 312 A HN 0.837 nan 8.150 nan 0.000 0.419 313 T N 1.338 115.630 114.554 -0.436 0.000 2.815 313 T HA 0.444 4.794 4.350 0.000 0.000 0.289 313 T C -0.437 173.918 174.700 -0.574 0.000 1.000 313 T CA -0.333 61.396 62.100 -0.617 0.000 0.958 313 T CB 0.864 69.123 68.868 -1.015 0.000 0.944 313 T HN 0.601 nan 8.240 nan 0.000 0.442 314 K N 3.067 123.289 120.400 -0.297 0.000 2.156 314 K HA 0.458 4.778 4.320 0.000 0.000 0.271 314 K C -0.275 176.152 176.600 -0.288 0.000 0.995 314 K CA -0.654 55.500 56.287 -0.221 0.000 0.890 314 K CB 0.649 33.104 32.500 -0.075 0.000 1.073 314 K HN 0.483 nan 8.250 nan 0.000 0.454 315 Q N 2.454 121.971 119.800 -0.472 0.000 2.633 315 Q HA 0.500 4.841 4.340 0.000 0.000 0.292 315 Q C -0.814 174.938 176.000 -0.413 0.000 1.089 315 Q CA -1.073 54.418 55.803 -0.520 0.000 0.811 315 Q CB 1.951 30.116 28.738 -0.955 0.000 1.472 315 Q HN 0.486 nan 8.270 nan 0.000 0.464 316 R N 0.786 121.135 120.500 -0.251 0.000 2.538 316 R HA 0.528 4.869 4.340 0.000 0.000 0.292 316 R C -0.604 175.686 176.300 -0.017 0.000 1.008 316 R CA -0.558 55.469 56.100 -0.122 0.000 0.896 316 R CB 1.489 31.738 30.300 -0.084 0.000 1.187 316 R HN 0.588 nan 8.270 nan 0.000 0.440 317 I N 4.426 125.030 120.570 0.056 0.000 2.322 317 I HA 0.007 4.177 4.170 0.000 0.000 0.292 317 I C 1.431 177.582 176.117 0.057 0.000 1.060 317 I CA -0.318 61.055 61.300 0.122 0.000 1.309 317 I CB 1.177 39.280 38.000 0.171 0.000 1.415 317 I HN 0.317 nan 8.210 nan 0.000 0.492 318 Q N 3.664 123.496 119.800 0.054 0.000 2.084 318 Q HA -0.167 4.173 4.340 0.000 0.000 0.202 318 Q C 1.329 177.362 176.000 0.055 0.000 0.978 318 Q CA 1.580 57.407 55.803 0.040 0.000 0.844 318 Q CB -0.128 28.630 28.738 0.033 0.000 0.898 318 Q HN 0.615 nan 8.270 nan 0.000 0.426 319 D N 1.081 121.519 120.400 0.063 0.000 2.084 319 D HA -0.147 4.494 4.640 0.000 0.000 0.194 319 D C 1.612 177.992 176.300 0.133 0.000 0.990 319 D CA 1.222 55.267 54.000 0.074 0.000 0.826 319 D CB -0.039 40.798 40.800 0.063 0.000 0.971 319 D HN 0.499 nan 8.370 nan 0.000 0.453 320 Q N 0.453 120.305 119.800 0.087 0.000 2.320 320 Q HA 0.131 4.471 4.340 0.000 0.000 0.201 320 Q C -0.165 175.797 176.000 -0.063 0.000 0.910 320 Q CA -0.097 55.724 55.803 0.030 0.000 0.946 320 Q CB 0.136 28.860 28.738 -0.024 0.000 1.062 320 Q HN 0.132 nan 8.270 nan 0.000 0.503 321 K N 0.522 120.917 120.400 -0.008 0.000 3.078 321 K HA -0.186 4.134 4.320 0.000 0.000 0.261 321 K C -0.545 175.972 176.600 -0.139 0.000 0.947 321 K CA 0.758 57.016 56.287 -0.048 0.000 0.702 321 K CB -1.840 30.662 32.500 0.003 0.000 1.318 321 K HN 0.369 nan 8.250 nan 0.000 0.473 322 V N -4.134 115.661 119.914 -0.199 0.000 3.049 322 V HA 0.789 4.910 4.120 0.000 0.000 0.309 322 V C -2.585 173.377 176.094 -0.219 0.000 1.148 322 V CA -2.203 59.909 62.300 -0.314 0.000 0.990 322 V CB 2.593 33.983 31.823 -0.723 0.000 1.039 322 V HN -0.058 nan 8.190 nan 0.000 0.430 323 P HA 0.666 nan 4.420 nan 0.000 0.289 323 P C -1.982 175.343 177.300 0.041 0.000 1.300 323 P CA -0.437 62.550 63.100 -0.188 0.000 0.828 323 P CB 1.864 33.335 31.700 -0.381 0.000 1.235 324 Y N -1.614 118.663 120.300 -0.038 0.000 2.624 324 Y HA 0.748 5.298 4.550 0.000 0.000 0.334 324 Y C -1.192 174.679 175.900 -0.048 0.000 1.155 324 Y CA -1.406 56.638 58.100 -0.094 0.000 1.046 324 Y CB 0.498 38.646 38.460 -0.521 0.000 1.316 324 Y HN 0.350 nan 8.280 nan 0.000 0.457 325 I N 0.920 121.562 120.570 0.120 0.000 3.145 325 I HA 0.942 5.112 4.170 0.000 0.000 0.313 325 I C -1.424 174.829 176.117 0.226 0.000 1.122 325 I CA -1.363 59.960 61.300 0.037 0.000 0.987 325 I CB 2.666 40.603 38.000 -0.106 0.000 1.236 325 I HN 0.752 nan 8.210 nan 0.000 0.453 326 F N 0.376 120.500 119.950 0.291 0.000 2.703 326 F HA 0.792 5.319 4.527 0.001 0.000 0.308 326 F C -1.264 174.707 175.800 0.285 0.000 1.126 326 F CA -1.048 57.169 58.000 0.363 0.000 0.959 326 F CB 1.625 40.815 39.000 0.317 0.000 1.297 326 F HN 0.720 nan 8.300 nan 0.000 0.441 327 R N 2.966 123.750 120.500 0.474 0.000 2.518 327 R HA 0.388 4.729 4.340 0.000 0.000 0.287 327 R C -0.914 175.486 176.300 0.166 0.000 1.135 327 R CA -0.141 56.070 56.100 0.185 0.000 0.967 327 R CB 0.986 31.176 30.300 -0.182 0.000 1.212 327 R HN 0.948 nan 8.270 nan 0.000 0.422 328 D N 1.946 122.458 120.400 0.188 0.000 4.100 328 D HA -0.308 4.332 4.640 0.000 0.000 0.138 328 D C 0.271 176.651 176.300 0.134 0.000 0.819 328 D CA 1.952 56.022 54.000 0.116 0.000 1.117 328 D CB -0.666 40.160 40.800 0.043 0.000 0.537 328 D HN 0.777 nan 8.370 nan 0.000 0.539 329 N N 1.644 120.407 118.700 0.106 0.000 2.251 329 N HA -0.017 4.723 4.740 0.000 0.000 0.217 329 N C -0.445 175.177 175.510 0.186 0.000 1.124 329 N CA 0.263 53.382 53.050 0.116 0.000 0.843 329 N CB 0.280 38.811 38.487 0.073 0.000 1.024 329 N HN 0.219 nan 8.380 nan 0.000 0.501 330 Q N 0.458 120.409 119.800 0.251 0.000 2.271 330 Q HA 0.291 4.632 4.340 0.000 0.000 0.258 330 Q C -1.485 174.864 176.000 0.582 0.000 0.936 330 Q CA -0.186 55.840 55.803 0.371 0.000 0.909 330 Q CB 1.690 30.614 28.738 0.311 0.000 1.253 330 Q HN 0.470 nan 8.270 nan 0.000 0.440 331 W N 3.423 124.933 121.300 0.351 0.000 2.756 331 W HA 0.552 5.212 4.660 0.001 0.000 0.333 331 W C -1.532 175.192 176.519 0.342 0.000 1.025 331 W CA -0.804 56.746 57.345 0.342 0.000 1.246 331 W CB 1.177 30.723 29.460 0.142 0.000 1.358 331 W HN 0.365 nan 8.180 nan 0.000 0.444 332 V N 6.711 126.752 119.914 0.212 0.000 2.531 332 V HA 0.818 4.938 4.120 0.000 0.000 0.301 332 V C -0.249 175.763 176.094 -0.138 0.000 1.034 332 V CA -0.471 61.909 62.300 0.134 0.000 0.865 332 V CB 1.465 33.257 31.823 -0.051 0.000 0.995 332 V HN 0.675 nan 8.190 nan 0.000 0.424 333 G N 6.657 115.446 108.800 -0.018 0.000 2.350 333 G HA2 0.580 4.540 3.960 0.000 0.000 0.306 333 G HA3 0.580 4.540 3.960 0.000 0.000 0.306 333 G C -0.854 173.883 174.900 -0.272 0.000 1.094 333 G CA -0.245 44.690 45.100 -0.275 0.000 0.953 333 G HN 0.975 nan 8.290 nan 0.000 0.420 334 F N 0.286 120.078 119.950 -0.264 0.000 2.740 334 F HA 0.821 5.348 4.527 0.001 0.000 0.357 334 F C -0.960 174.930 175.800 0.150 0.000 1.141 334 F CA -2.365 55.586 58.000 -0.082 0.000 1.044 334 F CB 1.109 40.063 39.000 -0.075 0.000 1.430 334 F HN 0.270 nan 8.300 nan 0.000 0.518 335 D N 0.519 120.878 120.400 -0.067 0.000 2.362 335 D HA 0.337 4.977 4.640 0.000 0.000 0.247 335 D C -1.138 174.869 176.300 -0.487 0.000 1.050 335 D CA -0.292 53.548 54.000 -0.266 0.000 0.839 335 D CB 1.446 42.202 40.800 -0.073 0.000 1.283 335 D HN 0.662 nan 8.370 nan 0.000 0.477 336 D N 0.768 120.845 120.400 -0.539 0.000 2.689 336 D HA 0.150 4.790 4.640 0.000 0.000 0.255 336 D C 0.985 177.013 176.300 -0.453 0.000 1.113 336 D CA -0.571 53.163 54.000 -0.443 0.000 1.115 336 D CB 0.705 41.362 40.800 -0.238 0.000 1.334 336 D HN 0.164 nan 8.370 nan 0.000 0.621 337 V N 0.162 119.906 119.914 -0.282 0.000 2.332 337 V HA -0.226 3.894 4.120 0.000 0.000 0.248 337 V C 2.563 178.628 176.094 -0.048 0.000 1.055 337 V CA 2.413 64.623 62.300 -0.150 0.000 1.038 337 V CB -0.797 30.991 31.823 -0.059 0.000 0.651 337 V HN 0.654 nan 8.190 nan 0.000 0.450 338 E N 0.597 120.761 120.200 -0.060 0.000 2.017 338 E HA -0.229 4.122 4.350 0.000 0.000 0.193 338 E C 2.409 179.005 176.600 -0.007 0.000 0.997 338 E CA 1.752 58.135 56.400 -0.027 0.000 0.804 338 E CB -0.183 29.490 29.700 -0.045 0.000 0.757 338 E HN 0.720 nan 8.360 nan 0.000 0.448 339 S N -0.172 115.498 115.700 -0.050 0.000 2.400 339 S HA -0.167 4.304 4.470 0.000 0.000 0.232 339 S C 1.873 176.563 174.600 0.150 0.000 1.025 339 S CA 0.843 59.038 58.200 -0.009 0.000 0.993 339 S CB -0.502 62.646 63.200 -0.087 0.000 0.808 339 S HN 0.222 nan 8.310 nan 0.000 0.478 340 F N 2.311 122.210 119.950 -0.085 0.000 2.186 340 F HA 0.220 4.747 4.527 0.001 0.000 0.299 340 F C 2.410 178.191 175.800 -0.030 0.000 1.090 340 F CA 0.371 58.338 58.000 -0.054 0.000 1.307 340 F CB -0.576 38.388 39.000 -0.059 0.000 1.019 340 F HN 0.226 nan 8.300 nan 0.000 0.489 341 K N -0.673 119.821 120.400 0.157 0.000 2.097 341 K HA -0.125 4.196 4.320 0.000 0.000 0.206 341 K C 1.891 178.527 176.600 0.060 0.000 1.049 341 K CA 1.854 58.190 56.287 0.082 0.000 0.933 341 K CB -0.457 32.078 32.500 0.058 0.000 0.717 341 K HN 0.194 nan 8.250 nan 0.000 0.442 342 T N 1.242 115.829 114.554 0.055 0.000 2.777 342 T HA -0.106 4.244 4.350 0.000 0.000 0.266 342 T C 1.703 176.431 174.700 0.047 0.000 1.040 342 T CA 1.213 63.340 62.100 0.044 0.000 1.141 342 T CB -0.024 68.853 68.868 0.015 0.000 0.868 342 T HN 0.212 nan 8.240 nan 0.000 0.444 343 K N 0.419 120.831 120.400 0.020 0.000 2.103 343 K HA 0.054 4.374 4.320 0.000 0.000 0.204 343 K C 2.291 178.927 176.600 0.059 0.000 1.052 343 K CA 0.597 56.884 56.287 -0.000 0.000 0.945 343 K CB -0.253 32.205 32.500 -0.070 0.000 0.722 343 K HN 0.088 nan 8.250 nan 0.000 0.443 344 V N 0.595 120.517 119.914 0.014 0.000 2.515 344 V HA -0.220 3.901 4.120 0.000 0.000 0.250 344 V C 2.297 178.413 176.094 0.037 0.000 1.058 344 V CA 1.727 64.030 62.300 0.005 0.000 1.064 344 V CB -0.009 31.804 31.823 -0.016 0.000 0.675 344 V HN 0.342 nan 8.190 nan 0.000 0.461 345 S N -0.890 114.845 115.700 0.057 0.000 2.356 345 S HA -0.261 4.210 4.470 0.000 0.000 0.223 345 S C 2.035 176.685 174.600 0.082 0.000 1.032 345 S CA 2.111 60.347 58.200 0.060 0.000 1.005 345 S CB -0.431 62.810 63.200 0.069 0.000 0.867 345 S HN 0.712 nan 8.310 nan 0.000 0.449 346 Y N 3.156 123.451 120.300 -0.008 0.000 2.145 346 Y HA -0.127 4.423 4.550 0.001 0.000 0.286 346 Y C 1.958 177.853 175.900 -0.007 0.000 1.145 346 Y CA 1.952 60.052 58.100 0.000 0.000 1.148 346 Y CB -0.785 37.656 38.460 -0.032 0.000 0.981 346 Y HN 0.386 nan 8.280 nan 0.000 0.507 347 L N 0.072 121.332 121.223 0.061 0.000 2.127 347 L HA -0.095 4.245 4.340 0.000 0.000 0.211 347 L C 2.090 178.877 176.870 -0.138 0.000 1.089 347 L CA 1.917 56.711 54.840 -0.078 0.000 0.757 347 L CB -0.985 41.105 42.059 0.052 0.000 0.899 347 L HN 0.028 nan 8.230 nan 0.000 0.434 348 K N -0.501 119.848 120.400 -0.084 0.000 2.026 348 K HA -0.142 4.178 4.320 0.000 0.000 0.208 348 K C 2.314 178.857 176.600 -0.095 0.000 1.048 348 K CA 1.605 57.851 56.287 -0.069 0.000 0.929 348 K CB -0.187 32.293 32.500 -0.034 0.000 0.713 348 K HN 0.436 nan 8.250 nan 0.000 0.439 349 Q N 0.702 120.426 119.800 -0.127 0.000 2.124 349 Q HA -0.110 4.230 4.340 0.000 0.000 0.202 349 Q C 1.729 177.629 176.000 -0.167 0.000 0.977 349 Q CA 1.184 56.912 55.803 -0.124 0.000 0.850 349 Q CB 0.009 28.677 28.738 -0.117 0.000 0.901 349 Q HN 0.134 nan 8.270 nan 0.000 0.429 350 K N -0.409 119.822 120.400 -0.282 0.000 2.439 350 K HA 0.014 4.334 4.320 0.000 0.000 0.197 350 K C 0.970 177.488 176.600 -0.137 0.000 1.041 350 K CA 0.760 56.887 56.287 -0.266 0.000 0.970 350 K CB -0.201 32.023 32.500 -0.460 0.000 0.773 350 K HN 0.399 nan 8.250 nan 0.000 0.479 351 G N 1.964 110.699 108.800 -0.109 0.000 2.221 351 G HA2 -0.263 3.697 3.960 0.000 0.000 0.265 351 G HA3 -0.263 3.697 3.960 0.000 0.000 0.265 351 G C 0.007 174.880 174.900 -0.044 0.000 1.041 351 G CA 0.097 45.160 45.100 -0.061 0.000 0.807 351 G HN 0.224 nan 8.290 nan 0.000 0.502 352 L N -0.388 120.804 121.223 -0.052 0.000 2.417 352 L HA 0.453 4.793 4.340 0.000 0.000 0.268 352 L C 2.045 178.899 176.870 -0.026 0.000 1.158 352 L CA 0.022 54.846 54.840 -0.026 0.000 0.819 352 L CB 0.572 42.621 42.059 -0.016 0.000 1.112 352 L HN 0.164 nan 8.230 nan 0.000 0.458 353 G N 1.256 110.044 108.800 -0.020 0.000 2.527 353 G HA2 0.251 4.211 3.960 0.000 0.000 0.219 353 G HA3 0.251 4.211 3.960 0.000 0.000 0.219 353 G C 0.656 175.518 174.900 -0.064 0.000 1.117 353 G CA 0.762 45.840 45.100 -0.037 0.000 0.759 353 G HN 0.997 nan 8.290 nan 0.000 0.556 354 G N -1.997 106.769 108.800 -0.058 0.000 2.350 354 G HA2 0.578 4.538 3.960 0.000 0.000 0.276 354 G HA3 0.578 4.538 3.960 0.000 0.000 0.276 354 G C -1.367 173.497 174.900 -0.059 0.000 1.313 354 G CA -0.157 44.902 45.100 -0.068 0.000 0.903 354 G HN 1.072 nan 8.290 nan 0.000 0.490 355 A N -0.371 122.408 122.820 -0.069 0.000 2.374 355 A HA 0.856 5.176 4.320 0.000 0.000 0.317 355 A C -0.245 177.318 177.584 -0.035 0.000 1.094 355 A CA -0.453 51.545 52.037 -0.064 0.000 0.765 355 A CB 1.859 20.793 19.000 -0.109 0.000 1.268 355 A HN 1.468 nan 8.150 nan 0.000 0.438 356 M N 2.796 122.411 119.600 0.025 0.000 2.456 356 M HA 0.684 5.164 4.480 0.000 0.000 0.324 356 M C -1.973 174.449 176.300 0.203 0.000 1.124 356 M CA -0.759 54.621 55.300 0.133 0.000 0.959 356 M CB 1.467 34.208 32.600 0.235 0.000 1.692 356 M HN 0.888 nan 8.290 nan 0.000 0.444 357 V N 6.202 126.281 119.914 0.275 0.000 2.686 357 V HA 0.629 4.749 4.120 0.000 0.000 0.306 357 V C -2.307 174.056 176.094 0.449 0.000 1.065 357 V CA -0.368 62.123 62.300 0.318 0.000 0.894 357 V CB 2.313 34.247 31.823 0.185 0.000 1.004 357 V HN 0.930 nan 8.190 nan 0.000 0.424 358 W N 7.870 129.339 121.300 0.282 0.000 2.362 358 W HA 0.831 5.491 4.660 0.001 0.000 0.316 358 W C -0.710 175.932 176.519 0.205 0.000 1.024 358 W CA -0.092 57.368 57.345 0.192 0.000 1.270 358 W CB 1.559 31.039 29.460 0.035 0.000 1.273 358 W HN 0.966 nan 8.180 nan 0.000 0.424 359 A N 4.835 127.576 122.820 -0.131 0.000 2.566 359 A HA 0.479 4.799 4.320 0.000 0.000 0.292 359 A C 0.174 177.624 177.584 -0.223 0.000 1.112 359 A CA -0.651 51.083 52.037 -0.504 0.000 0.707 359 A CB 1.421 19.648 19.000 -1.288 0.000 1.302 359 A HN 0.596 nan 8.150 nan 0.000 0.409 360 L N -0.027 121.048 121.223 -0.247 0.000 2.081 360 L HA -0.212 4.128 4.340 0.000 0.000 0.212 360 L C 1.879 178.684 176.870 -0.108 0.000 1.080 360 L CA 2.409 57.215 54.840 -0.057 0.000 0.754 360 L CB -0.510 41.502 42.059 -0.079 0.000 0.893 360 L HN 0.967 nan 8.230 nan 0.000 0.433 361 D N -0.875 119.117 120.400 -0.680 0.000 2.363 361 D HA -0.118 4.522 4.640 0.000 0.000 0.220 361 D C 1.719 178.101 176.300 0.137 0.000 0.994 361 D CA 0.644 54.250 54.000 -0.657 0.000 0.890 361 D CB -0.162 39.978 40.800 -1.100 0.000 0.906 361 D HN 0.327 nan 8.370 nan 0.000 0.530 362 L N -0.511 120.811 121.223 0.165 0.000 2.640 362 L HA 0.232 4.573 4.340 0.000 0.000 0.230 362 L C 0.566 177.699 176.870 0.438 0.000 1.123 362 L CA -0.278 54.752 54.840 0.316 0.000 0.900 362 L CB 0.102 42.266 42.059 0.175 0.000 1.146 362 L HN 0.012 nan 8.230 nan 0.000 0.484 363 D N -0.253 120.444 120.400 0.494 0.000 2.340 363 D HA 0.018 4.658 4.640 0.000 0.000 0.251 363 D C -0.224 176.342 176.300 0.443 0.000 1.080 363 D CA -0.465 53.814 54.000 0.465 0.000 0.971 363 D CB 1.209 42.270 40.800 0.436 0.000 1.137 363 D HN -0.169 nan 8.370 nan 0.000 0.475 364 D N 1.644 122.168 120.400 0.207 0.000 2.597 364 D HA -0.023 4.617 4.640 0.000 0.000 0.228 364 D C 1.000 177.050 176.300 -0.417 0.000 1.120 364 D CA -0.289 53.493 54.000 -0.363 0.000 1.083 364 D CB -0.961 39.577 40.800 -0.437 0.000 1.116 364 D HN 0.384 nan 8.370 nan 0.000 0.487 365 F N 0.944 120.742 119.950 -0.255 0.000 2.307 365 F HA 0.017 4.544 4.527 0.001 0.000 0.301 365 F C 1.488 176.945 175.800 -0.572 0.000 1.076 365 F CA 0.654 58.175 58.000 -0.798 0.000 1.383 365 F CB -0.417 38.352 39.000 -0.384 0.000 1.055 365 F HN 0.249 nan 8.300 nan 0.000 0.526 366 A N 0.144 122.569 122.820 -0.657 0.000 2.564 366 A HA 0.570 4.890 4.320 0.000 0.000 0.279 366 A C 1.586 179.071 177.584 -0.165 0.000 1.232 366 A CA 0.098 51.971 52.037 -0.273 0.000 0.950 366 A CB -1.011 17.852 19.000 -0.228 0.000 1.138 366 A HN 0.916 nan 8.150 nan 0.000 0.526 367 G N 0.178 108.805 108.800 -0.289 0.000 2.356 367 G HA2 -0.333 3.627 3.960 0.000 0.000 0.296 367 G HA3 -0.333 3.627 3.960 0.000 0.000 0.296 367 G C 0.305 175.082 174.900 -0.205 0.000 1.022 367 G CA 0.805 45.765 45.100 -0.233 0.000 0.961 367 G HN 1.458 nan 8.290 nan 0.000 0.510 368 F N -2.008 117.749 119.950 -0.321 0.000 2.695 368 F HA 0.656 5.183 4.527 0.000 0.000 0.303 368 F C 1.341 177.003 175.800 -0.229 0.000 1.091 368 F CA 0.289 58.117 58.000 -0.286 0.000 1.300 368 F CB 0.238 39.006 39.000 -0.387 0.000 1.071 368 F HN 0.204 nan 8.300 nan 0.000 0.578 369 S N -1.309 114.078 115.700 -0.521 0.000 3.113 369 S HA 0.091 4.561 4.470 0.000 0.000 0.265 369 S C 1.332 175.786 174.600 -0.243 0.000 1.079 369 S CA 0.665 58.672 58.200 -0.321 0.000 0.892 369 S CB -0.673 62.271 63.200 -0.426 0.000 0.880 369 S HN 0.374 nan 8.310 nan 0.000 0.444 370 c N 2.161 120.579 118.600 -0.303 0.000 2.563 370 c HA 0.448 5.018 4.570 0.000 0.000 0.268 370 c C 0.965 174.989 174.090 -0.109 0.000 1.365 370 c CA 0.035 56.239 56.329 -0.209 0.000 1.754 370 c CB -1.912 40.473 42.510 -0.209 0.000 1.932 370 c HN 0.805 nan 8.230 nan 0.000 0.536 371 N N 0.537 119.174 118.700 -0.105 0.000 2.740 371 N HA -0.192 4.548 4.740 0.000 0.000 0.248 371 N C 0.119 175.610 175.510 -0.031 0.000 1.062 371 N CA 0.487 53.502 53.050 -0.058 0.000 0.704 371 N CB -0.861 37.602 38.487 -0.039 0.000 0.968 371 N HN 0.728 nan 8.380 nan 0.000 0.547 372 Q N -0.744 119.039 119.800 -0.029 0.000 2.086 372 Q HA 0.336 4.676 4.340 0.000 0.000 0.220 372 Q C 0.940 176.944 176.000 0.006 0.000 0.792 372 Q CA 0.063 55.869 55.803 0.006 0.000 1.062 372 Q CB 1.355 30.120 28.738 0.045 0.000 1.198 372 Q HN 0.463 nan 8.270 nan 0.000 0.466 373 G N 2.031 110.819 108.800 -0.020 0.000 2.681 373 G HA2 -0.270 3.690 3.960 0.000 0.000 0.220 373 G HA3 -0.270 3.690 3.960 0.000 0.000 0.220 373 G C -0.799 174.080 174.900 -0.035 0.000 1.353 373 G CA -0.918 44.173 45.100 -0.015 0.000 0.872 373 G HN 0.246 nan 8.290 nan 0.000 0.557 374 R N -0.650 119.848 120.500 -0.004 0.000 2.340 374 R HA 0.438 4.778 4.340 0.000 0.000 0.300 374 R C -0.275 176.096 176.300 0.119 0.000 1.069 374 R CA -0.124 55.958 56.100 -0.031 0.000 0.984 374 R CB 0.168 30.495 30.300 0.045 0.000 1.003 374 R HN 0.720 nan 8.270 nan 0.000 0.459 375 Y N 0.795 121.159 120.300 0.107 0.000 3.001 375 Y HA -0.188 4.362 4.550 0.001 0.000 0.187 375 Y C -1.393 174.558 175.900 0.085 0.000 1.462 375 Y CA -0.065 58.115 58.100 0.135 0.000 0.936 375 Y CB -1.616 36.935 38.460 0.153 0.000 1.337 375 Y HN 0.653 nan 8.280 nan 0.000 0.428 376 P HA -0.217 nan 4.420 nan 0.000 0.214 376 P C 1.637 178.965 177.300 0.047 0.000 1.163 376 P CA 1.929 65.086 63.100 0.096 0.000 0.883 376 P CB 0.224 31.990 31.700 0.109 0.000 0.788 377 L N -1.029 120.171 121.223 -0.038 0.000 2.005 377 L HA -0.096 4.244 4.340 0.000 0.000 0.207 377 L C 2.929 179.953 176.870 0.257 0.000 1.072 377 L CA 1.372 56.169 54.840 -0.071 0.000 0.744 377 L CB -1.034 40.765 42.059 -0.433 0.000 0.895 377 L HN -0.175 nan 8.230 nan 0.000 0.433 378 I N -0.297 120.436 120.570 0.272 0.000 2.361 378 I HA -0.278 3.892 4.170 0.000 0.000 0.251 378 I C 2.663 178.859 176.117 0.132 0.000 1.133 378 I CA 0.986 62.416 61.300 0.215 0.000 1.413 378 I CB -0.222 37.863 38.000 0.140 0.000 1.073 378 I HN 0.302 nan 8.210 nan 0.000 0.424 379 Q N 0.698 120.589 119.800 0.152 0.000 2.124 379 Q HA -0.165 4.175 4.340 0.000 0.000 0.202 379 Q C 2.114 178.166 176.000 0.087 0.000 0.977 379 Q CA 2.130 57.997 55.803 0.106 0.000 0.850 379 Q CB -0.207 28.609 28.738 0.129 0.000 0.901 379 Q HN 0.416 nan 8.270 nan 0.000 0.429 380 T N 0.811 115.433 114.554 0.113 0.000 2.652 380 T HA -0.172 4.178 4.350 0.000 0.000 0.267 380 T C 1.680 176.438 174.700 0.096 0.000 1.039 380 T CA 1.557 63.722 62.100 0.108 0.000 1.153 380 T CB -0.404 68.552 68.868 0.147 0.000 0.863 380 T HN 0.243 nan 8.240 nan 0.000 0.428 381 L N 0.483 121.775 121.223 0.115 0.000 1.990 381 L HA -0.195 4.146 4.340 0.000 0.000 0.213 381 L C 2.907 179.781 176.870 0.006 0.000 1.072 381 L CA 1.712 56.569 54.840 0.029 0.000 0.755 381 L CB -0.618 41.434 42.059 -0.013 0.000 0.889 381 L HN 0.197 nan 8.230 nan 0.000 0.432 382 R N -0.387 120.119 120.500 0.011 0.000 2.083 382 R HA -0.204 4.136 4.340 0.000 0.000 0.237 382 R C 2.487 178.786 176.300 -0.001 0.000 1.137 382 R CA 1.570 57.665 56.100 -0.007 0.000 0.951 382 R CB -0.030 30.263 30.300 -0.011 0.000 0.851 382 R HN 0.387 nan 8.270 nan 0.000 0.434 383 Q N 0.442 120.250 119.800 0.014 0.000 1.967 383 Q HA -0.171 4.170 4.340 0.000 0.000 0.202 383 Q C 2.006 178.012 176.000 0.010 0.000 0.985 383 Q CA 1.462 57.273 55.803 0.014 0.000 0.839 383 Q CB -0.411 28.342 28.738 0.025 0.000 0.906 383 Q HN 0.386 nan 8.270 nan 0.000 0.423 384 E N 0.733 120.943 120.200 0.015 0.000 2.085 384 E HA -0.117 4.234 4.350 0.000 0.000 0.194 384 E C 2.327 178.925 176.600 -0.002 0.000 0.994 384 E CA 0.680 57.086 56.400 0.011 0.000 0.801 384 E CB -0.346 29.365 29.700 0.018 0.000 0.743 384 E HN 0.319 nan 8.360 nan 0.000 0.453 385 L N 0.572 121.788 121.223 -0.010 0.000 2.005 385 L HA -0.072 4.269 4.340 0.000 0.000 0.207 385 L C 1.914 178.773 176.870 -0.019 0.000 1.072 385 L CA 0.499 55.326 54.840 -0.021 0.000 0.744 385 L CB -0.324 41.716 42.059 -0.032 0.000 0.895 385 L HN -0.000 nan 8.230 nan 0.000 0.433 386 S N 0.000 115.689 115.700 -0.018 0.000 2.498 386 S HA 0.000 4.470 4.470 0.000 0.000 0.327 386 S CA 0.000 58.189 58.200 -0.018 0.000 1.107 386 S CB 0.000 63.188 63.200 -0.019 0.000 0.593 386 S HN 0.000 nan 8.310 nan 0.000 0.517