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 2oza_1_A DATA FIRST_RESID 51 DATA SEQUENCE GLQIKKNAII DDYKVTSQVL GLGINGKVLQ IFNKRTQEKF ALKMLQDCPK DATA SEQUENCE ARREVELHWR ASQCPHIVRI VDVYENLYAG RKCLLIVMEC LDGGELFSRI DATA SEQUENCE QDRGDQAFTE REASEIMKSI GEAIQYLHSI NIAHRDVKPE NLLYTSKRPN DATA SEQUENCE AILKLTDFGF AKETTSHNSL TTPCYTPYYV APEVLGPEKY DKSCDMWSLG DATA SEQUENCE VIMYILLCGY PPFYSNHGLX XXXXXXXRIR MGQYEFPNPE WSEVSEEVKM DATA SEQUENCE LIRNLLKTEP TQRMTITEFM NHPWIMQSTK VPQTPLHTSR VLKEDKERWE DATA SEQUENCE DVKEEMTSAL ATMRVDYEQI KIKKIEDASN PLLLKRRKKA 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 51 G HA2 0.000 nan 3.960 nan 0.000 0.244 51 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 51 G C 0.000 174.927 174.900 0.045 0.000 0.946 51 G CA 0.000 45.178 45.100 0.131 0.000 0.502 52 L N 2.059 123.182 121.223 -0.166 0.000 2.367 52 L HA 0.744 5.084 4.340 0.000 0.000 0.275 52 L C -0.253 176.382 176.870 -0.393 0.000 1.129 52 L CA -0.145 54.304 54.840 -0.651 0.000 0.839 52 L CB 1.383 42.859 42.059 -0.972 0.000 1.133 52 L HN 0.303 nan 8.230 nan 0.000 0.453 53 Q N 4.279 123.838 119.800 -0.402 0.000 2.325 53 Q HA 0.529 4.869 4.340 0.000 0.000 0.262 53 Q C -0.988 174.812 176.000 -0.334 0.000 0.968 53 Q CA -0.013 55.620 55.803 -0.284 0.000 0.877 53 Q CB 1.476 30.096 28.738 -0.197 0.000 1.253 53 Q HN 0.643 nan 8.270 nan 0.000 0.448 54 I N 3.108 123.516 120.570 -0.270 0.000 2.371 54 I HA 0.179 4.349 4.170 0.000 0.000 0.290 54 I C 0.093 176.073 176.117 -0.230 0.000 1.028 54 I CA -0.359 60.780 61.300 -0.270 0.000 1.345 54 I CB 0.831 38.715 38.000 -0.193 0.000 1.407 54 I HN 0.326 nan 8.210 nan 0.000 0.501 55 K N 5.597 125.805 120.400 -0.319 0.000 2.237 55 K HA 0.192 4.512 4.320 0.000 0.000 0.270 55 K C 0.289 176.850 176.600 -0.066 0.000 1.015 55 K CA -0.407 55.734 56.287 -0.242 0.000 0.949 55 K CB 0.989 33.211 32.500 -0.463 0.000 0.976 55 K HN 0.321 nan 8.250 nan 0.000 0.472 56 K N 0.882 121.281 120.400 -0.000 0.000 2.353 56 K HA 0.013 4.333 4.320 0.000 0.000 0.195 56 K C 0.322 176.975 176.600 0.089 0.000 1.031 56 K CA 0.021 56.332 56.287 0.040 0.000 1.079 56 K CB 0.068 32.575 32.500 0.010 0.000 0.857 56 K HN 0.595 nan 8.250 nan 0.000 0.535 57 N N 0.953 119.734 118.700 0.135 0.000 2.381 57 N HA 0.124 4.864 4.740 0.000 0.000 0.254 57 N C -0.219 175.369 175.510 0.130 0.000 1.264 57 N CA -0.271 52.855 53.050 0.127 0.000 0.942 57 N CB 0.548 39.108 38.487 0.123 0.000 1.190 57 N HN -0.073 nan 8.380 nan 0.000 0.495 58 A N 0.545 123.399 122.820 0.056 0.000 2.520 58 A HA 0.070 4.391 4.320 0.000 0.000 0.245 58 A C 1.409 178.939 177.584 -0.089 0.000 1.072 58 A CA -0.485 51.549 52.037 -0.004 0.000 0.761 58 A CB -0.464 18.536 19.000 0.000 0.000 1.004 58 A HN 0.849 nan 8.150 nan 0.000 0.499 59 I N 2.852 123.262 120.570 -0.265 0.000 2.614 59 I HA -0.193 3.977 4.170 0.000 0.000 0.258 59 I C 1.856 177.849 176.117 -0.207 0.000 1.189 59 I CA 1.550 62.501 61.300 -0.581 0.000 1.462 59 I CB -0.104 37.433 38.000 -0.770 0.000 1.092 59 I HN 0.836 nan 8.210 nan 0.000 0.442 60 I N -1.849 118.661 120.570 -0.100 0.000 2.493 60 I HA -0.211 3.959 4.170 0.000 0.000 0.254 60 I C 1.705 177.826 176.117 0.007 0.000 1.160 60 I CA 1.085 62.374 61.300 -0.018 0.000 1.445 60 I CB -0.891 37.105 38.000 -0.007 0.000 1.086 60 I HN 0.063 nan 8.210 nan 0.000 0.433 61 D N 1.946 122.346 120.400 0.000 0.000 2.133 61 D HA -0.197 4.444 4.640 0.000 0.000 0.195 61 D C 1.725 178.031 176.300 0.009 0.000 0.997 61 D CA 1.713 55.722 54.000 0.015 0.000 0.840 61 D CB -0.227 40.592 40.800 0.032 0.000 0.947 61 D HN 0.560 nan 8.370 nan 0.000 0.452 62 D N -1.734 118.677 120.400 0.018 0.000 2.394 62 D HA 0.016 4.656 4.640 0.000 0.000 0.226 62 D C 0.058 176.225 176.300 -0.221 0.000 0.990 62 D CA 0.301 54.250 54.000 -0.085 0.000 0.902 62 D CB 0.607 41.399 40.800 -0.014 0.000 1.038 62 D HN 0.260 nan 8.370 nan 0.000 0.499 63 Y N 0.754 121.044 120.300 -0.016 0.000 2.409 63 Y HA 0.297 4.847 4.550 0.000 0.000 0.343 63 Y C 0.322 176.243 175.900 0.036 0.000 0.973 63 Y CA -1.034 57.087 58.100 0.035 0.000 1.064 63 Y CB 1.909 40.372 38.460 0.005 0.000 1.207 63 Y HN -0.442 nan 8.280 nan 0.000 0.452 64 K N 2.650 123.193 120.400 0.240 0.000 2.338 64 K HA 0.298 4.618 4.320 0.000 0.000 0.290 64 K C -1.023 175.706 176.600 0.215 0.000 1.069 64 K CA -0.182 56.215 56.287 0.183 0.000 0.941 64 K CB 0.308 32.904 32.500 0.160 0.000 1.023 64 K HN 0.517 nan 8.250 nan 0.000 0.477 65 V N 5.812 125.799 119.914 0.122 0.000 2.313 65 V HA 0.005 4.125 4.120 0.000 0.000 0.252 65 V C 0.737 176.877 176.094 0.078 0.000 1.112 65 V CA -0.521 61.820 62.300 0.069 0.000 0.984 65 V CB 0.014 31.831 31.823 -0.011 0.000 1.157 65 V HN 0.906 nan 8.190 nan 0.000 0.493 66 T N 1.583 116.212 114.554 0.124 0.000 2.766 66 T HA 0.148 4.498 4.350 0.000 0.000 0.295 66 T C 1.328 176.070 174.700 0.070 0.000 1.024 66 T CA 0.111 62.285 62.100 0.124 0.000 1.018 66 T CB 1.297 70.286 68.868 0.201 0.000 1.002 66 T HN 0.646 nan 8.240 nan 0.000 0.532 67 S N -0.467 115.273 115.700 0.066 0.000 2.486 67 S HA 0.060 4.530 4.470 0.000 0.000 0.220 67 S C 1.000 175.629 174.600 0.048 0.000 1.011 67 S CA -0.369 57.860 58.200 0.049 0.000 0.921 67 S CB -0.427 62.801 63.200 0.047 0.000 0.785 67 S HN 0.827 nan 8.310 nan 0.000 0.517 68 Q N 2.323 122.159 119.800 0.060 0.000 2.333 68 Q HA 0.126 4.466 4.340 0.000 0.000 0.299 68 Q C -0.389 175.637 176.000 0.043 0.000 1.067 68 Q CA 0.348 56.184 55.803 0.056 0.000 0.943 68 Q CB 0.869 29.651 28.738 0.074 0.000 1.233 68 Q HN 0.461 nan 8.270 nan 0.000 0.401 69 V N 2.505 122.441 119.914 0.037 0.000 2.483 69 V HA 0.274 4.394 4.120 0.000 0.000 0.295 69 V C 0.899 177.011 176.094 0.029 0.000 1.035 69 V CA -0.586 61.732 62.300 0.030 0.000 0.896 69 V CB 1.298 33.141 31.823 0.033 0.000 0.986 69 V HN 0.856 nan 8.190 nan 0.000 0.447 70 L N 3.398 124.635 121.223 0.023 0.000 2.509 70 L HA 0.532 4.872 4.340 0.000 0.000 0.222 70 L C 1.242 178.134 176.870 0.037 0.000 1.123 70 L CA 1.117 55.973 54.840 0.027 0.000 0.856 70 L CB -0.138 41.933 42.059 0.019 0.000 0.985 70 L HN 1.135 nan 8.230 nan 0.000 0.456 71 G N -0.076 108.747 108.800 0.037 0.000 2.334 71 G HA2 0.141 4.101 3.960 0.000 0.000 0.249 71 G HA3 0.141 4.101 3.960 0.000 0.000 0.249 71 G C -1.710 173.216 174.900 0.043 0.000 1.327 71 G CA -0.861 44.265 45.100 0.044 0.000 0.979 71 G HN -0.080 nan 8.290 nan 0.000 0.471 72 L N 0.496 121.749 121.223 0.050 0.000 2.431 72 L HA 0.749 5.089 4.340 0.000 0.000 0.266 72 L C 0.772 177.675 176.870 0.056 0.000 0.978 72 L CA -0.334 54.535 54.840 0.049 0.000 0.822 72 L CB 1.918 44.005 42.059 0.048 0.000 1.310 72 L HN 1.107 nan 8.230 nan 0.000 0.409 73 G N 1.317 110.149 108.800 0.052 0.000 3.119 73 G HA2 0.604 4.564 3.960 0.000 0.000 0.206 73 G HA3 0.604 4.564 3.960 0.000 0.000 0.206 73 G C 0.596 175.527 174.900 0.053 0.000 1.313 73 G CA -0.561 44.575 45.100 0.059 0.000 1.010 73 G HN 0.456 nan 8.290 nan 0.000 0.578 74 I N -0.191 120.409 120.570 0.050 0.000 2.102 74 I HA -0.107 4.063 4.170 0.000 0.000 0.228 74 I C 2.328 178.462 176.117 0.028 0.000 1.057 74 I CA 1.152 62.474 61.300 0.036 0.000 1.334 74 I CB -0.193 37.818 38.000 0.018 0.000 1.096 74 I HN 0.443 nan 8.210 nan 0.000 0.396 75 N N -0.239 118.473 118.700 0.020 0.000 2.463 75 N HA 0.028 4.768 4.740 0.000 0.000 0.181 75 N C 0.366 175.896 175.510 0.032 0.000 1.078 75 N CA 0.018 53.081 53.050 0.021 0.000 0.902 75 N CB 0.255 38.749 38.487 0.012 0.000 0.970 75 N HN 0.342 nan 8.380 nan 0.000 0.451 76 G N 0.707 109.526 108.800 0.032 0.000 2.495 76 G HA2 0.344 4.304 3.960 0.000 0.000 0.318 76 G HA3 0.344 4.304 3.960 0.000 0.000 0.318 76 G C -1.111 173.807 174.900 0.031 0.000 1.257 76 G CA -0.653 44.464 45.100 0.027 0.000 0.962 76 G HN 0.127 nan 8.290 nan 0.000 0.483 77 K N 0.731 121.148 120.400 0.028 0.000 2.264 77 K HA 0.523 4.843 4.320 0.000 0.000 0.277 77 K C -0.030 176.570 176.600 0.001 0.000 1.067 77 K CA -0.727 55.575 56.287 0.025 0.000 0.900 77 K CB 1.661 34.185 32.500 0.039 0.000 1.124 77 K HN 0.383 nan 8.250 nan 0.000 0.469 78 V N 1.998 121.916 119.914 0.007 0.000 2.488 78 V HA 0.409 4.529 4.120 0.000 0.000 0.277 78 V C -0.616 175.472 176.094 -0.011 0.000 1.046 78 V CA -0.807 61.488 62.300 -0.007 0.000 0.986 78 V CB -0.021 31.808 31.823 0.010 0.000 0.989 78 V HN 0.614 nan 8.190 nan 0.000 0.475 79 L N 3.889 125.092 121.223 -0.033 0.000 2.342 79 L HA 0.604 4.944 4.340 0.000 0.000 0.271 79 L C 0.058 176.909 176.870 -0.032 0.000 1.008 79 L CA -0.662 54.163 54.840 -0.025 0.000 0.818 79 L CB 1.436 43.471 42.059 -0.039 0.000 1.296 79 L HN 0.841 nan 8.230 nan 0.000 0.427 80 Q N 2.747 122.535 119.800 -0.019 0.000 2.352 80 Q HA 0.651 4.991 4.340 0.000 0.000 0.260 80 Q C -0.800 175.163 176.000 -0.060 0.000 0.976 80 Q CA -0.176 55.591 55.803 -0.060 0.000 0.881 80 Q CB 1.040 29.755 28.738 -0.039 0.000 1.235 80 Q HN 0.685 nan 8.270 nan 0.000 0.419 81 I N -1.071 119.397 120.570 -0.169 0.000 3.191 81 I HA 0.643 4.813 4.170 0.000 0.000 0.313 81 I C -1.571 174.366 176.117 -0.301 0.000 1.193 81 I CA -1.282 59.983 61.300 -0.057 0.000 0.968 81 I CB 1.882 39.891 38.000 0.015 0.000 1.262 81 I HN 0.539 nan 8.210 nan 0.000 0.456 82 F N 1.226 121.322 119.950 0.243 0.000 2.565 82 F HA 0.420 4.947 4.527 0.000 0.000 0.313 82 F C 0.105 176.107 175.800 0.337 0.000 1.091 82 F CA -0.675 57.475 58.000 0.250 0.000 0.915 82 F CB 1.598 40.663 39.000 0.110 0.000 1.208 82 F HN 0.515 nan 8.300 nan 0.000 0.453 83 N N 2.921 121.900 118.700 0.464 0.000 2.475 83 N HA 0.056 4.796 4.740 0.000 0.000 0.267 83 N C 0.738 176.283 175.510 0.058 0.000 1.169 83 N CA 0.249 53.341 53.050 0.069 0.000 0.947 83 N CB 1.010 39.581 38.487 0.140 0.000 1.061 83 N HN 0.698 nan 8.380 nan 0.000 0.466 84 K N 3.655 124.019 120.400 -0.060 0.000 1.985 84 K HA -0.129 4.191 4.320 0.000 0.000 0.210 84 K C 1.792 178.387 176.600 -0.007 0.000 1.047 84 K CA 1.375 57.656 56.287 -0.011 0.000 0.932 84 K CB 0.053 32.532 32.500 -0.036 0.000 0.716 84 K HN 0.572 nan 8.250 nan 0.000 0.439 85 R N 0.201 120.681 120.500 -0.033 0.000 2.073 85 R HA -0.095 4.245 4.340 0.000 0.000 0.234 85 R C 2.398 178.706 176.300 0.013 0.000 1.134 85 R CA 1.980 58.073 56.100 -0.013 0.000 0.952 85 R CB -0.448 29.837 30.300 -0.023 0.000 0.850 85 R HN 0.393 nan 8.270 nan 0.000 0.433 86 T N -3.162 111.412 114.554 0.035 0.000 2.990 86 T HA 0.101 4.451 4.350 0.000 0.000 0.250 86 T C 0.522 175.271 174.700 0.083 0.000 1.041 86 T CA -0.147 61.989 62.100 0.061 0.000 1.010 86 T CB 0.380 69.301 68.868 0.089 0.000 1.003 86 T HN 0.204 nan 8.240 nan 0.000 0.499 87 Q N 0.767 120.635 119.800 0.112 0.000 2.468 87 Q HA -0.181 4.159 4.340 0.000 0.000 0.256 87 Q C -0.216 175.905 176.000 0.201 0.000 0.984 87 Q CA 0.965 56.867 55.803 0.164 0.000 1.110 87 Q CB -1.994 26.790 28.738 0.076 0.000 1.527 87 Q HN 0.709 nan 8.270 nan 0.000 0.535 88 E N 1.136 121.412 120.200 0.127 0.000 2.408 88 E HA 0.131 4.481 4.350 0.000 0.000 0.259 88 E C 0.075 176.524 176.600 -0.251 0.000 1.110 88 E CA -0.221 56.126 56.400 -0.088 0.000 0.929 88 E CB 0.602 30.186 29.700 -0.192 0.000 0.971 88 E HN 0.054 nan 8.360 nan 0.000 0.438 89 K N 2.927 123.007 120.400 -0.533 0.000 2.183 89 K HA 0.304 4.624 4.320 0.000 0.000 0.274 89 K C -1.329 174.714 176.600 -0.929 0.000 1.009 89 K CA -0.121 55.726 56.287 -0.734 0.000 0.888 89 K CB 0.436 32.635 32.500 -0.501 0.000 1.078 89 K HN 0.314 nan 8.250 nan 0.000 0.459 90 F N 0.557 120.349 119.950 -0.263 0.000 2.849 90 F HA 0.627 5.154 4.527 0.000 0.000 0.341 90 F C -0.418 175.276 175.800 -0.177 0.000 1.185 90 F CA -1.155 56.760 58.000 -0.142 0.000 1.007 90 F CB 1.714 40.680 39.000 -0.056 0.000 1.454 90 F HN 0.535 nan 8.300 nan 0.000 0.518 91 A N 1.109 123.996 122.820 0.112 0.000 2.393 91 A HA 0.757 5.077 4.320 0.000 0.000 0.306 91 A C -2.163 175.400 177.584 -0.035 0.000 1.050 91 A CA -0.548 51.492 52.037 0.005 0.000 0.724 91 A CB 1.559 20.570 19.000 0.019 0.000 1.248 91 A HN 0.639 nan 8.150 nan 0.000 0.424 92 L N 1.787 122.966 121.223 -0.073 0.000 2.313 92 L HA 0.687 5.027 4.340 0.000 0.000 0.283 92 L C -0.184 176.637 176.870 -0.082 0.000 1.013 92 L CA -0.168 54.603 54.840 -0.114 0.000 0.816 92 L CB 1.287 43.245 42.059 -0.169 0.000 1.236 92 L HN 0.701 nan 8.230 nan 0.000 0.419 93 K N 5.746 126.104 120.400 -0.070 0.000 2.270 93 K HA 0.682 5.002 4.320 0.000 0.000 0.255 93 K C -1.361 175.208 176.600 -0.052 0.000 0.936 93 K CA -0.592 55.671 56.287 -0.040 0.000 0.809 93 K CB 1.338 33.835 32.500 -0.005 0.000 1.131 93 K HN 0.722 nan 8.250 nan 0.000 0.427 94 M N 4.963 124.537 119.600 -0.043 0.000 2.436 94 M HA 0.455 4.935 4.480 0.000 0.000 0.331 94 M C -0.915 175.382 176.300 -0.005 0.000 1.135 94 M CA -0.900 54.378 55.300 -0.038 0.000 0.987 94 M CB 1.539 34.107 32.600 -0.053 0.000 1.687 94 M HN 0.428 nan 8.290 nan 0.000 0.445 95 L N 1.518 122.741 121.223 -0.000 0.000 2.333 95 L HA 0.481 4.821 4.340 0.000 0.000 0.263 95 L C -0.213 176.665 176.870 0.015 0.000 1.014 95 L CA -1.052 53.792 54.840 0.008 0.000 0.820 95 L CB 2.024 44.084 42.059 0.002 0.000 1.352 95 L HN 0.640 nan 8.230 nan 0.000 0.421 96 Q N 1.331 121.141 119.800 0.016 0.000 2.314 96 Q HA 0.066 4.406 4.340 0.000 0.000 0.258 96 Q C -1.041 174.965 176.000 0.009 0.000 0.954 96 Q CA -0.321 55.494 55.803 0.019 0.000 0.890 96 Q CB 1.669 30.417 28.738 0.017 0.000 1.210 96 Q HN 0.540 nan 8.270 nan 0.000 0.410 97 D N 4.116 124.522 120.400 0.010 0.000 2.435 97 D HA 0.227 4.867 4.640 0.000 0.000 0.230 97 D C -0.616 175.684 176.300 -0.000 0.000 1.215 97 D CA -0.271 53.731 54.000 0.002 0.000 0.947 97 D CB -0.557 40.245 40.800 0.004 0.000 1.048 97 D HN 0.626 nan 8.370 nan 0.000 0.512 98 C N 2.043 121.341 119.300 -0.003 0.000 3.161 98 C HA 0.676 5.136 4.460 0.000 0.000 0.330 98 C C -1.616 173.371 174.990 -0.006 0.000 1.396 98 C CA -1.627 57.388 59.018 -0.004 0.000 1.536 98 C CB 1.224 28.962 27.740 -0.004 0.000 1.978 98 C HN 0.257 nan 8.230 nan 0.000 0.454 99 P HA -0.022 nan 4.420 nan 0.000 0.218 99 P C 1.406 178.704 177.300 -0.003 0.000 1.149 99 P CA 1.644 64.742 63.100 -0.004 0.000 0.817 99 P CB 0.025 31.724 31.700 -0.002 0.000 0.785 100 K N -0.127 120.270 120.400 -0.005 0.000 2.020 100 K HA -0.148 4.172 4.320 0.000 0.000 0.212 100 K C 2.153 178.749 176.600 -0.008 0.000 1.050 100 K CA 1.812 58.094 56.287 -0.009 0.000 0.929 100 K CB -0.821 31.668 32.500 -0.019 0.000 0.714 100 K HN 0.011 nan 8.250 nan 0.000 0.443 101 A N 1.154 123.968 122.820 -0.009 0.000 2.019 101 A HA -0.158 4.162 4.320 0.000 0.000 0.219 101 A C 1.917 179.501 177.584 0.000 0.000 1.164 101 A CA 1.299 53.333 52.037 -0.005 0.000 0.644 101 A CB -0.322 18.674 19.000 -0.007 0.000 0.805 101 A HN 0.222 nan 8.150 nan 0.000 0.449 102 R N -1.620 118.878 120.500 -0.003 0.000 2.240 102 R HA 0.058 4.398 4.340 0.000 0.000 0.203 102 R C 2.260 178.565 176.300 0.009 0.000 1.011 102 R CA 0.881 56.977 56.100 -0.007 0.000 1.007 102 R CB -0.073 30.219 30.300 -0.014 0.000 0.911 102 R HN 0.415 nan 8.270 nan 0.000 0.468 103 R N 0.930 121.442 120.500 0.020 0.000 2.057 103 R HA -0.071 4.269 4.340 0.000 0.000 0.224 103 R C 2.061 178.403 176.300 0.071 0.000 1.136 103 R CA 1.285 57.409 56.100 0.039 0.000 0.968 103 R CB -0.064 30.253 30.300 0.029 0.000 0.863 103 R HN 0.158 nan 8.270 nan 0.000 0.433 104 E N -0.102 120.143 120.200 0.074 0.000 2.086 104 E HA -0.246 4.104 4.350 0.000 0.000 0.200 104 E C 1.641 178.310 176.600 0.116 0.000 1.012 104 E CA 1.988 58.465 56.400 0.128 0.000 0.812 104 E CB -0.027 29.734 29.700 0.102 0.000 0.743 104 E HN 0.159 nan 8.360 nan 0.000 0.453 105 V N 1.053 121.003 119.914 0.060 0.000 2.295 105 V HA -0.228 3.892 4.120 0.000 0.000 0.246 105 V C 2.495 178.624 176.094 0.059 0.000 1.049 105 V CA 2.138 64.452 62.300 0.024 0.000 1.024 105 V CB -0.605 31.204 31.823 -0.023 0.000 0.648 105 V HN 0.284 nan 8.190 nan 0.000 0.447 106 E N 0.325 120.567 120.200 0.070 0.000 2.031 106 E HA -0.150 4.200 4.350 0.000 0.000 0.193 106 E C 2.114 178.816 176.600 0.170 0.000 0.994 106 E CA 1.508 57.977 56.400 0.114 0.000 0.800 106 E CB -0.512 29.237 29.700 0.080 0.000 0.752 106 E HN 0.543 nan 8.360 nan 0.000 0.447 107 L N -0.552 120.752 121.223 0.136 0.000 2.046 107 L HA -0.170 4.170 4.340 0.000 0.000 0.208 107 L C 2.637 179.534 176.870 0.044 0.000 1.077 107 L CA 1.620 56.548 54.840 0.147 0.000 0.747 107 L CB -0.535 41.657 42.059 0.221 0.000 0.896 107 L HN 0.310 nan 8.230 nan 0.000 0.432 108 H N -1.097 117.812 119.070 -0.268 0.000 2.495 108 H HA -0.209 4.347 4.556 0.000 0.000 0.287 108 H C 2.131 177.282 175.328 -0.295 0.000 1.033 108 H CA 0.780 56.375 56.048 -0.756 0.000 1.307 108 H CB 0.080 29.334 29.762 -0.847 0.000 1.401 108 H HN 0.443 nan 8.280 nan 0.000 0.555 109 W N 2.291 123.513 121.300 -0.131 0.000 2.329 109 W HA -0.245 4.415 4.660 0.000 0.000 0.324 109 W C 1.881 178.369 176.519 -0.052 0.000 1.222 109 W CA 1.335 58.612 57.345 -0.114 0.000 1.270 109 W CB -0.123 29.285 29.460 -0.086 0.000 1.167 109 W HN 0.223 nan 8.180 nan 0.000 0.467 110 R N 0.378 120.823 120.500 -0.092 0.000 2.154 110 R HA -0.184 4.156 4.340 0.000 0.000 0.248 110 R C 2.173 178.399 176.300 -0.122 0.000 1.155 110 R CA 1.655 57.671 56.100 -0.140 0.000 0.979 110 R CB -1.306 29.029 30.300 0.059 0.000 0.869 110 R HN 0.240 nan 8.270 nan 0.000 0.452 111 A N 0.773 123.531 122.820 -0.103 0.000 2.119 111 A HA -0.008 4.312 4.320 0.000 0.000 0.217 111 A C 2.069 179.482 177.584 -0.285 0.000 1.153 111 A CA 0.846 52.799 52.037 -0.140 0.000 0.692 111 A CB -0.104 18.861 19.000 -0.058 0.000 0.799 111 A HN 0.187 nan 8.150 nan 0.000 0.458 112 S N -0.285 115.240 115.700 -0.291 0.000 2.481 112 S HA -0.125 4.346 4.470 0.000 0.000 0.231 112 S C 1.766 176.180 174.600 -0.310 0.000 0.996 112 S CA 0.989 59.026 58.200 -0.272 0.000 0.942 112 S CB -0.166 62.825 63.200 -0.349 0.000 0.768 112 S HN 0.729 nan 8.310 nan 0.000 0.520 113 Q N -0.161 119.425 119.800 -0.357 0.000 2.436 113 Q HA 0.047 4.388 4.340 0.000 0.000 0.209 113 Q C 0.788 176.633 176.000 -0.258 0.000 0.965 113 Q CA 0.202 55.860 55.803 -0.242 0.000 0.910 113 Q CB -0.003 28.667 28.738 -0.114 0.000 0.980 113 Q HN 0.475 nan 8.270 nan 0.000 0.491 114 C N 0.970 119.937 119.300 -0.555 0.000 2.514 114 C HA 0.200 4.660 4.460 0.000 0.000 0.392 114 C C -1.266 173.594 174.990 -0.217 0.000 1.294 114 C CA -1.942 56.763 59.018 -0.522 0.000 1.957 114 C CB 0.579 27.742 27.740 -0.962 0.000 2.541 114 C HN 0.298 nan 8.230 nan 0.000 0.569 115 P HA -0.098 nan 4.420 nan 0.000 0.219 115 P C 0.684 177.790 177.300 -0.324 0.000 1.146 115 P CA 1.610 64.589 63.100 -0.201 0.000 0.808 115 P CB -0.086 31.493 31.700 -0.201 0.000 0.779 116 H N -2.026 117.030 119.070 -0.025 0.000 2.528 116 H HA 0.329 4.885 4.556 0.000 0.000 0.282 116 H C 0.532 175.856 175.328 -0.006 0.000 1.097 116 H CA -0.181 55.863 56.048 -0.008 0.000 1.121 116 H CB 0.485 30.247 29.762 0.001 0.000 1.590 116 H HN 0.196 nan 8.280 nan 0.000 0.553 117 I N 0.989 121.586 120.570 0.045 0.000 2.530 117 I HA 0.103 4.273 4.170 0.000 0.000 0.297 117 I C 0.187 176.360 176.117 0.093 0.000 1.011 117 I CA -0.918 60.431 61.300 0.082 0.000 1.107 117 I CB 3.183 41.212 38.000 0.048 0.000 1.285 117 I HN -0.195 nan 8.210 nan 0.000 0.436 118 V N 6.857 126.880 119.914 0.182 0.000 2.585 118 V HA 0.116 4.237 4.120 0.000 0.000 0.296 118 V C 0.453 176.669 176.094 0.204 0.000 1.035 118 V CA 0.087 62.501 62.300 0.190 0.000 1.084 118 V CB 0.855 32.819 31.823 0.235 0.000 0.953 118 V HN 0.682 nan 8.190 nan 0.000 0.483 119 R N 5.813 126.365 120.500 0.088 0.000 2.265 119 R HA 0.417 4.757 4.340 0.000 0.000 0.314 119 R C -0.393 175.895 176.300 -0.020 0.000 1.053 119 R CA -0.520 55.591 56.100 0.019 0.000 0.931 119 R CB 0.600 30.906 30.300 0.010 0.000 1.024 119 R HN 0.745 nan 8.270 nan 0.000 0.457 120 I N 5.081 125.592 120.570 -0.099 0.000 2.416 120 I HA -0.034 4.137 4.170 0.000 0.000 0.288 120 I C 1.051 177.210 176.117 0.070 0.000 1.051 120 I CA -0.178 61.073 61.300 -0.082 0.000 1.375 120 I CB 1.610 39.542 38.000 -0.112 0.000 1.407 120 I HN 0.555 nan 8.210 nan 0.000 0.516 121 V N 4.648 124.542 119.914 -0.034 0.000 2.672 121 V HA 0.114 4.235 4.120 0.000 0.000 0.242 121 V C 0.281 176.330 176.094 -0.076 0.000 1.059 121 V CA 1.222 63.484 62.300 -0.064 0.000 1.081 121 V CB -0.189 31.446 31.823 -0.314 0.000 0.752 121 V HN 0.726 nan 8.190 nan 0.000 0.472 122 D N -1.686 118.621 120.400 -0.155 0.000 2.609 122 D HA 0.525 5.165 4.640 0.000 0.000 0.239 122 D C -1.501 174.641 176.300 -0.264 0.000 1.229 122 D CA -0.088 53.768 54.000 -0.239 0.000 0.808 122 D CB 3.278 43.973 40.800 -0.176 0.000 1.448 122 D HN -0.125 nan 8.370 nan 0.000 0.433 123 V N 2.183 121.862 119.914 -0.391 0.000 2.488 123 V HA 0.343 4.464 4.120 0.000 0.000 0.293 123 V C -1.183 174.714 176.094 -0.328 0.000 1.027 123 V CA -0.668 61.463 62.300 -0.282 0.000 0.862 123 V CB 1.008 32.661 31.823 -0.284 0.000 1.008 123 V HN 0.410 nan 8.190 nan 0.000 0.428 124 Y N 2.430 122.647 120.300 -0.138 0.000 2.420 124 Y HA 0.557 5.107 4.550 0.000 0.000 0.334 124 Y C 0.746 176.596 175.900 -0.084 0.000 1.094 124 Y CA -0.948 57.093 58.100 -0.099 0.000 1.126 124 Y CB 1.641 40.051 38.460 -0.084 0.000 1.217 124 Y HN 0.704 nan 8.280 nan 0.000 0.462 125 E N 1.726 121.979 120.200 0.088 0.000 2.102 125 E HA 0.433 4.783 4.350 0.000 0.000 0.263 125 E C -1.507 175.134 176.600 0.069 0.000 0.894 125 E CA -0.654 55.778 56.400 0.052 0.000 0.746 125 E CB 0.585 30.291 29.700 0.010 0.000 1.129 125 E HN 0.693 nan 8.360 nan 0.000 0.416 126 N N 2.681 121.418 118.700 0.062 0.000 2.453 126 N HA 0.442 5.183 4.740 0.000 0.000 0.290 126 N C -0.853 174.693 175.510 0.061 0.000 1.250 126 N CA -0.952 52.130 53.050 0.054 0.000 0.815 126 N CB 1.720 40.225 38.487 0.031 0.000 1.381 126 N HN 0.291 nan 8.380 nan 0.000 0.510 127 L N 1.593 122.854 121.223 0.065 0.000 2.292 127 L HA 0.312 4.652 4.340 0.000 0.000 0.284 127 L C -0.990 175.966 176.870 0.143 0.000 1.065 127 L CA -0.452 54.434 54.840 0.077 0.000 0.806 127 L CB 0.400 42.486 42.059 0.045 0.000 1.175 127 L HN 0.543 nan 8.230 nan 0.000 0.431 128 Y N 3.461 123.756 120.300 -0.008 0.000 2.376 128 Y HA 0.487 5.038 4.550 0.000 0.000 0.326 128 Y C 0.559 176.455 175.900 -0.006 0.000 0.970 128 Y CA -0.842 57.252 58.100 -0.010 0.000 1.248 128 Y CB 1.252 39.704 38.460 -0.013 0.000 1.117 128 Y HN 0.786 nan 8.280 nan 0.000 0.476 129 A N 4.183 126.826 122.820 -0.295 0.000 2.667 129 A HA -0.101 4.219 4.320 0.000 0.000 0.298 129 A C 1.459 178.941 177.584 -0.169 0.000 1.483 129 A CA 1.381 53.220 52.037 -0.330 0.000 0.738 129 A CB -2.183 16.455 19.000 -0.604 0.000 1.067 129 A HN 2.320 nan 8.150 nan 0.000 0.451 130 G N -1.555 107.200 108.800 -0.076 0.000 2.186 130 G HA2 -0.318 3.643 3.960 0.000 0.000 0.266 130 G HA3 -0.318 3.643 3.960 0.000 0.000 0.266 130 G C 0.206 175.090 174.900 -0.026 0.000 0.982 130 G CA 1.255 46.331 45.100 -0.041 0.000 0.670 130 G HN 1.308 nan 8.290 nan 0.000 0.533 131 R N 0.262 120.751 120.500 -0.018 0.000 2.445 131 R HA 0.390 4.730 4.340 0.000 0.000 0.308 131 R C 0.239 176.562 176.300 0.039 0.000 0.961 131 R CA -1.021 55.084 56.100 0.007 0.000 0.862 131 R CB 1.027 31.330 30.300 0.006 0.000 1.144 131 R HN 0.024 nan 8.270 nan 0.000 0.447 132 K N 2.051 122.468 120.400 0.028 0.000 2.550 132 K HA -0.002 4.319 4.320 0.000 0.000 0.280 132 K C -0.355 176.271 176.600 0.044 0.000 0.987 132 K CA 0.417 56.723 56.287 0.032 0.000 1.048 132 K CB 0.232 32.743 32.500 0.018 0.000 0.879 132 K HN 0.587 nan 8.250 nan 0.000 0.491 133 C N 2.533 121.861 119.300 0.047 0.000 3.082 133 C HA 0.360 4.821 4.460 0.000 0.000 0.324 133 C C -0.353 174.652 174.990 0.024 0.000 1.210 133 C CA -0.976 58.068 59.018 0.044 0.000 1.366 133 C CB 1.281 29.066 27.740 0.075 0.000 1.756 133 C HN 0.700 nan 8.230 nan 0.000 0.485 134 L N 3.317 124.545 121.223 0.008 0.000 2.261 134 L HA 0.459 4.799 4.340 0.000 0.000 0.289 134 L C -0.369 176.493 176.870 -0.014 0.000 1.059 134 L CA -0.129 54.708 54.840 -0.005 0.000 0.816 134 L CB 0.290 42.336 42.059 -0.021 0.000 1.191 134 L HN 0.479 nan 8.230 nan 0.000 0.431 135 L N 5.216 126.436 121.223 -0.005 0.000 2.305 135 L HA 0.472 4.812 4.340 0.000 0.000 0.281 135 L C -0.190 176.664 176.870 -0.027 0.000 1.085 135 L CA -0.268 54.548 54.840 -0.040 0.000 0.813 135 L CB 1.047 43.062 42.059 -0.073 0.000 1.157 135 L HN 0.519 nan 8.230 nan 0.000 0.436 136 I N 3.538 124.069 120.570 -0.065 0.000 2.389 136 I HA 0.331 4.501 4.170 0.000 0.000 0.288 136 I C -0.305 175.743 176.117 -0.115 0.000 0.999 136 I CA -0.701 60.547 61.300 -0.086 0.000 1.129 136 I CB 2.190 40.140 38.000 -0.083 0.000 1.288 136 I HN 0.243 nan 8.210 nan 0.000 0.444 137 V N 7.290 127.115 119.914 -0.149 0.000 2.439 137 V HA 0.497 4.617 4.120 0.000 0.000 0.282 137 V C 0.165 176.167 176.094 -0.153 0.000 1.039 137 V CA -0.308 61.868 62.300 -0.208 0.000 0.913 137 V CB 1.411 33.011 31.823 -0.371 0.000 0.983 137 V HN 0.649 nan 8.190 nan 0.000 0.460 138 M N 2.713 122.276 119.600 -0.060 0.000 2.457 138 M HA 0.428 4.908 4.480 0.000 0.000 0.300 138 M C -0.150 176.255 176.300 0.176 0.000 1.141 138 M CA -0.590 54.722 55.300 0.021 0.000 0.901 138 M CB 2.424 35.038 32.600 0.023 0.000 1.687 138 M HN 0.745 nan 8.290 nan 0.000 0.449 139 E N 1.228 121.548 120.200 0.199 0.000 2.900 139 E HA -0.092 4.258 4.350 0.000 0.000 0.259 139 E C -0.917 175.769 176.600 0.143 0.000 0.918 139 E CA 0.191 56.727 56.400 0.227 0.000 0.960 139 E CB 0.588 30.373 29.700 0.143 0.000 0.908 139 E HN 0.635 nan 8.360 nan 0.000 0.511 140 C N 5.508 124.862 119.300 0.090 0.000 2.653 140 C HA 0.173 4.633 4.460 0.000 0.000 0.421 140 C C 0.275 175.289 174.990 0.041 0.000 1.334 140 C CA -0.245 58.790 59.018 0.028 0.000 1.885 140 C CB -0.724 26.983 27.740 -0.054 0.000 2.645 140 C HN 0.604 nan 8.230 nan 0.000 0.601 141 L N 6.038 127.291 121.223 0.050 0.000 2.356 141 L HA 0.275 4.616 4.340 0.000 0.000 0.264 141 L C 0.325 177.233 176.870 0.063 0.000 1.029 141 L CA -0.303 54.576 54.840 0.065 0.000 0.897 141 L CB 0.944 43.050 42.059 0.079 0.000 1.256 141 L HN 0.678 nan 8.230 nan 0.000 0.444 142 D N 2.180 122.615 120.400 0.058 0.000 2.085 142 D HA -0.087 4.553 4.640 0.000 0.000 0.199 142 D C 2.056 178.398 176.300 0.071 0.000 0.981 142 D CA 1.554 55.584 54.000 0.049 0.000 0.834 142 D CB 0.179 40.998 40.800 0.032 0.000 0.992 142 D HN 0.619 nan 8.370 nan 0.000 0.457 143 G N -0.156 108.706 108.800 0.104 0.000 2.503 143 G HA2 0.050 4.010 3.960 0.000 0.000 0.221 143 G HA3 0.050 4.010 3.960 0.000 0.000 0.221 143 G C 0.912 175.892 174.900 0.133 0.000 1.131 143 G CA 1.426 46.603 45.100 0.128 0.000 0.756 143 G HN 0.708 nan 8.290 nan 0.000 0.572 144 G N -1.092 107.789 108.800 0.135 0.000 2.655 144 G HA2 -0.092 3.868 3.960 0.000 0.000 0.680 144 G HA3 -0.092 3.868 3.960 0.000 0.000 0.680 144 G C -0.344 174.639 174.900 0.137 0.000 1.302 144 G CA -0.173 45.000 45.100 0.121 0.000 0.872 144 G HN 0.526 nan 8.290 nan 0.000 0.540 145 E N -0.779 119.498 120.200 0.128 0.000 2.442 145 E HA 0.209 4.559 4.350 0.000 0.000 0.260 145 E C 1.729 178.387 176.600 0.096 0.000 1.148 145 E CA 0.170 56.648 56.400 0.129 0.000 0.976 145 E CB 0.633 30.461 29.700 0.213 0.000 0.967 145 E HN 0.756 nan 8.360 nan 0.000 0.454 146 L N 1.341 122.559 121.223 -0.008 0.000 2.056 146 L HA -0.136 4.205 4.340 0.000 0.000 0.207 146 L C 1.625 178.386 176.870 -0.181 0.000 1.078 146 L CA 1.771 56.513 54.840 -0.164 0.000 0.749 146 L CB -0.242 41.579 42.059 -0.396 0.000 0.901 146 L HN 0.574 nan 8.230 nan 0.000 0.433 147 F N 0.009 119.957 119.950 -0.003 0.000 2.367 147 F HA -0.077 4.450 4.527 0.000 0.000 0.298 147 F C 2.712 178.351 175.800 -0.267 0.000 1.094 147 F CA 1.013 58.906 58.000 -0.180 0.000 1.409 147 F CB -0.523 38.317 39.000 -0.266 0.000 1.064 147 F HN 0.300 nan 8.300 nan 0.000 0.528 148 S N -0.014 115.695 115.700 0.014 0.000 2.399 148 S HA -0.159 4.311 4.470 0.000 0.000 0.231 148 S C 2.211 176.779 174.600 -0.053 0.000 1.022 148 S CA 0.564 58.743 58.200 -0.035 0.000 0.983 148 S CB -0.270 62.954 63.200 0.040 0.000 0.803 148 S HN 0.204 nan 8.310 nan 0.000 0.480 149 R N 1.414 121.896 120.500 -0.030 0.000 2.064 149 R HA 0.208 4.548 4.340 0.000 0.000 0.228 149 R C 2.417 178.623 176.300 -0.157 0.000 1.144 149 R CA 1.538 57.597 56.100 -0.068 0.000 0.932 149 R CB -1.223 29.069 30.300 -0.013 0.000 0.833 149 R HN 0.507 nan 8.270 nan 0.000 0.429 150 I N 1.300 121.724 120.570 -0.244 0.000 2.185 150 I HA -0.375 3.795 4.170 0.000 0.000 0.246 150 I C 2.744 178.696 176.117 -0.275 0.000 1.088 150 I CA 1.456 62.515 61.300 -0.402 0.000 1.347 150 I CB -0.445 37.163 38.000 -0.653 0.000 1.041 150 I HN 0.292 nan 8.210 nan 0.000 0.415 151 Q N 1.309 120.982 119.800 -0.212 0.000 1.943 151 Q HA -0.225 4.116 4.340 0.000 0.000 0.213 151 Q C 0.228 176.153 176.000 -0.126 0.000 1.017 151 Q CA 1.853 57.554 55.803 -0.169 0.000 0.874 151 Q CB -0.065 28.568 28.738 -0.174 0.000 0.960 151 Q HN 0.391 nan 8.270 nan 0.000 0.417 152 D N 1.176 121.512 120.400 -0.108 0.000 2.382 152 D HA 0.103 4.743 4.640 0.000 0.000 0.259 152 D C -0.106 176.142 176.300 -0.087 0.000 1.224 152 D CA 0.487 54.438 54.000 -0.081 0.000 0.894 152 D CB 0.574 41.334 40.800 -0.065 0.000 1.127 152 D HN 0.134 nan 8.370 nan 0.000 0.487 153 R N 0.464 120.923 120.500 -0.068 0.000 2.781 153 R HA 0.396 4.736 4.340 0.000 0.000 0.269 153 R C 1.189 177.464 176.300 -0.041 0.000 1.025 153 R CA -0.838 55.227 56.100 -0.059 0.000 0.914 153 R CB 0.692 30.957 30.300 -0.058 0.000 1.236 153 R HN 0.412 nan 8.270 nan 0.000 0.465 154 G N 0.214 108.994 108.800 -0.033 0.000 2.422 154 G HA2 -0.147 3.813 3.960 0.000 0.000 0.218 154 G HA3 -0.147 3.813 3.960 0.000 0.000 0.218 154 G C -0.160 174.726 174.900 -0.023 0.000 1.146 154 G CA 0.640 45.724 45.100 -0.026 0.000 0.769 154 G HN 0.425 nan 8.290 nan 0.000 0.547 155 D N 0.356 120.743 120.400 -0.021 0.000 2.317 155 D HA 0.355 4.996 4.640 0.000 0.000 0.252 155 D C 0.844 177.137 176.300 -0.012 0.000 1.174 155 D CA -0.091 53.898 54.000 -0.019 0.000 0.866 155 D CB 1.349 42.140 40.800 -0.014 0.000 1.127 155 D HN 0.147 nan 8.370 nan 0.000 0.467 156 Q N 1.631 121.425 119.800 -0.009 0.000 2.518 156 Q HA 0.280 4.620 4.340 0.000 0.000 0.217 156 Q C 0.181 176.187 176.000 0.011 0.000 0.974 156 Q CA 0.238 56.039 55.803 -0.004 0.000 0.971 156 Q CB -0.207 28.527 28.738 -0.006 0.000 0.988 156 Q HN 0.617 nan 8.270 nan 0.000 0.536 157 A N 0.441 123.273 122.820 0.020 0.000 2.435 157 A HA -0.226 4.094 4.320 0.000 0.000 0.686 157 A C -0.732 176.927 177.584 0.125 0.000 0.138 157 A CA -0.145 51.916 52.037 0.040 0.000 0.025 157 A CB -1.227 17.772 19.000 -0.001 0.000 3.974 157 A HN 0.527 nan 8.150 nan 0.000 0.548 158 F N 3.320 123.238 119.950 -0.054 0.000 2.361 158 F HA 0.581 5.108 4.527 0.000 0.000 0.364 158 F C 1.026 176.802 175.800 -0.041 0.000 1.117 158 F CA 0.237 58.210 58.000 -0.045 0.000 1.071 158 F CB 1.181 40.157 39.000 -0.040 0.000 1.188 158 F HN 1.039 nan 8.300 nan 0.000 0.464 159 T N 0.853 115.222 114.554 -0.309 0.000 2.934 159 T HA 0.191 4.541 4.350 0.000 0.000 0.283 159 T C 0.866 175.281 174.700 -0.475 0.000 1.005 159 T CA -0.690 61.214 62.100 -0.327 0.000 1.041 159 T CB 1.790 70.562 68.868 -0.160 0.000 1.042 159 T HN 0.816 nan 8.240 nan 0.000 0.505 160 E N 0.843 120.874 120.200 -0.281 0.000 2.204 160 E HA -0.210 4.140 4.350 0.000 0.000 0.194 160 E C 2.072 178.595 176.600 -0.130 0.000 0.989 160 E CA 0.935 57.248 56.400 -0.145 0.000 0.824 160 E CB -0.010 29.713 29.700 0.038 0.000 0.756 160 E HN 0.765 nan 8.360 nan 0.000 0.477 161 R N 0.279 120.659 120.500 -0.200 0.000 2.119 161 R HA -0.044 4.297 4.340 0.000 0.000 0.222 161 R C 1.850 178.009 176.300 -0.235 0.000 1.088 161 R CA 1.257 57.194 56.100 -0.271 0.000 0.984 161 R CB -0.254 29.924 30.300 -0.203 0.000 0.884 161 R HN 0.146 nan 8.270 nan 0.000 0.447 162 E N 1.354 121.445 120.200 -0.183 0.000 2.058 162 E HA -0.190 4.160 4.350 0.000 0.000 0.194 162 E C 2.214 178.802 176.600 -0.020 0.000 0.997 162 E CA 1.426 57.791 56.400 -0.058 0.000 0.801 162 E CB -0.192 29.543 29.700 0.058 0.000 0.746 162 E HN 0.534 nan 8.360 nan 0.000 0.450 163 A N 0.962 123.705 122.820 -0.128 0.000 1.940 163 A HA -0.245 4.076 4.320 0.000 0.000 0.219 163 A C 2.269 179.888 177.584 0.059 0.000 1.176 163 A CA 1.938 54.028 52.037 0.088 0.000 0.631 163 A CB -0.660 18.411 19.000 0.119 0.000 0.814 163 A HN 0.235 nan 8.150 nan 0.000 0.446 164 S N -0.989 114.516 115.700 -0.324 0.000 2.368 164 S HA -0.159 4.311 4.470 0.000 0.000 0.224 164 S C 2.005 176.423 174.600 -0.304 0.000 1.029 164 S CA 1.466 59.216 58.200 -0.750 0.000 0.988 164 S CB -0.353 62.071 63.200 -1.293 0.000 0.838 164 S HN 0.558 nan 8.310 nan 0.000 0.462 165 E N 1.099 121.180 120.200 -0.198 0.000 2.051 165 E HA -0.075 4.275 4.350 0.000 0.000 0.192 165 E C 2.114 178.697 176.600 -0.029 0.000 0.991 165 E CA 1.179 57.522 56.400 -0.094 0.000 0.799 165 E CB -0.481 29.188 29.700 -0.053 0.000 0.748 165 E HN 0.594 nan 8.360 nan 0.000 0.449 166 I N 0.652 121.237 120.570 0.025 0.000 2.335 166 I HA -0.270 3.900 4.170 0.000 0.000 0.251 166 I C 2.296 178.434 176.117 0.036 0.000 1.129 166 I CA 0.884 62.213 61.300 0.049 0.000 1.402 166 I CB -0.230 37.831 38.000 0.102 0.000 1.069 166 I HN 0.125 nan 8.210 nan 0.000 0.424 167 M N -0.072 119.586 119.600 0.096 0.000 2.388 167 M HA -0.092 4.389 4.480 0.000 0.000 0.265 167 M C 2.191 178.595 176.300 0.174 0.000 1.088 167 M CA 1.199 56.611 55.300 0.187 0.000 1.134 167 M CB -0.899 31.937 32.600 0.392 0.000 1.384 167 M HN 0.161 nan 8.290 nan 0.000 0.447 168 K N 0.106 120.549 120.400 0.071 0.000 2.097 168 K HA -0.087 4.233 4.320 0.000 0.000 0.205 168 K C 1.998 178.563 176.600 -0.058 0.000 1.050 168 K CA 1.274 57.587 56.287 0.044 0.000 0.938 168 K CB 0.247 32.728 32.500 -0.032 0.000 0.718 168 K HN 0.137 nan 8.250 nan 0.000 0.442 169 S N 1.346 116.948 115.700 -0.164 0.000 2.351 169 S HA -0.152 4.318 4.470 0.000 0.000 0.220 169 S C 1.899 176.284 174.600 -0.358 0.000 1.035 169 S CA 1.657 59.574 58.200 -0.472 0.000 1.031 169 S CB -0.259 62.728 63.200 -0.355 0.000 0.928 169 S HN 0.301 nan 8.310 nan 0.000 0.433 170 I N 1.159 121.633 120.570 -0.159 0.000 2.394 170 I HA -0.096 4.074 4.170 0.000 0.000 0.251 170 I C 2.575 178.632 176.117 -0.100 0.000 1.136 170 I CA 1.100 62.332 61.300 -0.113 0.000 1.425 170 I CB -0.767 37.185 38.000 -0.079 0.000 1.079 170 I HN 0.358 nan 8.210 nan 0.000 0.425 171 G N 0.372 109.143 108.800 -0.048 0.000 2.448 171 G HA2 -0.139 3.821 3.960 0.000 0.000 0.218 171 G HA3 -0.139 3.821 3.960 0.000 0.000 0.218 171 G C 1.498 176.400 174.900 0.002 0.000 1.135 171 G CA 0.214 45.291 45.100 -0.038 0.000 0.784 171 G HN 0.398 nan 8.290 nan 0.000 0.543 172 E N 0.679 120.881 120.200 0.002 0.000 2.047 172 E HA -0.048 4.302 4.350 0.000 0.000 0.191 172 E C 2.964 179.625 176.600 0.101 0.000 0.987 172 E CA 0.788 57.221 56.400 0.055 0.000 0.799 172 E CB -0.199 29.522 29.700 0.034 0.000 0.752 172 E HN 0.368 nan 8.360 nan 0.000 0.449 173 A N 1.567 124.419 122.820 0.053 0.000 1.892 173 A HA -0.204 4.116 4.320 0.000 0.000 0.218 173 A C 2.150 179.790 177.584 0.093 0.000 1.188 173 A CA 1.331 53.424 52.037 0.093 0.000 0.631 173 A CB -0.477 18.551 19.000 0.047 0.000 0.822 173 A HN 0.140 nan 8.150 nan 0.000 0.447 174 I N -0.408 120.154 120.570 -0.013 0.000 2.500 174 I HA -0.173 3.998 4.170 0.000 0.000 0.252 174 I C 2.570 178.605 176.117 -0.136 0.000 1.142 174 I CA 1.588 62.827 61.300 -0.102 0.000 1.451 174 I CB -1.347 36.491 38.000 -0.270 0.000 1.093 174 I HN 0.593 nan 8.210 nan 0.000 0.430 175 Q N 0.310 120.078 119.800 -0.053 0.000 2.119 175 Q HA -0.258 4.082 4.340 0.000 0.000 0.201 175 Q C 2.409 178.472 176.000 0.106 0.000 0.972 175 Q CA 1.594 57.397 55.803 -0.001 0.000 0.847 175 Q CB -0.247 28.519 28.738 0.047 0.000 0.903 175 Q HN 0.515 nan 8.270 nan 0.000 0.433 176 Y N 0.647 120.978 120.300 0.051 0.000 2.145 176 Y HA -0.256 4.294 4.550 0.000 0.000 0.286 176 Y C 1.875 177.847 175.900 0.119 0.000 1.145 176 Y CA 1.697 59.847 58.100 0.082 0.000 1.148 176 Y CB -0.038 38.475 38.460 0.088 0.000 0.981 176 Y HN 0.102 nan 8.280 nan 0.000 0.507 177 L N -0.885 120.605 121.223 0.444 0.000 2.017 177 L HA -0.292 4.048 4.340 0.000 0.000 0.208 177 L C 2.453 179.532 176.870 0.348 0.000 1.073 177 L CA 1.760 56.851 54.840 0.420 0.000 0.745 177 L CB -0.905 41.393 42.059 0.398 0.000 0.894 177 L HN 0.409 nan 8.230 nan 0.000 0.432 178 H N -0.648 118.495 119.070 0.122 0.000 2.387 178 H HA -0.125 4.431 4.556 0.000 0.000 0.299 178 H C 2.560 177.921 175.328 0.055 0.000 1.090 178 H CA 1.349 57.447 56.048 0.083 0.000 1.332 178 H CB 0.174 29.977 29.762 0.068 0.000 1.386 178 H HN 0.442 nan 8.280 nan 0.000 0.516 179 S N 1.475 117.272 115.700 0.161 0.000 2.382 179 S HA -0.121 4.349 4.470 0.000 0.000 0.228 179 S C 1.942 176.551 174.600 0.015 0.000 1.027 179 S CA 1.184 59.414 58.200 0.050 0.000 0.991 179 S CB -0.659 62.522 63.200 -0.032 0.000 0.823 179 S HN 0.582 nan 8.310 nan 0.000 0.469 180 I N -1.837 118.747 120.570 0.023 0.000 3.806 180 I HA 0.395 4.565 4.170 0.000 0.000 0.321 180 I C -0.233 175.927 176.117 0.072 0.000 1.315 180 I CA -0.210 61.109 61.300 0.033 0.000 1.148 180 I CB -0.708 37.319 38.000 0.046 0.000 1.028 180 I HN 0.023 nan 8.210 nan 0.000 0.415 181 N N 1.485 120.231 118.700 0.077 0.000 2.862 181 N HA -0.105 4.636 4.740 0.000 0.000 0.248 181 N C -0.726 174.815 175.510 0.052 0.000 1.116 181 N CA 0.844 53.925 53.050 0.052 0.000 0.727 181 N CB -1.622 36.889 38.487 0.039 0.000 1.083 181 N HN 0.579 nan 8.380 nan 0.000 0.555 182 I N -0.144 120.484 120.570 0.097 0.000 2.404 182 I HA 0.647 4.817 4.170 0.000 0.000 0.293 182 I C 0.500 176.662 176.117 0.075 0.000 0.992 182 I CA -1.035 60.333 61.300 0.113 0.000 1.149 182 I CB 1.872 40.000 38.000 0.213 0.000 1.315 182 I HN 0.118 nan 8.210 nan 0.000 0.446 183 A N 4.468 127.301 122.820 0.022 0.000 2.292 183 A HA 0.314 4.634 4.320 0.000 0.000 0.319 183 A C 0.624 178.257 177.584 0.081 0.000 1.206 183 A CA -0.423 51.627 52.037 0.022 0.000 0.835 183 A CB 0.458 19.442 19.000 -0.027 0.000 1.164 183 A HN 0.908 nan 8.150 nan 0.000 0.505 184 H N 2.185 121.252 119.070 -0.005 0.000 2.284 184 H HA -0.017 4.539 4.556 0.000 0.000 0.304 184 H C 0.358 175.657 175.328 -0.047 0.000 1.069 184 H CA 2.052 58.004 56.048 -0.161 0.000 1.327 184 H CB 0.056 29.674 29.762 -0.239 0.000 1.387 184 H HN 0.877 nan 8.280 nan 0.000 0.498 185 R N 0.022 120.655 120.500 0.221 0.000 3.854 185 R HA -0.169 4.171 4.340 0.000 0.000 0.352 185 R C -0.743 175.627 176.300 0.116 0.000 1.156 185 R CA 0.958 57.142 56.100 0.139 0.000 0.917 185 R CB -1.803 28.554 30.300 0.095 0.000 1.471 185 R HN 0.414 nan 8.270 nan 0.000 0.521 186 D N -0.320 120.300 120.400 0.368 0.000 3.279 186 D HA 0.099 4.740 4.640 0.000 0.000 0.336 186 D C -0.805 175.633 176.300 0.229 0.000 1.512 186 D CA -0.120 54.026 54.000 0.242 0.000 0.754 186 D CB 0.755 41.690 40.800 0.225 0.000 1.278 186 D HN -0.007 nan 8.370 nan 0.000 0.553 187 V N 2.748 122.699 119.914 0.061 0.000 2.381 187 V HA 0.312 4.432 4.120 0.000 0.000 0.257 187 V C 0.450 176.555 176.094 0.018 0.000 1.057 187 V CA 0.353 62.581 62.300 -0.119 0.000 1.013 187 V CB -0.001 31.733 31.823 -0.149 0.000 1.069 187 V HN 0.196 nan 8.190 nan 0.000 0.484 188 K N 4.580 125.005 120.400 0.043 0.000 2.318 188 K HA 0.661 4.981 4.320 0.000 0.000 0.265 188 K C -2.581 174.103 176.600 0.140 0.000 1.055 188 K CA -1.827 54.517 56.287 0.094 0.000 0.896 188 K CB 0.567 33.121 32.500 0.091 0.000 1.479 188 K HN -0.047 nan 8.250 nan 0.000 0.449 189 P HA -0.212 nan 4.420 nan 0.000 0.215 189 P C 0.123 177.583 177.300 0.267 0.000 1.153 189 P CA 1.419 64.738 63.100 0.364 0.000 0.853 189 P CB -0.038 31.942 31.700 0.468 0.000 0.788 190 E N -1.314 119.001 120.200 0.192 0.000 2.526 190 E HA -0.035 4.315 4.350 0.000 0.000 0.198 190 E C 0.448 177.131 176.600 0.139 0.000 1.091 190 E CA 0.370 56.870 56.400 0.167 0.000 0.880 190 E CB -0.694 29.089 29.700 0.139 0.000 0.873 190 E HN 0.258 nan 8.360 nan 0.000 0.527 191 N N 0.483 119.255 118.700 0.120 0.000 2.194 191 N HA 0.213 4.953 4.740 0.000 0.000 0.231 191 N C -0.928 174.607 175.510 0.042 0.000 1.247 191 N CA 0.033 53.142 53.050 0.097 0.000 0.884 191 N CB 0.971 39.520 38.487 0.102 0.000 1.146 191 N HN 0.099 nan 8.380 nan 0.000 0.516 192 L N 1.322 122.565 121.223 0.033 0.000 2.345 192 L HA 0.492 4.832 4.340 0.000 0.000 0.274 192 L C -1.129 175.688 176.870 -0.088 0.000 0.999 192 L CA -0.536 54.275 54.840 -0.049 0.000 0.849 192 L CB 1.308 43.325 42.059 -0.070 0.000 1.220 192 L HN -0.246 nan 8.230 nan 0.000 0.422 193 L N 2.631 123.793 121.223 -0.102 0.000 2.333 193 L HA 0.567 4.907 4.340 0.000 0.000 0.263 193 L C -0.653 176.128 176.870 -0.148 0.000 1.014 193 L CA -0.511 54.287 54.840 -0.071 0.000 0.820 193 L CB 1.786 43.868 42.059 0.038 0.000 1.352 193 L HN 0.164 nan 8.230 nan 0.000 0.421 194 Y N -0.912 119.407 120.300 0.032 0.000 2.419 194 Y HA 0.323 4.873 4.550 0.000 0.000 0.328 194 Y C 1.342 177.256 175.900 0.024 0.000 1.162 194 Y CA -0.529 57.585 58.100 0.023 0.000 1.174 194 Y CB 1.525 39.987 38.460 0.003 0.000 1.228 194 Y HN 0.669 nan 8.280 nan 0.000 0.473 195 T N -2.165 112.531 114.554 0.236 0.000 3.272 195 T HA 0.356 4.706 4.350 0.000 0.000 0.250 195 T C 0.034 174.784 174.700 0.083 0.000 1.082 195 T CA 0.408 62.581 62.100 0.122 0.000 0.968 195 T CB -0.661 68.261 68.868 0.091 0.000 1.015 195 T HN 0.627 nan 8.240 nan 0.000 0.563 196 S N -0.559 115.194 115.700 0.090 0.000 2.719 196 S HA 0.253 4.723 4.470 0.000 0.000 0.272 196 S C -0.530 174.069 174.600 -0.000 0.000 0.964 196 S CA -0.736 57.484 58.200 0.033 0.000 0.944 196 S CB 0.540 63.745 63.200 0.009 0.000 1.199 196 S HN 0.069 nan 8.310 nan 0.000 0.461 197 K N 0.676 121.063 120.400 -0.021 0.000 2.404 197 K HA 0.380 4.700 4.320 0.000 0.000 0.194 197 K C 0.553 177.105 176.600 -0.080 0.000 1.023 197 K CA 0.046 56.303 56.287 -0.050 0.000 1.094 197 K CB 0.035 32.519 32.500 -0.027 0.000 0.841 197 K HN 0.538 nan 8.250 nan 0.000 0.523 198 R N -0.047 120.409 120.500 -0.073 0.000 2.543 198 R HA 0.202 4.542 4.340 0.000 0.000 0.268 198 R C -1.828 174.404 176.300 -0.113 0.000 1.067 198 R CA -1.831 54.224 56.100 -0.075 0.000 1.142 198 R CB -0.016 30.256 30.300 -0.047 0.000 1.110 198 R HN -0.112 nan 8.270 nan 0.000 0.549 199 P HA -0.147 nan 4.420 nan 0.000 0.220 199 P C 0.114 177.364 177.300 -0.084 0.000 1.148 199 P CA 1.114 64.151 63.100 -0.105 0.000 0.803 199 P CB 0.053 31.710 31.700 -0.071 0.000 0.782 200 N N -0.409 118.257 118.700 -0.055 0.000 2.413 200 N HA 0.064 4.804 4.740 0.000 0.000 0.207 200 N C 0.082 175.584 175.510 -0.014 0.000 1.206 200 N CA -0.059 52.974 53.050 -0.027 0.000 0.832 200 N CB -0.349 38.128 38.487 -0.017 0.000 1.037 200 N HN -0.061 nan 8.380 nan 0.000 0.467 201 A N 0.974 123.769 122.820 -0.043 0.000 2.363 201 A HA 0.473 4.794 4.320 0.000 0.000 0.270 201 A C 0.354 178.024 177.584 0.144 0.000 1.121 201 A CA -0.573 51.471 52.037 0.011 0.000 0.800 201 A CB 0.391 19.340 19.000 -0.084 0.000 1.052 201 A HN 0.342 nan 8.150 nan 0.000 0.493 202 I N 2.045 122.729 120.570 0.189 0.000 2.396 202 I HA 0.180 4.350 4.170 0.000 0.000 0.292 202 I C -0.227 176.060 176.117 0.283 0.000 0.999 202 I CA -0.574 60.850 61.300 0.207 0.000 1.310 202 I CB 1.465 39.494 38.000 0.048 0.000 1.404 202 I HN 0.578 nan 8.210 nan 0.000 0.496 203 L N 7.889 129.256 121.223 0.240 0.000 2.290 203 L HA 0.331 4.671 4.340 0.000 0.000 0.284 203 L C -0.417 176.493 176.870 0.065 0.000 1.078 203 L CA 0.277 55.077 54.840 -0.066 0.000 0.815 203 L CB 0.044 41.976 42.059 -0.211 0.000 1.162 203 L HN 0.436 nan 8.230 nan 0.000 0.435 204 K N 5.033 125.418 120.400 -0.025 0.000 2.318 204 K HA 0.486 4.806 4.320 0.000 0.000 0.249 204 K C -1.449 175.165 176.600 0.023 0.000 0.942 204 K CA -0.987 55.325 56.287 0.040 0.000 0.808 204 K CB 2.498 35.029 32.500 0.053 0.000 1.189 204 K HN 0.454 nan 8.250 nan 0.000 0.428 205 L N 1.624 122.882 121.223 0.059 0.000 2.282 205 L HA 0.417 4.757 4.340 0.000 0.000 0.288 205 L C -0.075 176.883 176.870 0.147 0.000 1.033 205 L CA 0.249 55.111 54.840 0.036 0.000 0.807 205 L CB 1.429 43.473 42.059 -0.024 0.000 1.209 205 L HN 0.829 nan 8.230 nan 0.000 0.423 206 T N 0.498 115.152 114.554 0.167 0.000 2.910 206 T HA 0.526 4.876 4.350 0.000 0.000 0.287 206 T C -0.622 174.298 174.700 0.368 0.000 1.050 206 T CA -0.552 61.720 62.100 0.286 0.000 1.011 206 T CB 1.211 70.218 68.868 0.231 0.000 1.195 206 T HN 0.764 nan 8.240 nan 0.000 0.540 207 D N 0.076 120.726 120.400 0.417 0.000 4.520 207 D HA -0.142 4.498 4.640 0.000 0.000 0.245 207 D C -0.941 175.474 176.300 0.192 0.000 1.068 207 D CA 0.167 54.369 54.000 0.337 0.000 1.211 207 D CB -0.786 40.168 40.800 0.257 0.000 0.818 207 D HN 0.529 nan 8.370 nan 0.000 0.392 208 F N 0.828 120.755 119.950 -0.038 0.000 2.668 208 F HA 0.294 4.821 4.527 0.000 0.000 0.297 208 F C 2.234 177.962 175.800 -0.120 0.000 1.124 208 F CA 0.295 58.191 58.000 -0.172 0.000 1.353 208 F CB 0.485 39.428 39.000 -0.094 0.000 0.992 208 F HN 0.391 nan 8.300 nan 0.000 0.524 209 G N -0.379 108.422 108.800 0.001 0.000 2.485 209 G HA2 -0.281 3.679 3.960 0.000 0.000 0.221 209 G HA3 -0.281 3.679 3.960 0.000 0.000 0.221 209 G C 1.266 175.952 174.900 -0.358 0.000 1.115 209 G CA 0.969 45.959 45.100 -0.183 0.000 0.751 209 G HN 0.360 nan 8.290 nan 0.000 0.567 210 F N 0.739 120.636 119.950 -0.088 0.000 2.706 210 F HA 0.571 5.098 4.527 0.000 0.000 0.308 210 F C 1.691 177.434 175.800 -0.096 0.000 1.095 210 F CA -0.725 57.233 58.000 -0.070 0.000 1.244 210 F CB 0.261 39.222 39.000 -0.066 0.000 1.063 210 F HN 0.172 nan 8.300 nan 0.000 0.582 211 A N 1.632 124.432 122.820 -0.035 0.000 2.448 211 A HA 0.464 4.784 4.320 0.000 0.000 0.239 211 A C 0.255 177.878 177.584 0.065 0.000 1.080 211 A CA 0.125 52.137 52.037 -0.041 0.000 0.779 211 A CB 0.163 19.133 19.000 -0.049 0.000 1.026 211 A HN 0.403 nan 8.150 nan 0.000 0.499 212 K N 0.344 120.782 120.400 0.064 0.000 2.610 212 K HA 0.361 4.681 4.320 0.000 0.000 0.278 212 K C -1.174 175.439 176.600 0.022 0.000 0.964 212 K CA -0.663 55.644 56.287 0.033 0.000 0.859 212 K CB 0.923 33.418 32.500 -0.009 0.000 1.434 212 K HN 0.729 nan 8.250 nan 0.000 0.410 213 E N 1.583 121.784 120.200 0.001 0.000 2.349 213 E HA 0.333 4.683 4.350 0.000 0.000 0.265 213 E C -0.543 176.035 176.600 -0.037 0.000 1.064 213 E CA -0.851 55.551 56.400 0.003 0.000 0.886 213 E CB 1.735 31.444 29.700 0.015 0.000 1.036 213 E HN 0.608 nan 8.360 nan 0.000 0.413 214 T N -0.017 114.525 114.554 -0.021 0.000 2.778 214 T HA 0.259 4.609 4.350 0.000 0.000 0.293 214 T C -1.029 173.672 174.700 0.001 0.000 1.144 214 T CA -0.592 61.494 62.100 -0.023 0.000 1.010 214 T CB 1.979 70.832 68.868 -0.024 0.000 1.325 214 T HN 0.451 nan 8.240 nan 0.000 0.515 215 T N 1.642 116.208 114.554 0.020 0.000 2.771 215 T HA 0.484 4.834 4.350 0.000 0.000 0.291 215 T C 0.140 174.887 174.700 0.080 0.000 0.954 215 T CA -0.443 61.692 62.100 0.059 0.000 1.045 215 T CB -0.105 68.813 68.868 0.083 0.000 0.917 215 T HN 0.731 nan 8.240 nan 0.000 0.484 216 S N 5.459 121.202 115.700 0.071 0.000 2.429 216 S HA 0.210 4.680 4.470 0.000 0.000 0.292 216 S C -0.262 174.396 174.600 0.097 0.000 1.183 216 S CA -0.495 57.745 58.200 0.067 0.000 1.088 216 S CB -0.081 63.142 63.200 0.038 0.000 1.018 216 S HN 0.847 nan 8.310 nan 0.000 0.511 217 H N 3.708 122.785 119.070 0.011 0.000 3.162 217 H HA 0.248 4.805 4.556 0.000 0.000 0.309 217 H C -0.817 174.519 175.328 0.013 0.000 1.156 217 H CA -0.593 55.461 56.048 0.011 0.000 1.586 217 H CB 0.467 30.233 29.762 0.008 0.000 1.740 217 H HN 0.693 nan 8.280 nan 0.000 0.525 218 N N 2.002 120.703 118.700 0.002 0.000 2.293 218 N HA -0.050 4.690 4.740 0.000 0.000 0.253 218 N C -0.065 175.508 175.510 0.105 0.000 1.248 218 N CA 0.612 53.683 53.050 0.035 0.000 0.845 218 N CB 0.909 39.385 38.487 -0.019 0.000 1.073 218 N HN 0.384 nan 8.380 nan 0.000 0.464 219 S N 0.755 116.505 115.700 0.084 0.000 2.638 219 S HA 0.362 4.832 4.470 0.000 0.000 0.298 219 S C 0.234 174.866 174.600 0.054 0.000 1.111 219 S CA -0.943 57.305 58.200 0.081 0.000 1.027 219 S CB 1.311 64.541 63.200 0.051 0.000 1.064 219 S HN 0.527 nan 8.310 nan 0.000 0.525 220 L N 1.819 123.068 121.223 0.043 0.000 2.654 220 L HA 0.207 4.547 4.340 0.000 0.000 0.271 220 L C 0.011 176.892 176.870 0.019 0.000 1.169 220 L CA 0.443 55.300 54.840 0.029 0.000 0.947 220 L CB -0.684 41.386 42.059 0.018 0.000 1.232 220 L HN 0.475 nan 8.230 nan 0.000 0.486 221 T N 3.574 118.139 114.554 0.020 0.000 3.182 221 T HA 0.034 4.385 4.350 0.000 0.000 0.274 221 T C 0.629 175.333 174.700 0.005 0.000 0.997 221 T CA 0.172 62.280 62.100 0.013 0.000 1.082 221 T CB -0.616 68.261 68.868 0.015 0.000 1.005 221 T HN 0.824 nan 8.240 nan 0.000 0.688 222 T N 5.986 120.539 114.554 -0.001 0.000 2.853 222 T HA 0.218 4.568 4.350 0.000 0.000 0.298 222 T C -1.588 173.102 174.700 -0.017 0.000 0.978 222 T CA -1.524 60.573 62.100 -0.006 0.000 1.152 222 T CB 0.094 68.956 68.868 -0.011 0.000 0.914 222 T HN 0.311 nan 8.240 nan 0.000 0.539 223 P HA 0.232 nan 4.420 nan 0.000 0.272 223 P C 0.573 177.828 177.300 -0.075 0.000 1.240 223 P CA -0.551 62.535 63.100 -0.023 0.000 0.791 223 P CB 0.553 32.263 31.700 0.017 0.000 0.978 224 C N -1.033 118.168 119.300 -0.166 0.000 2.464 224 C HA 0.038 4.498 4.460 0.000 0.000 0.278 224 C C 0.695 175.404 174.990 -0.467 0.000 1.375 224 C CA 0.436 59.228 59.018 -0.377 0.000 1.761 224 C CB -1.382 25.995 27.740 -0.606 0.000 1.944 224 C HN 0.469 nan 8.230 nan 0.000 0.509 225 Y N 0.919 121.217 120.300 -0.003 0.000 2.364 225 Y HA 0.534 5.084 4.550 0.000 0.000 0.340 225 Y C 0.438 176.327 175.900 -0.018 0.000 0.975 225 Y CA -0.593 57.503 58.100 -0.007 0.000 1.089 225 Y CB 1.075 39.529 38.460 -0.010 0.000 1.192 225 Y HN 0.080 nan 8.280 nan 0.000 0.454 226 T N 0.515 115.136 114.554 0.113 0.000 2.923 226 T HA 0.636 4.986 4.350 0.000 0.000 0.311 226 T C -2.811 171.868 174.700 -0.036 0.000 1.183 226 T CA -2.016 60.098 62.100 0.024 0.000 1.020 226 T CB 1.297 70.166 68.868 0.002 0.000 1.165 226 T HN 0.199 nan 8.240 nan 0.000 0.482 227 P HA 0.193 nan 4.420 nan 0.000 0.269 227 P C 0.229 177.389 177.300 -0.233 0.000 1.217 227 P CA -0.461 62.358 63.100 -0.469 0.000 0.783 227 P CB 0.270 31.247 31.700 -1.205 0.000 0.898 228 Y N -0.384 119.675 120.300 -0.402 0.000 2.242 228 Y HA -0.065 4.485 4.550 0.000 0.000 0.291 228 Y C 1.212 177.038 175.900 -0.122 0.000 1.137 228 Y CA 0.337 58.330 58.100 -0.178 0.000 1.181 228 Y CB -1.370 37.051 38.460 -0.066 0.000 0.989 228 Y HN 0.361 nan 8.280 nan 0.000 0.527 229 Y N -1.680 118.726 120.300 0.177 0.000 2.301 229 Y HA 0.447 4.998 4.550 0.000 0.000 0.328 229 Y C 0.173 176.109 175.900 0.060 0.000 1.242 229 Y CA -1.812 56.345 58.100 0.094 0.000 1.323 229 Y CB 0.279 38.780 38.460 0.068 0.000 1.266 229 Y HN -0.281 nan 8.280 nan 0.000 0.527 230 V N 3.867 123.936 119.914 0.258 0.000 2.455 230 V HA 0.563 4.683 4.120 0.000 0.000 0.273 230 V C 0.428 176.626 176.094 0.174 0.000 1.045 230 V CA -0.531 61.862 62.300 0.155 0.000 0.976 230 V CB -0.344 31.530 31.823 0.086 0.000 0.993 230 V HN 1.121 nan 8.190 nan 0.000 0.475 231 A N 9.008 131.915 122.820 0.144 0.000 2.386 231 A HA 0.612 4.932 4.320 0.000 0.000 0.246 231 A C -1.910 175.717 177.584 0.071 0.000 1.089 231 A CA -0.936 51.175 52.037 0.125 0.000 0.790 231 A CB -0.330 18.729 19.000 0.098 0.000 1.042 231 A HN 0.873 nan 8.150 nan 0.000 0.497 232 P HA 0.230 nan 4.420 nan 0.000 0.271 232 P C -0.631 176.686 177.300 0.028 0.000 1.220 232 P CA -0.159 62.961 63.100 0.032 0.000 0.768 232 P CB 0.719 32.432 31.700 0.023 0.000 0.848 233 E N 2.589 122.802 120.200 0.022 0.000 2.324 233 E HA 0.160 4.510 4.350 0.000 0.000 0.271 233 E C -0.838 175.772 176.600 0.017 0.000 1.028 233 E CA -0.347 56.065 56.400 0.020 0.000 0.890 233 E CB 0.287 29.999 29.700 0.019 0.000 1.004 233 E HN 0.150 nan 8.360 nan 0.000 0.431 234 V N 6.942 126.864 119.914 0.014 0.000 2.353 234 V HA 0.161 4.281 4.120 0.000 0.000 0.264 234 V C 0.300 176.401 176.094 0.013 0.000 1.049 234 V CA -0.523 61.783 62.300 0.010 0.000 0.896 234 V CB 0.150 31.976 31.823 0.005 0.000 1.025 234 V HN 0.651 nan 8.190 nan 0.000 0.475 235 L N 4.550 125.783 121.223 0.017 0.000 2.410 235 L HA 0.586 4.927 4.340 0.000 0.000 0.273 235 L C 0.887 177.774 176.870 0.027 0.000 1.152 235 L CA 0.323 55.181 54.840 0.029 0.000 0.855 235 L CB 0.671 42.745 42.059 0.023 0.000 1.129 235 L HN 0.812 nan 8.230 nan 0.000 0.463 236 G N 3.487 112.317 108.800 0.050 0.000 3.919 236 G HA2 0.284 4.245 3.960 0.000 0.000 0.284 236 G HA3 0.284 4.245 3.960 0.000 0.000 0.284 236 G C -2.300 172.661 174.900 0.102 0.000 2.841 236 G CA -0.304 44.819 45.100 0.038 0.000 0.605 236 G HN 0.402 nan 8.290 nan 0.000 0.337 237 P HA -0.059 nan 4.420 nan 0.000 0.221 237 P C 1.270 178.764 177.300 0.322 0.000 1.145 237 P CA 0.967 64.225 63.100 0.262 0.000 0.795 237 P CB 0.441 32.228 31.700 0.144 0.000 0.775 238 E N -0.130 120.192 120.200 0.204 0.000 2.515 238 E HA -0.140 4.210 4.350 0.000 0.000 0.201 238 E C 1.673 178.326 176.600 0.090 0.000 1.071 238 E CA 0.558 57.057 56.400 0.164 0.000 0.880 238 E CB -0.571 29.171 29.700 0.071 0.000 0.828 238 E HN 0.486 nan 8.360 nan 0.000 0.540 239 K N -0.433 119.989 120.400 0.036 0.000 2.400 239 K HA -0.049 4.272 4.320 0.000 0.000 0.194 239 K C 0.636 177.111 176.600 -0.208 0.000 1.033 239 K CA 0.610 56.818 56.287 -0.131 0.000 1.021 239 K CB 0.060 32.405 32.500 -0.258 0.000 0.808 239 K HN 0.151 nan 8.250 nan 0.000 0.505 240 Y N 1.608 121.915 120.300 0.012 0.000 2.466 240 Y HA 0.089 4.640 4.550 0.000 0.000 0.272 240 Y C 1.070 176.983 175.900 0.022 0.000 1.169 240 Y CA -0.158 57.941 58.100 -0.003 0.000 1.285 240 Y CB 0.138 38.574 38.460 -0.040 0.000 1.078 240 Y HN 0.125 nan 8.280 nan 0.000 0.523 241 D N 0.640 121.134 120.400 0.157 0.000 2.129 241 D HA -0.090 4.550 4.640 0.000 0.000 0.220 241 D C 1.796 178.123 176.300 0.045 0.000 0.988 241 D CA 1.053 55.120 54.000 0.111 0.000 0.904 241 D CB -0.223 40.623 40.800 0.077 0.000 1.018 241 D HN 0.130 nan 8.370 nan 0.000 0.444 242 K N 0.952 121.319 120.400 -0.055 0.000 2.152 242 K HA -0.101 4.219 4.320 0.000 0.000 0.206 242 K C 2.107 178.787 176.600 0.132 0.000 1.048 242 K CA 1.385 57.592 56.287 -0.134 0.000 0.933 242 K CB -0.240 32.089 32.500 -0.285 0.000 0.721 242 K HN 0.125 nan 8.250 nan 0.000 0.447 243 S N 0.520 116.275 115.700 0.092 0.000 2.469 243 S HA -0.165 4.305 4.470 0.000 0.000 0.238 243 S C 2.157 176.851 174.600 0.157 0.000 0.998 243 S CA 1.069 59.333 58.200 0.108 0.000 0.957 243 S CB -0.604 62.611 63.200 0.025 0.000 0.764 243 S HN 0.430 nan 8.310 nan 0.000 0.514 244 C N 1.396 120.791 119.300 0.159 0.000 2.485 244 C HA 0.107 4.567 4.460 0.000 0.000 0.277 244 C C 2.116 177.253 174.990 0.244 0.000 1.376 244 C CA 0.534 59.661 59.018 0.181 0.000 1.759 244 C CB -1.251 26.562 27.740 0.122 0.000 1.970 244 C HN 0.546 nan 8.230 nan 0.000 0.509 245 D N 0.245 120.776 120.400 0.218 0.000 2.249 245 D HA -0.019 4.621 4.640 0.000 0.000 0.205 245 D C 2.122 178.473 176.300 0.086 0.000 0.962 245 D CA 0.914 55.016 54.000 0.170 0.000 0.860 245 D CB -0.130 40.814 40.800 0.239 0.000 0.955 245 D HN 0.403 nan 8.370 nan 0.000 0.505 246 M N -0.722 118.951 119.600 0.122 0.000 2.123 246 M HA -0.075 4.405 4.480 0.000 0.000 0.263 246 M C 2.092 178.452 176.300 0.100 0.000 1.069 246 M CA 0.745 56.069 55.300 0.041 0.000 1.133 246 M CB -1.406 31.246 32.600 0.086 0.000 1.356 246 M HN 0.169 nan 8.290 nan 0.000 0.415 247 W N 1.343 122.655 121.300 0.020 0.000 2.338 247 W HA -0.197 4.463 4.660 0.000 0.000 0.304 247 W C 2.477 179.017 176.519 0.035 0.000 1.212 247 W CA 2.203 59.571 57.345 0.038 0.000 1.264 247 W CB -0.364 29.130 29.460 0.056 0.000 1.142 247 W HN 0.152 nan 8.180 nan 0.000 0.512 248 S N 0.565 116.394 115.700 0.215 0.000 2.359 248 S HA -0.249 4.221 4.470 0.000 0.000 0.223 248 S C 1.707 176.231 174.600 -0.127 0.000 1.039 248 S CA 1.630 59.842 58.200 0.019 0.000 1.042 248 S CB -0.911 62.353 63.200 0.107 0.000 0.915 248 S HN 0.178 nan 8.310 nan 0.000 0.439 249 L N 1.590 122.748 121.223 -0.109 0.000 2.013 249 L HA -0.108 4.232 4.340 0.000 0.000 0.212 249 L C 2.508 179.322 176.870 -0.094 0.000 1.073 249 L CA 2.072 56.822 54.840 -0.150 0.000 0.753 249 L CB -1.662 40.191 42.059 -0.343 0.000 0.890 249 L HN 0.391 nan 8.230 nan 0.000 0.432 250 G N -1.446 107.274 108.800 -0.135 0.000 2.514 250 G HA2 -0.240 3.720 3.960 0.000 0.000 0.217 250 G HA3 -0.240 3.720 3.960 0.000 0.000 0.217 250 G C 1.658 176.441 174.900 -0.194 0.000 1.198 250 G CA 1.190 46.211 45.100 -0.132 0.000 0.780 250 G HN 0.302 nan 8.290 nan 0.000 0.565 251 V N 1.123 120.775 119.914 -0.436 0.000 2.407 251 V HA -0.141 3.979 4.120 0.000 0.000 0.248 251 V C 2.789 178.785 176.094 -0.164 0.000 1.055 251 V CA 1.484 63.501 62.300 -0.471 0.000 1.049 251 V CB -0.337 31.038 31.823 -0.747 0.000 0.662 251 V HN 0.397 nan 8.190 nan 0.000 0.455 252 I N -0.648 119.895 120.570 -0.046 0.000 2.202 252 I HA -0.301 3.869 4.170 0.000 0.000 0.242 252 I C 2.519 178.788 176.117 0.254 0.000 1.091 252 I CA 2.025 63.429 61.300 0.174 0.000 1.368 252 I CB -0.354 37.765 38.000 0.198 0.000 1.058 252 I HN 0.327 nan 8.210 nan 0.000 0.410 253 M N 0.009 119.721 119.600 0.186 0.000 2.144 253 M HA -0.320 4.161 4.480 0.000 0.000 0.260 253 M C 2.421 178.869 176.300 0.246 0.000 1.067 253 M CA 2.071 57.507 55.300 0.226 0.000 1.095 253 M CB -0.323 32.396 32.600 0.199 0.000 1.365 253 M HN 0.236 nan 8.290 nan 0.000 0.406 254 Y N 0.930 121.280 120.300 0.083 0.000 2.163 254 Y HA -0.172 4.378 4.550 0.000 0.000 0.288 254 Y C 1.882 177.852 175.900 0.116 0.000 1.136 254 Y CA 2.093 60.274 58.100 0.135 0.000 1.147 254 Y CB -0.181 38.219 38.460 -0.099 0.000 0.987 254 Y HN 0.218 nan 8.280 nan 0.000 0.509 255 I N -0.211 120.492 120.570 0.221 0.000 2.208 255 I HA -0.347 3.823 4.170 0.000 0.000 0.245 255 I C 2.340 178.592 176.117 0.226 0.000 1.097 255 I CA 1.316 62.697 61.300 0.136 0.000 1.363 255 I CB -0.635 37.410 38.000 0.075 0.000 1.051 255 I HN 0.291 nan 8.210 nan 0.000 0.413 256 L N 0.391 121.839 121.223 0.376 0.000 2.129 256 L HA -0.214 4.126 4.340 0.000 0.000 0.212 256 L C 2.179 179.200 176.870 0.252 0.000 1.087 256 L CA 1.459 56.548 54.840 0.415 0.000 0.757 256 L CB -0.243 42.035 42.059 0.364 0.000 0.896 256 L HN 0.339 nan 8.230 nan 0.000 0.434 257 L N -1.466 119.738 121.223 -0.033 0.000 2.607 257 L HA 0.011 4.351 4.340 0.000 0.000 0.228 257 L C 1.587 178.034 176.870 -0.705 0.000 1.123 257 L CA -0.065 54.555 54.840 -0.367 0.000 0.890 257 L CB 0.122 41.861 42.059 -0.532 0.000 1.103 257 L HN 0.517 nan 8.230 nan 0.000 0.468 258 C N -5.018 113.972 119.300 -0.517 0.000 4.717 258 C HA 0.535 4.996 4.460 0.000 0.000 0.495 258 C C 1.486 176.359 174.990 -0.195 0.000 1.530 258 C CA 0.207 58.878 59.018 -0.579 0.000 2.309 258 C CB 0.564 27.648 27.740 -1.094 0.000 3.351 258 C HN 0.515 nan 8.230 nan 0.000 0.587 259 G N 0.908 109.654 108.800 -0.090 0.000 2.157 259 G HA2 -0.093 3.867 3.960 0.000 0.000 0.239 259 G HA3 -0.093 3.867 3.960 0.000 0.000 0.239 259 G C -0.335 174.700 174.900 0.226 0.000 0.982 259 G CA 0.891 46.047 45.100 0.094 0.000 0.650 259 G HN 1.861 nan 8.290 nan 0.000 0.527 260 Y N -1.891 118.471 120.300 0.103 0.000 2.544 260 Y HA 0.801 5.351 4.550 0.000 0.000 0.342 260 Y C -2.775 173.210 175.900 0.140 0.000 1.062 260 Y CA -2.925 55.248 58.100 0.121 0.000 1.023 260 Y CB 0.958 39.483 38.460 0.107 0.000 1.308 260 Y HN 0.064 nan 8.280 nan 0.000 0.457 261 P HA 0.116 nan 4.420 nan 0.000 0.272 261 P C -2.265 174.772 177.300 -0.439 0.000 1.230 261 P CA -1.559 61.308 63.100 -0.389 0.000 0.788 261 P CB 0.907 32.082 31.700 -0.875 0.000 0.949 262 P HA 0.014 nan 4.420 nan 0.000 0.247 262 P C 0.221 176.895 177.300 -1.043 0.000 1.225 262 P CA 0.329 62.547 63.100 -1.470 0.000 0.768 262 P CB -0.195 30.358 31.700 -1.912 0.000 1.020 263 F N -0.609 119.071 119.950 -0.450 0.000 2.490 263 F HA 0.114 4.641 4.527 0.000 0.000 0.336 263 F C 1.655 177.384 175.800 -0.119 0.000 1.178 263 F CA -1.014 56.866 58.000 -0.201 0.000 1.301 263 F CB 0.024 39.014 39.000 -0.017 0.000 1.175 263 F HN -0.145 nan 8.300 nan 0.000 0.593 264 Y N 0.145 120.572 120.300 0.212 0.000 2.240 264 Y HA 0.230 4.780 4.550 0.000 0.000 0.341 264 Y C 0.613 176.586 175.900 0.121 0.000 1.326 264 Y CA -0.415 57.770 58.100 0.141 0.000 1.569 264 Y CB 0.630 39.172 38.460 0.137 0.000 1.426 264 Y HN 0.478 nan 8.280 nan 0.000 0.587 265 S N -0.503 115.373 115.700 0.293 0.000 2.568 265 S HA 0.323 4.793 4.470 0.000 0.000 0.302 265 S C 0.316 174.997 174.600 0.135 0.000 1.082 265 S CA -1.019 57.291 58.200 0.184 0.000 1.009 265 S CB 1.559 64.855 63.200 0.159 0.000 1.069 265 S HN 0.595 nan 8.310 nan 0.000 0.500 266 N N 1.039 119.778 118.700 0.066 0.000 2.120 266 N HA -0.117 4.623 4.740 0.000 0.000 0.188 266 N C 1.114 176.607 175.510 -0.027 0.000 1.024 266 N CA 1.396 54.431 53.050 -0.025 0.000 0.852 266 N CB -0.526 37.893 38.487 -0.114 0.000 1.003 266 N HN 0.752 nan 8.380 nan 0.000 0.424 267 H N -0.234 118.857 119.070 0.035 0.000 2.563 267 H HA 0.175 4.731 4.556 0.000 0.000 0.272 267 H C 1.247 176.594 175.328 0.031 0.000 1.005 267 H CA 0.423 56.487 56.048 0.027 0.000 1.171 267 H CB -0.010 29.767 29.762 0.025 0.000 1.351 267 H HN 0.331 nan 8.280 nan 0.000 0.602 268 G N -0.408 108.478 108.800 0.143 0.000 2.409 268 G HA2 -0.150 3.810 3.960 0.000 0.000 0.421 268 G HA3 -0.150 3.810 3.960 0.000 0.000 0.421 268 G C -0.706 174.269 174.900 0.125 0.000 1.259 268 G CA -0.660 44.507 45.100 0.112 0.000 1.011 268 G HN 0.313 nan 8.290 nan 0.000 0.497 279 I N 2.830 123.339 120.570 -0.102 0.000 2.578 279 I HA 0.053 4.223 4.170 0.000 0.000 0.286 279 I C 0.628 176.531 176.117 -0.357 0.000 1.126 279 I CA 0.212 61.420 61.300 -0.152 0.000 1.380 279 I CB 0.469 38.414 38.000 -0.092 0.000 1.408 279 I HN 0.194 nan 8.210 nan 0.000 0.532 280 R N 8.066 128.365 120.500 -0.334 0.000 2.700 280 R HA 0.323 4.663 4.340 0.000 0.000 0.377 280 R C -0.654 175.474 176.300 -0.287 0.000 1.130 280 R CA -0.135 55.651 56.100 -0.524 0.000 1.055 280 R CB 0.181 30.337 30.300 -0.240 0.000 1.387 280 R HN 0.592 nan 8.270 nan 0.000 0.580 281 M N -2.025 117.472 119.600 -0.172 0.000 2.215 281 M HA 0.444 4.924 4.480 0.000 0.000 0.251 281 M C -0.636 175.696 176.300 0.052 0.000 0.987 281 M CA -0.702 54.627 55.300 0.048 0.000 1.025 281 M CB 1.144 33.775 32.600 0.052 0.000 2.064 281 M HN 0.079 nan 8.290 nan 0.000 0.473 282 G N 2.950 111.865 108.800 0.191 0.000 2.334 282 G HA2 0.279 4.239 3.960 0.000 0.000 0.261 282 G HA3 0.279 4.239 3.960 0.000 0.000 0.261 282 G C 0.010 174.691 174.900 -0.365 0.000 1.257 282 G CA -0.088 44.995 45.100 -0.028 0.000 0.935 282 G HN 0.816 nan 8.290 nan 0.000 0.480 283 Q N 1.470 121.055 119.800 -0.358 0.000 2.516 283 Q HA 0.152 4.492 4.340 0.000 0.000 0.245 283 Q C -0.281 175.465 176.000 -0.424 0.000 0.958 283 Q CA -0.046 55.390 55.803 -0.612 0.000 0.959 283 Q CB -0.933 27.570 28.738 -0.391 0.000 1.403 283 Q HN 0.670 nan 8.270 nan 0.000 0.405 284 Y N -2.071 117.878 120.300 -0.585 0.000 4.177 284 Y HA -0.358 4.192 4.550 0.000 0.000 0.227 284 Y C 0.114 175.648 175.900 -0.610 0.000 1.154 284 Y CA 0.813 58.572 58.100 -0.570 0.000 1.887 284 Y CB -1.767 36.478 38.460 -0.357 0.000 1.594 284 Y HN 0.337 nan 8.280 nan 0.000 0.668 285 E N -1.125 118.757 120.200 -0.530 0.000 2.355 285 E HA 0.658 5.008 4.350 0.000 0.000 0.261 285 E C -0.882 175.302 176.600 -0.694 0.000 0.943 285 E CA -1.180 54.912 56.400 -0.513 0.000 0.806 285 E CB 1.031 30.614 29.700 -0.195 0.000 1.286 285 E HN 0.028 nan 8.360 nan 0.000 0.424 286 F N 1.281 121.069 119.950 -0.271 0.000 2.366 286 F HA 0.302 4.829 4.527 0.000 0.000 0.357 286 F C -2.197 173.599 175.800 -0.007 0.000 1.107 286 F CA -2.028 55.650 58.000 -0.538 0.000 1.208 286 F CB 0.925 39.533 39.000 -0.652 0.000 1.464 286 F HN 0.009 nan 8.300 nan 0.000 0.501 287 P HA 0.027 nan 4.420 nan 0.000 0.271 287 P C -0.441 177.053 177.300 0.323 0.000 1.233 287 P CA 0.087 63.366 63.100 0.300 0.000 0.764 287 P CB 0.407 32.271 31.700 0.272 0.000 0.825 288 N N 4.683 123.501 118.700 0.196 0.000 2.479 288 N HA 0.040 4.780 4.740 0.000 0.000 0.257 288 N C -1.163 174.384 175.510 0.061 0.000 1.232 288 N CA -1.067 52.058 53.050 0.125 0.000 0.920 288 N CB 0.454 38.997 38.487 0.094 0.000 1.105 288 N HN 0.416 nan 8.380 nan 0.000 0.444 289 P HA 0.030 nan 4.420 nan 0.000 0.234 289 P C 0.201 177.403 177.300 -0.164 0.000 1.175 289 P CA 0.876 63.959 63.100 -0.029 0.000 0.801 289 P CB 0.391 32.112 31.700 0.034 0.000 0.891 290 E N 0.012 119.955 120.200 -0.429 0.000 2.085 290 E HA -0.162 4.188 4.350 0.000 0.000 0.194 290 E C 1.299 177.647 176.600 -0.421 0.000 0.994 290 E CA 1.440 57.414 56.400 -0.711 0.000 0.801 290 E CB -0.974 28.318 29.700 -0.680 0.000 0.743 290 E HN 0.400 nan 8.360 nan 0.000 0.453 291 W N 0.463 121.713 121.300 -0.084 0.000 3.353 291 W HA 0.194 4.854 4.660 0.000 0.000 0.304 291 W C 1.794 178.285 176.519 -0.047 0.000 1.273 291 W CA -0.015 57.298 57.345 -0.053 0.000 1.773 291 W CB 0.298 29.793 29.460 0.058 0.000 1.095 291 W HN -0.047 nan 8.180 nan 0.000 0.676 292 S N 0.117 115.891 115.700 0.123 0.000 2.368 292 S HA -0.144 4.326 4.470 0.000 0.000 0.224 292 S C 1.678 176.309 174.600 0.052 0.000 1.029 292 S CA 1.104 59.356 58.200 0.086 0.000 0.988 292 S CB -0.071 63.170 63.200 0.068 0.000 0.838 292 S HN 0.249 nan 8.310 nan 0.000 0.462 293 E N 0.834 121.053 120.200 0.032 0.000 2.140 293 E HA 0.125 4.475 4.350 0.000 0.000 0.191 293 E C 0.428 177.024 176.600 -0.007 0.000 0.973 293 E CA 0.068 56.475 56.400 0.011 0.000 0.829 293 E CB -0.135 29.570 29.700 0.009 0.000 0.781 293 E HN 0.197 nan 8.360 nan 0.000 0.466 294 V N 2.794 122.693 119.914 -0.026 0.000 2.644 294 V HA -0.102 4.018 4.120 0.000 0.000 0.305 294 V C 0.922 177.003 176.094 -0.023 0.000 1.053 294 V CA 0.272 62.552 62.300 -0.034 0.000 1.186 294 V CB 0.692 32.495 31.823 -0.033 0.000 0.895 294 V HN 0.128 nan 8.190 nan 0.000 0.490 295 S N 3.659 119.339 115.700 -0.034 0.000 2.559 295 S HA -0.048 4.422 4.470 0.000 0.000 0.282 295 S C 1.173 175.704 174.600 -0.117 0.000 1.336 295 S CA -0.036 58.135 58.200 -0.048 0.000 1.037 295 S CB 0.502 63.695 63.200 -0.012 0.000 0.853 295 S HN 0.869 nan 8.310 nan 0.000 0.523 296 E N 1.215 121.351 120.200 -0.106 0.000 2.481 296 E HA -0.031 4.319 4.350 0.000 0.000 0.195 296 E C 1.311 177.821 176.600 -0.150 0.000 1.047 296 E CA 0.288 56.592 56.400 -0.160 0.000 0.867 296 E CB 0.117 29.753 29.700 -0.107 0.000 0.858 296 E HN 0.671 nan 8.360 nan 0.000 0.513 297 E N 0.081 120.223 120.200 -0.097 0.000 2.112 297 E HA -0.075 4.275 4.350 0.000 0.000 0.190 297 E C 2.245 178.782 176.600 -0.105 0.000 0.979 297 E CA 0.451 56.828 56.400 -0.038 0.000 0.814 297 E CB -0.175 29.542 29.700 0.029 0.000 0.762 297 E HN 0.101 nan 8.360 nan 0.000 0.460 298 V N 2.077 121.834 119.914 -0.261 0.000 2.332 298 V HA -0.263 3.857 4.120 0.000 0.000 0.248 298 V C 2.291 178.154 176.094 -0.385 0.000 1.055 298 V CA 1.872 63.874 62.300 -0.498 0.000 1.038 298 V CB -0.458 30.974 31.823 -0.653 0.000 0.651 298 V HN 0.204 nan 8.190 nan 0.000 0.450 299 K N -0.903 119.239 120.400 -0.430 0.000 2.057 299 K HA -0.190 4.130 4.320 0.000 0.000 0.207 299 K C 2.144 178.615 176.600 -0.215 0.000 1.049 299 K CA 1.628 57.544 56.287 -0.618 0.000 0.931 299 K CB -0.320 31.520 32.500 -1.101 0.000 0.714 299 K HN 0.238 nan 8.250 nan 0.000 0.440 300 M N 1.288 120.788 119.600 -0.166 0.000 2.202 300 M HA -0.127 4.353 4.480 0.000 0.000 0.262 300 M C 1.693 177.943 176.300 -0.084 0.000 1.063 300 M CA 1.347 56.605 55.300 -0.070 0.000 1.097 300 M CB -0.293 32.286 32.600 -0.034 0.000 1.382 300 M HN 0.171 nan 8.290 nan 0.000 0.413 301 L N -0.899 120.212 121.223 -0.186 0.000 1.973 301 L HA -0.230 4.110 4.340 0.000 0.000 0.208 301 L C 2.233 179.050 176.870 -0.088 0.000 1.073 301 L CA 1.535 56.216 54.840 -0.265 0.000 0.746 301 L CB -0.470 41.296 42.059 -0.488 0.000 0.891 301 L HN 0.261 nan 8.230 nan 0.000 0.433 302 I N -0.356 120.187 120.570 -0.046 0.000 2.229 302 I HA -0.422 3.749 4.170 0.000 0.000 0.250 302 I C 2.695 178.841 176.117 0.050 0.000 1.096 302 I CA 1.487 62.817 61.300 0.050 0.000 1.358 302 I CB -0.376 37.733 38.000 0.181 0.000 1.047 302 I HN 0.326 nan 8.210 nan 0.000 0.422 303 R N 0.230 120.772 120.500 0.070 0.000 2.090 303 R HA -0.073 4.267 4.340 0.000 0.000 0.228 303 R C 1.934 178.262 176.300 0.045 0.000 1.110 303 R CA 1.079 57.218 56.100 0.064 0.000 0.973 303 R CB -0.269 30.078 30.300 0.079 0.000 0.869 303 R HN 0.427 nan 8.270 nan 0.000 0.440 304 N N 0.646 119.365 118.700 0.031 0.000 2.409 304 N HA -0.054 4.686 4.740 0.000 0.000 0.179 304 N C 1.705 177.255 175.510 0.065 0.000 1.032 304 N CA 0.832 53.906 53.050 0.040 0.000 0.898 304 N CB 0.114 38.618 38.487 0.029 0.000 0.971 304 N HN 0.204 nan 8.380 nan 0.000 0.441 305 L N 0.009 121.271 121.223 0.066 0.000 2.209 305 L HA 0.098 4.438 4.340 0.000 0.000 0.207 305 L C 1.499 178.432 176.870 0.104 0.000 1.094 305 L CA 0.537 55.425 54.840 0.080 0.000 0.790 305 L CB -0.023 42.071 42.059 0.059 0.000 0.932 305 L HN 0.028 nan 8.230 nan 0.000 0.447 306 L N -0.493 120.784 121.223 0.090 0.000 2.629 306 L HA 0.083 4.423 4.340 0.000 0.000 0.230 306 L C 0.583 177.566 176.870 0.189 0.000 1.151 306 L CA -0.102 54.843 54.840 0.176 0.000 0.924 306 L CB -0.243 41.893 42.059 0.127 0.000 1.137 306 L HN 0.043 nan 8.230 nan 0.000 0.457 307 K N 0.260 120.733 120.400 0.122 0.000 2.511 307 K HA -0.090 4.230 4.320 0.000 0.000 0.280 307 K C 1.349 177.996 176.600 0.078 0.000 1.008 307 K CA 0.072 56.402 56.287 0.073 0.000 1.050 307 K CB 0.962 33.493 32.500 0.052 0.000 0.889 307 K HN -0.090 nan 8.250 nan 0.000 0.484 308 T N 2.148 116.716 114.554 0.023 0.000 2.881 308 T HA -0.163 4.187 4.350 0.000 0.000 0.270 308 T C 0.206 174.900 174.700 -0.010 0.000 1.068 308 T CA 1.175 63.273 62.100 -0.003 0.000 1.131 308 T CB -0.030 68.809 68.868 -0.048 0.000 0.871 308 T HN 0.530 nan 8.240 nan 0.000 0.479 309 E N 0.928 121.122 120.200 -0.011 0.000 2.167 309 E HA 0.229 4.579 4.350 0.000 0.000 0.284 309 E C -1.957 174.617 176.600 -0.043 0.000 1.016 309 E CA -2.271 54.109 56.400 -0.033 0.000 0.817 309 E CB 1.552 31.234 29.700 -0.031 0.000 1.080 309 E HN 0.026 nan 8.360 nan 0.000 0.397 310 P HA -0.171 nan 4.420 nan 0.000 0.215 310 P C 0.942 178.185 177.300 -0.095 0.000 1.157 310 P CA 1.968 64.983 63.100 -0.141 0.000 0.868 310 P CB 0.062 31.537 31.700 -0.376 0.000 0.788 311 T N -3.342 111.152 114.554 -0.100 0.000 2.904 311 T HA -0.135 4.215 4.350 0.000 0.000 0.267 311 T C 1.961 176.652 174.700 -0.016 0.000 1.059 311 T CA 0.810 62.878 62.100 -0.053 0.000 1.137 311 T CB -0.881 67.955 68.868 -0.053 0.000 0.879 311 T HN 0.128 nan 8.240 nan 0.000 0.467 312 Q N 0.741 120.532 119.800 -0.016 0.000 2.378 312 Q HA 0.093 4.433 4.340 0.000 0.000 0.205 312 Q C 1.278 177.290 176.000 0.020 0.000 0.954 312 Q CA -0.066 55.737 55.803 0.001 0.000 0.901 312 Q CB 0.194 28.928 28.738 -0.007 0.000 0.981 312 Q HN 0.549 nan 8.270 nan 0.000 0.483 313 R N 0.414 120.930 120.500 0.027 0.000 2.615 313 R HA 0.164 4.504 4.340 0.000 0.000 0.270 313 R C -0.039 176.302 176.300 0.069 0.000 1.081 313 R CA -0.310 55.823 56.100 0.055 0.000 1.154 313 R CB 0.582 30.927 30.300 0.074 0.000 1.063 313 R HN 0.100 nan 8.270 nan 0.000 0.519 314 M N 2.739 122.390 119.600 0.086 0.000 2.249 314 M HA 0.029 4.509 4.480 0.000 0.000 0.340 314 M C -0.339 176.027 176.300 0.111 0.000 1.166 314 M CA 0.485 55.846 55.300 0.102 0.000 1.115 314 M CB 0.734 33.410 32.600 0.126 0.000 1.606 314 M HN 0.875 nan 8.290 nan 0.000 0.448 315 T N 1.648 116.273 114.554 0.118 0.000 2.929 315 T HA 0.272 4.622 4.350 0.000 0.000 0.284 315 T C 0.820 175.604 174.700 0.140 0.000 1.014 315 T CA -0.993 61.182 62.100 0.125 0.000 1.051 315 T CB 1.212 70.151 68.868 0.118 0.000 1.028 315 T HN 0.715 nan 8.240 nan 0.000 0.485 316 I N 2.147 122.776 120.570 0.098 0.000 2.335 316 I HA -0.120 4.050 4.170 0.000 0.000 0.251 316 I C 2.520 178.733 176.117 0.160 0.000 1.129 316 I CA 2.496 63.826 61.300 0.050 0.000 1.402 316 I CB -0.527 37.385 38.000 -0.146 0.000 1.069 316 I HN 1.024 nan 8.210 nan 0.000 0.424 317 T N -2.176 112.458 114.554 0.134 0.000 2.942 317 T HA -0.092 4.258 4.350 0.000 0.000 0.265 317 T C 1.711 176.495 174.700 0.141 0.000 1.062 317 T CA 1.227 63.402 62.100 0.126 0.000 1.139 317 T CB -0.537 68.385 68.868 0.089 0.000 0.883 317 T HN 0.530 nan 8.240 nan 0.000 0.468 318 E N -0.123 120.165 120.200 0.147 0.000 2.204 318 E HA -0.041 4.309 4.350 0.000 0.000 0.195 318 E C 1.638 178.352 176.600 0.190 0.000 0.990 318 E CA 1.158 57.645 56.400 0.144 0.000 0.821 318 E CB -0.290 29.489 29.700 0.131 0.000 0.750 318 E HN 0.665 nan 8.360 nan 0.000 0.477 319 F N 0.871 120.864 119.950 0.073 0.000 2.149 319 F HA -0.115 4.412 4.527 0.000 0.000 0.294 319 F C 2.106 177.975 175.800 0.116 0.000 1.095 319 F CA 0.959 59.008 58.000 0.083 0.000 1.276 319 F CB 0.089 39.115 39.000 0.043 0.000 1.023 319 F HN -0.094 nan 8.300 nan 0.000 0.480 320 M N 0.629 120.404 119.600 0.291 0.000 2.358 320 M HA -0.152 4.328 4.480 0.000 0.000 0.264 320 M C 1.449 177.779 176.300 0.051 0.000 1.064 320 M CA 0.984 56.381 55.300 0.160 0.000 1.093 320 M CB -1.464 31.243 32.600 0.179 0.000 1.401 320 M HN 0.233 nan 8.290 nan 0.000 0.440 321 N N -0.671 118.065 118.700 0.060 0.000 2.290 321 N HA -0.078 4.662 4.740 0.000 0.000 0.179 321 N C 0.732 176.246 175.510 0.007 0.000 1.016 321 N CA 0.312 53.380 53.050 0.030 0.000 0.871 321 N CB -0.476 38.038 38.487 0.044 0.000 0.987 321 N HN 0.446 nan 8.380 nan 0.000 0.431 322 H N 2.421 121.442 119.070 -0.081 0.000 3.173 322 H HA -0.056 4.500 4.556 0.000 0.000 0.311 322 H C -1.464 173.825 175.328 -0.065 0.000 0.972 322 H CA -0.597 55.399 56.048 -0.087 0.000 1.384 322 H CB 1.241 30.902 29.762 -0.168 0.000 1.349 322 H HN 0.010 nan 8.280 nan 0.000 0.582 323 P HA -0.149 nan 4.420 nan 0.000 0.218 323 P C 1.164 178.393 177.300 -0.118 0.000 1.148 323 P CA 1.217 64.163 63.100 -0.257 0.000 0.822 323 P CB -0.171 31.361 31.700 -0.281 0.000 0.784 324 W N -0.679 120.489 121.300 -0.221 0.000 2.825 324 W HA 0.005 4.665 4.660 0.000 0.000 0.243 324 W C 1.314 177.805 176.519 -0.046 0.000 1.293 324 W CA 0.805 58.127 57.345 -0.037 0.000 1.403 324 W CB 0.014 29.551 29.460 0.129 0.000 1.134 324 W HN -0.180 nan 8.180 nan 0.000 0.666 325 I N -0.865 119.708 120.570 0.004 0.000 3.393 325 I HA -0.055 4.115 4.170 0.000 0.000 0.250 325 I C 2.208 178.248 176.117 -0.129 0.000 1.122 325 I CA 0.744 61.971 61.300 -0.122 0.000 1.484 325 I CB -1.217 36.677 38.000 -0.177 0.000 1.468 325 I HN -0.023 nan 8.210 nan 0.000 0.461 326 M N 0.897 120.443 119.600 -0.089 0.000 2.163 326 M HA -0.235 4.246 4.480 0.000 0.000 0.258 326 M C 1.162 177.407 176.300 -0.093 0.000 1.071 326 M CA 1.918 57.175 55.300 -0.071 0.000 1.093 326 M CB -0.204 32.362 32.600 -0.057 0.000 1.285 326 M HN 0.097 nan 8.290 nan 0.000 0.420 327 Q N 0.806 120.539 119.800 -0.110 0.000 2.380 327 Q HA 0.002 4.342 4.340 0.000 0.000 0.254 327 Q C 1.367 177.261 176.000 -0.177 0.000 0.927 327 Q CA 0.349 56.080 55.803 -0.119 0.000 0.950 327 Q CB -0.433 28.243 28.738 -0.104 0.000 1.206 327 Q HN 0.615 nan 8.270 nan 0.000 0.414 328 S N -0.517 115.061 115.700 -0.204 0.000 2.461 328 S HA -0.176 4.294 4.470 0.000 0.000 0.246 328 S C 1.749 176.194 174.600 -0.259 0.000 1.007 328 S CA 1.934 59.955 58.200 -0.299 0.000 0.976 328 S CB 0.230 63.286 63.200 -0.240 0.000 0.763 328 S HN 0.528 nan 8.310 nan 0.000 0.508 329 T N 0.436 114.886 114.554 -0.174 0.000 3.034 329 T HA 0.156 4.506 4.350 0.000 0.000 0.248 329 T C 1.291 175.921 174.700 -0.115 0.000 1.040 329 T CA 0.643 62.664 62.100 -0.132 0.000 1.107 329 T CB -0.129 68.683 68.868 -0.092 0.000 0.932 329 T HN 0.703 nan 8.240 nan 0.000 0.474 330 K N 1.281 121.615 120.400 -0.110 0.000 2.504 330 K HA 0.318 4.638 4.320 0.000 0.000 0.199 330 K C -0.054 176.488 176.600 -0.096 0.000 1.028 330 K CA -0.220 56.015 56.287 -0.087 0.000 1.164 330 K CB 0.062 32.521 32.500 -0.068 0.000 0.877 330 K HN 0.128 nan 8.250 nan 0.000 0.508 331 V N 3.865 123.690 119.914 -0.148 0.000 2.572 331 V HA 0.087 4.207 4.120 0.000 0.000 0.291 331 V C -1.918 174.121 176.094 -0.092 0.000 1.039 331 V CA -1.686 60.514 62.300 -0.166 0.000 1.055 331 V CB 0.358 31.951 31.823 -0.382 0.000 0.969 331 V HN 0.316 nan 8.190 nan 0.000 0.482 332 P HA -0.098 nan 4.420 nan 0.000 0.263 332 P C 0.035 177.318 177.300 -0.029 0.000 1.162 332 P CA 0.573 63.671 63.100 -0.003 0.000 0.758 332 P CB 0.398 32.126 31.700 0.046 0.000 0.773 333 Q N 1.344 121.118 119.800 -0.043 0.000 2.247 333 Q HA 0.023 4.363 4.340 0.000 0.000 0.204 333 Q C 0.383 176.342 176.000 -0.069 0.000 0.872 333 Q CA -0.093 55.670 55.803 -0.065 0.000 0.951 333 Q CB 0.142 28.844 28.738 -0.061 0.000 1.099 333 Q HN 0.483 nan 8.270 nan 0.000 0.501 334 T N 2.457 116.978 114.554 -0.054 0.000 2.923 334 T HA 0.025 4.375 4.350 0.000 0.000 0.309 334 T C -2.274 172.367 174.700 -0.099 0.000 1.059 334 T CA -1.133 60.930 62.100 -0.062 0.000 1.133 334 T CB 0.561 69.402 68.868 -0.045 0.000 1.053 334 T HN 0.218 nan 8.240 nan 0.000 0.530 335 P HA 0.385 nan 4.420 nan 0.000 0.273 335 P C -0.930 176.294 177.300 -0.126 0.000 1.250 335 P CA -0.418 62.613 63.100 -0.115 0.000 0.793 335 P CB 0.601 32.243 31.700 -0.096 0.000 1.011 336 L N 0.112 121.268 121.223 -0.112 0.000 2.393 336 L HA 0.350 4.690 4.340 0.000 0.000 0.260 336 L C 1.532 178.421 176.870 0.032 0.000 1.002 336 L CA -0.592 54.216 54.840 -0.052 0.000 0.818 336 L CB 1.637 43.612 42.059 -0.140 0.000 1.369 336 L HN 0.423 nan 8.230 nan 0.000 0.412 337 H N -0.141 118.890 119.070 -0.065 0.000 2.556 337 H HA -0.029 4.527 4.556 0.000 0.000 0.268 337 H C 0.814 176.158 175.328 0.027 0.000 0.996 337 H CA 0.702 56.740 56.048 -0.016 0.000 1.157 337 H CB 0.108 29.854 29.762 -0.026 0.000 1.355 337 H HN 0.733 nan 8.280 nan 0.000 0.597 338 T N 0.885 115.552 114.554 0.188 0.000 2.607 338 T HA -0.227 4.123 4.350 0.000 0.000 0.267 338 T C 2.482 177.236 174.700 0.088 0.000 1.049 338 T CA 2.007 64.210 62.100 0.172 0.000 1.162 338 T CB -0.403 68.676 68.868 0.350 0.000 0.863 338 T HN 0.532 nan 8.240 nan 0.000 0.424 339 S N 1.592 117.332 115.700 0.067 0.000 2.387 339 S HA -0.197 4.273 4.470 0.000 0.000 0.230 339 S C 2.031 176.623 174.600 -0.013 0.000 1.035 339 S CA 1.247 59.429 58.200 -0.030 0.000 1.014 339 S CB -0.407 62.778 63.200 -0.025 0.000 0.836 339 S HN 0.402 nan 8.310 nan 0.000 0.466 340 R N 0.621 121.137 120.500 0.027 0.000 2.055 340 R HA 0.065 4.406 4.340 0.000 0.000 0.226 340 R C 2.323 178.647 176.300 0.039 0.000 1.135 340 R CA 1.298 57.414 56.100 0.027 0.000 0.959 340 R CB -0.519 29.804 30.300 0.039 0.000 0.854 340 R HN 0.359 nan 8.270 nan 0.000 0.431 341 V N 1.689 121.648 119.914 0.075 0.000 2.332 341 V HA -0.286 3.834 4.120 0.000 0.000 0.248 341 V C 2.371 178.498 176.094 0.055 0.000 1.055 341 V CA 1.734 64.087 62.300 0.088 0.000 1.038 341 V CB -0.480 31.436 31.823 0.155 0.000 0.651 341 V HN 0.338 nan 8.190 nan 0.000 0.450 342 L N -0.745 120.484 121.223 0.009 0.000 2.042 342 L HA -0.234 4.106 4.340 0.000 0.000 0.210 342 L C 2.615 179.445 176.870 -0.067 0.000 1.076 342 L CA 1.682 56.474 54.840 -0.079 0.000 0.749 342 L CB -0.493 41.452 42.059 -0.191 0.000 0.893 342 L HN 0.253 nan 8.230 nan 0.000 0.432 343 K N 0.321 120.694 120.400 -0.045 0.000 2.000 343 K HA -0.265 4.055 4.320 0.000 0.000 0.218 343 K C 1.645 178.247 176.600 0.003 0.000 1.053 343 K CA 1.773 58.045 56.287 -0.026 0.000 0.946 343 K CB -0.376 32.114 32.500 -0.016 0.000 0.723 343 K HN 0.202 nan 8.250 nan 0.000 0.446 344 E N 0.067 120.279 120.200 0.019 0.000 2.520 344 E HA -0.288 4.062 4.350 0.000 0.000 0.248 344 E C -0.252 176.370 176.600 0.037 0.000 0.958 344 E CA 2.276 58.695 56.400 0.031 0.000 1.105 344 E CB -0.259 29.466 29.700 0.041 0.000 1.086 344 E HN 0.280 nan 8.360 nan 0.000 0.523 345 D N -1.418 119.015 120.400 0.055 0.000 2.344 345 D HA 0.159 4.799 4.640 0.000 0.000 0.239 345 D C -0.019 176.337 176.300 0.094 0.000 1.064 345 D CA -0.313 53.726 54.000 0.066 0.000 0.829 345 D CB 1.232 42.072 40.800 0.067 0.000 1.129 345 D HN 0.024 nan 8.370 nan 0.000 0.506 346 K N 1.853 122.304 120.400 0.084 0.000 1.984 346 K HA -0.074 4.246 4.320 0.000 0.000 0.209 346 K C 1.516 178.214 176.600 0.162 0.000 1.046 346 K CA 1.081 57.433 56.287 0.108 0.000 0.934 346 K CB -0.127 32.420 32.500 0.079 0.000 0.717 346 K HN 0.473 nan 8.250 nan 0.000 0.438 347 E N 0.501 120.774 120.200 0.122 0.000 2.265 347 E HA -0.171 4.179 4.350 0.000 0.000 0.196 347 E C 2.019 178.695 176.600 0.126 0.000 0.996 347 E CA 0.775 57.245 56.400 0.116 0.000 0.832 347 E CB 0.085 29.833 29.700 0.080 0.000 0.756 347 E HN 0.166 nan 8.360 nan 0.000 0.491 348 R N 0.005 120.588 120.500 0.139 0.000 2.096 348 R HA -0.168 4.173 4.340 0.000 0.000 0.235 348 R C 2.152 178.566 176.300 0.190 0.000 1.127 348 R CA 1.435 57.619 56.100 0.140 0.000 0.968 348 R CB -0.498 29.882 30.300 0.133 0.000 0.861 348 R HN 0.468 nan 8.270 nan 0.000 0.440 349 W N 1.910 123.230 121.300 0.032 0.000 2.333 349 W HA -0.225 4.435 4.660 0.000 0.000 0.316 349 W C 1.279 177.816 176.519 0.029 0.000 1.215 349 W CA 1.226 58.581 57.345 0.017 0.000 1.278 349 W CB -0.074 29.392 29.460 0.009 0.000 1.154 349 W HN 0.106 nan 8.180 nan 0.000 0.486 350 E N 0.722 120.975 120.200 0.089 0.000 2.187 350 E HA -0.237 4.113 4.350 0.000 0.000 0.199 350 E C 1.414 177.960 176.600 -0.090 0.000 1.004 350 E CA 1.812 58.194 56.400 -0.030 0.000 0.813 350 E CB -0.688 29.048 29.700 0.060 0.000 0.736 350 E HN 0.422 nan 8.360 nan 0.000 0.468 351 D N -0.578 119.795 120.400 -0.045 0.000 2.213 351 D HA -0.038 4.602 4.640 0.000 0.000 0.205 351 D C 2.078 178.341 176.300 -0.062 0.000 0.961 351 D CA 0.270 54.249 54.000 -0.034 0.000 0.853 351 D CB -0.054 40.758 40.800 0.021 0.000 0.967 351 D HN 0.011 nan 8.370 nan 0.000 0.496 352 V N 1.273 121.115 119.914 -0.121 0.000 2.332 352 V HA -0.267 3.853 4.120 0.000 0.000 0.248 352 V C 2.206 178.162 176.094 -0.229 0.000 1.055 352 V CA 1.710 63.924 62.300 -0.145 0.000 1.038 352 V CB -0.330 31.249 31.823 -0.406 0.000 0.651 352 V HN 0.168 nan 8.190 nan 0.000 0.450 353 K N -0.425 119.712 120.400 -0.439 0.000 2.103 353 K HA -0.138 4.182 4.320 0.000 0.000 0.204 353 K C 2.192 178.702 176.600 -0.150 0.000 1.052 353 K CA 1.256 57.335 56.287 -0.346 0.000 0.945 353 K CB -0.134 32.132 32.500 -0.389 0.000 0.722 353 K HN 0.483 nan 8.250 nan 0.000 0.443 354 E N 0.542 120.669 120.200 -0.122 0.000 2.106 354 E HA -0.200 4.150 4.350 0.000 0.000 0.192 354 E C 1.858 178.402 176.600 -0.093 0.000 0.984 354 E CA 1.009 57.361 56.400 -0.080 0.000 0.806 354 E CB 0.231 29.893 29.700 -0.062 0.000 0.750 354 E HN 0.164 nan 8.360 nan 0.000 0.458 355 E N 0.430 120.558 120.200 -0.119 0.000 2.170 355 E HA -0.144 4.206 4.350 0.000 0.000 0.191 355 E C 1.884 178.332 176.600 -0.254 0.000 0.981 355 E CA 0.718 56.977 56.400 -0.235 0.000 0.830 355 E CB -0.084 29.393 29.700 -0.371 0.000 0.775 355 E HN 0.156 nan 8.360 nan 0.000 0.470 356 M N -0.279 119.295 119.600 -0.044 0.000 2.149 356 M HA -0.126 4.354 4.480 0.000 0.000 0.261 356 M C 1.876 178.225 176.300 0.080 0.000 1.064 356 M CA 1.993 57.398 55.300 0.176 0.000 1.102 356 M CB -0.583 32.145 32.600 0.213 0.000 1.369 356 M HN 0.017 nan 8.290 nan 0.000 0.408 357 T N -0.575 113.975 114.554 -0.006 0.000 2.867 357 T HA -0.076 4.274 4.350 0.000 0.000 0.268 357 T C 1.943 176.596 174.700 -0.079 0.000 1.057 357 T CA 1.580 63.661 62.100 -0.031 0.000 1.136 357 T CB -0.286 68.565 68.868 -0.029 0.000 0.874 357 T HN 0.586 nan 8.240 nan 0.000 0.466 358 S N 0.543 116.182 115.700 -0.102 0.000 2.395 358 S HA 0.130 4.600 4.470 0.000 0.000 0.225 358 S C 2.371 176.875 174.600 -0.161 0.000 1.027 358 S CA 0.952 59.076 58.200 -0.127 0.000 0.965 358 S CB -0.347 62.774 63.200 -0.132 0.000 0.812 358 S HN 0.475 nan 8.310 nan 0.000 0.482 359 A N 1.586 124.305 122.820 -0.170 0.000 1.902 359 A HA 0.096 4.416 4.320 0.000 0.000 0.217 359 A C 2.157 179.563 177.584 -0.296 0.000 1.181 359 A CA 1.175 53.079 52.037 -0.222 0.000 0.623 359 A CB -0.838 18.084 19.000 -0.129 0.000 0.818 359 A HN 0.559 nan 8.150 nan 0.000 0.443 360 L N -0.874 120.252 121.223 -0.163 0.000 2.191 360 L HA -0.210 4.130 4.340 0.000 0.000 0.212 360 L C 2.944 179.668 176.870 -0.243 0.000 1.103 360 L CA 0.928 55.664 54.840 -0.174 0.000 0.769 360 L CB -0.339 41.684 42.059 -0.061 0.000 0.908 360 L HN 0.485 nan 8.230 nan 0.000 0.438 361 A N -1.461 121.221 122.820 -0.230 0.000 1.970 361 A HA -0.174 4.146 4.320 0.000 0.000 0.216 361 A C 2.368 179.820 177.584 -0.219 0.000 1.170 361 A CA 1.912 53.812 52.037 -0.228 0.000 0.645 361 A CB -0.482 18.414 19.000 -0.174 0.000 0.816 361 A HN 0.365 nan 8.150 nan 0.000 0.447 362 T N -1.512 112.902 114.554 -0.233 0.000 3.009 362 T HA 0.042 4.392 4.350 0.000 0.000 0.258 362 T C 1.784 176.316 174.700 -0.280 0.000 1.063 362 T CA 0.973 62.928 62.100 -0.241 0.000 1.139 362 T CB -0.361 68.374 68.868 -0.221 0.000 0.890 362 T HN 0.323 nan 8.240 nan 0.000 0.471 363 M N 1.477 120.887 119.600 -0.316 0.000 2.460 363 M HA 0.087 4.567 4.480 0.000 0.000 0.263 363 M C 1.009 177.203 176.300 -0.176 0.000 1.071 363 M CA 0.744 55.869 55.300 -0.292 0.000 1.096 363 M CB -0.266 32.048 32.600 -0.476 0.000 1.408 363 M HN 0.361 nan 8.290 nan 0.000 0.463 364 R N -0.436 119.939 120.500 -0.208 0.000 2.854 364 R HA 0.637 4.977 4.340 0.000 0.000 0.271 364 R C -1.081 175.071 176.300 -0.246 0.000 0.996 364 R CA -0.844 55.166 56.100 -0.151 0.000 0.961 364 R CB 1.569 31.814 30.300 -0.093 0.000 1.182 364 R HN -0.181 nan 8.270 nan 0.000 0.479 365 V N 1.929 121.689 119.914 -0.256 0.000 2.406 365 V HA 0.074 4.194 4.120 0.000 0.000 0.272 365 V C -0.179 175.676 176.094 -0.399 0.000 1.043 365 V CA -0.398 61.626 62.300 -0.461 0.000 0.915 365 V CB 1.131 32.513 31.823 -0.735 0.000 0.988 365 V HN 0.724 nan 8.190 nan 0.000 0.466 366 D N 3.822 124.047 120.400 -0.290 0.000 2.374 366 D HA 0.131 4.771 4.640 0.000 0.000 0.240 366 D C 0.403 176.593 176.300 -0.184 0.000 1.229 366 D CA -0.036 53.891 54.000 -0.122 0.000 0.895 366 D CB 0.609 41.373 40.800 -0.060 0.000 1.046 366 D HN 0.542 nan 8.370 nan 0.000 0.498 367 Y N 1.537 121.843 120.300 0.009 0.000 2.578 367 Y HA 0.016 4.566 4.550 0.000 0.000 0.297 367 Y C 1.305 177.207 175.900 0.003 0.000 1.176 367 Y CA 0.247 58.350 58.100 0.004 0.000 1.315 367 Y CB 0.386 38.854 38.460 0.013 0.000 1.031 367 Y HN 0.307 nan 8.280 nan 0.000 0.524 368 E N 0.419 120.685 120.200 0.111 0.000 2.336 368 E HA 0.129 4.479 4.350 0.000 0.000 0.214 368 E C -0.274 176.343 176.600 0.027 0.000 1.144 368 E CA 0.028 56.469 56.400 0.069 0.000 1.294 368 E CB -0.084 29.652 29.700 0.061 0.000 1.263 368 E HN 0.358 nan 8.360 nan 0.000 0.439 369 Q N 0.014 119.818 119.800 0.008 0.000 2.351 369 Q HA 0.450 4.790 4.340 0.000 0.000 0.273 369 Q C -0.068 175.925 176.000 -0.013 0.000 1.077 369 Q CA -1.311 54.482 55.803 -0.016 0.000 0.843 369 Q CB 2.235 30.944 28.738 -0.049 0.000 1.367 369 Q HN 0.238 nan 8.270 nan 0.000 0.449 370 I N -1.915 118.645 120.570 -0.016 0.000 2.720 370 I HA 0.276 4.446 4.170 0.000 0.000 0.287 370 I C -0.272 175.834 176.117 -0.018 0.000 1.090 370 I CA -0.078 61.215 61.300 -0.012 0.000 1.384 370 I CB 0.403 38.396 38.000 -0.013 0.000 1.420 370 I HN 0.220 nan 8.210 nan 0.000 0.575 371 K N 4.965 125.357 120.400 -0.013 0.000 2.095 371 K HA 0.574 4.894 4.320 0.000 0.000 0.252 371 K C -0.651 175.940 176.600 -0.016 0.000 0.977 371 K CA -0.808 55.470 56.287 -0.016 0.000 0.900 371 K CB 1.613 34.108 32.500 -0.008 0.000 1.060 371 K HN 0.574 nan 8.250 nan 0.000 0.449 372 I N 2.367 122.926 120.570 -0.018 0.000 2.428 372 I HA 0.096 4.267 4.170 0.000 0.000 0.289 372 I C 0.569 176.679 176.117 -0.013 0.000 1.019 372 I CA -0.409 60.881 61.300 -0.017 0.000 1.351 372 I CB 0.843 38.831 38.000 -0.020 0.000 1.412 372 I HN 0.371 nan 8.210 nan 0.000 0.513 373 K N 4.255 124.649 120.400 -0.011 0.000 2.397 373 K HA 0.039 4.359 4.320 0.000 0.000 0.265 373 K C 0.127 176.722 176.600 -0.009 0.000 0.982 373 K CA -0.083 56.199 56.287 -0.009 0.000 0.931 373 K CB 0.358 32.854 32.500 -0.008 0.000 0.943 373 K HN 0.398 nan 8.250 nan 0.000 0.501 374 K N 1.275 121.671 120.400 -0.007 0.000 2.469 374 K HA -0.092 4.228 4.320 0.000 0.000 0.274 374 K C 1.227 177.822 176.600 -0.008 0.000 0.983 374 K CA -0.008 56.275 56.287 -0.007 0.000 0.974 374 K CB 0.332 32.828 32.500 -0.006 0.000 0.913 374 K HN 0.426 nan 8.250 nan 0.000 0.493 375 I N 3.366 123.931 120.570 -0.009 0.000 2.208 375 I HA -0.283 3.887 4.170 0.000 0.000 0.245 375 I C 1.952 178.065 176.117 -0.008 0.000 1.097 375 I CA 1.682 62.977 61.300 -0.009 0.000 1.363 375 I CB -0.206 37.788 38.000 -0.010 0.000 1.051 375 I HN 0.787 nan 8.210 nan 0.000 0.413 376 E N -0.204 119.992 120.200 -0.007 0.000 2.153 376 E HA -0.276 4.074 4.350 0.000 0.000 0.194 376 E C 1.324 177.920 176.600 -0.006 0.000 0.988 376 E CA 1.838 58.235 56.400 -0.006 0.000 0.811 376 E CB -0.993 28.703 29.700 -0.006 0.000 0.746 376 E HN 0.569 nan 8.360 nan 0.000 0.466 377 D N 1.305 121.701 120.400 -0.006 0.000 2.378 377 D HA 0.124 4.764 4.640 0.000 0.000 0.227 377 D C 0.205 176.501 176.300 -0.006 0.000 1.012 377 D CA 0.706 54.703 54.000 -0.005 0.000 0.905 377 D CB 0.199 40.996 40.800 -0.005 0.000 0.895 377 D HN 0.308 nan 8.370 nan 0.000 0.532 378 A N -0.200 122.616 122.820 -0.007 0.000 2.295 378 A HA 0.715 5.035 4.320 0.000 0.000 0.318 378 A C -0.028 177.551 177.584 -0.007 0.000 1.134 378 A CA -0.408 51.625 52.037 -0.008 0.000 0.827 378 A CB 1.219 20.213 19.000 -0.009 0.000 1.136 378 A HN 0.021 nan 8.150 nan 0.000 0.493 379 S N 0.308 116.004 115.700 -0.007 0.000 2.536 379 S HA 0.689 5.159 4.470 0.000 0.000 0.271 379 S C -0.939 173.656 174.600 -0.008 0.000 1.134 379 S CA -0.738 57.457 58.200 -0.007 0.000 0.897 379 S CB 1.675 64.871 63.200 -0.006 0.000 1.094 379 S HN 1.143 nan 8.310 nan 0.000 0.473 380 N N 0.810 119.505 118.700 -0.008 0.000 3.227 380 N HA 0.491 5.231 4.740 0.000 0.000 0.241 380 N C -3.070 172.435 175.510 -0.008 0.000 1.480 380 N CA -1.296 51.749 53.050 -0.008 0.000 0.886 380 N CB 0.260 38.742 38.487 -0.009 0.000 1.406 380 N HN 0.145 nan 8.380 nan 0.000 0.514 381 P HA -0.146 nan 4.420 nan 0.000 0.212 381 P C 1.569 178.864 177.300 -0.008 0.000 1.178 381 P CA 0.999 64.094 63.100 -0.007 0.000 0.915 381 P CB 0.053 31.748 31.700 -0.008 0.000 0.788 382 L N -0.732 120.486 121.223 -0.009 0.000 2.012 382 L HA -0.145 4.195 4.340 0.000 0.000 0.210 382 L C 2.108 178.973 176.870 -0.009 0.000 1.073 382 L CA 1.870 56.705 54.840 -0.009 0.000 0.748 382 L CB -1.759 40.294 42.059 -0.010 0.000 0.891 382 L HN -0.129 nan 8.230 nan 0.000 0.431 383 L N -1.051 120.166 121.223 -0.009 0.000 2.191 383 L HA -0.135 4.205 4.340 0.000 0.000 0.212 383 L C 2.087 178.952 176.870 -0.008 0.000 1.103 383 L CA 1.616 56.451 54.840 -0.009 0.000 0.769 383 L CB -0.685 41.369 42.059 -0.009 0.000 0.908 383 L HN 0.360 nan 8.230 nan 0.000 0.438 384 L N -1.437 119.782 121.223 -0.007 0.000 2.416 384 L HA 0.014 4.354 4.340 0.000 0.000 0.216 384 L C 2.277 179.143 176.870 -0.006 0.000 1.098 384 L CA 1.038 55.874 54.840 -0.006 0.000 0.840 384 L CB -0.376 41.680 42.059 -0.006 0.000 0.981 384 L HN 0.177 nan 8.230 nan 0.000 0.462 385 K N -1.123 119.273 120.400 -0.007 0.000 2.031 385 K HA -0.098 4.222 4.320 0.000 0.000 0.205 385 K C 2.184 178.780 176.600 -0.006 0.000 1.049 385 K CA 0.870 57.153 56.287 -0.006 0.000 0.939 385 K CB -0.016 32.480 32.500 -0.007 0.000 0.717 385 K HN -0.021 nan 8.250 nan 0.000 0.438 386 R N 1.122 121.618 120.500 -0.007 0.000 2.057 386 R HA 0.058 4.398 4.340 0.000 0.000 0.229 386 R C 2.140 178.436 176.300 -0.007 0.000 1.136 386 R CA 1.328 57.423 56.100 -0.007 0.000 0.952 386 R CB -0.319 29.976 30.300 -0.008 0.000 0.848 386 R HN 0.076 nan 8.270 nan 0.000 0.430 387 R N 0.256 120.752 120.500 -0.007 0.000 2.117 387 R HA -0.184 4.156 4.340 0.000 0.000 0.243 387 R C 2.125 178.422 176.300 -0.006 0.000 1.143 387 R CA 1.830 57.926 56.100 -0.006 0.000 0.968 387 R CB -0.237 30.059 30.300 -0.006 0.000 0.863 387 R HN 0.161 nan 8.270 nan 0.000 0.444 388 K N 1.584 121.980 120.400 -0.006 0.000 2.001 388 K HA -0.242 4.078 4.320 0.000 0.000 0.214 388 K C 1.888 178.485 176.600 -0.005 0.000 1.050 388 K CA 2.184 58.468 56.287 -0.005 0.000 0.934 388 K CB -0.092 32.404 32.500 -0.005 0.000 0.718 388 K HN 0.046 nan 8.250 nan 0.000 0.443 389 K N -0.213 120.183 120.400 -0.005 0.000 2.525 389 K HA 0.104 4.424 4.320 0.000 0.000 0.192 389 K C 0.092 176.689 176.600 -0.005 0.000 1.029 389 K CA 0.307 56.591 56.287 -0.005 0.000 1.029 389 K CB 0.271 32.768 32.500 -0.005 0.000 0.814 389 K HN 0.214 nan 8.250 nan 0.000 0.503 390 A N 0.000 122.817 122.820 -0.005 0.000 2.254 390 A HA 0.000 4.320 4.320 0.000 0.000 0.244 390 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 390 A CB 0.000 18.997 19.000 -0.006 0.000 0.831 390 A HN 0.000 nan 8.150 nan 0.000 0.486