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 2o20_1_G DATA FIRST_RESID 62 DATA SEQUENCE RTTTVGVILP TITSTYFAAI TRGVDDIASM YKYNMILANS DNDVEKEEKV DATA SEQUENCE LETFLSKQVD GIVYMGSSLD EKIRTSLKNS RTPVVLVGTI DGDKEIPSVN DATA SEQUENCE IDYHLAAYQS TKKLIDSGNK KIAYIMGSLK DVENTERMVG YQEALLEANI DATA SEQUENCE EFDENLVFEG NYSYEQGKAL AERLLERGAT SAVVSHDTVA VGLLSAMMDK DATA SEQUENCE GVKVPEDFEI ISGANSPITQ YTYPTLTSVN QPLYDLGAVA MRLLTKLMLK DATA SEQUENCE EDVEQNQLVL DHEIFSRRST K 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 62 R HA 0.000 nan 4.340 nan 0.000 0.208 62 R C 0.000 176.297 176.300 -0.005 0.000 0.893 62 R CA 0.000 56.098 56.100 -0.003 0.000 0.921 62 R CB 0.000 30.295 30.300 -0.009 0.000 0.687 63 T N 2.105 116.662 114.554 0.005 0.000 2.919 63 T HA 0.134 4.484 4.350 0.000 0.000 0.302 63 T C 0.022 174.705 174.700 -0.028 0.000 1.031 63 T CA 0.211 62.322 62.100 0.019 0.000 1.127 63 T CB 0.887 69.782 68.868 0.046 0.000 0.952 63 T HN 0.464 nan 8.240 nan 0.000 0.540 64 T N 4.197 118.705 114.554 -0.076 0.000 2.908 64 T HA 0.198 4.548 4.350 0.000 0.000 0.301 64 T C 0.424 175.007 174.700 -0.195 0.000 1.019 64 T CA 0.115 62.059 62.100 -0.259 0.000 1.152 64 T CB 0.149 68.591 68.868 -0.710 0.000 0.966 64 T HN 0.563 nan 8.240 nan 0.000 0.540 65 T N 3.423 117.867 114.554 -0.185 0.000 2.812 65 T HA 0.521 4.871 4.350 0.000 0.000 0.282 65 T C -0.356 174.239 174.700 -0.175 0.000 0.990 65 T CA -0.599 61.420 62.100 -0.135 0.000 0.960 65 T CB 1.280 70.080 68.868 -0.113 0.000 0.948 65 T HN 0.328 nan 8.240 nan 0.000 0.438 66 V N 2.384 122.210 119.914 -0.147 0.000 2.495 66 V HA 0.757 4.877 4.120 0.000 0.000 0.298 66 V C 0.647 176.579 176.094 -0.271 0.000 1.031 66 V CA -0.820 61.384 62.300 -0.159 0.000 0.871 66 V CB 1.908 33.704 31.823 -0.045 0.000 0.988 66 V HN 1.034 nan 8.190 nan 0.000 0.432 67 G N 3.209 111.748 108.800 -0.435 0.000 2.335 67 G HA2 0.580 4.540 3.960 0.000 0.000 0.316 67 G HA3 0.580 4.540 3.960 0.000 0.000 0.316 67 G C -0.943 173.843 174.900 -0.190 0.000 1.129 67 G CA -0.340 44.256 45.100 -0.840 0.000 0.899 67 G HN 0.557 nan 8.290 nan 0.000 0.448 68 V N 4.125 124.048 119.914 0.015 0.000 2.409 68 V HA 0.414 4.534 4.120 0.000 0.000 0.291 68 V C -0.045 176.184 176.094 0.224 0.000 1.020 68 V CA -0.611 61.764 62.300 0.125 0.000 0.848 68 V CB 1.321 33.172 31.823 0.047 0.000 0.990 68 V HN 0.622 nan 8.190 nan 0.000 0.430 69 I N 6.709 127.370 120.570 0.152 0.000 2.354 69 I HA 0.665 4.835 4.170 0.000 0.000 0.292 69 I C -0.408 175.579 176.117 -0.216 0.000 0.989 69 I CA -0.539 60.758 61.300 -0.005 0.000 1.188 69 I CB 1.523 39.517 38.000 -0.011 0.000 1.342 69 I HN 0.581 nan 8.210 nan 0.000 0.457 70 L N 4.034 125.114 121.223 -0.239 0.000 2.469 70 L HA 0.642 4.982 4.340 0.000 0.000 0.256 70 L C -2.660 173.974 176.870 -0.395 0.000 1.006 70 L CA -1.693 52.905 54.840 -0.402 0.000 0.832 70 L CB 1.835 43.733 42.059 -0.270 0.000 1.421 70 L HN 0.105 nan 8.230 nan 0.000 0.410 71 P HA -0.089 nan 4.420 nan 0.000 0.213 71 P C 0.133 177.322 177.300 -0.186 0.000 1.170 71 P CA 1.500 64.380 63.100 -0.368 0.000 0.902 71 P CB 0.142 31.577 31.700 -0.441 0.000 0.789 72 T N -2.709 111.769 114.554 -0.127 0.000 3.159 72 T HA 0.272 4.622 4.350 0.000 0.000 0.343 72 T C 0.728 175.457 174.700 0.049 0.000 1.364 72 T CA -0.685 61.404 62.100 -0.019 0.000 1.102 72 T CB 0.362 69.238 68.868 0.013 0.000 1.263 72 T HN -0.019 nan 8.240 nan 0.000 0.477 73 I N 2.271 122.866 120.570 0.041 0.000 2.850 73 I HA 0.052 4.222 4.170 0.000 0.000 0.266 73 I C 1.946 178.112 176.117 0.082 0.000 1.257 73 I CA 1.766 63.106 61.300 0.066 0.000 1.465 73 I CB -0.724 37.303 38.000 0.045 0.000 1.091 73 I HN 0.689 nan 8.210 nan 0.000 0.467 74 T N -1.902 112.698 114.554 0.077 0.000 3.113 74 T HA 0.052 4.402 4.350 0.000 0.000 0.256 74 T C 1.034 175.797 174.700 0.105 0.000 1.131 74 T CA 0.297 62.443 62.100 0.077 0.000 1.074 74 T CB -0.426 68.475 68.868 0.056 0.000 0.944 74 T HN 0.365 nan 8.240 nan 0.000 0.516 75 S N 2.263 118.057 115.700 0.158 0.000 2.481 75 S HA 0.225 4.695 4.470 0.000 0.000 0.276 75 S C 1.669 176.370 174.600 0.169 0.000 1.247 75 S CA -0.009 58.317 58.200 0.211 0.000 1.053 75 S CB 0.783 64.231 63.200 0.414 0.000 0.925 75 S HN 0.569 nan 8.310 nan 0.000 0.491 76 T N 3.428 118.053 114.554 0.117 0.000 2.915 76 T HA -0.138 4.212 4.350 0.000 0.000 0.269 76 T C 1.450 176.185 174.700 0.058 0.000 1.071 76 T CA 1.076 63.220 62.100 0.074 0.000 1.132 76 T CB -0.594 68.292 68.868 0.030 0.000 0.878 76 T HN 0.771 nan 8.240 nan 0.000 0.479 77 Y N 1.248 121.500 120.300 -0.079 0.000 2.089 77 Y HA 0.017 4.567 4.550 0.001 0.000 0.282 77 Y C 1.827 177.603 175.900 -0.207 0.000 1.139 77 Y CA 1.329 59.297 58.100 -0.221 0.000 1.123 77 Y CB -0.510 37.689 38.460 -0.435 0.000 0.980 77 Y HN 0.205 nan 8.280 nan 0.000 0.493 78 F N -0.304 119.732 119.950 0.144 0.000 2.259 78 F HA 0.016 4.543 4.527 0.000 0.000 0.298 78 F C 2.501 178.290 175.800 -0.018 0.000 1.088 78 F CA 0.947 58.974 58.000 0.045 0.000 1.358 78 F CB -1.123 37.946 39.000 0.115 0.000 1.040 78 F HN 0.146 nan 8.300 nan 0.000 0.505 79 A N -0.002 122.914 122.820 0.161 0.000 1.969 79 A HA 0.017 4.337 4.320 0.000 0.000 0.218 79 A C 2.415 180.025 177.584 0.043 0.000 1.169 79 A CA 1.495 53.587 52.037 0.093 0.000 0.635 79 A CB -1.135 17.917 19.000 0.087 0.000 0.810 79 A HN 0.273 nan 8.150 nan 0.000 0.445 80 A N 0.118 122.939 122.820 0.002 0.000 1.898 80 A HA -0.054 4.266 4.320 0.000 0.000 0.216 80 A C 2.095 179.656 177.584 -0.038 0.000 1.181 80 A CA 1.453 53.486 52.037 -0.006 0.000 0.620 80 A CB -0.571 18.402 19.000 -0.044 0.000 0.819 80 A HN 0.490 nan 8.150 nan 0.000 0.442 81 I N -0.411 120.091 120.570 -0.113 0.000 2.179 81 I HA -0.227 3.943 4.170 0.000 0.000 0.242 81 I C 2.543 178.610 176.117 -0.083 0.000 1.088 81 I CA 1.783 63.012 61.300 -0.119 0.000 1.357 81 I CB -0.768 37.158 38.000 -0.123 0.000 1.051 81 I HN 0.236 nan 8.210 nan 0.000 0.409 82 T N 0.169 114.710 114.554 -0.020 0.000 2.759 82 T HA -0.234 4.116 4.350 0.000 0.000 0.269 82 T C 1.968 176.644 174.700 -0.040 0.000 1.042 82 T CA 1.466 63.558 62.100 -0.013 0.000 1.140 82 T CB -0.301 68.584 68.868 0.029 0.000 0.864 82 T HN 0.189 nan 8.240 nan 0.000 0.455 83 R N 1.228 121.716 120.500 -0.021 0.000 2.096 83 R HA 0.021 4.361 4.340 0.000 0.000 0.235 83 R C 2.545 178.768 176.300 -0.129 0.000 1.127 83 R CA 1.693 57.797 56.100 0.005 0.000 0.968 83 R CB -1.090 29.280 30.300 0.116 0.000 0.861 83 R HN 0.392 nan 8.270 nan 0.000 0.440 84 G N -0.308 108.248 108.800 -0.406 0.000 2.446 84 G HA2 -0.231 3.730 3.960 0.000 0.000 0.217 84 G HA3 -0.231 3.730 3.960 0.000 0.000 0.217 84 G C 1.427 176.047 174.900 -0.467 0.000 1.168 84 G CA 1.124 45.663 45.100 -0.935 0.000 0.771 84 G HN 0.234 nan 8.290 nan 0.000 0.551 85 V N 1.252 121.010 119.914 -0.259 0.000 2.287 85 V HA -0.222 3.898 4.120 0.000 0.000 0.248 85 V C 2.441 178.457 176.094 -0.130 0.000 1.053 85 V CA 2.461 64.672 62.300 -0.149 0.000 1.027 85 V CB -0.600 31.180 31.823 -0.073 0.000 0.646 85 V HN 0.455 nan 8.190 nan 0.000 0.447 86 D N -0.284 120.053 120.400 -0.104 0.000 2.117 86 D HA -0.179 4.461 4.640 0.000 0.000 0.198 86 D C 1.774 178.016 176.300 -0.096 0.000 0.982 86 D CA 1.232 55.189 54.000 -0.071 0.000 0.828 86 D CB -0.123 40.657 40.800 -0.033 0.000 0.967 86 D HN 0.404 nan 8.370 nan 0.000 0.464 87 D N -0.192 120.148 120.400 -0.100 0.000 2.104 87 D HA -0.141 4.499 4.640 0.000 0.000 0.194 87 D C 2.019 178.206 176.300 -0.189 0.000 0.994 87 D CA 0.641 54.593 54.000 -0.080 0.000 0.830 87 D CB -0.119 40.708 40.800 0.044 0.000 0.959 87 D HN 0.270 nan 8.370 nan 0.000 0.452 88 I N 0.995 121.404 120.570 -0.269 0.000 2.202 88 I HA -0.151 4.019 4.170 0.000 0.000 0.242 88 I C 2.464 178.188 176.117 -0.655 0.000 1.091 88 I CA 0.680 61.692 61.300 -0.481 0.000 1.368 88 I CB -1.475 36.302 38.000 -0.373 0.000 1.058 88 I HN -0.109 nan 8.210 nan 0.000 0.410 89 A N 0.477 123.090 122.820 -0.345 0.000 1.940 89 A HA -0.189 4.131 4.320 0.000 0.000 0.219 89 A C 2.566 179.997 177.584 -0.254 0.000 1.176 89 A CA 2.264 54.161 52.037 -0.233 0.000 0.631 89 A CB -0.772 18.224 19.000 -0.008 0.000 0.814 89 A HN 0.455 nan 8.150 nan 0.000 0.446 90 S N -1.073 114.509 115.700 -0.197 0.000 2.387 90 S HA -0.126 4.344 4.470 0.000 0.000 0.226 90 S C 1.901 176.404 174.600 -0.162 0.000 1.026 90 S CA 1.578 59.700 58.200 -0.130 0.000 0.972 90 S CB -0.300 62.852 63.200 -0.080 0.000 0.814 90 S HN 0.531 nan 8.310 nan 0.000 0.477 91 M N 0.971 120.411 119.600 -0.266 0.000 2.202 91 M HA -0.068 4.412 4.480 0.000 0.000 0.262 91 M C 0.680 176.923 176.300 -0.094 0.000 1.063 91 M CA 1.550 56.718 55.300 -0.221 0.000 1.097 91 M CB -0.547 31.853 32.600 -0.333 0.000 1.382 91 M HN 0.295 nan 8.290 nan 0.000 0.413 92 Y N -0.052 120.051 120.300 -0.329 0.000 2.457 92 Y HA 0.334 4.884 4.550 0.000 0.000 0.263 92 Y C 0.501 176.171 175.900 -0.383 0.000 1.164 92 Y CA -0.640 57.159 58.100 -0.501 0.000 1.274 92 Y CB -0.879 36.932 38.460 -1.082 0.000 1.097 92 Y HN 0.224 nan 8.280 nan 0.000 0.523 93 K N -0.075 120.272 120.400 -0.088 0.000 3.077 93 K HA -0.229 4.091 4.320 0.000 0.000 0.264 93 K C -1.144 175.560 176.600 0.173 0.000 1.008 93 K CA 0.334 56.637 56.287 0.026 0.000 0.740 93 K CB -1.702 30.829 32.500 0.052 0.000 1.273 93 K HN 0.175 nan 8.250 nan 0.000 0.477 94 Y N 0.957 121.287 120.300 0.050 0.000 2.309 94 Y HA 0.163 4.713 4.550 0.000 0.000 0.327 94 Y C 1.322 177.220 175.900 -0.003 0.000 1.172 94 Y CA -1.514 56.603 58.100 0.028 0.000 1.280 94 Y CB 0.405 38.887 38.460 0.037 0.000 1.234 94 Y HN 0.035 nan 8.280 nan 0.000 0.512 95 N N 3.068 121.851 118.700 0.139 0.000 2.518 95 N HA 0.158 4.899 4.740 0.000 0.000 0.266 95 N C -0.425 175.099 175.510 0.024 0.000 1.196 95 N CA 0.238 53.319 53.050 0.052 0.000 0.947 95 N CB 0.636 39.129 38.487 0.010 0.000 1.098 95 N HN 0.447 nan 8.380 nan 0.000 0.450 96 M N 2.424 122.026 119.600 0.003 0.000 2.326 96 M HA 0.463 4.943 4.480 0.000 0.000 0.306 96 M C -0.660 175.616 176.300 -0.040 0.000 1.054 96 M CA -0.453 54.834 55.300 -0.022 0.000 0.922 96 M CB 1.550 34.149 32.600 -0.002 0.000 1.632 96 M HN 0.287 nan 8.290 nan 0.000 0.436 97 I N 4.436 124.953 120.570 -0.089 0.000 2.410 97 I HA 0.439 4.609 4.170 0.000 0.000 0.286 97 I C -0.755 175.368 176.117 0.009 0.000 1.009 97 I CA -0.505 60.763 61.300 -0.054 0.000 1.111 97 I CB 1.680 39.606 38.000 -0.122 0.000 1.262 97 I HN 0.480 nan 8.210 nan 0.000 0.443 98 L N 5.979 127.244 121.223 0.070 0.000 2.307 98 L HA 0.802 5.142 4.340 0.000 0.000 0.284 98 L C -0.012 176.939 176.870 0.135 0.000 1.023 98 L CA -0.559 54.339 54.840 0.096 0.000 0.810 98 L CB 1.748 43.838 42.059 0.051 0.000 1.231 98 L HN 0.671 nan 8.230 nan 0.000 0.423 99 A N 3.665 126.576 122.820 0.152 0.000 2.374 99 A HA 0.527 4.847 4.320 0.000 0.000 0.305 99 A C -0.884 176.698 177.584 -0.002 0.000 1.053 99 A CA -0.784 51.300 52.037 0.078 0.000 0.726 99 A CB 0.964 19.994 19.000 0.050 0.000 1.229 99 A HN 0.733 nan 8.150 nan 0.000 0.431 100 N N 1.817 120.502 118.700 -0.024 0.000 2.422 100 N HA 0.165 4.906 4.740 0.000 0.000 0.264 100 N C 0.972 176.434 175.510 -0.079 0.000 1.063 100 N CA 0.497 53.512 53.050 -0.058 0.000 0.959 100 N CB 1.729 40.194 38.487 -0.036 0.000 1.087 100 N HN 0.755 nan 8.380 nan 0.000 0.483 101 S N 0.543 116.173 115.700 -0.117 0.000 2.492 101 S HA -0.014 4.456 4.470 0.000 0.000 0.218 101 S C 0.327 174.868 174.600 -0.099 0.000 1.016 101 S CA -0.004 58.129 58.200 -0.112 0.000 0.916 101 S CB 0.199 63.320 63.200 -0.133 0.000 0.791 101 S HN 0.540 nan 8.310 nan 0.000 0.513 102 D N 1.905 122.241 120.400 -0.107 0.000 2.882 102 D HA -0.216 4.424 4.640 0.000 0.000 0.229 102 D C -0.197 176.045 176.300 -0.098 0.000 1.167 102 D CA 1.098 55.045 54.000 -0.088 0.000 0.759 102 D CB -2.335 38.430 40.800 -0.059 0.000 1.088 102 D HN 0.758 nan 8.370 nan 0.000 0.425 103 N N -0.142 118.483 118.700 -0.125 0.000 2.708 103 N HA -0.220 4.520 4.740 0.000 0.000 0.249 103 N C -0.699 174.764 175.510 -0.078 0.000 1.097 103 N CA 1.193 54.175 53.050 -0.114 0.000 0.710 103 N CB -0.284 38.115 38.487 -0.147 0.000 1.032 103 N HN 0.372 nan 8.380 nan 0.000 0.551 104 D N 0.005 120.366 120.400 -0.064 0.000 2.349 104 D HA 0.285 4.925 4.640 0.000 0.000 0.232 104 D C 0.973 177.250 176.300 -0.038 0.000 1.071 104 D CA -0.565 53.406 54.000 -0.049 0.000 0.832 104 D CB 1.430 42.202 40.800 -0.047 0.000 1.086 104 D HN -0.092 nan 8.370 nan 0.000 0.504 105 V N 4.101 123.997 119.914 -0.030 0.000 2.548 105 V HA -0.124 3.996 4.120 0.000 0.000 0.249 105 V C 2.275 178.351 176.094 -0.029 0.000 1.055 105 V CA 1.248 63.535 62.300 -0.022 0.000 1.065 105 V CB -0.396 31.416 31.823 -0.020 0.000 0.681 105 V HN 0.630 nan 8.190 nan 0.000 0.462 106 E N 0.184 120.366 120.200 -0.032 0.000 2.106 106 E HA -0.247 4.103 4.350 0.000 0.000 0.192 106 E C 2.309 178.883 176.600 -0.043 0.000 0.984 106 E CA 1.184 57.563 56.400 -0.034 0.000 0.806 106 E CB -0.042 29.640 29.700 -0.029 0.000 0.750 106 E HN 0.521 nan 8.360 nan 0.000 0.458 107 K N 0.909 121.281 120.400 -0.047 0.000 2.057 107 K HA -0.189 4.131 4.320 0.000 0.000 0.207 107 K C 1.859 178.412 176.600 -0.079 0.000 1.049 107 K CA 1.387 57.639 56.287 -0.060 0.000 0.931 107 K CB 0.099 32.563 32.500 -0.059 0.000 0.714 107 K HN 0.073 nan 8.250 nan 0.000 0.440 108 E N 0.446 120.608 120.200 -0.064 0.000 2.051 108 E HA -0.203 4.148 4.350 0.000 0.000 0.192 108 E C 1.962 178.508 176.600 -0.090 0.000 0.991 108 E CA 1.397 57.758 56.400 -0.065 0.000 0.799 108 E CB 0.019 29.725 29.700 0.009 0.000 0.748 108 E HN 0.370 nan 8.360 nan 0.000 0.449 109 E N 0.785 120.945 120.200 -0.066 0.000 2.070 109 E HA -0.249 4.101 4.350 0.000 0.000 0.197 109 E C 2.086 178.636 176.600 -0.083 0.000 1.004 109 E CA 1.127 57.488 56.400 -0.066 0.000 0.805 109 E CB -0.063 29.609 29.700 -0.047 0.000 0.744 109 E HN 0.078 nan 8.360 nan 0.000 0.451 110 K N 0.731 121.080 120.400 -0.084 0.000 2.097 110 K HA -0.125 4.195 4.320 0.000 0.000 0.205 110 K C 2.095 178.613 176.600 -0.138 0.000 1.050 110 K CA 0.859 57.095 56.287 -0.086 0.000 0.938 110 K CB 0.076 32.536 32.500 -0.067 0.000 0.718 110 K HN -0.057 nan 8.250 nan 0.000 0.442 111 V N 1.839 121.627 119.914 -0.210 0.000 2.287 111 V HA -0.284 3.836 4.120 0.000 0.000 0.248 111 V C 2.288 178.043 176.094 -0.566 0.000 1.053 111 V CA 1.754 63.808 62.300 -0.411 0.000 1.027 111 V CB -0.384 31.150 31.823 -0.481 0.000 0.646 111 V HN 0.346 nan 8.190 nan 0.000 0.447 112 L N -0.509 120.486 121.223 -0.380 0.000 2.083 112 L HA -0.212 4.128 4.340 0.000 0.000 0.209 112 L C 2.573 179.405 176.870 -0.064 0.000 1.083 112 L CA 1.643 56.356 54.840 -0.212 0.000 0.752 112 L CB -0.670 41.335 42.059 -0.089 0.000 0.899 112 L HN 0.415 nan 8.230 nan 0.000 0.433 113 E N -0.397 119.763 120.200 -0.067 0.000 2.085 113 E HA -0.196 4.154 4.350 0.000 0.000 0.194 113 E C 2.114 178.725 176.600 0.018 0.000 0.994 113 E CA 1.865 58.255 56.400 -0.016 0.000 0.801 113 E CB -0.088 29.598 29.700 -0.024 0.000 0.743 113 E HN 0.469 nan 8.360 nan 0.000 0.453 114 T N 0.909 115.461 114.554 -0.002 0.000 2.777 114 T HA -0.120 4.230 4.350 0.000 0.000 0.266 114 T C 1.493 176.324 174.700 0.218 0.000 1.040 114 T CA 0.820 62.963 62.100 0.071 0.000 1.141 114 T CB -0.269 68.624 68.868 0.043 0.000 0.868 114 T HN 0.066 nan 8.240 nan 0.000 0.444 115 F N 1.123 121.076 119.950 0.005 0.000 2.120 115 F HA -0.019 4.508 4.527 0.000 0.000 0.300 115 F C 2.146 177.947 175.800 0.001 0.000 1.095 115 F CA 0.119 58.122 58.000 0.005 0.000 1.249 115 F CB -1.313 37.693 39.000 0.010 0.000 0.995 115 F HN 0.103 nan 8.300 nan 0.000 0.480 116 L N 0.435 121.776 121.223 0.198 0.000 2.056 116 L HA -0.155 4.186 4.340 0.000 0.000 0.207 116 L C 2.585 179.497 176.870 0.071 0.000 1.078 116 L CA 2.203 57.105 54.840 0.102 0.000 0.749 116 L CB -1.260 40.840 42.059 0.069 0.000 0.901 116 L HN 0.174 nan 8.230 nan 0.000 0.433 117 S N -1.306 114.436 115.700 0.071 0.000 2.423 117 S HA -0.181 4.289 4.470 0.000 0.000 0.231 117 S C 1.837 176.465 174.600 0.047 0.000 1.014 117 S CA 1.002 59.232 58.200 0.049 0.000 0.965 117 S CB -0.596 62.629 63.200 0.042 0.000 0.785 117 S HN 0.549 nan 8.310 nan 0.000 0.495 118 K N 0.833 121.273 120.400 0.066 0.000 2.444 118 K HA 0.164 4.484 4.320 0.000 0.000 0.193 118 K C -0.113 176.492 176.600 0.009 0.000 1.024 118 K CA 0.129 56.441 56.287 0.041 0.000 1.077 118 K CB -0.114 32.419 32.500 0.055 0.000 0.833 118 K HN 0.434 nan 8.250 nan 0.000 0.517 119 Q N 0.257 120.066 119.800 0.015 0.000 2.463 119 Q HA -0.140 4.200 4.340 0.000 0.000 0.299 119 Q C -0.138 175.839 176.000 -0.038 0.000 1.353 119 Q CA 0.436 56.235 55.803 -0.006 0.000 0.828 119 Q CB -2.140 26.592 28.738 -0.011 0.000 1.157 119 Q HN 0.332 nan 8.270 nan 0.000 0.436 120 V N -2.581 117.301 119.914 -0.053 0.000 2.843 120 V HA 0.068 4.188 4.120 0.000 0.000 0.305 120 V C 0.976 177.018 176.094 -0.087 0.000 1.065 120 V CA 0.428 62.656 62.300 -0.120 0.000 1.116 120 V CB 1.342 33.016 31.823 -0.248 0.000 0.968 120 V HN 0.252 nan 8.190 nan 0.000 0.487 121 D N 2.965 123.296 120.400 -0.115 0.000 2.366 121 D HA 0.286 4.926 4.640 0.000 0.000 0.205 121 D C 0.726 176.974 176.300 -0.087 0.000 1.022 121 D CA 1.367 55.306 54.000 -0.102 0.000 0.868 121 D CB 1.138 41.849 40.800 -0.148 0.000 0.953 121 D HN 0.952 nan 8.370 nan 0.000 0.514 122 G N 0.344 109.089 108.800 -0.092 0.000 2.673 122 G HA2 0.560 4.520 3.960 0.000 0.000 0.292 122 G HA3 0.560 4.520 3.960 0.000 0.000 0.292 122 G C -1.648 173.226 174.900 -0.044 0.000 1.450 122 G CA -0.630 44.440 45.100 -0.050 0.000 0.837 122 G HN -0.024 nan 8.290 nan 0.000 0.505 123 I N 0.530 121.114 120.570 0.023 0.000 2.498 123 I HA 0.435 4.605 4.170 0.000 0.000 0.290 123 I C -0.424 175.758 176.117 0.108 0.000 1.032 123 I CA -1.148 60.199 61.300 0.078 0.000 1.073 123 I CB 2.522 40.633 38.000 0.184 0.000 1.251 123 I HN 0.201 nan 8.210 nan 0.000 0.426 124 V N 6.068 126.049 119.914 0.113 0.000 2.394 124 V HA 0.278 4.398 4.120 0.000 0.000 0.282 124 V C -0.927 175.273 176.094 0.177 0.000 1.031 124 V CA -0.677 61.699 62.300 0.126 0.000 0.881 124 V CB 1.241 33.108 31.823 0.074 0.000 0.982 124 V HN 0.507 nan 8.190 nan 0.000 0.451 125 Y N 5.825 126.174 120.300 0.083 0.000 2.335 125 Y HA 0.753 5.303 4.550 0.000 0.000 0.338 125 Y C -0.273 175.677 175.900 0.082 0.000 0.977 125 Y CA -0.702 57.443 58.100 0.074 0.000 1.114 125 Y CB 1.653 40.151 38.460 0.063 0.000 1.182 125 Y HN 0.610 nan 8.280 nan 0.000 0.463 126 M N 4.968 124.211 119.600 -0.595 0.000 2.464 126 M HA 0.743 5.223 4.480 0.000 0.000 0.308 126 M C -0.378 175.448 176.300 -0.791 0.000 1.127 126 M CA -0.601 54.478 55.300 -0.367 0.000 0.913 126 M CB 2.586 35.107 32.600 -0.131 0.000 1.689 126 M HN 0.882 nan 8.290 nan 0.000 0.445 127 G N -0.184 108.460 108.800 -0.259 0.000 2.328 127 G HA2 0.255 4.215 3.960 0.000 0.000 0.295 127 G HA3 0.255 4.215 3.960 0.000 0.000 0.295 127 G C 0.061 175.064 174.900 0.173 0.000 1.413 127 G CA -0.095 44.891 45.100 -0.189 0.000 0.817 127 G HN 0.723 nan 8.290 nan 0.000 0.546 128 S N -1.003 114.768 115.700 0.119 0.000 2.382 128 S HA 0.231 4.701 4.470 0.000 0.000 0.228 128 S C 1.219 175.924 174.600 0.174 0.000 1.027 128 S CA 1.822 60.119 58.200 0.162 0.000 0.991 128 S CB -0.418 62.723 63.200 -0.098 0.000 0.823 128 S HN 2.190 nan 8.310 nan 0.000 0.469 129 S N -0.336 115.456 115.700 0.153 0.000 2.588 129 S HA 0.651 5.121 4.470 0.000 0.000 0.269 129 S C -1.389 173.304 174.600 0.155 0.000 1.157 129 S CA -1.079 57.210 58.200 0.148 0.000 0.824 129 S CB 1.178 64.431 63.200 0.088 0.000 1.126 129 S HN 0.282 nan 8.310 nan 0.000 0.464 130 L N 2.397 123.653 121.223 0.055 0.000 2.276 130 L HA 0.497 4.837 4.340 0.000 0.000 0.286 130 L C -0.064 176.766 176.870 -0.066 0.000 1.061 130 L CA 0.121 54.897 54.840 -0.108 0.000 0.807 130 L CB 0.696 42.638 42.059 -0.195 0.000 1.177 130 L HN 0.864 nan 8.230 nan 0.000 0.429 131 D N 2.347 122.701 120.400 -0.076 0.000 2.283 131 D HA -0.002 4.638 4.640 0.000 0.000 0.248 131 D C 0.523 176.785 176.300 -0.062 0.000 1.072 131 D CA -0.254 53.718 54.000 -0.047 0.000 0.929 131 D CB 1.767 42.548 40.800 -0.032 0.000 1.182 131 D HN 0.698 nan 8.370 nan 0.000 0.433 132 E N 2.305 122.480 120.200 -0.041 0.000 2.153 132 E HA -0.176 4.174 4.350 0.000 0.000 0.194 132 E C 1.537 178.111 176.600 -0.043 0.000 0.988 132 E CA 1.581 57.957 56.400 -0.040 0.000 0.811 132 E CB 0.117 29.802 29.700 -0.026 0.000 0.746 132 E HN 0.394 nan 8.360 nan 0.000 0.466 133 K N -0.271 120.105 120.400 -0.041 0.000 2.097 133 K HA -0.085 4.235 4.320 0.000 0.000 0.206 133 K C 1.833 178.402 176.600 -0.052 0.000 1.049 133 K CA 1.148 57.412 56.287 -0.039 0.000 0.933 133 K CB -0.037 32.444 32.500 -0.033 0.000 0.717 133 K HN 0.177 nan 8.250 nan 0.000 0.442 134 I N 0.764 121.290 120.570 -0.073 0.000 2.277 134 I HA -0.171 3.999 4.170 0.000 0.000 0.243 134 I C 2.367 178.416 176.117 -0.114 0.000 1.094 134 I CA 1.150 62.389 61.300 -0.102 0.000 1.393 134 I CB -1.051 36.856 38.000 -0.156 0.000 1.078 134 I HN 0.189 nan 8.210 nan 0.000 0.417 135 R N 0.809 121.234 120.500 -0.124 0.000 2.113 135 R HA -0.209 4.131 4.340 0.000 0.000 0.244 135 R C 2.185 178.449 176.300 -0.059 0.000 1.142 135 R CA 2.466 58.508 56.100 -0.097 0.000 0.953 135 R CB -0.240 30.011 30.300 -0.081 0.000 0.860 135 R HN 0.327 nan 8.270 nan 0.000 0.438 136 T N -0.234 114.291 114.554 -0.048 0.000 2.821 136 T HA -0.131 4.219 4.350 0.000 0.000 0.267 136 T C 1.807 176.491 174.700 -0.027 0.000 1.046 136 T CA 1.486 63.566 62.100 -0.032 0.000 1.139 136 T CB -0.282 68.570 68.868 -0.027 0.000 0.871 136 T HN 0.303 nan 8.240 nan 0.000 0.454 137 S N 0.872 116.552 115.700 -0.032 0.000 2.359 137 S HA -0.060 4.410 4.470 0.000 0.000 0.224 137 S C 2.004 176.596 174.600 -0.012 0.000 1.035 137 S CA 1.022 59.209 58.200 -0.023 0.000 1.018 137 S CB -0.510 62.672 63.200 -0.029 0.000 0.876 137 S HN 0.435 nan 8.310 nan 0.000 0.448 138 L N 1.247 122.459 121.223 -0.019 0.000 2.046 138 L HA -0.106 4.234 4.340 0.000 0.000 0.208 138 L C 2.635 179.503 176.870 -0.003 0.000 1.077 138 L CA 1.855 56.691 54.840 -0.006 0.000 0.747 138 L CB -0.583 41.464 42.059 -0.021 0.000 0.896 138 L HN 0.378 nan 8.230 nan 0.000 0.432 139 K N 0.460 120.853 120.400 -0.012 0.000 2.009 139 K HA -0.218 4.103 4.320 0.000 0.000 0.210 139 K C 1.881 178.479 176.600 -0.004 0.000 1.049 139 K CA 1.973 58.255 56.287 -0.008 0.000 0.929 139 K CB -0.103 32.389 32.500 -0.013 0.000 0.714 139 K HN 0.245 nan 8.250 nan 0.000 0.440 140 N N 0.360 119.058 118.700 -0.004 0.000 2.381 140 N HA -0.118 4.622 4.740 0.000 0.000 0.182 140 N C 1.791 177.303 175.510 0.003 0.000 1.025 140 N CA 1.502 54.551 53.050 -0.002 0.000 0.888 140 N CB -0.052 38.433 38.487 -0.004 0.000 0.965 140 N HN 0.471 nan 8.380 nan 0.000 0.438 141 S N 0.213 115.917 115.700 0.008 0.000 2.439 141 S HA 0.092 4.562 4.470 0.000 0.000 0.224 141 S C 0.884 175.492 174.600 0.013 0.000 1.029 141 S CA 0.019 58.227 58.200 0.015 0.000 0.946 141 S CB 0.292 63.509 63.200 0.028 0.000 0.797 141 S HN 0.230 nan 8.310 nan 0.000 0.504 142 R N 0.243 120.749 120.500 0.010 0.000 3.994 142 R HA -0.107 4.233 4.340 0.000 0.000 0.403 142 R C -0.730 175.575 176.300 0.009 0.000 1.126 142 R CA 1.048 57.152 56.100 0.007 0.000 1.143 142 R CB -2.981 27.322 30.300 0.004 0.000 1.695 142 R HN 0.478 nan 8.270 nan 0.000 0.555 143 T N 3.049 117.613 114.554 0.017 0.000 2.870 143 T HA 0.230 4.580 4.350 0.000 0.000 0.300 143 T C -2.061 172.650 174.700 0.019 0.000 0.989 143 T CA -0.789 61.321 62.100 0.018 0.000 1.139 143 T CB 0.885 69.775 68.868 0.036 0.000 0.920 143 T HN -0.039 nan 8.240 nan 0.000 0.537 144 P HA 0.209 nan 4.420 nan 0.000 0.262 144 P C -0.832 176.487 177.300 0.032 0.000 1.182 144 P CA -0.145 62.964 63.100 0.016 0.000 0.761 144 P CB 0.430 32.134 31.700 0.006 0.000 0.795 145 V N 4.533 124.472 119.914 0.041 0.000 2.841 145 V HA 0.544 4.664 4.120 0.000 0.000 0.310 145 V C -1.199 174.936 176.094 0.068 0.000 1.090 145 V CA -0.773 61.565 62.300 0.064 0.000 0.930 145 V CB 2.605 34.467 31.823 0.066 0.000 1.014 145 V HN 0.179 nan 8.190 nan 0.000 0.425 146 V N 7.100 127.068 119.914 0.090 0.000 2.588 146 V HA 0.518 4.638 4.120 0.000 0.000 0.304 146 V C -0.222 175.957 176.094 0.140 0.000 1.042 146 V CA -0.627 61.730 62.300 0.095 0.000 0.877 146 V CB 1.724 33.596 31.823 0.081 0.000 0.996 146 V HN 0.804 nan 8.190 nan 0.000 0.425 147 L N 4.832 126.145 121.223 0.150 0.000 2.350 147 L HA 0.680 5.020 4.340 0.000 0.000 0.275 147 L C -0.622 176.362 176.870 0.189 0.000 1.099 147 L CA -0.683 54.288 54.840 0.218 0.000 0.808 147 L CB 1.465 43.645 42.059 0.202 0.000 1.149 147 L HN 0.376 nan 8.230 nan 0.000 0.442 148 V N 0.926 120.968 119.914 0.212 0.000 2.483 148 V HA 0.583 4.703 4.120 0.000 0.000 0.297 148 V C 0.703 176.949 176.094 0.254 0.000 1.027 148 V CA -0.093 62.316 62.300 0.181 0.000 0.855 148 V CB 1.055 32.952 31.823 0.123 0.000 0.995 148 V HN 1.035 nan 8.190 nan 0.000 0.424 149 G N 3.043 112.006 108.800 0.272 0.000 2.159 149 G HA2 -0.212 3.749 3.960 0.000 0.000 0.256 149 G HA3 -0.212 3.749 3.960 0.000 0.000 0.256 149 G C 0.212 175.334 174.900 0.369 0.000 0.977 149 G CA 0.575 45.901 45.100 0.378 0.000 0.652 149 G HN 1.094 nan 8.290 nan 0.000 0.531 150 T N -0.632 114.110 114.554 0.313 0.000 2.843 150 T HA 0.688 5.038 4.350 0.000 0.000 0.302 150 T C -1.075 173.756 174.700 0.218 0.000 1.232 150 T CA -0.514 61.738 62.100 0.252 0.000 1.009 150 T CB 1.452 70.483 68.868 0.272 0.000 1.254 150 T HN 0.547 nan 8.240 nan 0.000 0.504 151 I N 2.633 123.300 120.570 0.162 0.000 2.498 151 I HA 0.335 4.505 4.170 0.000 0.000 0.290 151 I C -0.689 175.477 176.117 0.081 0.000 1.032 151 I CA -0.974 60.405 61.300 0.132 0.000 1.073 151 I CB 2.023 40.110 38.000 0.144 0.000 1.251 151 I HN 0.614 nan 8.210 nan 0.000 0.426 152 D N 4.322 124.759 120.400 0.061 0.000 2.417 152 D HA 0.076 4.716 4.640 0.000 0.000 0.250 152 D C 1.305 177.622 176.300 0.029 0.000 1.166 152 D CA 0.420 54.437 54.000 0.029 0.000 0.881 152 D CB 1.748 42.559 40.800 0.018 0.000 1.164 152 D HN 0.693 nan 8.370 nan 0.000 0.467 153 G N 3.468 112.279 108.800 0.017 0.000 2.469 153 G HA2 -0.281 3.679 3.960 0.000 0.000 0.219 153 G HA3 -0.281 3.679 3.960 0.000 0.000 0.219 153 G C 1.070 175.978 174.900 0.014 0.000 1.150 153 G CA 0.534 45.644 45.100 0.016 0.000 0.763 153 G HN 0.587 nan 8.290 nan 0.000 0.561 154 D N 0.615 121.020 120.400 0.008 0.000 2.347 154 D HA 0.022 4.662 4.640 0.000 0.000 0.215 154 D C 0.933 177.240 176.300 0.012 0.000 0.976 154 D CA 0.389 54.394 54.000 0.007 0.000 0.884 154 D CB -0.021 40.779 40.800 0.001 0.000 0.915 154 D HN 0.354 nan 8.370 nan 0.000 0.526 155 K N 0.229 120.640 120.400 0.019 0.000 3.069 155 K HA -0.231 4.089 4.320 0.000 0.000 0.267 155 K C 0.681 177.293 176.600 0.020 0.000 1.082 155 K CA 0.909 57.211 56.287 0.025 0.000 0.782 155 K CB -1.527 30.989 32.500 0.026 0.000 1.230 155 K HN 0.508 nan 8.250 nan 0.000 0.488 156 E N -0.263 119.946 120.200 0.016 0.000 2.485 156 E HA 0.134 4.485 4.350 0.000 0.000 0.213 156 E C 0.468 177.077 176.600 0.015 0.000 0.923 156 E CA -0.365 56.043 56.400 0.014 0.000 1.054 156 E CB 0.274 29.979 29.700 0.008 0.000 1.077 156 E HN 0.305 nan 8.360 nan 0.000 0.509 157 I N 3.915 124.495 120.570 0.015 0.000 2.533 157 I HA 0.131 4.301 4.170 0.000 0.000 0.284 157 I C -2.164 173.973 176.117 0.034 0.000 1.109 157 I CA -2.215 59.096 61.300 0.019 0.000 1.412 157 I CB 0.340 38.345 38.000 0.009 0.000 1.396 157 I HN -0.170 nan 8.210 nan 0.000 0.543 158 P HA 0.001 nan 4.420 nan 0.000 0.266 158 P C -0.779 176.560 177.300 0.064 0.000 1.193 158 P CA 0.119 63.247 63.100 0.046 0.000 0.770 158 P CB 0.560 32.287 31.700 0.044 0.000 0.836 159 S N 0.551 116.292 115.700 0.068 0.000 2.565 159 S HA 0.642 5.112 4.470 0.000 0.000 0.269 159 S C -1.359 173.288 174.600 0.078 0.000 1.153 159 S CA -0.754 57.499 58.200 0.089 0.000 0.835 159 S CB 1.038 64.302 63.200 0.105 0.000 1.122 159 S HN 0.079 nan 8.310 nan 0.000 0.462 160 V N 2.668 122.635 119.914 0.087 0.000 2.525 160 V HA 0.677 4.798 4.120 0.000 0.000 0.299 160 V C -0.697 175.442 176.094 0.075 0.000 1.034 160 V CA -0.535 61.803 62.300 0.063 0.000 0.863 160 V CB 1.303 33.153 31.823 0.046 0.000 0.999 160 V HN 0.969 nan 8.190 nan 0.000 0.423 161 N N 2.528 121.247 118.700 0.031 0.000 2.825 161 N HA 0.585 5.325 4.740 0.000 0.000 0.253 161 N C -0.691 174.721 175.510 -0.162 0.000 1.426 161 N CA -0.628 52.406 53.050 -0.027 0.000 0.851 161 N CB 2.968 41.467 38.487 0.020 0.000 1.470 161 N HN 0.715 nan 8.380 nan 0.000 0.517 162 I N -1.798 118.556 120.570 -0.359 0.000 3.276 162 I HA 0.351 4.521 4.170 0.000 0.000 0.306 162 I C 0.331 176.128 176.117 -0.534 0.000 1.060 162 I CA -0.254 60.829 61.300 -0.362 0.000 1.133 162 I CB 0.468 38.280 38.000 -0.312 0.000 1.473 162 I HN 0.256 nan 8.210 nan 0.000 0.649 163 D N 1.205 121.445 120.400 -0.267 0.000 2.422 163 D HA 0.135 4.775 4.640 0.000 0.000 0.227 163 D C 0.429 176.627 176.300 -0.171 0.000 1.190 163 D CA -0.047 53.860 54.000 -0.155 0.000 0.905 163 D CB 0.174 40.992 40.800 0.031 0.000 1.034 163 D HN 0.535 nan 8.370 nan 0.000 0.507 164 Y N 1.981 122.294 120.300 0.022 0.000 2.242 164 Y HA -0.171 4.379 4.550 0.000 0.000 0.291 164 Y C 2.409 178.341 175.900 0.055 0.000 1.137 164 Y CA 1.006 59.105 58.100 -0.001 0.000 1.181 164 Y CB -0.583 37.880 38.460 0.004 0.000 0.989 164 Y HN 0.615 nan 8.280 nan 0.000 0.527 165 H N 0.316 119.472 119.070 0.143 0.000 2.290 165 H HA -0.186 4.370 4.556 0.000 0.000 0.298 165 H C 2.210 177.616 175.328 0.130 0.000 1.087 165 H CA 2.039 58.150 56.048 0.104 0.000 1.291 165 H CB -0.537 29.264 29.762 0.065 0.000 1.369 165 H HN 0.364 nan 8.280 nan 0.000 0.492 166 L N 1.073 122.534 121.223 0.397 0.000 2.083 166 L HA -0.033 4.307 4.340 0.000 0.000 0.209 166 L C 2.709 179.772 176.870 0.320 0.000 1.083 166 L CA 2.086 57.148 54.840 0.369 0.000 0.752 166 L CB -1.222 41.013 42.059 0.294 0.000 0.899 166 L HN 0.341 nan 8.230 nan 0.000 0.433 167 A N -0.510 122.359 122.820 0.081 0.000 1.902 167 A HA -0.080 4.240 4.320 0.000 0.000 0.217 167 A C 2.446 180.106 177.584 0.125 0.000 1.181 167 A CA 1.791 53.788 52.037 -0.065 0.000 0.623 167 A CB -1.124 17.632 19.000 -0.405 0.000 0.818 167 A HN 0.564 nan 8.150 nan 0.000 0.443 168 A N -1.459 121.473 122.820 0.186 0.000 1.898 168 A HA -0.070 4.250 4.320 0.000 0.000 0.216 168 A C 2.129 179.878 177.584 0.274 0.000 1.181 168 A CA 1.599 53.808 52.037 0.287 0.000 0.620 168 A CB -0.868 18.257 19.000 0.208 0.000 0.819 168 A HN 0.744 nan 8.150 nan 0.000 0.442 169 Y N 0.694 121.065 120.300 0.118 0.000 2.081 169 Y HA -0.308 4.242 4.550 0.000 0.000 0.280 169 Y C 2.504 178.476 175.900 0.121 0.000 1.163 169 Y CA 2.527 60.691 58.100 0.107 0.000 1.135 169 Y CB -0.476 38.055 38.460 0.119 0.000 0.970 169 Y HN 0.435 nan 8.280 nan 0.000 0.498 170 Q N -0.626 119.255 119.800 0.135 0.000 2.079 170 Q HA -0.164 4.176 4.340 0.000 0.000 0.200 170 Q C 2.461 178.447 176.000 -0.023 0.000 0.974 170 Q CA 1.793 57.612 55.803 0.027 0.000 0.840 170 Q CB -0.204 28.653 28.738 0.200 0.000 0.898 170 Q HN 0.408 nan 8.270 nan 0.000 0.430 171 S N 0.167 115.889 115.700 0.036 0.000 2.356 171 S HA -0.134 4.336 4.470 0.000 0.000 0.223 171 S C 2.064 176.652 174.600 -0.019 0.000 1.032 171 S CA 1.628 59.833 58.200 0.008 0.000 1.005 171 S CB -0.355 62.853 63.200 0.013 0.000 0.867 171 S HN 0.428 nan 8.310 nan 0.000 0.449 172 T N 1.838 116.405 114.554 0.021 0.000 2.708 172 T HA -0.083 4.267 4.350 0.000 0.000 0.266 172 T C 1.813 176.458 174.700 -0.092 0.000 1.037 172 T CA 1.172 63.290 62.100 0.030 0.000 1.146 172 T CB -0.199 68.763 68.868 0.157 0.000 0.865 172 T HN 0.347 nan 8.240 nan 0.000 0.435 173 K N 1.166 121.429 120.400 -0.228 0.000 2.103 173 K HA -0.154 4.166 4.320 0.000 0.000 0.207 173 K C 2.372 178.891 176.600 -0.134 0.000 1.048 173 K CA 1.358 57.490 56.287 -0.259 0.000 0.930 173 K CB -0.106 32.113 32.500 -0.469 0.000 0.716 173 K HN 0.232 nan 8.250 nan 0.000 0.444 174 K N 0.706 121.048 120.400 -0.098 0.000 2.057 174 K HA -0.132 4.188 4.320 0.000 0.000 0.207 174 K C 2.015 178.581 176.600 -0.058 0.000 1.049 174 K CA 1.277 57.529 56.287 -0.057 0.000 0.931 174 K CB -0.034 32.445 32.500 -0.034 0.000 0.714 174 K HN 0.141 nan 8.250 nan 0.000 0.440 175 L N 0.569 121.753 121.223 -0.065 0.000 2.156 175 L HA -0.088 4.252 4.340 0.000 0.000 0.208 175 L C 2.315 179.146 176.870 -0.065 0.000 1.095 175 L CA 0.655 55.452 54.840 -0.072 0.000 0.770 175 L CB -0.246 41.765 42.059 -0.080 0.000 0.914 175 L HN 0.205 nan 8.230 nan 0.000 0.439 176 I N 0.068 120.600 120.570 -0.063 0.000 2.179 176 I HA -0.277 3.893 4.170 0.000 0.000 0.242 176 I C 1.865 177.953 176.117 -0.048 0.000 1.088 176 I CA 1.249 62.515 61.300 -0.056 0.000 1.357 176 I CB -0.316 37.644 38.000 -0.066 0.000 1.051 176 I HN 0.255 nan 8.210 nan 0.000 0.409 177 D N 0.264 120.634 120.400 -0.049 0.000 2.310 177 D HA -0.100 4.540 4.640 0.000 0.000 0.212 177 D C 2.046 178.327 176.300 -0.031 0.000 0.965 177 D CA 1.273 55.252 54.000 -0.036 0.000 0.879 177 D CB -0.097 40.683 40.800 -0.033 0.000 0.921 177 D HN 0.344 nan 8.370 nan 0.000 0.510 178 S N -1.151 114.526 115.700 -0.039 0.000 2.634 178 S HA 0.350 4.820 4.470 0.000 0.000 0.221 178 S C 1.570 176.147 174.600 -0.039 0.000 0.952 178 S CA 0.358 58.536 58.200 -0.037 0.000 0.930 178 S CB 0.410 63.584 63.200 -0.044 0.000 0.780 178 S HN 0.256 nan 8.310 nan 0.000 0.498 179 G N 1.354 110.132 108.800 -0.038 0.000 2.176 179 G HA2 -0.212 3.748 3.960 0.000 0.000 0.232 179 G HA3 -0.212 3.748 3.960 0.000 0.000 0.232 179 G C -0.248 174.628 174.900 -0.041 0.000 0.986 179 G CA -0.361 44.719 45.100 -0.034 0.000 0.643 179 G HN 0.535 nan 8.290 nan 0.000 0.522 180 N N 0.503 119.171 118.700 -0.054 0.000 2.520 180 N HA 0.332 5.072 4.740 0.000 0.000 0.273 180 N C 0.788 176.273 175.510 -0.042 0.000 1.155 180 N CA 0.112 53.125 53.050 -0.062 0.000 0.967 180 N CB 1.202 39.632 38.487 -0.094 0.000 1.092 180 N HN 0.111 nan 8.380 nan 0.000 0.457 181 K N 1.334 121.714 120.400 -0.032 0.000 2.387 181 K HA 0.140 4.461 4.320 0.000 0.000 0.197 181 K C -0.042 176.554 176.600 -0.007 0.000 1.127 181 K CA 0.658 56.933 56.287 -0.020 0.000 0.950 181 K CB 0.642 33.133 32.500 -0.015 0.000 1.017 181 K HN 0.397 nan 8.250 nan 0.000 0.519 182 K N 1.718 122.116 120.400 -0.004 0.000 2.347 182 K HA 0.412 4.732 4.320 0.000 0.000 0.262 182 K C -0.604 176.013 176.600 0.029 0.000 1.052 182 K CA -0.174 56.127 56.287 0.023 0.000 0.946 182 K CB 1.030 33.548 32.500 0.029 0.000 1.220 182 K HN -0.052 nan 8.250 nan 0.000 0.450 183 I N 2.482 123.105 120.570 0.088 0.000 2.362 183 I HA 0.285 4.455 4.170 0.000 0.000 0.289 183 I C 0.137 176.392 176.117 0.229 0.000 0.994 183 I CA -0.708 60.661 61.300 0.116 0.000 1.158 183 I CB 1.789 39.885 38.000 0.160 0.000 1.315 183 I HN 0.516 nan 8.210 nan 0.000 0.451 184 A N 6.154 129.062 122.820 0.146 0.000 2.322 184 A HA 0.493 4.813 4.320 0.000 0.000 0.269 184 A C -1.310 176.294 177.584 0.034 0.000 1.094 184 A CA -0.110 52.043 52.037 0.193 0.000 0.807 184 A CB 0.415 19.578 19.000 0.272 0.000 1.047 184 A HN 0.697 nan 8.150 nan 0.000 0.487 185 Y N 1.264 121.488 120.300 -0.126 0.000 2.326 185 Y HA 0.544 5.094 4.550 0.000 0.000 0.329 185 Y C -0.630 175.244 175.900 -0.044 0.000 0.973 185 Y CA -0.454 57.495 58.100 -0.252 0.000 1.162 185 Y CB 1.397 39.419 38.460 -0.729 0.000 1.147 185 Y HN 0.536 nan 8.280 nan 0.000 0.456 186 I N 7.812 128.474 120.570 0.152 0.000 2.330 186 I HA 0.418 4.588 4.170 0.000 0.000 0.289 186 I C -0.313 175.904 176.117 0.167 0.000 1.001 186 I CA -0.336 61.060 61.300 0.161 0.000 1.193 186 I CB 0.851 38.865 38.000 0.024 0.000 1.345 186 I HN 0.610 nan 8.210 nan 0.000 0.461 187 M N 4.062 123.735 119.600 0.121 0.000 2.744 187 M HA 0.797 5.278 4.480 0.000 0.000 0.283 187 M C 0.118 176.350 176.300 -0.113 0.000 1.275 187 M CA -0.792 54.536 55.300 0.046 0.000 0.796 187 M CB 1.328 33.936 32.600 0.014 0.000 1.739 187 M HN 0.386 nan 8.290 nan 0.000 0.454 188 G N 0.218 108.904 108.800 -0.190 0.000 2.489 188 G HA2 0.322 4.282 3.960 0.000 0.000 0.271 188 G HA3 0.322 4.282 3.960 0.000 0.000 0.271 188 G C -0.633 174.195 174.900 -0.120 0.000 1.427 188 G CA -0.472 44.348 45.100 -0.468 0.000 1.057 188 G HN 0.812 nan 8.290 nan 0.000 0.532 189 S N -1.250 114.497 115.700 0.079 0.000 2.533 189 S HA 0.053 4.524 4.470 0.000 0.000 0.282 189 S C 1.246 175.871 174.600 0.041 0.000 1.304 189 S CA -0.713 57.548 58.200 0.101 0.000 1.063 189 S CB 0.592 63.896 63.200 0.175 0.000 0.881 189 S HN 0.382 nan 8.310 nan 0.000 0.493 190 L N 5.149 126.381 121.223 0.014 0.000 2.622 190 L HA 0.217 4.557 4.340 0.000 0.000 0.233 190 L C 1.987 178.858 176.870 0.001 0.000 1.156 190 L CA 1.360 56.195 54.840 -0.009 0.000 0.866 190 L CB -0.645 41.405 42.059 -0.015 0.000 0.980 190 L HN 0.710 nan 8.230 nan 0.000 0.448 191 K N -0.706 119.706 120.400 0.021 0.000 2.365 191 K HA -0.023 4.297 4.320 0.000 0.000 0.199 191 K C -0.147 176.464 176.600 0.018 0.000 1.045 191 K CA 0.294 56.593 56.287 0.019 0.000 0.962 191 K CB 0.145 32.662 32.500 0.028 0.000 0.759 191 K HN 0.302 nan 8.250 nan 0.000 0.469 192 D N 0.286 120.698 120.400 0.021 0.000 2.210 192 D HA 0.012 4.652 4.640 0.000 0.000 0.249 192 D C 1.248 177.539 176.300 -0.016 0.000 1.078 192 D CA -0.190 53.819 54.000 0.015 0.000 0.875 192 D CB 2.014 42.835 40.800 0.036 0.000 1.175 192 D HN -0.300 nan 8.370 nan 0.000 0.440 193 V N 2.685 122.596 119.914 -0.005 0.000 2.324 193 V HA -0.296 3.824 4.120 0.000 0.000 0.250 193 V C 2.407 178.478 176.094 -0.038 0.000 1.060 193 V CA 1.882 64.182 62.300 -0.001 0.000 1.042 193 V CB -0.595 31.250 31.823 0.035 0.000 0.650 193 V HN 0.643 nan 8.190 nan 0.000 0.450 194 E N 0.814 120.937 120.200 -0.128 0.000 2.114 194 E HA -0.296 4.054 4.350 0.000 0.000 0.199 194 E C 1.673 178.093 176.600 -0.300 0.000 1.008 194 E CA 1.984 58.136 56.400 -0.413 0.000 0.810 194 E CB -0.708 28.540 29.700 -0.754 0.000 0.739 194 E HN 0.657 nan 8.360 nan 0.000 0.456 195 N N 0.694 119.279 118.700 -0.191 0.000 2.368 195 N HA -0.059 4.681 4.740 0.000 0.000 0.176 195 N C 2.133 177.558 175.510 -0.142 0.000 1.021 195 N CA 1.866 54.816 53.050 -0.167 0.000 0.888 195 N CB -0.352 38.064 38.487 -0.118 0.000 0.995 195 N HN 0.499 nan 8.380 nan 0.000 0.437 196 T N -0.317 114.183 114.554 -0.089 0.000 2.833 196 T HA -0.046 4.304 4.350 0.000 0.000 0.269 196 T C 1.559 176.221 174.700 -0.063 0.000 1.054 196 T CA 0.923 62.982 62.100 -0.070 0.000 1.135 196 T CB -0.033 68.814 68.868 -0.035 0.000 0.869 196 T HN 0.011 nan 8.240 nan 0.000 0.466 197 E N 1.424 121.607 120.200 -0.029 0.000 2.072 197 E HA -0.019 4.331 4.350 0.000 0.000 0.191 197 E C 2.539 179.112 176.600 -0.046 0.000 0.985 197 E CA 0.775 57.196 56.400 0.035 0.000 0.801 197 E CB -0.263 29.527 29.700 0.150 0.000 0.750 197 E HN 0.610 nan 8.360 nan 0.000 0.452 198 R N 0.169 120.602 120.500 -0.111 0.000 2.081 198 R HA -0.116 4.225 4.340 0.000 0.000 0.235 198 R C 2.382 178.469 176.300 -0.355 0.000 1.131 198 R CA 1.606 57.560 56.100 -0.243 0.000 0.960 198 R CB -0.343 29.731 30.300 -0.377 0.000 0.856 198 R HN 0.091 nan 8.270 nan 0.000 0.436 199 M N 0.572 119.991 119.600 -0.302 0.000 2.108 199 M HA -0.142 4.338 4.480 0.000 0.000 0.261 199 M C 1.924 178.138 176.300 -0.143 0.000 1.066 199 M CA 1.616 56.792 55.300 -0.206 0.000 1.107 199 M CB -0.083 32.422 32.600 -0.159 0.000 1.356 199 M HN -0.065 nan 8.290 nan 0.000 0.406 200 V N 0.011 119.820 119.914 -0.175 0.000 2.343 200 V HA -0.178 3.942 4.120 0.000 0.000 0.247 200 V C 2.480 178.374 176.094 -0.333 0.000 1.051 200 V CA 2.000 64.181 62.300 -0.198 0.000 1.036 200 V CB -1.887 29.880 31.823 -0.094 0.000 0.654 200 V HN 0.689 nan 8.190 nan 0.000 0.451 201 G N -1.452 107.035 108.800 -0.521 0.000 2.402 201 G HA2 -0.325 3.635 3.960 0.000 0.000 0.216 201 G HA3 -0.325 3.635 3.960 0.000 0.000 0.216 201 G C 1.533 176.450 174.900 0.028 0.000 1.162 201 G CA 1.059 45.910 45.100 -0.416 0.000 0.777 201 G HN 0.540 nan 8.290 nan 0.000 0.539 202 Y N 1.340 121.593 120.300 -0.078 0.000 2.081 202 Y HA -0.236 4.314 4.550 -0.000 0.000 0.280 202 Y C 3.001 178.923 175.900 0.038 0.000 1.163 202 Y CA 2.457 60.579 58.100 0.037 0.000 1.135 202 Y CB -0.424 38.042 38.460 0.011 0.000 0.970 202 Y HN 0.302 nan 8.280 nan 0.000 0.498 203 Q N -0.190 119.549 119.800 -0.101 0.000 2.124 203 Q HA -0.243 4.097 4.340 0.000 0.000 0.202 203 Q C 2.323 178.259 176.000 -0.106 0.000 0.977 203 Q CA 1.761 57.441 55.803 -0.204 0.000 0.850 203 Q CB -0.265 28.310 28.738 -0.273 0.000 0.901 203 Q HN 0.659 nan 8.270 nan 0.000 0.429 204 E N 0.378 120.563 120.200 -0.025 0.000 2.051 204 E HA -0.217 4.133 4.350 0.000 0.000 0.192 204 E C 1.921 178.625 176.600 0.173 0.000 0.991 204 E CA 1.012 57.459 56.400 0.079 0.000 0.799 204 E CB -0.051 29.720 29.700 0.117 0.000 0.748 204 E HN 0.344 nan 8.360 nan 0.000 0.449 205 A N 1.157 124.095 122.820 0.196 0.000 1.902 205 A HA -0.156 4.164 4.320 0.000 0.000 0.217 205 A C 2.233 179.798 177.584 -0.031 0.000 1.181 205 A CA 1.193 53.263 52.037 0.055 0.000 0.623 205 A CB -0.646 18.278 19.000 -0.128 0.000 0.818 205 A HN 0.289 nan 8.150 nan 0.000 0.443 206 L N -1.255 119.903 121.223 -0.107 0.000 2.027 206 L HA -0.159 4.181 4.340 0.000 0.000 0.206 206 L C 2.589 179.433 176.870 -0.043 0.000 1.074 206 L CA 1.250 56.021 54.840 -0.115 0.000 0.745 206 L CB -0.655 41.286 42.059 -0.196 0.000 0.898 206 L HN 0.447 nan 8.230 nan 0.000 0.433 207 L N 0.391 121.600 121.223 -0.024 0.000 2.017 207 L HA -0.243 4.097 4.340 0.000 0.000 0.208 207 L C 2.545 179.426 176.870 0.017 0.000 1.073 207 L CA 1.862 56.702 54.840 -0.000 0.000 0.745 207 L CB -0.607 41.451 42.059 -0.002 0.000 0.894 207 L HN 0.283 nan 8.230 nan 0.000 0.432 208 E N -0.550 119.675 120.200 0.043 0.000 2.114 208 E HA -0.279 4.072 4.350 0.000 0.000 0.199 208 E C 1.788 178.407 176.600 0.032 0.000 1.008 208 E CA 1.351 57.786 56.400 0.059 0.000 0.810 208 E CB -0.205 29.570 29.700 0.126 0.000 0.739 208 E HN 0.614 nan 8.360 nan 0.000 0.456 209 A N 0.281 123.109 122.820 0.013 0.000 2.238 209 A HA 0.013 4.333 4.320 0.000 0.000 0.208 209 A C 0.341 177.923 177.584 -0.003 0.000 1.177 209 A CA 0.643 52.679 52.037 -0.002 0.000 0.804 209 A CB -0.492 18.495 19.000 -0.022 0.000 0.823 209 A HN 0.560 nan 8.150 nan 0.000 0.482 210 N N -1.148 117.553 118.700 0.001 0.000 2.735 210 N HA -0.145 4.595 4.740 0.000 0.000 0.248 210 N C -0.708 174.800 175.510 -0.003 0.000 1.083 210 N CA 0.704 53.755 53.050 0.001 0.000 0.703 210 N CB -1.317 37.172 38.487 0.003 0.000 1.005 210 N HN 0.588 nan 8.380 nan 0.000 0.550 211 I N 0.808 121.371 120.570 -0.010 0.000 2.336 211 I HA 0.143 4.313 4.170 0.000 0.000 0.292 211 I C 0.730 176.846 176.117 -0.002 0.000 0.991 211 I CA -0.595 60.697 61.300 -0.014 0.000 1.227 211 I CB 1.099 39.080 38.000 -0.032 0.000 1.366 211 I HN 0.078 nan 8.210 nan 0.000 0.466 212 E N 5.012 125.215 120.200 0.006 0.000 2.376 212 E HA 0.031 4.381 4.350 0.000 0.000 0.266 212 E C -0.651 175.977 176.600 0.046 0.000 1.009 212 E CA -0.208 56.210 56.400 0.029 0.000 0.902 212 E CB 0.946 30.654 29.700 0.013 0.000 0.972 212 E HN 0.302 nan 8.360 nan 0.000 0.439 213 F N 3.449 123.369 119.950 -0.050 0.000 2.538 213 F HA 0.050 4.577 4.527 0.001 0.000 0.371 213 F C -0.032 175.765 175.800 -0.005 0.000 1.087 213 F CA -0.184 57.789 58.000 -0.045 0.000 1.250 213 F CB 0.517 39.493 39.000 -0.041 0.000 1.110 213 F HN 0.223 nan 8.300 nan 0.000 0.570 214 D N 5.191 125.108 120.400 -0.805 0.000 2.505 214 D HA 0.112 4.753 4.640 0.000 0.000 0.250 214 D C 0.749 176.476 176.300 -0.955 0.000 1.164 214 D CA -0.343 53.238 54.000 -0.698 0.000 0.870 214 D CB 0.969 41.594 40.800 -0.292 0.000 1.160 214 D HN 0.757 nan 8.370 nan 0.000 0.549 215 E N 2.709 122.341 120.200 -0.946 0.000 2.209 215 E HA -0.256 4.094 4.350 0.000 0.000 0.196 215 E C 0.333 176.720 176.600 -0.355 0.000 0.993 215 E CA 1.109 57.198 56.400 -0.519 0.000 0.819 215 E CB -0.305 29.291 29.700 -0.174 0.000 0.745 215 E HN 0.435 nan 8.360 nan 0.000 0.477 216 N N 0.258 118.766 118.700 -0.321 0.000 2.571 216 N HA 0.026 4.766 4.740 0.000 0.000 0.189 216 N C 1.096 176.364 175.510 -0.404 0.000 1.154 216 N CA 0.382 53.244 53.050 -0.312 0.000 0.907 216 N CB 0.105 38.490 38.487 -0.171 0.000 0.977 216 N HN 0.219 nan 8.380 nan 0.000 0.449 217 L N 0.088 121.125 121.223 -0.311 0.000 2.640 217 L HA 0.211 4.551 4.340 0.000 0.000 0.230 217 L C -0.278 176.476 176.870 -0.192 0.000 1.123 217 L CA -0.029 54.737 54.840 -0.124 0.000 0.900 217 L CB 0.506 42.612 42.059 0.079 0.000 1.146 217 L HN -0.038 nan 8.230 nan 0.000 0.484 218 V N 0.290 119.968 119.914 -0.394 0.000 2.370 218 V HA 0.289 4.409 4.120 0.000 0.000 0.279 218 V C -0.637 175.164 176.094 -0.489 0.000 1.029 218 V CA -0.256 61.890 62.300 -0.257 0.000 0.870 218 V CB 1.186 32.961 31.823 -0.079 0.000 0.984 218 V HN -0.016 nan 8.190 nan 0.000 0.451 219 F N 3.716 123.660 119.950 -0.009 0.000 2.434 219 F HA 0.514 5.041 4.527 0.000 0.000 0.355 219 F C 0.540 176.324 175.800 -0.026 0.000 1.115 219 F CA -0.683 57.308 58.000 -0.015 0.000 1.010 219 F CB 1.305 40.294 39.000 -0.018 0.000 1.234 219 F HN 0.625 nan 8.300 nan 0.000 0.439 220 E N 0.290 120.539 120.200 0.082 0.000 2.239 220 E HA 0.778 5.128 4.350 0.000 0.000 0.261 220 E C 0.797 177.408 176.600 0.019 0.000 1.016 220 E CA -0.905 55.510 56.400 0.025 0.000 0.882 220 E CB 1.624 31.323 29.700 -0.002 0.000 1.190 220 E HN 0.677 nan 8.360 nan 0.000 0.415 221 G N 0.789 109.569 108.800 -0.032 0.000 2.157 221 G HA2 -0.231 3.729 3.960 0.000 0.000 0.248 221 G HA3 -0.231 3.729 3.960 0.000 0.000 0.248 221 G C -0.617 174.245 174.900 -0.063 0.000 0.979 221 G CA -0.059 45.056 45.100 0.024 0.000 0.650 221 G HN 0.490 nan 8.290 nan 0.000 0.529 222 N N -0.148 118.386 118.700 -0.278 0.000 2.425 222 N HA 0.594 5.334 4.740 0.000 0.000 0.268 222 N C -0.042 175.120 175.510 -0.580 0.000 0.991 222 N CA -0.169 52.734 53.050 -0.244 0.000 0.931 222 N CB 1.132 39.548 38.487 -0.117 0.000 1.130 222 N HN 0.250 nan 8.380 nan 0.000 0.493 223 Y N -0.730 119.450 120.300 -0.200 0.000 2.435 223 Y HA 0.079 4.629 4.550 0.000 0.000 0.270 223 Y C 1.139 176.914 175.900 -0.207 0.000 1.093 223 Y CA -0.302 57.552 58.100 -0.410 0.000 1.226 223 Y CB 0.593 38.848 38.460 -0.341 0.000 1.289 223 Y HN 0.406 nan 8.280 nan 0.000 0.529 224 S N -1.419 114.310 115.700 0.049 0.000 2.621 224 S HA 0.189 4.660 4.470 0.000 0.000 0.302 224 S C 0.557 175.213 174.600 0.093 0.000 1.093 224 S CA -0.635 57.616 58.200 0.084 0.000 1.017 224 S CB 1.283 64.537 63.200 0.090 0.000 1.077 224 S HN 0.284 nan 8.310 nan 0.000 0.517 225 Y N 2.008 122.312 120.300 0.007 0.000 2.102 225 Y HA -0.204 4.347 4.550 0.001 0.000 0.280 225 Y C 2.014 177.908 175.900 -0.009 0.000 1.178 225 Y CA 2.653 60.754 58.100 0.002 0.000 1.146 225 Y CB -0.540 37.928 38.460 0.014 0.000 0.968 225 Y HN 0.860 nan 8.280 nan 0.000 0.504 226 E N 0.091 120.330 120.200 0.065 0.000 2.077 226 E HA -0.236 4.114 4.350 0.000 0.000 0.193 226 E C 2.217 178.765 176.600 -0.088 0.000 0.989 226 E CA 1.778 58.157 56.400 -0.035 0.000 0.800 226 E CB -0.298 29.433 29.700 0.053 0.000 0.746 226 E HN 0.636 nan 8.360 nan 0.000 0.452 227 Q N -0.413 119.359 119.800 -0.048 0.000 2.124 227 Q HA -0.098 4.242 4.340 0.000 0.000 0.202 227 Q C 2.323 178.252 176.000 -0.118 0.000 0.977 227 Q CA 1.300 57.066 55.803 -0.062 0.000 0.850 227 Q CB -0.317 28.405 28.738 -0.026 0.000 0.901 227 Q HN 0.425 nan 8.270 nan 0.000 0.429 228 G N 1.378 110.093 108.800 -0.143 0.000 2.421 228 G HA2 -0.265 3.695 3.960 0.000 0.000 0.216 228 G HA3 -0.265 3.695 3.960 0.000 0.000 0.216 228 G C 1.249 176.006 174.900 -0.239 0.000 1.171 228 G CA 0.780 45.771 45.100 -0.182 0.000 0.775 228 G HN 0.214 nan 8.290 nan 0.000 0.543 229 K N 0.622 120.839 120.400 -0.306 0.000 2.057 229 K HA 0.056 4.376 4.320 0.000 0.000 0.207 229 K C 2.835 179.308 176.600 -0.211 0.000 1.049 229 K CA 1.039 57.151 56.287 -0.293 0.000 0.931 229 K CB -0.215 32.079 32.500 -0.342 0.000 0.714 229 K HN 0.266 nan 8.250 nan 0.000 0.440 230 A N 0.932 123.647 122.820 -0.175 0.000 2.121 230 A HA -0.045 4.275 4.320 0.000 0.000 0.218 230 A C 1.930 179.420 177.584 -0.156 0.000 1.154 230 A CA 0.978 52.934 52.037 -0.134 0.000 0.679 230 A CB -0.376 18.568 19.000 -0.094 0.000 0.795 230 A HN 0.164 nan 8.150 nan 0.000 0.458 231 L N -1.277 119.824 121.223 -0.205 0.000 2.418 231 L HA -0.007 4.333 4.340 0.000 0.000 0.218 231 L C 2.885 179.572 176.870 -0.306 0.000 1.125 231 L CA 0.532 55.200 54.840 -0.286 0.000 0.835 231 L CB -0.303 41.538 42.059 -0.362 0.000 0.953 231 L HN 0.416 nan 8.230 nan 0.000 0.454 232 A N 0.288 122.948 122.820 -0.268 0.000 1.908 232 A HA -0.269 4.052 4.320 0.000 0.000 0.218 232 A C 2.156 179.595 177.584 -0.241 0.000 1.181 232 A CA 1.920 53.779 52.037 -0.296 0.000 0.627 232 A CB -0.384 18.445 19.000 -0.285 0.000 0.818 232 A HN 0.395 nan 8.150 nan 0.000 0.445 233 E N -0.658 119.435 120.200 -0.178 0.000 2.051 233 E HA -0.190 4.160 4.350 0.000 0.000 0.192 233 E C 2.347 178.889 176.600 -0.096 0.000 0.991 233 E CA 1.393 57.720 56.400 -0.122 0.000 0.799 233 E CB -0.099 29.547 29.700 -0.091 0.000 0.748 233 E HN 0.576 nan 8.360 nan 0.000 0.449 234 R N -0.184 120.249 120.500 -0.110 0.000 2.081 234 R HA -0.149 4.191 4.340 0.000 0.000 0.235 234 R C 2.229 178.507 176.300 -0.037 0.000 1.131 234 R CA 0.905 56.970 56.100 -0.059 0.000 0.960 234 R CB -0.245 30.011 30.300 -0.073 0.000 0.856 234 R HN 0.107 nan 8.270 nan 0.000 0.436 235 L N 0.493 121.630 121.223 -0.143 0.000 2.056 235 L HA -0.128 4.212 4.340 0.000 0.000 0.207 235 L C 2.174 179.074 176.870 0.050 0.000 1.078 235 L CA 1.554 56.370 54.840 -0.039 0.000 0.749 235 L CB -0.480 41.524 42.059 -0.091 0.000 0.901 235 L HN 0.153 nan 8.230 nan 0.000 0.433 236 L N -0.527 120.683 121.223 -0.021 0.000 2.083 236 L HA -0.218 4.122 4.340 0.000 0.000 0.209 236 L C 2.529 179.414 176.870 0.025 0.000 1.083 236 L CA 1.582 56.425 54.840 0.006 0.000 0.752 236 L CB -0.643 41.382 42.059 -0.057 0.000 0.899 236 L HN 0.471 nan 8.230 nan 0.000 0.433 237 E N 0.644 120.853 120.200 0.015 0.000 2.204 237 E HA -0.210 4.140 4.350 0.000 0.000 0.194 237 E C 1.964 178.592 176.600 0.046 0.000 0.989 237 E CA 0.876 57.291 56.400 0.025 0.000 0.824 237 E CB 0.001 29.712 29.700 0.018 0.000 0.756 237 E HN 0.432 nan 8.360 nan 0.000 0.477 238 R N -0.421 120.124 120.500 0.074 0.000 2.317 238 R HA 0.139 4.479 4.340 0.000 0.000 0.208 238 R C 0.922 177.270 176.300 0.079 0.000 0.914 238 R CA 0.467 56.619 56.100 0.087 0.000 1.060 238 R CB 0.604 30.991 30.300 0.146 0.000 1.015 238 R HN 0.390 nan 8.270 nan 0.000 0.498 239 G N 0.815 109.662 108.800 0.077 0.000 2.148 239 G HA2 -0.338 3.622 3.960 0.000 0.000 0.254 239 G HA3 -0.338 3.622 3.960 0.000 0.000 0.254 239 G C 0.253 175.208 174.900 0.091 0.000 0.981 239 G CA 0.109 45.252 45.100 0.072 0.000 0.670 239 G HN 0.488 nan 8.290 nan 0.000 0.528 240 A N 0.440 123.342 122.820 0.137 0.000 2.548 240 A HA 0.569 4.889 4.320 0.000 0.000 0.247 240 A C 1.535 179.211 177.584 0.154 0.000 1.067 240 A CA 1.646 53.774 52.037 0.151 0.000 0.757 240 A CB 0.169 19.312 19.000 0.239 0.000 0.996 240 A HN 1.574 nan 8.150 nan 0.000 0.504 241 T N -0.910 113.606 114.554 -0.063 0.000 3.054 241 T HA 0.415 4.765 4.350 0.000 0.000 0.255 241 T C 0.437 174.628 174.700 -0.848 0.000 1.035 241 T CA 0.496 62.463 62.100 -0.222 0.000 0.941 241 T CB -0.603 68.198 68.868 -0.113 0.000 1.026 241 T HN 1.523 nan 8.240 nan 0.000 0.533 242 S N -0.354 114.779 115.700 -0.945 0.000 2.611 242 S HA 0.815 5.285 4.470 0.000 0.000 0.268 242 S C -1.641 172.647 174.600 -0.520 0.000 1.156 242 S CA -0.678 56.901 58.200 -1.036 0.000 0.817 242 S CB 1.410 64.324 63.200 -0.476 0.000 1.122 242 S HN 1.060 nan 8.310 nan 0.000 0.466 243 A N 0.580 123.220 122.820 -0.300 0.000 2.540 243 A HA 0.708 5.028 4.320 0.000 0.000 0.297 243 A C -1.179 176.294 177.584 -0.185 0.000 1.056 243 A CA -0.704 51.267 52.037 -0.110 0.000 0.700 243 A CB 1.396 20.442 19.000 0.077 0.000 1.280 243 A HN 1.308 nan 8.150 nan 0.000 0.398 244 V N 1.645 121.347 119.914 -0.354 0.000 2.509 244 V HA 0.569 4.689 4.120 0.000 0.000 0.284 244 V C -0.186 175.566 176.094 -0.571 0.000 1.047 244 V CA -0.424 61.544 62.300 -0.554 0.000 0.952 244 V CB 1.328 32.554 31.823 -0.995 0.000 0.988 244 V HN 0.681 nan 8.190 nan 0.000 0.469 245 V N 3.475 123.192 119.914 -0.328 0.000 2.483 245 V HA 0.269 4.389 4.120 0.000 0.000 0.297 245 V C 0.737 176.763 176.094 -0.113 0.000 1.027 245 V CA -0.181 62.018 62.300 -0.170 0.000 0.855 245 V CB 1.638 33.411 31.823 -0.084 0.000 0.995 245 V HN 0.901 nan 8.190 nan 0.000 0.424 246 S N 2.098 117.770 115.700 -0.046 0.000 2.406 246 S HA 0.015 4.485 4.470 0.000 0.000 0.228 246 S C 0.639 175.057 174.600 -0.303 0.000 1.020 246 S CA 0.898 59.025 58.200 -0.123 0.000 0.965 246 S CB -0.135 62.985 63.200 -0.132 0.000 0.798 246 S HN 0.789 nan 8.310 nan 0.000 0.488 247 H N 1.164 120.173 119.070 -0.102 0.000 2.459 247 H HA 0.252 4.808 4.556 0.000 0.000 0.332 247 H C -0.007 175.279 175.328 -0.070 0.000 1.094 247 H CA -0.653 55.326 56.048 -0.115 0.000 1.224 247 H CB 1.311 31.010 29.762 -0.105 0.000 1.449 247 H HN 0.073 nan 8.280 nan 0.000 0.484 248 D N 1.434 121.856 120.400 0.036 0.000 2.144 248 D HA -0.137 4.503 4.640 0.000 0.000 0.199 248 D C 2.012 178.353 176.300 0.069 0.000 0.984 248 D CA 1.785 55.805 54.000 0.033 0.000 0.834 248 D CB -0.110 40.702 40.800 0.020 0.000 0.955 248 D HN 0.674 nan 8.370 nan 0.000 0.465 249 T N -1.128 113.484 114.554 0.096 0.000 2.788 249 T HA -0.111 4.239 4.350 0.000 0.000 0.268 249 T C 2.203 176.990 174.700 0.144 0.000 1.044 249 T CA 1.067 63.247 62.100 0.134 0.000 1.139 249 T CB -0.729 68.215 68.868 0.127 0.000 0.867 249 T HN -0.011 nan 8.240 nan 0.000 0.454 250 V N 2.097 122.063 119.914 0.087 0.000 2.379 250 V HA 0.022 4.143 4.120 0.000 0.000 0.245 250 V C 3.247 179.338 176.094 -0.005 0.000 1.044 250 V CA 1.338 63.652 62.300 0.023 0.000 1.036 250 V CB -1.418 30.407 31.823 0.003 0.000 0.664 250 V HN 0.664 nan 8.190 nan 0.000 0.453 251 A N 0.071 122.901 122.820 0.016 0.000 1.902 251 A HA -0.158 4.162 4.320 0.000 0.000 0.217 251 A C 2.397 179.989 177.584 0.013 0.000 1.181 251 A CA 2.101 54.139 52.037 0.000 0.000 0.623 251 A CB -0.703 18.299 19.000 0.003 0.000 0.818 251 A HN 0.331 nan 8.150 nan 0.000 0.443 252 V N -0.052 119.900 119.914 0.064 0.000 2.343 252 V HA -0.189 3.931 4.120 0.000 0.000 0.247 252 V C 2.817 178.959 176.094 0.080 0.000 1.051 252 V CA 1.982 64.352 62.300 0.117 0.000 1.036 252 V CB -1.492 30.452 31.823 0.202 0.000 0.654 252 V HN 0.616 nan 8.190 nan 0.000 0.451 253 G N -0.226 108.559 108.800 -0.026 0.000 2.418 253 G HA2 -0.254 3.706 3.960 0.000 0.000 0.217 253 G HA3 -0.254 3.706 3.960 0.000 0.000 0.217 253 G C 1.579 176.304 174.900 -0.292 0.000 1.158 253 G CA 1.158 45.991 45.100 -0.445 0.000 0.771 253 G HN 0.428 nan 8.290 nan 0.000 0.545 254 L N 0.159 121.271 121.223 -0.185 0.000 1.994 254 L HA 0.036 4.376 4.340 0.000 0.000 0.208 254 L C 2.554 179.324 176.870 -0.168 0.000 1.071 254 L CA 1.647 56.375 54.840 -0.185 0.000 0.745 254 L CB -0.658 41.316 42.059 -0.141 0.000 0.892 254 L HN 0.195 nan 8.230 nan 0.000 0.431 255 L N -1.013 120.153 121.223 -0.095 0.000 2.042 255 L HA -0.180 4.160 4.340 0.000 0.000 0.210 255 L C 2.472 179.303 176.870 -0.065 0.000 1.076 255 L CA 2.085 56.886 54.840 -0.065 0.000 0.749 255 L CB -0.954 41.099 42.059 -0.009 0.000 0.893 255 L HN 0.332 nan 8.230 nan 0.000 0.432 256 S N -0.198 115.472 115.700 -0.051 0.000 2.356 256 S HA -0.141 4.329 4.470 0.000 0.000 0.223 256 S C 2.075 176.633 174.600 -0.070 0.000 1.032 256 S CA 1.167 59.353 58.200 -0.024 0.000 1.005 256 S CB -0.630 62.582 63.200 0.020 0.000 0.867 256 S HN 0.679 nan 8.310 nan 0.000 0.449 257 A N 1.529 124.269 122.820 -0.134 0.000 1.930 257 A HA -0.015 4.305 4.320 0.000 0.000 0.217 257 A C 2.102 179.598 177.584 -0.148 0.000 1.175 257 A CA 1.178 53.129 52.037 -0.144 0.000 0.627 257 A CB -0.469 18.418 19.000 -0.187 0.000 0.815 257 A HN 0.346 nan 8.150 nan 0.000 0.443 258 M N -1.054 118.437 119.600 -0.183 0.000 2.132 258 M HA -0.077 4.403 4.480 0.000 0.000 0.263 258 M C 2.102 178.333 176.300 -0.115 0.000 1.065 258 M CA 1.288 56.466 55.300 -0.204 0.000 1.122 258 M CB -1.015 31.413 32.600 -0.286 0.000 1.365 258 M HN 0.336 nan 8.290 nan 0.000 0.411 259 M N -0.037 119.518 119.600 -0.075 0.000 2.175 259 M HA -0.148 4.332 4.480 0.000 0.000 0.264 259 M C 1.440 177.726 176.300 -0.023 0.000 1.063 259 M CA 1.360 56.642 55.300 -0.030 0.000 1.119 259 M CB -1.448 31.153 32.600 0.000 0.000 1.377 259 M HN 0.155 nan 8.290 nan 0.000 0.415 260 D N 0.602 120.982 120.400 -0.033 0.000 2.218 260 D HA -0.109 4.531 4.640 0.000 0.000 0.204 260 D C 1.694 177.973 176.300 -0.035 0.000 0.976 260 D CA 1.058 55.042 54.000 -0.027 0.000 0.853 260 D CB -0.102 40.678 40.800 -0.033 0.000 0.939 260 D HN 0.368 nan 8.370 nan 0.000 0.481 261 K N -0.548 119.819 120.400 -0.055 0.000 2.459 261 K HA 0.164 4.484 4.320 0.000 0.000 0.193 261 K C 1.048 177.625 176.600 -0.039 0.000 1.030 261 K CA 0.461 56.715 56.287 -0.054 0.000 1.026 261 K CB 0.500 32.951 32.500 -0.082 0.000 0.809 261 K HN 0.098 nan 8.250 nan 0.000 0.504 262 G N 1.436 110.218 108.800 -0.029 0.000 2.176 262 G HA2 -0.227 3.733 3.960 0.000 0.000 0.252 262 G HA3 -0.227 3.733 3.960 0.000 0.000 0.252 262 G C 0.009 174.900 174.900 -0.015 0.000 1.024 262 G CA -0.087 45.005 45.100 -0.014 0.000 0.755 262 G HN 0.116 nan 8.290 nan 0.000 0.507 263 V N 0.741 120.636 119.914 -0.033 0.000 2.530 263 V HA 0.238 4.358 4.120 0.000 0.000 0.282 263 V C 1.017 177.112 176.094 0.002 0.000 1.048 263 V CA -0.158 62.128 62.300 -0.024 0.000 0.997 263 V CB 1.378 33.155 31.823 -0.076 0.000 0.987 263 V HN 0.320 nan 8.190 nan 0.000 0.477 264 K N 4.118 124.533 120.400 0.026 0.000 2.338 264 K HA 0.386 4.707 4.320 0.000 0.000 0.290 264 K C -0.859 175.770 176.600 0.047 0.000 1.069 264 K CA -0.204 56.100 56.287 0.029 0.000 0.941 264 K CB 1.070 33.587 32.500 0.028 0.000 1.023 264 K HN 0.442 nan 8.250 nan 0.000 0.477 265 V N 5.985 125.914 119.914 0.025 0.000 2.384 265 V HA 0.173 4.293 4.120 0.000 0.000 0.287 265 V C -1.406 174.676 176.094 -0.020 0.000 1.020 265 V CA -1.371 60.946 62.300 0.029 0.000 0.850 265 V CB 1.589 33.425 31.823 0.023 0.000 0.987 265 V HN 0.696 nan 8.190 nan 0.000 0.436 266 P HA 0.116 nan 4.420 nan 0.000 0.255 266 P C 0.808 178.113 177.300 0.007 0.000 1.248 266 P CA 0.168 63.269 63.100 0.001 0.000 0.807 266 P CB 0.825 32.514 31.700 -0.019 0.000 1.150 267 E N 0.946 121.154 120.200 0.013 0.000 2.033 267 E HA -0.172 4.178 4.350 0.000 0.000 0.199 267 E C 1.440 178.052 176.600 0.020 0.000 1.011 267 E CA 1.713 58.120 56.400 0.013 0.000 0.815 267 E CB -0.479 29.231 29.700 0.016 0.000 0.755 267 E HN 0.252 nan 8.360 nan 0.000 0.451 268 D N -2.022 118.407 120.400 0.048 0.000 2.380 268 D HA 0.126 4.766 4.640 0.000 0.000 0.212 268 D C -0.405 175.972 176.300 0.128 0.000 1.021 268 D CA 0.248 54.290 54.000 0.071 0.000 0.884 268 D CB 0.505 41.352 40.800 0.078 0.000 1.001 268 D HN 0.028 nan 8.370 nan 0.000 0.506 269 F N 0.982 120.915 119.950 -0.028 0.000 2.581 269 F HA 0.290 4.817 4.527 -0.000 0.000 0.311 269 F C -0.985 174.790 175.800 -0.040 0.000 1.113 269 F CA -0.725 57.255 58.000 -0.034 0.000 0.935 269 F CB 1.991 40.967 39.000 -0.040 0.000 1.232 269 F HN -0.395 nan 8.300 nan 0.000 0.445 270 E N 5.955 125.967 120.200 -0.313 0.000 2.227 270 E HA 0.638 4.988 4.350 0.000 0.000 0.268 270 E C -1.250 175.274 176.600 -0.127 0.000 0.907 270 E CA -0.871 55.439 56.400 -0.150 0.000 0.786 270 E CB 3.062 32.655 29.700 -0.177 0.000 1.191 270 E HN 0.468 nan 8.360 nan 0.000 0.411 271 I N 3.076 123.645 120.570 -0.003 0.000 2.533 271 I HA 0.406 4.577 4.170 0.000 0.000 0.290 271 I C -0.756 175.345 176.117 -0.027 0.000 1.056 271 I CA -0.649 60.661 61.300 0.017 0.000 1.057 271 I CB 1.688 39.742 38.000 0.089 0.000 1.240 271 I HN 0.331 nan 8.210 nan 0.000 0.423 272 I N 4.311 124.843 120.570 -0.062 0.000 2.389 272 I HA 0.312 4.483 4.170 0.000 0.000 0.288 272 I C 0.210 176.280 176.117 -0.077 0.000 0.999 272 I CA -0.261 61.001 61.300 -0.063 0.000 1.129 272 I CB 1.974 39.928 38.000 -0.077 0.000 1.288 272 I HN 0.517 nan 8.210 nan 0.000 0.444 273 S N 3.279 118.951 115.700 -0.045 0.000 2.681 273 S HA 0.517 4.987 4.470 0.000 0.000 0.270 273 S C 1.052 175.619 174.600 -0.055 0.000 1.209 273 S CA -0.011 58.161 58.200 -0.046 0.000 0.988 273 S CB 1.439 64.628 63.200 -0.018 0.000 1.006 273 S HN 0.810 nan 8.310 nan 0.000 0.558 274 G N -0.276 108.487 108.800 -0.060 0.000 2.921 274 G HA2 0.466 4.426 3.960 0.000 0.000 0.213 274 G HA3 0.466 4.426 3.960 0.000 0.000 0.213 274 G C 0.629 175.505 174.900 -0.041 0.000 1.143 274 G CA 0.515 45.576 45.100 -0.065 0.000 0.764 274 G HN 0.862 nan 8.290 nan 0.000 0.542 275 A N -0.124 122.684 122.820 -0.020 0.000 2.295 275 A HA 0.386 4.707 4.320 0.000 0.000 0.193 275 A C 0.946 178.533 177.584 0.005 0.000 1.512 275 A CA 0.892 52.953 52.037 0.041 0.000 1.103 275 A CB 0.016 19.126 19.000 0.184 0.000 1.331 275 A HN 0.454 nan 8.150 nan 0.000 0.501 276 N N 0.350 119.044 118.700 -0.009 0.000 2.783 276 N HA -0.155 4.585 4.740 0.000 0.000 0.247 276 N C 0.076 175.591 175.510 0.009 0.000 1.089 276 N CA 0.910 53.956 53.050 -0.007 0.000 0.690 276 N CB -1.862 36.584 38.487 -0.068 0.000 0.991 276 N HN 0.826 nan 8.380 nan 0.000 0.552 277 S N -1.449 114.259 115.700 0.013 0.000 2.600 277 S HA 0.460 4.930 4.470 0.000 0.000 0.265 277 S C -1.127 173.419 174.600 -0.089 0.000 1.325 277 S CA -0.564 57.631 58.200 -0.009 0.000 1.002 277 S CB 1.255 64.476 63.200 0.035 0.000 0.921 277 S HN 0.043 nan 8.310 nan 0.000 0.554 278 P HA -0.132 nan 4.420 nan 0.000 0.217 278 P C 1.492 178.332 177.300 -0.767 0.000 1.148 278 P CA 1.171 64.079 63.100 -0.321 0.000 0.828 278 P CB -0.398 31.152 31.700 -0.249 0.000 0.783 279 I N -2.803 117.391 120.570 -0.628 0.000 2.700 279 I HA -0.141 4.029 4.170 0.000 0.000 0.261 279 I C 1.639 177.602 176.117 -0.258 0.000 1.219 279 I CA 1.874 62.815 61.300 -0.599 0.000 1.463 279 I CB -1.505 36.374 38.000 -0.202 0.000 1.092 279 I HN -0.038 nan 8.210 nan 0.000 0.452 280 T N -1.450 113.008 114.554 -0.160 0.000 3.072 280 T HA -0.034 4.316 4.350 0.000 0.000 0.266 280 T C 1.589 176.304 174.700 0.025 0.000 1.127 280 T CA 0.837 62.920 62.100 -0.029 0.000 1.107 280 T CB -0.310 68.559 68.868 0.001 0.000 0.910 280 T HN 0.635 nan 8.240 nan 0.000 0.513 281 Q N -0.875 118.932 119.800 0.011 0.000 2.356 281 Q HA 0.158 4.498 4.340 0.000 0.000 0.205 281 Q C 0.837 177.039 176.000 0.336 0.000 0.901 281 Q CA 0.163 56.060 55.803 0.156 0.000 0.938 281 Q CB 0.102 28.941 28.738 0.168 0.000 1.081 281 Q HN 0.523 nan 8.270 nan 0.000 0.517 282 Y N 1.342 121.684 120.300 0.070 0.000 2.523 282 Y HA 0.058 4.608 4.550 0.000 0.000 0.279 282 Y C 1.405 177.355 175.900 0.083 0.000 1.139 282 Y CA -0.003 58.137 58.100 0.066 0.000 1.296 282 Y CB -0.194 38.297 38.460 0.051 0.000 1.045 282 Y HN -0.007 nan 8.280 nan 0.000 0.538 283 T N -2.568 112.131 114.554 0.241 0.000 2.934 283 T HA 0.417 4.767 4.350 0.000 0.000 0.283 283 T C -1.210 173.615 174.700 0.208 0.000 1.005 283 T CA -0.592 61.620 62.100 0.187 0.000 1.041 283 T CB 2.002 70.948 68.868 0.129 0.000 1.042 283 T HN 0.076 nan 8.240 nan 0.000 0.505 284 Y N 2.778 123.119 120.300 0.069 0.000 2.326 284 Y HA 0.483 5.034 4.550 0.000 0.000 0.329 284 Y C -2.395 173.532 175.900 0.045 0.000 0.973 284 Y CA -2.403 55.729 58.100 0.052 0.000 1.162 284 Y CB 1.446 39.930 38.460 0.040 0.000 1.147 284 Y HN 0.621 nan 8.280 nan 0.000 0.456 285 P HA 0.136 nan 4.420 nan 0.000 0.272 285 P C -0.604 176.585 177.300 -0.184 0.000 1.230 285 P CA -0.258 62.450 63.100 -0.653 0.000 0.788 285 P CB 0.774 32.187 31.700 -0.478 0.000 0.949 286 T N -0.329 114.174 114.554 -0.085 0.000 2.919 286 T HA 0.300 4.651 4.350 0.000 0.000 0.302 286 T C 0.533 175.238 174.700 0.009 0.000 1.031 286 T CA -0.679 61.437 62.100 0.026 0.000 1.127 286 T CB 0.099 69.009 68.868 0.070 0.000 0.952 286 T HN 0.216 nan 8.240 nan 0.000 0.540 287 L N 3.070 124.313 121.223 0.034 0.000 2.281 287 L HA 0.235 4.576 4.340 0.000 0.000 0.285 287 L C 1.003 177.899 176.870 0.043 0.000 1.074 287 L CA -0.627 54.230 54.840 0.028 0.000 0.817 287 L CB 0.608 42.685 42.059 0.029 0.000 1.168 287 L HN 0.808 nan 8.230 nan 0.000 0.434 288 T N 2.118 116.693 114.554 0.034 0.000 2.934 288 T HA 0.124 4.474 4.350 0.000 0.000 0.306 288 T C 0.152 174.875 174.700 0.038 0.000 1.042 288 T CA 0.306 62.436 62.100 0.050 0.000 1.145 288 T CB 0.603 69.488 68.868 0.028 0.000 0.982 288 T HN 0.588 nan 8.240 nan 0.000 0.544 289 S N 1.863 117.596 115.700 0.055 0.000 2.533 289 S HA 0.422 4.892 4.470 0.000 0.000 0.271 289 S C -0.582 173.992 174.600 -0.043 0.000 1.143 289 S CA -0.824 57.379 58.200 0.006 0.000 0.891 289 S CB 1.099 64.305 63.200 0.009 0.000 1.105 289 S HN 0.465 nan 8.310 nan 0.000 0.468 290 V N 4.426 124.307 119.914 -0.055 0.000 2.540 290 V HA 0.144 4.264 4.120 0.000 0.000 0.297 290 V C 0.548 176.540 176.094 -0.170 0.000 1.024 290 V CA -0.061 62.192 62.300 -0.079 0.000 1.105 290 V CB 0.292 32.083 31.823 -0.054 0.000 0.938 290 V HN 0.805 nan 8.190 nan 0.000 0.482 291 N N 4.882 123.385 118.700 -0.329 0.000 2.437 291 N HA 0.187 4.927 4.740 0.000 0.000 0.243 291 N C -0.279 175.128 175.510 -0.172 0.000 1.041 291 N CA -0.160 52.635 53.050 -0.426 0.000 0.940 291 N CB 0.591 38.453 38.487 -1.041 0.000 1.133 291 N HN 0.713 nan 8.380 nan 0.000 0.506 292 Q N 3.435 123.187 119.800 -0.082 0.000 2.286 292 Q HA 0.267 4.608 4.340 0.000 0.000 0.257 292 Q C -2.034 173.943 176.000 -0.039 0.000 0.941 292 Q CA -1.764 54.023 55.803 -0.027 0.000 0.912 292 Q CB 1.250 30.008 28.738 0.032 0.000 1.192 292 Q HN 0.530 nan 8.270 nan 0.000 0.410 293 P HA 0.056 nan 4.420 nan 0.000 0.247 293 P C 0.113 177.412 177.300 -0.001 0.000 1.756 293 P CA 0.126 63.229 63.100 0.005 0.000 1.117 293 P CB 0.173 31.888 31.700 0.025 0.000 1.869 294 L N 1.528 122.732 121.223 -0.031 0.000 2.017 294 L HA -0.205 4.136 4.340 0.000 0.000 0.208 294 L C 2.405 179.251 176.870 -0.040 0.000 1.073 294 L CA 1.625 56.401 54.840 -0.107 0.000 0.745 294 L CB -1.058 40.887 42.059 -0.189 0.000 0.894 294 L HN 0.175 nan 8.230 nan 0.000 0.432 295 Y N 1.448 121.704 120.300 -0.073 0.000 2.081 295 Y HA -0.356 4.194 4.550 0.000 0.000 0.280 295 Y C 2.409 178.287 175.900 -0.037 0.000 1.163 295 Y CA 2.098 60.169 58.100 -0.048 0.000 1.135 295 Y CB -0.240 38.203 38.460 -0.029 0.000 0.970 295 Y HN 0.253 nan 8.280 nan 0.000 0.498 296 D N 0.072 120.551 120.400 0.132 0.000 2.144 296 D HA -0.188 4.452 4.640 0.000 0.000 0.199 296 D C 2.361 178.642 176.300 -0.032 0.000 0.984 296 D CA 1.421 55.453 54.000 0.052 0.000 0.834 296 D CB -0.472 40.382 40.800 0.090 0.000 0.955 296 D HN 0.418 nan 8.370 nan 0.000 0.465 297 L N 0.644 121.844 121.223 -0.038 0.000 2.012 297 L HA -0.144 4.196 4.340 0.000 0.000 0.210 297 L C 2.608 179.441 176.870 -0.061 0.000 1.073 297 L CA 1.625 56.441 54.840 -0.040 0.000 0.748 297 L CB -0.800 41.233 42.059 -0.045 0.000 0.891 297 L HN 0.106 nan 8.230 nan 0.000 0.431 298 G N -0.770 107.957 108.800 -0.121 0.000 2.421 298 G HA2 -0.220 3.740 3.960 0.000 0.000 0.216 298 G HA3 -0.220 3.740 3.960 0.000 0.000 0.216 298 G C 1.756 176.549 174.900 -0.178 0.000 1.171 298 G CA 0.789 45.800 45.100 -0.149 0.000 0.775 298 G HN 0.477 nan 8.290 nan 0.000 0.543 299 A N 0.099 122.760 122.820 -0.266 0.000 1.902 299 A HA 0.087 4.407 4.320 0.000 0.000 0.217 299 A C 2.606 180.140 177.584 -0.083 0.000 1.181 299 A CA 1.834 53.739 52.037 -0.220 0.000 0.623 299 A CB -0.664 18.191 19.000 -0.242 0.000 0.818 299 A HN 0.254 nan 8.150 nan 0.000 0.443 300 V N -0.092 119.793 119.914 -0.047 0.000 2.343 300 V HA -0.241 3.879 4.120 0.000 0.000 0.247 300 V C 3.058 179.159 176.094 0.011 0.000 1.051 300 V CA 1.893 64.192 62.300 -0.002 0.000 1.036 300 V CB -1.247 30.581 31.823 0.007 0.000 0.654 300 V HN 0.618 nan 8.190 nan 0.000 0.451 301 A N -0.522 122.300 122.820 0.002 0.000 1.883 301 A HA -0.292 4.029 4.320 0.000 0.000 0.217 301 A C 2.168 179.773 177.584 0.035 0.000 1.186 301 A CA 2.517 54.569 52.037 0.025 0.000 0.624 301 A CB -0.553 18.463 19.000 0.026 0.000 0.822 301 A HN 0.468 nan 8.150 nan 0.000 0.444 302 M N -0.307 119.301 119.600 0.014 0.000 2.175 302 M HA -0.056 4.424 4.480 0.000 0.000 0.264 302 M C 2.045 178.407 176.300 0.104 0.000 1.063 302 M CA 1.455 56.781 55.300 0.043 0.000 1.119 302 M CB -0.432 32.158 32.600 -0.016 0.000 1.377 302 M HN 0.378 nan 8.290 nan 0.000 0.415 303 R N -0.680 119.872 120.500 0.087 0.000 2.081 303 R HA -0.150 4.190 4.340 0.000 0.000 0.235 303 R C 2.106 178.473 176.300 0.111 0.000 1.131 303 R CA 1.585 57.767 56.100 0.137 0.000 0.960 303 R CB -0.928 29.436 30.300 0.105 0.000 0.856 303 R HN 0.348 nan 8.270 nan 0.000 0.436 304 L N 1.010 122.279 121.223 0.077 0.000 2.017 304 L HA -0.146 4.194 4.340 0.000 0.000 0.208 304 L C 2.095 179.007 176.870 0.070 0.000 1.073 304 L CA 1.481 56.359 54.840 0.064 0.000 0.745 304 L CB -0.614 41.476 42.059 0.052 0.000 0.894 304 L HN 0.105 nan 8.230 nan 0.000 0.432 305 L N -0.962 120.309 121.223 0.079 0.000 2.083 305 L HA -0.181 4.159 4.340 0.000 0.000 0.209 305 L C 2.313 179.238 176.870 0.092 0.000 1.083 305 L CA 2.338 57.223 54.840 0.075 0.000 0.752 305 L CB -1.086 41.018 42.059 0.075 0.000 0.899 305 L HN 0.340 nan 8.230 nan 0.000 0.433 306 T N -0.316 114.333 114.554 0.157 0.000 2.684 306 T HA -0.230 4.120 4.350 0.000 0.000 0.267 306 T C 1.882 176.640 174.700 0.096 0.000 1.036 306 T CA 1.876 64.096 62.100 0.201 0.000 1.148 306 T CB -0.174 68.883 68.868 0.316 0.000 0.863 306 T HN 0.375 nan 8.240 nan 0.000 0.436 307 K N 0.653 121.097 120.400 0.073 0.000 2.032 307 K HA -0.018 4.302 4.320 0.000 0.000 0.209 307 K C 2.301 178.917 176.600 0.027 0.000 1.048 307 K CA 1.129 57.440 56.287 0.039 0.000 0.927 307 K CB -0.438 32.083 32.500 0.035 0.000 0.712 307 K HN 0.313 nan 8.250 nan 0.000 0.441 308 L N 0.451 121.692 121.223 0.030 0.000 2.046 308 L HA -0.180 4.160 4.340 0.000 0.000 0.208 308 L C 2.539 179.411 176.870 0.004 0.000 1.077 308 L CA 1.247 56.097 54.840 0.018 0.000 0.747 308 L CB -0.392 41.681 42.059 0.022 0.000 0.896 308 L HN 0.246 nan 8.230 nan 0.000 0.432 309 M N -0.727 118.872 119.600 -0.002 0.000 2.319 309 M HA -0.142 4.338 4.480 0.000 0.000 0.265 309 M C 1.984 178.266 176.300 -0.030 0.000 1.068 309 M CA 1.446 56.727 55.300 -0.033 0.000 1.118 309 M CB -0.152 32.400 32.600 -0.079 0.000 1.395 309 M HN 0.237 nan 8.290 nan 0.000 0.435 310 L N -0.022 121.194 121.223 -0.011 0.000 2.554 310 L HA -0.006 4.334 4.340 0.000 0.000 0.226 310 L C 0.359 177.224 176.870 -0.008 0.000 1.137 310 L CA 0.213 55.047 54.840 -0.010 0.000 0.863 310 L CB -0.347 41.710 42.059 -0.003 0.000 0.985 310 L HN 0.265 nan 8.230 nan 0.000 0.451 311 K N 0.465 120.862 120.400 -0.005 0.000 3.071 311 K HA -0.191 4.130 4.320 0.000 0.000 0.265 311 K C -0.258 176.341 176.600 -0.001 0.000 1.060 311 K CA 0.541 56.827 56.287 -0.003 0.000 0.767 311 K CB -1.540 30.957 32.500 -0.006 0.000 1.241 311 K HN 0.434 nan 8.250 nan 0.000 0.486 312 E N 1.076 121.277 120.200 0.002 0.000 2.343 312 E HA 0.077 4.428 4.350 0.000 0.000 0.269 312 E C -0.330 176.273 176.600 0.006 0.000 1.047 312 E CA -0.781 55.620 56.400 0.002 0.000 0.874 312 E CB 0.645 30.346 29.700 0.003 0.000 1.033 312 E HN 0.061 nan 8.360 nan 0.000 0.409 313 D N 1.282 121.685 120.400 0.005 0.000 2.458 313 D HA 0.072 4.712 4.640 0.000 0.000 0.243 313 D C -0.881 175.425 176.300 0.009 0.000 1.146 313 D CA 0.271 54.275 54.000 0.006 0.000 0.877 313 D CB 0.763 41.566 40.800 0.004 0.000 1.176 313 D HN -0.042 nan 8.370 nan 0.000 0.461 314 V N 4.230 124.151 119.914 0.010 0.000 2.349 314 V HA 0.055 4.175 4.120 0.000 0.000 0.284 314 V C 1.233 177.334 176.094 0.012 0.000 1.014 314 V CA -0.644 61.664 62.300 0.013 0.000 0.826 314 V CB 1.411 33.245 31.823 0.017 0.000 1.009 314 V HN 0.530 nan 8.190 nan 0.000 0.431 315 E N 4.272 124.479 120.200 0.011 0.000 2.012 315 E HA -0.202 4.148 4.350 0.000 0.000 0.197 315 E C 0.837 177.443 176.600 0.010 0.000 1.007 315 E CA 1.187 57.592 56.400 0.009 0.000 0.816 315 E CB 0.115 29.819 29.700 0.008 0.000 0.762 315 E HN 0.605 nan 8.360 nan 0.000 0.451 316 Q N 1.508 121.316 119.800 0.012 0.000 2.333 316 Q HA 0.248 4.589 4.340 0.000 0.000 0.268 316 Q C -0.409 175.602 176.000 0.018 0.000 1.007 316 Q CA -0.215 55.597 55.803 0.014 0.000 0.810 316 Q CB 1.316 30.061 28.738 0.012 0.000 1.264 316 Q HN 0.266 nan 8.270 nan 0.000 0.452 317 N N 2.260 120.972 118.700 0.021 0.000 2.205 317 N HA 0.022 4.763 4.740 0.000 0.000 0.201 317 N C -0.681 174.848 175.510 0.032 0.000 1.128 317 N CA 0.073 53.139 53.050 0.027 0.000 0.867 317 N CB 0.616 39.118 38.487 0.026 0.000 0.996 317 N HN 0.392 nan 8.380 nan 0.000 0.503 318 Q N 1.435 121.252 119.800 0.029 0.000 2.509 318 Q HA 0.318 4.658 4.340 0.000 0.000 0.230 318 Q C -0.517 175.500 176.000 0.027 0.000 1.089 318 Q CA -0.050 55.773 55.803 0.034 0.000 0.901 318 Q CB 1.196 29.953 28.738 0.032 0.000 1.208 318 Q HN 0.373 nan 8.270 nan 0.000 0.529 319 L N 1.655 122.896 121.223 0.030 0.000 2.312 319 L HA 0.519 4.859 4.340 0.000 0.000 0.281 319 L C -0.002 176.876 176.870 0.013 0.000 1.070 319 L CA -0.905 53.948 54.840 0.021 0.000 0.805 319 L CB 1.169 43.242 42.059 0.024 0.000 1.174 319 L HN 0.090 nan 8.230 nan 0.000 0.434 320 V N 4.872 124.788 119.914 0.002 0.000 2.483 320 V HA 0.420 4.540 4.120 0.000 0.000 0.297 320 V C 0.084 176.174 176.094 -0.007 0.000 1.027 320 V CA -0.448 61.844 62.300 -0.014 0.000 0.855 320 V CB 1.894 33.708 31.823 -0.016 0.000 0.995 320 V HN 0.529 nan 8.190 nan 0.000 0.424 321 L N 3.010 124.226 121.223 -0.011 0.000 2.360 321 L HA 0.605 4.945 4.340 0.000 0.000 0.271 321 L C -0.054 176.825 176.870 0.016 0.000 1.057 321 L CA -0.917 53.924 54.840 0.002 0.000 0.803 321 L CB 1.150 43.212 42.059 0.004 0.000 1.207 321 L HN 0.481 nan 8.230 nan 0.000 0.445 322 D N 0.616 121.021 120.400 0.008 0.000 2.399 322 D HA 0.153 4.794 4.640 0.000 0.000 0.241 322 D C -0.150 176.154 176.300 0.006 0.000 1.133 322 D CA 0.284 54.273 54.000 -0.018 0.000 0.890 322 D CB 0.564 41.335 40.800 -0.049 0.000 1.201 322 D HN 0.485 nan 8.370 nan 0.000 0.432 323 H N -1.344 117.699 119.070 -0.045 0.000 2.797 323 H HA 0.674 5.230 4.556 0.000 0.000 0.362 323 H C -0.702 174.593 175.328 -0.056 0.000 1.183 323 H CA -0.770 55.235 56.048 -0.071 0.000 1.197 323 H CB 1.626 31.339 29.762 -0.081 0.000 1.835 323 H HN 0.314 nan 8.280 nan 0.000 0.567 324 E N 0.432 120.576 120.200 -0.094 0.000 2.410 324 E HA 0.487 4.837 4.350 0.000 0.000 0.269 324 E C -0.648 175.925 176.600 -0.046 0.000 0.937 324 E CA -0.959 55.393 56.400 -0.080 0.000 0.793 324 E CB 2.983 32.694 29.700 0.018 0.000 1.314 324 E HN 0.411 nan 8.360 nan 0.000 0.447 325 I N 1.865 122.465 120.570 0.050 0.000 2.354 325 I HA 0.258 4.429 4.170 0.000 0.000 0.292 325 I C -0.926 175.334 176.117 0.238 0.000 0.989 325 I CA -0.654 60.685 61.300 0.064 0.000 1.188 325 I CB 0.598 38.653 38.000 0.091 0.000 1.342 325 I HN 0.267 nan 8.210 nan 0.000 0.457 326 F N 4.136 124.108 119.950 0.037 0.000 2.350 326 F HA 0.277 4.804 4.527 0.000 0.000 0.365 326 F C 0.767 176.577 175.800 0.016 0.000 1.122 326 F CA -0.954 57.060 58.000 0.024 0.000 1.139 326 F CB 0.875 39.889 39.000 0.023 0.000 1.220 326 F HN 0.289 nan 8.300 nan 0.000 0.499 327 S N 5.231 121.042 115.700 0.186 0.000 2.481 327 S HA 0.497 4.967 4.470 0.000 0.000 0.276 327 S C 0.674 175.315 174.600 0.067 0.000 1.247 327 S CA -0.414 57.843 58.200 0.095 0.000 1.053 327 S CB 0.845 64.081 63.200 0.060 0.000 0.925 327 S HN 0.563 nan 8.310 nan 0.000 0.491 328 R N 1.672 122.205 120.500 0.054 0.000 3.460 328 R HA 0.480 4.820 4.340 0.000 0.000 0.219 328 R C 0.524 176.830 176.300 0.010 0.000 1.633 328 R CA -0.988 55.134 56.100 0.036 0.000 0.940 328 R CB 0.059 30.389 30.300 0.050 0.000 1.845 328 R HN 0.250 nan 8.270 nan 0.000 0.528 329 R N 0.723 121.217 120.500 -0.011 0.000 2.297 329 R HA 0.051 4.391 4.340 0.000 0.000 0.197 329 R C 1.615 177.878 176.300 -0.061 0.000 0.943 329 R CA 0.657 56.729 56.100 -0.047 0.000 1.038 329 R CB -0.336 29.904 30.300 -0.101 0.000 0.957 329 R HN 0.590 nan 8.270 nan 0.000 0.484 330 S N -0.706 114.971 115.700 -0.039 0.000 2.593 330 S HA 0.026 4.496 4.470 0.000 0.000 0.217 330 S C 0.711 175.300 174.600 -0.019 0.000 0.966 330 S CA -0.103 58.080 58.200 -0.029 0.000 0.914 330 S CB -0.164 63.029 63.200 -0.012 0.000 0.776 330 S HN 0.252 nan 8.310 nan 0.000 0.523 331 T N -1.232 113.310 114.554 -0.021 0.000 2.907 331 T HA 0.564 4.914 4.350 0.000 0.000 0.292 331 T C -0.568 174.119 174.700 -0.022 0.000 1.043 331 T CA -1.046 61.038 62.100 -0.026 0.000 1.003 331 T CB 1.777 70.631 68.868 -0.023 0.000 1.084 331 T HN 0.092 nan 8.240 nan 0.000 0.483 332 K N 0.000 120.384 120.400 -0.026 0.000 2.780 332 K HA 0.000 4.320 4.320 0.000 0.000 0.191 332 K CA 0.000 56.276 56.287 -0.019 0.000 0.838 332 K CB 0.000 32.486 32.500 -0.023 0.000 1.064 332 K HN 0.000 nan 8.250 nan 0.000 0.543