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 3ec1_1_A DATA FIRST_RESID 59 DATA SEQUENCE DDFLSMLHRI GESKALVVNI VDIFDFNGSF IPGLPRFAAD NPILLVGNKA DATA SEQUENCE DLLPRSVKYP KLLRWMRRMA EELGLCPVDV CLVSAAKGIG MAKVMEAINR DATA SEQUENCE YREGGDVYVV GCTNVGKSTF INRIIEEATG KGNVITTSYF PGTTLDMIEI DATA SEQUENCE PLESGATLYD TPGIINHHQM AHFVDARDLK IITPKREIHP RVYQLNEGQT DATA SEQUENCE LFFGGLARLD YIKGGRRSFV CYMANELTVH RTKLEKADSL YANQLGELLS DATA SEQUENCE PPSKRYAAEF PPLVPRSLSV KERKTDIVFS GLGWVTCNDP GAQLVVHAPK DATA SEQUENCE GVDVFIRQSL I 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 59 D HA 0.000 nan 4.640 nan 0.000 0.175 59 D C 0.000 176.275 176.300 -0.041 0.000 2.045 59 D CA 0.000 53.997 54.000 -0.005 0.000 0.868 59 D CB 0.000 40.788 40.800 -0.019 0.000 0.688 60 D N 0.026 120.392 120.400 -0.057 0.000 2.194 60 D HA 0.112 4.772 4.640 0.034 0.000 0.204 60 D C 1.438 177.593 176.300 -0.241 0.000 0.964 60 D CA 0.694 54.592 54.000 -0.169 0.000 0.846 60 D CB -0.250 40.401 40.800 -0.247 0.000 0.962 60 D HN 0.174 nan 8.370 nan 0.000 0.490 61 F N 0.068 119.904 119.950 -0.192 0.000 2.234 61 F HA -0.049 4.498 4.527 0.033 0.000 0.299 61 F C 2.131 177.740 175.800 -0.320 0.000 1.087 61 F CA 0.476 58.327 58.000 -0.248 0.000 1.340 61 F CB -0.099 38.781 39.000 -0.200 0.000 1.031 61 F HN -0.045 nan 8.300 nan 0.000 0.500 62 L N -0.416 120.740 121.223 -0.112 0.000 2.027 62 L HA -0.223 4.137 4.340 0.034 0.000 0.206 62 L C 2.681 179.334 176.870 -0.362 0.000 1.074 62 L CA 1.715 56.367 54.840 -0.313 0.000 0.745 62 L CB -0.960 40.998 42.059 -0.168 0.000 0.898 62 L HN 0.143 nan 8.230 nan 0.000 0.433 63 S N -0.623 114.953 115.700 -0.206 0.000 2.382 63 S HA -0.301 4.189 4.470 0.034 0.000 0.228 63 S C 2.026 176.551 174.600 -0.125 0.000 1.027 63 S CA 1.543 59.665 58.200 -0.130 0.000 0.991 63 S CB -0.658 62.492 63.200 -0.084 0.000 0.823 63 S HN 0.423 nan 8.310 nan 0.000 0.469 64 M N 1.100 120.535 119.600 -0.275 0.000 2.067 64 M HA 0.028 4.529 4.480 0.034 0.000 0.260 64 M C 2.166 178.207 176.300 -0.432 0.000 1.069 64 M CA 1.555 56.535 55.300 -0.533 0.000 1.117 64 M CB -0.321 31.766 32.600 -0.855 0.000 1.334 64 M HN 0.336 nan 8.290 nan 0.000 0.407 65 L N -0.746 120.225 121.223 -0.421 0.000 2.131 65 L HA -0.274 4.086 4.340 0.034 0.000 0.210 65 L C 2.831 179.464 176.870 -0.394 0.000 1.092 65 L CA 1.275 55.857 54.840 -0.431 0.000 0.759 65 L CB -0.979 40.747 42.059 -0.555 0.000 0.903 65 L HN 0.533 nan 8.230 nan 0.000 0.435 66 H N 0.261 119.024 119.070 -0.512 0.000 2.363 66 H HA -0.153 4.424 4.556 0.035 0.000 0.301 66 H C 2.380 177.674 175.328 -0.057 0.000 1.074 66 H CA 1.493 57.433 56.048 -0.181 0.000 1.354 66 H CB 0.209 29.909 29.762 -0.104 0.000 1.397 66 H HN 0.213 nan 8.280 nan 0.000 0.516 67 R N 0.734 121.247 120.500 0.022 0.000 2.081 67 R HA -0.116 4.244 4.340 0.034 0.000 0.235 67 R C 2.614 178.864 176.300 -0.083 0.000 1.131 67 R CA 1.570 57.699 56.100 0.049 0.000 0.960 67 R CB -0.305 30.135 30.300 0.233 0.000 0.856 67 R HN 0.435 nan 8.270 nan 0.000 0.436 68 I N -1.083 119.375 120.570 -0.186 0.000 2.830 68 I HA 0.050 4.240 4.170 0.034 0.000 0.263 68 I C 1.760 177.684 176.117 -0.321 0.000 1.230 68 I CA 1.677 62.681 61.300 -0.493 0.000 1.480 68 I CB -0.290 37.207 38.000 -0.839 0.000 1.095 68 I HN 0.082 nan 8.210 nan 0.000 0.455 69 G N 0.449 109.119 108.800 -0.217 0.000 2.403 69 G HA2 -0.125 3.856 3.960 0.034 0.000 0.216 69 G HA3 -0.125 3.856 3.960 0.034 0.000 0.216 69 G C 1.465 176.275 174.900 -0.149 0.000 1.154 69 G CA 0.469 45.480 45.100 -0.149 0.000 0.784 69 G HN 0.460 nan 8.290 nan 0.000 0.538 70 E N 1.503 121.590 120.200 -0.188 0.000 2.110 70 E HA -0.152 4.219 4.350 0.034 0.000 0.193 70 E C 2.951 179.516 176.600 -0.058 0.000 0.988 70 E CA 1.428 57.753 56.400 -0.125 0.000 0.804 70 E CB -0.416 29.221 29.700 -0.105 0.000 0.745 70 E HN 0.580 nan 8.360 nan 0.000 0.458 71 S N 0.649 116.316 115.700 -0.055 0.000 2.419 71 S HA -0.141 4.350 4.470 0.034 0.000 0.233 71 S C 1.130 175.748 174.600 0.030 0.000 1.016 71 S CA 1.148 59.354 58.200 0.011 0.000 0.974 71 S CB -0.167 63.069 63.200 0.060 0.000 0.786 71 S HN 0.217 nan 8.310 nan 0.000 0.492 72 K N -0.205 120.195 120.400 0.000 0.000 3.472 72 K HA -0.174 4.167 4.320 0.034 0.000 0.315 72 K C 0.374 177.010 176.600 0.061 0.000 1.320 72 K CA 0.433 56.732 56.287 0.019 0.000 0.962 72 K CB -2.323 30.191 32.500 0.023 0.000 1.251 72 K HN 0.694 nan 8.250 nan 0.000 0.443 73 A N 1.115 123.997 122.820 0.104 0.000 2.366 73 A HA 0.331 4.671 4.320 0.034 0.000 0.249 73 A C 0.462 178.152 177.584 0.176 0.000 1.084 73 A CA -0.410 51.736 52.037 0.183 0.000 0.794 73 A CB 0.394 19.599 19.000 0.342 0.000 1.034 73 A HN 0.290 nan 8.150 nan 0.000 0.491 74 L N 1.909 123.243 121.223 0.186 0.000 2.540 74 L HA 0.206 4.566 4.340 0.034 0.000 0.276 74 L C -0.783 176.208 176.870 0.203 0.000 1.212 74 L CA 0.298 55.237 54.840 0.165 0.000 0.893 74 L CB 0.437 42.598 42.059 0.171 0.000 1.138 74 L HN 0.435 nan 8.230 nan 0.000 0.491 75 V N 6.115 126.113 119.914 0.141 0.000 2.417 75 V HA 0.265 4.406 4.120 0.034 0.000 0.291 75 V C 0.016 176.172 176.094 0.103 0.000 1.024 75 V CA -0.632 61.752 62.300 0.141 0.000 0.861 75 V CB 1.918 33.786 31.823 0.075 0.000 0.985 75 V HN 0.505 nan 8.190 nan 0.000 0.436 76 V N 4.771 124.758 119.914 0.121 0.000 2.333 76 V HA 0.362 4.502 4.120 0.034 0.000 0.274 76 V C 0.028 176.129 176.094 0.011 0.000 1.028 76 V CA -0.509 61.833 62.300 0.070 0.000 0.851 76 V CB 1.311 33.207 31.823 0.121 0.000 1.000 76 V HN 0.874 nan 8.190 nan 0.000 0.456 77 N N 5.075 123.753 118.700 -0.036 0.000 2.444 77 N HA 0.399 5.160 4.740 0.034 0.000 0.262 77 N C -0.826 174.598 175.510 -0.144 0.000 0.974 77 N CA -0.405 52.604 53.050 -0.069 0.000 0.933 77 N CB 1.350 39.809 38.487 -0.047 0.000 1.137 77 N HN 0.759 nan 8.380 nan 0.000 0.498 78 I N 4.282 124.741 120.570 -0.185 0.000 2.359 78 I HA 0.547 4.738 4.170 0.034 0.000 0.294 78 I C -0.639 175.357 176.117 -0.201 0.000 0.987 78 I CA -0.687 60.463 61.300 -0.250 0.000 1.225 78 I CB 0.849 38.622 38.000 -0.379 0.000 1.366 78 I HN 0.337 nan 8.210 nan 0.000 0.466 79 V N 3.388 123.162 119.914 -0.234 0.000 3.074 79 V HA 0.587 4.727 4.120 0.034 0.000 0.314 79 V C -0.870 175.129 176.094 -0.158 0.000 1.117 79 V CA -0.799 61.346 62.300 -0.258 0.000 1.014 79 V CB 1.769 33.244 31.823 -0.581 0.000 1.057 79 V HN 0.763 nan 8.190 nan 0.000 0.438 80 D N 1.445 121.800 120.400 -0.076 0.000 2.280 80 D HA 0.320 4.981 4.640 0.034 0.000 0.243 80 D C 1.251 177.606 176.300 0.093 0.000 1.129 80 D CA -0.296 53.739 54.000 0.060 0.000 0.848 80 D CB 1.478 42.358 40.800 0.132 0.000 1.107 80 D HN 0.766 nan 8.370 nan 0.000 0.471 81 I N 0.466 121.082 120.570 0.076 0.000 2.756 81 I HA -0.069 4.121 4.170 0.034 0.000 0.262 81 I C 0.776 176.888 176.117 -0.007 0.000 1.225 81 I CA 0.767 62.095 61.300 0.047 0.000 1.472 81 I CB -0.314 37.601 38.000 -0.142 0.000 1.094 81 I HN 0.117 nan 8.210 nan 0.000 0.454 82 F N 0.901 121.011 119.950 0.267 0.000 2.754 82 F HA 0.197 4.751 4.527 0.044 0.000 0.297 82 F C 0.721 176.693 175.800 0.286 0.000 1.122 82 F CA 0.224 58.390 58.000 0.276 0.000 1.400 82 F CB 0.276 39.409 39.000 0.221 0.000 1.117 82 F HN 0.105 nan 8.300 nan 0.000 0.587 83 D N -1.000 119.647 120.400 0.412 0.000 2.968 83 D HA 0.028 4.688 4.640 0.034 0.000 0.301 83 D C 0.693 177.204 176.300 0.352 0.000 1.226 83 D CA -0.252 53.968 54.000 0.366 0.000 0.746 83 D CB -0.395 40.576 40.800 0.285 0.000 1.278 83 D HN 0.024 nan 8.370 nan 0.000 0.544 84 F N 1.678 121.795 119.950 0.278 0.000 2.134 84 F HA -0.078 4.457 4.527 0.014 0.000 0.299 84 F C 1.820 177.742 175.800 0.204 0.000 1.097 84 F CA 1.441 59.560 58.000 0.199 0.000 1.264 84 F CB 0.065 39.161 39.000 0.161 0.000 1.001 84 F HN 0.225 nan 8.300 nan 0.000 0.479 85 N N -0.001 119.029 118.700 0.549 0.000 2.223 85 N HA -0.120 4.640 4.740 0.034 0.000 0.185 85 N C 1.908 177.748 175.510 0.551 0.000 1.016 85 N CA 1.306 54.629 53.050 0.455 0.000 0.863 85 N CB -0.722 37.969 38.487 0.339 0.000 0.983 85 N HN 0.389 nan 8.380 nan 0.000 0.429 86 G N -0.565 108.480 108.800 0.407 0.000 3.026 86 G HA2 0.014 3.994 3.960 0.034 0.000 0.208 86 G HA3 0.014 3.994 3.960 0.034 0.000 0.208 86 G C 1.011 175.956 174.900 0.075 0.000 1.169 86 G CA 0.001 45.194 45.100 0.156 0.000 0.788 86 G HN 0.160 nan 8.290 nan 0.000 0.533 87 S N -0.481 115.392 115.700 0.289 0.000 2.603 87 S HA 0.302 4.793 4.470 0.034 0.000 0.232 87 S C -0.046 174.687 174.600 0.221 0.000 1.016 87 S CA -0.766 57.523 58.200 0.148 0.000 0.976 87 S CB 0.287 63.453 63.200 -0.057 0.000 0.921 87 S HN 0.284 nan 8.310 nan 0.000 0.516 88 F N 2.564 122.635 119.950 0.203 0.000 2.471 88 F HA 0.401 4.947 4.527 0.031 0.000 0.353 88 F C 0.375 176.151 175.800 -0.040 0.000 1.113 88 F CA -1.038 56.998 58.000 0.060 0.000 1.262 88 F CB 0.306 39.358 39.000 0.087 0.000 1.146 88 F HN 0.014 nan 8.300 nan 0.000 0.578 89 I N 6.783 126.957 120.570 -0.660 0.000 3.637 89 I HA 0.134 4.325 4.170 0.034 0.000 0.342 89 I C -1.997 173.660 176.117 -0.766 0.000 1.545 89 I CA -1.408 59.544 61.300 -0.580 0.000 1.126 89 I CB -0.468 37.355 38.000 -0.296 0.000 1.375 89 I HN 0.383 nan 8.210 nan 0.000 0.467 90 P HA -0.192 nan 4.420 nan 0.000 0.200 90 P C 0.885 177.981 177.300 -0.340 0.000 0.924 90 P CA 1.325 63.994 63.100 -0.718 0.000 1.021 90 P CB -0.211 31.222 31.700 -0.444 0.000 1.047 91 G N 1.272 109.939 108.800 -0.222 0.000 2.935 91 G HA2 -0.185 3.795 3.960 0.034 0.000 0.213 91 G HA3 -0.185 3.795 3.960 0.034 0.000 0.213 91 G C 0.424 175.390 174.900 0.110 0.000 0.984 91 G CA 0.127 45.239 45.100 0.020 0.000 0.790 91 G HN 0.498 nan 8.290 nan 0.000 0.538 92 L N 2.217 123.400 121.223 -0.067 0.000 1.993 92 L HA 0.254 4.614 4.340 0.034 0.000 0.206 92 L C 0.055 176.950 176.870 0.042 0.000 1.074 92 L CA 2.845 57.675 54.840 -0.018 0.000 0.746 92 L CB -0.774 41.233 42.059 -0.087 0.000 0.896 92 L HN 0.124 nan 8.230 nan 0.000 0.435 93 P HA -0.157 nan 4.420 nan 0.000 0.234 93 P C 1.338 178.634 177.300 -0.007 0.000 1.167 93 P CA 1.111 64.231 63.100 0.033 0.000 0.763 93 P CB -0.135 31.606 31.700 0.068 0.000 0.835 94 R N -0.802 119.679 120.500 -0.031 0.000 2.119 94 R HA 0.032 4.392 4.340 0.034 0.000 0.222 94 R C 1.555 177.685 176.300 -0.283 0.000 1.088 94 R CA 1.131 57.129 56.100 -0.171 0.000 0.984 94 R CB -0.379 29.780 30.300 -0.235 0.000 0.884 94 R HN 0.097 nan 8.270 nan 0.000 0.447 95 F N -1.035 118.885 119.950 -0.050 0.000 2.731 95 F HA 0.358 4.904 4.527 0.032 0.000 0.298 95 F C 1.177 176.925 175.800 -0.087 0.000 1.106 95 F CA 0.090 58.054 58.000 -0.061 0.000 1.329 95 F CB 0.953 39.918 39.000 -0.059 0.000 1.100 95 F HN 0.031 nan 8.300 nan 0.000 0.592 96 A N -0.224 122.647 122.820 0.085 0.000 2.793 96 A HA 0.679 5.019 4.320 0.034 0.000 0.301 96 A C 1.592 179.177 177.584 0.001 0.000 1.172 96 A CA 0.459 52.510 52.037 0.023 0.000 0.973 96 A CB -0.752 18.256 19.000 0.014 0.000 1.164 96 A HN 0.159 nan 8.150 nan 0.000 0.542 97 A N 0.209 123.021 122.820 -0.013 0.000 1.902 97 A HA -0.144 4.197 4.320 0.034 0.000 0.217 97 A C 1.514 179.088 177.584 -0.018 0.000 1.181 97 A CA 1.797 53.822 52.037 -0.021 0.000 0.623 97 A CB -0.236 18.743 19.000 -0.035 0.000 0.818 97 A HN 0.467 nan 8.150 nan 0.000 0.443 98 D N -0.037 120.352 120.400 -0.018 0.000 2.355 98 D HA -0.005 4.656 4.640 0.034 0.000 0.218 98 D C -0.464 175.833 176.300 -0.005 0.000 1.004 98 D CA 0.209 54.201 54.000 -0.013 0.000 0.880 98 D CB -0.213 40.578 40.800 -0.015 0.000 0.911 98 D HN 0.465 nan 8.370 nan 0.000 0.528 99 N N 2.432 121.128 118.700 -0.006 0.000 2.472 99 N HA 0.192 4.953 4.740 0.034 0.000 0.277 99 N C -2.445 173.068 175.510 0.006 0.000 1.081 99 N CA -1.139 51.914 53.050 0.006 0.000 0.973 99 N CB 0.888 39.375 38.487 -0.000 0.000 1.105 99 N HN -0.009 nan 8.380 nan 0.000 0.470 100 P HA 0.142 nan 4.420 nan 0.000 0.276 100 P C -0.685 176.609 177.300 -0.010 0.000 1.243 100 P CA -0.259 62.835 63.100 -0.010 0.000 0.768 100 P CB 0.680 32.386 31.700 0.010 0.000 0.856 101 I N 3.322 123.867 120.570 -0.042 0.000 2.433 101 I HA 0.382 4.572 4.170 0.034 0.000 0.292 101 I C -1.212 174.864 176.117 -0.068 0.000 1.001 101 I CA -1.304 59.979 61.300 -0.028 0.000 1.119 101 I CB 1.530 39.526 38.000 -0.008 0.000 1.289 101 I HN 0.181 nan 8.210 nan 0.000 0.438 102 L N 7.990 129.191 121.223 -0.036 0.000 2.264 102 L HA 0.393 4.753 4.340 0.034 0.000 0.289 102 L C -1.038 175.811 176.870 -0.035 0.000 1.044 102 L CA -0.746 54.069 54.840 -0.042 0.000 0.807 102 L CB 1.531 43.611 42.059 0.035 0.000 1.192 102 L HN 0.643 nan 8.230 nan 0.000 0.425 103 L N 6.882 128.077 121.223 -0.047 0.000 2.257 103 L HA 0.391 4.752 4.340 0.034 0.000 0.290 103 L C -0.841 175.990 176.870 -0.066 0.000 1.044 103 L CA -0.240 54.566 54.840 -0.057 0.000 0.810 103 L CB 1.619 43.658 42.059 -0.033 0.000 1.193 103 L HN 0.295 nan 8.230 nan 0.000 0.425 104 V N 4.727 124.573 119.914 -0.114 0.000 2.384 104 V HA 0.497 4.637 4.120 0.034 0.000 0.287 104 V C 0.721 176.725 176.094 -0.150 0.000 1.020 104 V CA -0.646 61.576 62.300 -0.130 0.000 0.850 104 V CB 1.559 33.252 31.823 -0.217 0.000 0.987 104 V HN 0.904 nan 8.190 nan 0.000 0.436 105 G N 3.249 111.990 108.800 -0.098 0.000 2.356 105 G HA2 0.358 4.339 3.960 0.034 0.000 0.312 105 G HA3 0.358 4.339 3.960 0.034 0.000 0.312 105 G C -0.283 174.583 174.900 -0.056 0.000 1.096 105 G CA -0.299 44.750 45.100 -0.084 0.000 0.950 105 G HN 0.596 nan 8.290 nan 0.000 0.428 106 N N 1.285 119.959 118.700 -0.044 0.000 2.434 106 N HA 0.255 5.016 4.740 0.034 0.000 0.266 106 N C 0.705 176.270 175.510 0.092 0.000 1.223 106 N CA -0.438 52.622 53.050 0.018 0.000 0.972 106 N CB 0.489 38.980 38.487 0.006 0.000 1.207 106 N HN 0.546 nan 8.380 nan 0.000 0.525 107 K N -0.993 119.489 120.400 0.137 0.000 3.291 107 K HA -0.181 4.160 4.320 0.034 0.000 0.290 107 K C 0.391 177.150 176.600 0.265 0.000 1.235 107 K CA 0.607 57.025 56.287 0.218 0.000 0.848 107 K CB -1.944 30.744 32.500 0.313 0.000 1.295 107 K HN 0.517 nan 8.250 nan 0.000 0.497 108 A N 1.451 124.369 122.820 0.163 0.000 2.125 108 A HA -0.189 4.152 4.320 0.034 0.000 0.219 108 A C 1.832 179.548 177.584 0.220 0.000 1.156 108 A CA 1.716 53.842 52.037 0.147 0.000 0.671 108 A CB -0.254 18.778 19.000 0.054 0.000 0.794 108 A HN 0.591 nan 8.150 nan 0.000 0.459 109 D N 0.109 120.629 120.400 0.200 0.000 2.312 109 D HA -0.085 4.575 4.640 0.034 0.000 0.211 109 D C 1.472 177.872 176.300 0.166 0.000 0.964 109 D CA 0.569 54.672 54.000 0.171 0.000 0.877 109 D CB -0.345 40.532 40.800 0.127 0.000 0.924 109 D HN 0.520 nan 8.370 nan 0.000 0.515 110 L N -0.342 121.013 121.223 0.220 0.000 2.509 110 L HA 0.099 4.459 4.340 0.034 0.000 0.222 110 L C 0.604 177.634 176.870 0.267 0.000 1.123 110 L CA -0.375 54.557 54.840 0.154 0.000 0.856 110 L CB -0.073 41.998 42.059 0.021 0.000 0.985 110 L HN -0.012 nan 8.230 nan 0.000 0.456 111 L N 1.443 122.909 121.223 0.405 0.000 2.490 111 L HA 0.145 4.506 4.340 0.034 0.000 0.274 111 L C -1.953 175.077 176.870 0.267 0.000 1.201 111 L CA -1.555 53.535 54.840 0.416 0.000 0.869 111 L CB -0.215 42.049 42.059 0.342 0.000 1.123 111 L HN -0.221 nan 8.230 nan 0.000 0.484 112 P HA 0.127 nan 4.420 nan 0.000 0.271 112 P C 0.193 177.595 177.300 0.170 0.000 1.216 112 P CA -0.322 62.886 63.100 0.181 0.000 0.771 112 P CB 0.390 32.175 31.700 0.142 0.000 0.864 113 R N 1.502 122.091 120.500 0.149 0.000 2.200 113 R HA -0.123 4.238 4.340 0.034 0.000 0.234 113 R C 1.242 177.598 176.300 0.093 0.000 1.127 113 R CA 2.042 58.209 56.100 0.111 0.000 0.989 113 R CB -1.189 29.166 30.300 0.091 0.000 0.869 113 R HN 0.437 nan 8.270 nan 0.000 0.459 114 S N 0.432 116.198 115.700 0.110 0.000 2.555 114 S HA 0.068 4.558 4.470 0.034 0.000 0.230 114 S C 0.923 175.568 174.600 0.074 0.000 0.978 114 S CA -0.074 58.181 58.200 0.091 0.000 0.934 114 S CB -0.026 63.247 63.200 0.123 0.000 0.766 114 S HN 0.084 nan 8.310 nan 0.000 0.533 115 V N 3.208 123.180 119.914 0.098 0.000 2.572 115 V HA 0.204 4.344 4.120 0.034 0.000 0.291 115 V C 0.156 176.330 176.094 0.133 0.000 1.039 115 V CA -0.216 62.145 62.300 0.103 0.000 1.055 115 V CB 0.697 32.613 31.823 0.154 0.000 0.969 115 V HN 0.300 nan 8.190 nan 0.000 0.482 116 K N 5.466 125.927 120.400 0.101 0.000 2.253 116 K HA 0.281 4.621 4.320 0.034 0.000 0.277 116 K C 0.711 177.445 176.600 0.223 0.000 1.053 116 K CA -0.244 56.114 56.287 0.118 0.000 0.892 116 K CB 0.706 33.240 32.500 0.058 0.000 1.102 116 K HN 0.632 nan 8.250 nan 0.000 0.469 117 Y N 2.169 122.479 120.300 0.017 0.000 2.151 117 Y HA -0.237 4.337 4.550 0.039 0.000 0.284 117 Y C -0.569 175.347 175.900 0.026 0.000 1.166 117 Y CA 0.993 59.109 58.100 0.025 0.000 1.163 117 Y CB -0.727 37.754 38.460 0.035 0.000 0.974 117 Y HN 0.496 nan 8.280 nan 0.000 0.511 118 P HA -0.190 nan 4.420 nan 0.000 0.216 118 P C 1.177 178.522 177.300 0.075 0.000 1.150 118 P CA 1.700 64.862 63.100 0.104 0.000 0.837 118 P CB 0.003 31.750 31.700 0.079 0.000 0.786 119 K N -0.766 119.675 120.400 0.068 0.000 2.001 119 K HA -0.116 4.225 4.320 0.034 0.000 0.208 119 K C 2.007 178.651 176.600 0.073 0.000 1.048 119 K CA 1.074 57.388 56.287 0.045 0.000 0.932 119 K CB -1.316 31.186 32.500 0.003 0.000 0.715 119 K HN 0.111 nan 8.250 nan 0.000 0.437 120 L N 1.688 122.944 121.223 0.056 0.000 2.012 120 L HA -0.171 4.189 4.340 0.034 0.000 0.210 120 L C 2.153 179.100 176.870 0.129 0.000 1.073 120 L CA 1.434 56.330 54.840 0.093 0.000 0.748 120 L CB -0.762 41.286 42.059 -0.017 0.000 0.891 120 L HN 0.034 nan 8.230 nan 0.000 0.431 121 L N 0.369 121.623 121.223 0.052 0.000 1.990 121 L HA -0.243 4.117 4.340 0.034 0.000 0.213 121 L C 2.926 179.802 176.870 0.010 0.000 1.072 121 L CA 2.468 57.322 54.840 0.023 0.000 0.755 121 L CB -1.231 40.847 42.059 0.032 0.000 0.889 121 L HN 0.552 nan 8.230 nan 0.000 0.432 122 R N -1.732 118.786 120.500 0.030 0.000 2.115 122 R HA -0.232 4.128 4.340 0.034 0.000 0.230 122 R C 2.348 178.640 176.300 -0.014 0.000 1.111 122 R CA 1.574 57.675 56.100 0.003 0.000 0.976 122 R CB -0.923 29.389 30.300 0.019 0.000 0.870 122 R HN 0.447 nan 8.270 nan 0.000 0.445 123 W N 2.707 123.942 121.300 -0.108 0.000 2.355 123 W HA -0.181 4.503 4.660 0.039 0.000 0.309 123 W C 2.224 178.630 176.519 -0.189 0.000 1.206 123 W CA 2.166 59.424 57.345 -0.146 0.000 1.284 123 W CB -0.248 29.114 29.460 -0.163 0.000 1.145 123 W HN 0.117 nan 8.180 nan 0.000 0.502 124 M N 0.129 119.418 119.600 -0.519 0.000 2.229 124 M HA -0.068 4.432 4.480 0.034 0.000 0.264 124 M C 2.220 178.200 176.300 -0.534 0.000 1.063 124 M CA 2.071 56.895 55.300 -0.793 0.000 1.114 124 M CB -1.218 31.271 32.600 -0.185 0.000 1.387 124 M HN 0.136 nan 8.290 nan 0.000 0.420 125 R N 1.219 121.539 120.500 -0.300 0.000 2.073 125 R HA -0.139 4.222 4.340 0.034 0.000 0.234 125 R C 2.503 178.624 176.300 -0.298 0.000 1.134 125 R CA 1.983 57.954 56.100 -0.216 0.000 0.952 125 R CB -0.291 29.931 30.300 -0.130 0.000 0.850 125 R HN 0.450 nan 8.270 nan 0.000 0.433 126 R N -0.056 120.237 120.500 -0.344 0.000 2.096 126 R HA -0.145 4.216 4.340 0.034 0.000 0.235 126 R C 2.227 178.228 176.300 -0.499 0.000 1.127 126 R CA 1.786 57.683 56.100 -0.338 0.000 0.968 126 R CB -0.241 29.910 30.300 -0.248 0.000 0.861 126 R HN 0.224 nan 8.270 nan 0.000 0.440 127 M N 0.001 119.093 119.600 -0.847 0.000 2.229 127 M HA 0.049 4.550 4.480 0.034 0.000 0.264 127 M C 1.830 177.610 176.300 -0.866 0.000 1.063 127 M CA 1.823 56.477 55.300 -1.076 0.000 1.114 127 M CB -0.093 31.343 32.600 -1.940 0.000 1.387 127 M HN 0.231 nan 8.290 nan 0.000 0.420 128 A N -1.149 121.287 122.820 -0.641 0.000 1.935 128 A HA -0.037 4.303 4.320 0.034 0.000 0.214 128 A C 2.030 179.472 177.584 -0.237 0.000 1.178 128 A CA 1.456 53.328 52.037 -0.275 0.000 0.640 128 A CB -0.699 18.288 19.000 -0.021 0.000 0.825 128 A HN 0.491 nan 8.150 nan 0.000 0.447 129 E N 0.257 120.312 120.200 -0.242 0.000 2.085 129 E HA -0.198 4.173 4.350 0.034 0.000 0.194 129 E C 1.879 178.364 176.600 -0.192 0.000 0.994 129 E CA 1.484 57.776 56.400 -0.180 0.000 0.801 129 E CB -0.172 29.426 29.700 -0.170 0.000 0.743 129 E HN 0.677 nan 8.360 nan 0.000 0.453 130 E N -0.634 119.410 120.200 -0.259 0.000 2.265 130 E HA -0.121 4.250 4.350 0.034 0.000 0.196 130 E C 0.719 177.166 176.600 -0.254 0.000 0.996 130 E CA 0.475 56.725 56.400 -0.250 0.000 0.832 130 E CB 0.077 29.595 29.700 -0.304 0.000 0.756 130 E HN 0.284 nan 8.360 nan 0.000 0.491 131 L N -0.437 120.602 121.223 -0.308 0.000 2.848 131 L HA 0.215 4.576 4.340 0.034 0.000 0.240 131 L C 1.125 177.928 176.870 -0.112 0.000 1.232 131 L CA 0.182 54.812 54.840 -0.350 0.000 1.031 131 L CB 0.540 42.076 42.059 -0.872 0.000 1.338 131 L HN 0.220 nan 8.230 nan 0.000 0.509 132 G N 0.476 109.234 108.800 -0.069 0.000 2.212 132 G HA2 -0.328 3.653 3.960 0.034 0.000 0.266 132 G HA3 -0.328 3.653 3.960 0.034 0.000 0.266 132 G C 0.219 175.132 174.900 0.022 0.000 0.978 132 G CA 0.175 45.273 45.100 -0.004 0.000 0.632 132 G HN 0.311 nan 8.290 nan 0.000 0.537 133 L N 1.398 122.633 121.223 0.021 0.000 2.260 133 L HA 0.581 4.942 4.340 0.034 0.000 0.289 133 L C -0.077 176.783 176.870 -0.017 0.000 1.057 133 L CA -0.796 54.071 54.840 0.045 0.000 0.811 133 L CB 0.694 42.826 42.059 0.121 0.000 1.184 133 L HN 0.218 nan 8.230 nan 0.000 0.429 134 C N 5.800 125.087 119.300 -0.022 0.000 2.357 134 C HA 0.376 4.856 4.460 0.034 0.000 0.300 134 C C -1.929 173.030 174.990 -0.051 0.000 1.074 134 C CA -1.623 57.368 59.018 -0.046 0.000 1.566 134 C CB -0.259 27.453 27.740 -0.046 0.000 1.791 134 C HN 0.573 nan 8.230 nan 0.000 0.415 135 P HA 0.107 nan 4.420 nan 0.000 0.271 135 P C 0.848 178.074 177.300 -0.123 0.000 1.216 135 P CA 0.283 63.335 63.100 -0.080 0.000 0.776 135 P CB 1.345 33.006 31.700 -0.065 0.000 0.881 136 V N 1.212 121.011 119.914 -0.191 0.000 2.515 136 V HA -0.084 4.057 4.120 0.034 0.000 0.250 136 V C 0.972 176.861 176.094 -0.342 0.000 1.058 136 V CA 2.067 64.185 62.300 -0.303 0.000 1.064 136 V CB -0.743 30.787 31.823 -0.489 0.000 0.675 136 V HN 0.729 nan 8.190 nan 0.000 0.461 137 D N -2.990 117.241 120.400 -0.282 0.000 2.671 137 D HA 0.385 5.045 4.640 0.034 0.000 0.273 137 D C -1.680 174.577 176.300 -0.072 0.000 1.264 137 D CA -0.097 53.813 54.000 -0.149 0.000 0.788 137 D CB 2.397 43.127 40.800 -0.117 0.000 1.324 137 D HN -0.140 nan 8.370 nan 0.000 0.424 138 V N 0.705 120.610 119.914 -0.015 0.000 2.760 138 V HA 0.698 4.839 4.120 0.034 0.000 0.309 138 V C -1.187 174.917 176.094 0.017 0.000 1.077 138 V CA -0.255 62.039 62.300 -0.009 0.000 0.910 138 V CB 1.409 33.221 31.823 -0.019 0.000 1.008 138 V HN 0.806 nan 8.190 nan 0.000 0.424 139 C N 5.733 125.039 119.300 0.010 0.000 2.779 139 C HA 0.725 5.205 4.460 0.034 0.000 0.314 139 C C -0.546 174.435 174.990 -0.014 0.000 1.231 139 C CA -0.857 58.175 59.018 0.023 0.000 1.652 139 C CB 1.692 29.468 27.740 0.059 0.000 2.198 139 C HN 0.877 nan 8.230 nan 0.000 0.483 140 L N 2.685 123.896 121.223 -0.020 0.000 2.349 140 L HA 0.806 5.167 4.340 0.034 0.000 0.278 140 L C -0.282 176.592 176.870 0.007 0.000 0.996 140 L CA -0.178 54.619 54.840 -0.071 0.000 0.825 140 L CB 1.457 43.369 42.059 -0.245 0.000 1.243 140 L HN 0.659 nan 8.230 nan 0.000 0.412 141 V N -0.023 119.909 119.914 0.030 0.000 3.160 141 V HA 0.727 4.868 4.120 0.034 0.000 0.310 141 V C -0.690 175.467 176.094 0.105 0.000 1.181 141 V CA -0.626 61.731 62.300 0.096 0.000 1.047 141 V CB 2.186 34.101 31.823 0.154 0.000 1.068 141 V HN 0.639 nan 8.190 nan 0.000 0.441 142 S N 0.924 116.704 115.700 0.132 0.000 2.542 142 S HA 0.664 5.155 4.470 0.034 0.000 0.245 142 S C 0.968 175.652 174.600 0.141 0.000 1.325 142 S CA 0.141 58.421 58.200 0.133 0.000 1.176 142 S CB 0.711 63.988 63.200 0.129 0.000 1.045 142 S HN 1.794 nan 8.310 nan 0.000 0.481 143 A N 3.945 126.866 122.820 0.168 0.000 2.024 143 A HA 0.091 4.432 4.320 0.034 0.000 0.220 143 A C 2.211 179.869 177.584 0.123 0.000 1.164 143 A CA 1.857 54.008 52.037 0.190 0.000 0.643 143 A CB -0.770 18.384 19.000 0.256 0.000 0.806 143 A HN 1.118 nan 8.150 nan 0.000 0.451 144 A N -1.049 121.835 122.820 0.108 0.000 1.930 144 A HA 0.025 4.366 4.320 0.034 0.000 0.215 144 A C 1.873 179.499 177.584 0.070 0.000 1.176 144 A CA 1.291 53.377 52.037 0.082 0.000 0.632 144 A CB -0.072 18.974 19.000 0.077 0.000 0.819 144 A HN 0.259 nan 8.150 nan 0.000 0.445 145 K N -1.226 119.222 120.400 0.078 0.000 2.358 145 K HA 0.208 4.548 4.320 0.034 0.000 0.197 145 K C 1.110 177.750 176.600 0.067 0.000 1.025 145 K CA 0.649 56.978 56.287 0.069 0.000 1.104 145 K CB 0.143 32.689 32.500 0.076 0.000 0.855 145 K HN 0.686 nan 8.250 nan 0.000 0.531 146 G N 1.877 110.720 108.800 0.073 0.000 2.189 146 G HA2 -0.281 3.700 3.960 0.034 0.000 0.267 146 G HA3 -0.281 3.700 3.960 0.034 0.000 0.267 146 G C 0.130 175.076 174.900 0.076 0.000 0.975 146 G CA 0.079 45.218 45.100 0.065 0.000 0.644 146 G HN 0.239 nan 8.290 nan 0.000 0.537 147 I N 1.159 121.784 120.570 0.092 0.000 2.533 147 I HA 0.467 4.658 4.170 0.034 0.000 0.284 147 I C 1.710 177.899 176.117 0.120 0.000 1.109 147 I CA 1.624 62.987 61.300 0.105 0.000 1.412 147 I CB 0.949 39.022 38.000 0.120 0.000 1.396 147 I HN 1.087 nan 8.210 nan 0.000 0.543 148 G N 5.296 114.165 108.800 0.116 0.000 2.184 148 G HA2 -0.296 3.685 3.960 0.034 0.000 0.264 148 G HA3 -0.296 3.685 3.960 0.034 0.000 0.264 148 G C 1.136 176.107 174.900 0.118 0.000 0.975 148 G CA 0.325 45.498 45.100 0.122 0.000 0.642 148 G HN 0.427 nan 8.290 nan 0.000 0.536 149 M N 0.338 120.003 119.600 0.107 0.000 2.229 149 M HA 0.144 4.644 4.480 0.034 0.000 0.264 149 M C 2.899 179.241 176.300 0.070 0.000 1.063 149 M CA 1.937 57.296 55.300 0.099 0.000 1.114 149 M CB -1.374 31.261 32.600 0.059 0.000 1.387 149 M HN 0.622 nan 8.290 nan 0.000 0.420 150 A N 0.160 123.015 122.820 0.058 0.000 1.873 150 A HA -0.200 4.140 4.320 0.034 0.000 0.215 150 A C 2.326 179.942 177.584 0.053 0.000 1.186 150 A CA 1.972 54.034 52.037 0.043 0.000 0.616 150 A CB -0.630 18.392 19.000 0.037 0.000 0.823 150 A HN 0.490 nan 8.150 nan 0.000 0.442 151 K N -0.376 120.066 120.400 0.069 0.000 2.026 151 K HA -0.103 4.237 4.320 0.034 0.000 0.208 151 K C 1.854 178.507 176.600 0.089 0.000 1.048 151 K CA 1.614 57.945 56.287 0.074 0.000 0.929 151 K CB -0.355 32.197 32.500 0.086 0.000 0.713 151 K HN 0.201 nan 8.250 nan 0.000 0.439 152 V N 1.144 121.126 119.914 0.115 0.000 2.490 152 V HA -0.221 3.919 4.120 0.034 0.000 0.250 152 V C 2.188 178.364 176.094 0.137 0.000 1.061 152 V CA 1.428 63.818 62.300 0.150 0.000 1.064 152 V CB -0.227 31.727 31.823 0.218 0.000 0.670 152 V HN 0.405 nan 8.190 nan 0.000 0.461 153 M N -0.672 118.984 119.600 0.094 0.000 2.132 153 M HA -0.108 4.393 4.480 0.034 0.000 0.263 153 M C 2.080 178.405 176.300 0.042 0.000 1.065 153 M CA 1.654 56.988 55.300 0.058 0.000 1.122 153 M CB -1.158 31.453 32.600 0.019 0.000 1.365 153 M HN 0.469 nan 8.290 nan 0.000 0.411 154 E N 0.143 120.363 120.200 0.033 0.000 2.077 154 E HA -0.132 4.239 4.350 0.034 0.000 0.193 154 E C 2.033 178.626 176.600 -0.012 0.000 0.989 154 E CA 1.277 57.679 56.400 0.005 0.000 0.800 154 E CB -0.071 29.631 29.700 0.003 0.000 0.746 154 E HN 0.482 nan 8.360 nan 0.000 0.452 155 A N 1.129 123.970 122.820 0.036 0.000 1.930 155 A HA -0.149 4.191 4.320 0.034 0.000 0.217 155 A C 2.130 179.784 177.584 0.116 0.000 1.175 155 A CA 0.936 53.012 52.037 0.065 0.000 0.627 155 A CB -0.466 18.653 19.000 0.198 0.000 0.815 155 A HN 0.132 nan 8.150 nan 0.000 0.443 156 I N -0.136 120.509 120.570 0.125 0.000 2.252 156 I HA -0.218 3.973 4.170 0.034 0.000 0.245 156 I C 2.044 178.208 176.117 0.079 0.000 1.102 156 I CA 1.002 62.386 61.300 0.139 0.000 1.385 156 I CB -0.453 37.626 38.000 0.132 0.000 1.064 156 I HN 0.313 nan 8.210 nan 0.000 0.414 157 N N 0.820 119.536 118.700 0.027 0.000 2.166 157 N HA -0.192 4.568 4.740 0.034 0.000 0.186 157 N C 1.907 177.395 175.510 -0.036 0.000 1.019 157 N CA 1.077 54.126 53.050 -0.002 0.000 0.856 157 N CB -0.319 38.159 38.487 -0.015 0.000 0.993 157 N HN 0.379 nan 8.380 nan 0.000 0.426 158 R N 0.108 120.540 120.500 -0.113 0.000 2.062 158 R HA -0.074 4.287 4.340 0.034 0.000 0.231 158 R C 1.577 177.748 176.300 -0.215 0.000 1.136 158 R CA 1.195 57.150 56.100 -0.242 0.000 0.948 158 R CB -0.296 29.716 30.300 -0.480 0.000 0.845 158 R HN 0.257 nan 8.270 nan 0.000 0.430 159 Y N 0.527 120.849 120.300 0.037 0.000 2.561 159 Y HA -0.025 4.532 4.550 0.011 0.000 0.291 159 Y C 2.301 178.229 175.900 0.047 0.000 1.141 159 Y CA 0.802 58.926 58.100 0.040 0.000 1.303 159 Y CB 0.107 38.592 38.460 0.043 0.000 1.015 159 Y HN 0.226 nan 8.280 nan 0.000 0.547 160 R N 0.226 120.822 120.500 0.161 0.000 2.210 160 R HA 0.044 4.405 4.340 0.034 0.000 0.203 160 R C 0.596 176.950 176.300 0.089 0.000 1.010 160 R CA 1.081 57.257 56.100 0.127 0.000 1.008 160 R CB -0.163 30.200 30.300 0.105 0.000 0.923 160 R HN 0.224 nan 8.270 nan 0.000 0.469 161 E N -0.406 119.830 120.200 0.062 0.000 4.179 161 E HA -0.275 4.095 4.350 0.034 0.000 0.195 161 E C 0.919 177.536 176.600 0.028 0.000 1.268 161 E CA 1.929 58.351 56.400 0.037 0.000 2.263 161 E CB -1.702 28.026 29.700 0.047 0.000 1.863 161 E HN 0.609 nan 8.360 nan 0.000 0.334 162 G N -0.052 108.770 108.800 0.038 0.000 3.873 162 G HA2 0.451 4.431 3.960 0.034 0.000 0.232 162 G HA3 0.451 4.431 3.960 0.034 0.000 0.232 162 G C 0.218 175.140 174.900 0.037 0.000 1.097 162 G CA 0.388 45.505 45.100 0.028 0.000 0.889 162 G HN 0.552 nan 8.290 nan 0.000 0.532 163 G N 0.069 108.902 108.800 0.056 0.000 2.510 163 G HA2 0.467 4.448 3.960 0.034 0.000 0.280 163 G HA3 0.467 4.448 3.960 0.034 0.000 0.280 163 G C -0.518 174.427 174.900 0.075 0.000 1.386 163 G CA -0.283 44.861 45.100 0.073 0.000 1.047 163 G HN 0.027 nan 8.290 nan 0.000 0.527 164 D N -1.617 118.849 120.400 0.111 0.000 2.398 164 D HA 0.418 5.079 4.640 0.034 0.000 0.264 164 D C 0.019 176.394 176.300 0.125 0.000 1.263 164 D CA 0.080 54.138 54.000 0.097 0.000 1.037 164 D CB 1.488 42.397 40.800 0.182 0.000 1.101 164 D HN 0.394 nan 8.370 nan 0.000 0.551 165 V N -0.282 119.680 119.914 0.079 0.000 2.852 165 V HA 0.367 4.508 4.120 0.034 0.000 0.300 165 V C -2.156 174.004 176.094 0.109 0.000 1.205 165 V CA -0.638 61.758 62.300 0.159 0.000 0.940 165 V CB 1.182 33.083 31.823 0.129 0.000 1.047 165 V HN 0.400 nan 8.190 nan 0.000 0.429 166 Y N 4.497 124.924 120.300 0.213 0.000 2.335 166 Y HA 0.700 5.268 4.550 0.030 0.000 0.338 166 Y C 0.254 176.253 175.900 0.166 0.000 0.977 166 Y CA -0.810 57.426 58.100 0.226 0.000 1.114 166 Y CB 2.216 40.784 38.460 0.180 0.000 1.182 166 Y HN 0.553 nan 8.280 nan 0.000 0.463 167 V N 5.265 125.354 119.914 0.293 0.000 2.364 167 V HA 0.434 4.575 4.120 0.034 0.000 0.272 167 V C -0.241 175.957 176.094 0.174 0.000 1.036 167 V CA -0.630 61.801 62.300 0.219 0.000 0.880 167 V CB 1.027 33.002 31.823 0.254 0.000 0.991 167 V HN 0.546 nan 8.190 nan 0.000 0.460 168 V N 3.647 123.623 119.914 0.104 0.000 2.769 168 V HA 1.037 5.178 4.120 0.034 0.000 0.312 168 V C 0.358 176.455 176.094 0.005 0.000 1.061 168 V CA 0.100 62.436 62.300 0.059 0.000 0.931 168 V CB 2.094 33.941 31.823 0.040 0.000 1.010 168 V HN 1.103 nan 8.190 nan 0.000 0.433 169 G N 1.908 110.709 108.800 0.002 0.000 2.404 169 G HA2 0.389 4.369 3.960 0.034 0.000 0.298 169 G HA3 0.389 4.369 3.960 0.034 0.000 0.298 169 G C -0.963 173.930 174.900 -0.012 0.000 1.577 169 G CA -0.483 44.603 45.100 -0.025 0.000 0.847 169 G HN 0.813 nan 8.290 nan 0.000 0.598 170 C N 0.288 119.576 119.300 -0.020 0.000 2.560 170 C HA 0.753 5.233 4.460 0.034 0.000 0.334 170 C C 1.646 176.632 174.990 -0.007 0.000 1.404 170 C CA 0.213 59.221 59.018 -0.017 0.000 2.410 170 C CB 0.507 28.252 27.740 0.008 0.000 2.268 170 C HN 1.033 nan 8.230 nan 0.000 0.673 171 T N 0.243 114.790 114.554 -0.012 0.000 2.868 171 T HA 0.241 4.612 4.350 0.034 0.000 0.292 171 T C 0.302 175.006 174.700 0.007 0.000 1.028 171 T CA -0.263 61.842 62.100 0.007 0.000 1.059 171 T CB 0.239 69.112 68.868 0.007 0.000 0.991 171 T HN 0.759 nan 8.240 nan 0.000 0.531 172 N N -0.307 118.409 118.700 0.027 0.000 2.776 172 N HA -0.144 4.617 4.740 0.034 0.000 0.250 172 N C 0.409 175.947 175.510 0.046 0.000 1.112 172 N CA 0.721 53.794 53.050 0.039 0.000 0.733 172 N CB -1.551 36.959 38.487 0.040 0.000 1.097 172 N HN 0.519 nan 8.380 nan 0.000 0.558 173 V N -1.177 118.759 119.914 0.036 0.000 3.523 173 V HA 0.300 4.440 4.120 0.034 0.000 0.255 173 V C 1.687 177.804 176.094 0.037 0.000 1.226 173 V CA 1.272 63.588 62.300 0.028 0.000 1.092 173 V CB 0.738 32.555 31.823 -0.010 0.000 0.817 173 V HN 0.604 nan 8.190 nan 0.000 0.458 174 G N 0.817 109.649 108.800 0.054 0.000 2.143 174 G HA2 -0.247 3.733 3.960 0.034 0.000 0.175 174 G HA3 -0.247 3.733 3.960 0.034 0.000 0.175 174 G C 0.773 175.739 174.900 0.110 0.000 1.004 174 G CA 0.491 45.640 45.100 0.082 0.000 0.671 174 G HN 0.385 nan 8.290 nan 0.000 0.512 175 K N 0.572 121.025 120.400 0.088 0.000 2.057 175 K HA 0.008 4.348 4.320 0.034 0.000 0.207 175 K C 2.581 179.303 176.600 0.203 0.000 1.049 175 K CA 2.004 58.372 56.287 0.135 0.000 0.931 175 K CB -0.224 32.330 32.500 0.091 0.000 0.714 175 K HN 0.309 nan 8.250 nan 0.000 0.440 176 S N -0.105 115.679 115.700 0.140 0.000 2.383 176 S HA -0.091 4.399 4.470 0.034 0.000 0.227 176 S C 1.789 176.458 174.600 0.116 0.000 1.026 176 S CA 1.653 59.924 58.200 0.118 0.000 0.981 176 S CB -0.238 63.014 63.200 0.085 0.000 0.818 176 S HN 0.449 nan 8.310 nan 0.000 0.472 177 T N 1.761 116.392 114.554 0.128 0.000 2.777 177 T HA -0.014 4.357 4.350 0.034 0.000 0.266 177 T C 1.453 176.237 174.700 0.140 0.000 1.040 177 T CA 1.011 63.179 62.100 0.114 0.000 1.141 177 T CB -0.418 68.517 68.868 0.112 0.000 0.868 177 T HN 0.433 nan 8.240 nan 0.000 0.444 178 F N 2.055 122.027 119.950 0.038 0.000 2.075 178 F HA -0.059 4.489 4.527 0.034 0.000 0.297 178 F C 1.964 177.784 175.800 0.032 0.000 1.113 178 F CA 1.050 59.072 58.000 0.037 0.000 1.218 178 F CB -0.366 38.658 39.000 0.039 0.000 0.984 178 F HN -0.024 nan 8.300 nan 0.000 0.472 179 I N 0.948 121.572 120.570 0.091 0.000 2.286 179 I HA -0.288 3.903 4.170 0.034 0.000 0.248 179 I C 1.931 178.004 176.117 -0.073 0.000 1.115 179 I CA 1.174 62.457 61.300 -0.028 0.000 1.392 179 I CB -1.493 36.570 38.000 0.104 0.000 1.065 179 I HN 0.265 nan 8.210 nan 0.000 0.418 180 N N 1.076 119.763 118.700 -0.022 0.000 2.166 180 N HA -0.160 4.601 4.740 0.034 0.000 0.186 180 N C 1.916 177.391 175.510 -0.059 0.000 1.019 180 N CA 1.058 54.093 53.050 -0.024 0.000 0.856 180 N CB -0.258 38.233 38.487 0.008 0.000 0.993 180 N HN 0.391 nan 8.380 nan 0.000 0.426 181 R N 0.316 120.760 120.500 -0.093 0.000 2.092 181 R HA 0.051 4.411 4.340 0.034 0.000 0.231 181 R C 2.171 178.386 176.300 -0.142 0.000 1.119 181 R CA 0.783 56.818 56.100 -0.108 0.000 0.970 181 R CB -0.235 29.995 30.300 -0.118 0.000 0.864 181 R HN 0.282 nan 8.270 nan 0.000 0.440 182 I N 0.448 120.889 120.570 -0.214 0.000 2.286 182 I HA -0.243 3.948 4.170 0.034 0.000 0.245 182 I C 2.271 178.318 176.117 -0.117 0.000 1.104 182 I CA 1.185 62.369 61.300 -0.193 0.000 1.397 182 I CB -0.229 37.617 38.000 -0.256 0.000 1.072 182 I HN 0.100 nan 8.210 nan 0.000 0.417 183 I N 0.538 121.051 120.570 -0.095 0.000 2.208 183 I HA -0.292 3.899 4.170 0.034 0.000 0.245 183 I C 2.701 178.786 176.117 -0.053 0.000 1.097 183 I CA 1.425 62.688 61.300 -0.063 0.000 1.363 183 I CB -0.366 37.608 38.000 -0.042 0.000 1.051 183 I HN 0.310 nan 8.210 nan 0.000 0.413 184 E N 0.708 120.877 120.200 -0.051 0.000 2.077 184 E HA -0.287 4.083 4.350 0.034 0.000 0.193 184 E C 2.003 178.578 176.600 -0.041 0.000 0.989 184 E CA 1.533 57.910 56.400 -0.039 0.000 0.800 184 E CB 0.112 29.792 29.700 -0.033 0.000 0.746 184 E HN 0.430 nan 8.360 nan 0.000 0.452 185 E N 0.193 120.362 120.200 -0.052 0.000 2.047 185 E HA -0.120 4.250 4.350 0.034 0.000 0.191 185 E C 1.855 178.427 176.600 -0.046 0.000 0.987 185 E CA 1.318 57.689 56.400 -0.048 0.000 0.799 185 E CB -0.196 29.470 29.700 -0.058 0.000 0.752 185 E HN 0.257 nan 8.360 nan 0.000 0.449 186 A N -0.252 122.535 122.820 -0.055 0.000 1.933 186 A HA -0.188 4.153 4.320 0.034 0.000 0.218 186 A C 2.410 179.968 177.584 -0.044 0.000 1.175 186 A CA 2.091 54.096 52.037 -0.053 0.000 0.628 186 A CB -1.037 17.925 19.000 -0.065 0.000 0.814 186 A HN 0.363 nan 8.150 nan 0.000 0.444 187 T N -0.309 114.221 114.554 -0.040 0.000 2.777 187 T HA -0.023 4.347 4.350 0.034 0.000 0.266 187 T C 1.917 176.600 174.700 -0.027 0.000 1.040 187 T CA 1.315 63.396 62.100 -0.032 0.000 1.141 187 T CB -0.539 68.312 68.868 -0.028 0.000 0.868 187 T HN 0.585 nan 8.240 nan 0.000 0.444 188 G N 0.970 109.754 108.800 -0.027 0.000 2.498 188 G HA2 -0.151 3.829 3.960 0.034 0.000 0.219 188 G HA3 -0.151 3.829 3.960 0.034 0.000 0.219 188 G C 1.454 176.341 174.900 -0.022 0.000 1.119 188 G CA 0.477 45.564 45.100 -0.022 0.000 0.766 188 G HN 0.396 nan 8.290 nan 0.000 0.552 189 K N -0.511 119.874 120.400 -0.026 0.000 2.404 189 K HA 0.332 4.672 4.320 0.034 0.000 0.194 189 K C 1.533 178.118 176.600 -0.025 0.000 1.023 189 K CA 0.500 56.772 56.287 -0.025 0.000 1.094 189 K CB 0.382 32.864 32.500 -0.029 0.000 0.841 189 K HN 0.249 nan 8.250 nan 0.000 0.523 190 G N 0.684 109.469 108.800 -0.025 0.000 2.175 190 G HA2 -0.240 3.740 3.960 0.034 0.000 0.244 190 G HA3 -0.240 3.740 3.960 0.034 0.000 0.244 190 G C -0.223 174.660 174.900 -0.027 0.000 0.982 190 G CA -0.352 44.734 45.100 -0.023 0.000 0.641 190 G HN 0.268 nan 8.290 nan 0.000 0.527 191 N N -0.297 118.383 118.700 -0.033 0.000 2.424 191 N HA 0.433 5.193 4.740 0.034 0.000 0.257 191 N C 0.066 175.554 175.510 -0.037 0.000 1.250 191 N CA 0.140 53.167 53.050 -0.038 0.000 0.946 191 N CB 1.654 40.113 38.487 -0.048 0.000 1.175 191 N HN 0.087 nan 8.380 nan 0.000 0.477 192 V N 2.223 122.113 119.914 -0.040 0.000 2.370 192 V HA 0.360 4.501 4.120 0.034 0.000 0.283 192 V C 0.174 176.241 176.094 -0.045 0.000 1.023 192 V CA -0.637 61.640 62.300 -0.037 0.000 0.857 192 V CB 1.004 32.807 31.823 -0.033 0.000 0.985 192 V HN 0.424 nan 8.190 nan 0.000 0.443 193 I N 4.088 124.633 120.570 -0.040 0.000 2.353 193 I HA 0.445 4.636 4.170 0.034 0.000 0.293 193 I C 0.485 176.583 176.117 -0.031 0.000 0.992 193 I CA 0.502 61.777 61.300 -0.043 0.000 1.268 193 I CB 1.801 39.778 38.000 -0.038 0.000 1.387 193 I HN 0.558 nan 8.210 nan 0.000 0.478 194 T N 4.031 118.567 114.554 -0.030 0.000 2.829 194 T HA 0.452 4.822 4.350 0.034 0.000 0.280 194 T C -0.228 174.475 174.700 0.004 0.000 0.999 194 T CA -0.558 61.532 62.100 -0.016 0.000 0.983 194 T CB 1.330 70.188 68.868 -0.017 0.000 0.968 194 T HN 0.466 nan 8.240 nan 0.000 0.446 195 T N 3.052 117.606 114.554 0.001 0.000 2.771 195 T HA 0.722 5.092 4.350 0.034 0.000 0.281 195 T C -0.059 174.638 174.700 -0.005 0.000 0.982 195 T CA -0.545 61.564 62.100 0.016 0.000 0.978 195 T CB 0.910 69.783 68.868 0.008 0.000 0.930 195 T HN 0.798 nan 8.240 nan 0.000 0.447 196 S N 2.217 117.933 115.700 0.026 0.000 2.800 196 S HA 0.593 5.084 4.470 0.034 0.000 0.293 196 S C -1.942 172.731 174.600 0.122 0.000 1.209 196 S CA -0.926 57.265 58.200 -0.015 0.000 0.884 196 S CB 0.705 63.903 63.200 -0.004 0.000 1.244 196 S HN 0.372 nan 8.310 nan 0.000 0.540 197 Y N 1.125 121.444 120.300 0.031 0.000 2.327 197 Y HA 0.535 5.105 4.550 0.033 0.000 0.336 197 Y C -0.089 175.842 175.900 0.051 0.000 1.035 197 Y CA -2.093 56.032 58.100 0.041 0.000 1.165 197 Y CB 0.488 38.959 38.460 0.019 0.000 1.181 197 Y HN 0.659 nan 8.280 nan 0.000 0.494 198 F N 6.141 126.152 119.950 0.101 0.000 2.456 198 F HA 0.255 4.802 4.527 0.033 0.000 0.358 198 F C -1.241 174.537 175.800 -0.036 0.000 1.095 198 F CA -1.800 56.201 58.000 0.003 0.000 1.216 198 F CB 1.015 39.991 39.000 -0.040 0.000 1.125 198 F HN 0.431 nan 8.300 nan 0.000 0.549 199 P HA -0.281 nan 4.420 nan 0.000 0.223 199 P C 1.074 178.401 177.300 0.046 0.000 1.153 199 P CA 1.851 64.989 63.100 0.062 0.000 0.826 199 P CB -0.140 31.579 31.700 0.032 0.000 0.752 200 G N -3.198 105.624 108.800 0.038 0.000 2.607 200 G HA2 0.083 4.064 3.960 0.034 0.000 0.215 200 G HA3 0.083 4.064 3.960 0.034 0.000 0.215 200 G C 0.790 175.560 174.900 -0.217 0.000 1.275 200 G CA 1.899 46.939 45.100 -0.100 0.000 0.842 200 G HN 0.249 nan 8.290 nan 0.000 0.555 201 T N -2.350 111.961 114.554 -0.404 0.000 3.462 201 T HA -0.104 4.266 4.350 0.034 0.000 0.081 201 T C 1.891 176.082 174.700 -0.847 0.000 0.359 201 T CA 0.573 62.233 62.100 -0.733 0.000 0.564 201 T CB -1.249 67.386 68.868 -0.387 0.000 0.562 201 T HN 0.164 nan 8.240 nan 0.000 0.176 202 T N 3.204 117.503 114.554 -0.424 0.000 2.802 202 T HA -0.003 4.368 4.350 0.034 0.000 0.269 202 T C 0.855 175.432 174.700 -0.205 0.000 1.062 202 T CA 1.000 62.952 62.100 -0.247 0.000 1.133 202 T CB -0.616 68.158 68.868 -0.157 0.000 0.852 202 T HN 0.289 nan 8.240 nan 0.000 0.485 203 L N 2.742 123.797 121.223 -0.281 0.000 2.407 203 L HA 0.185 4.546 4.340 0.034 0.000 0.282 203 L C 0.260 177.139 176.870 0.015 0.000 1.110 203 L CA -0.243 54.473 54.840 -0.208 0.000 0.863 203 L CB 0.157 42.006 42.059 -0.351 0.000 1.207 203 L HN 0.122 nan 8.230 nan 0.000 0.454 204 D N 5.355 125.807 120.400 0.088 0.000 2.255 204 D HA 0.476 5.137 4.640 0.034 0.000 0.249 204 D C -0.083 176.315 176.300 0.163 0.000 1.078 204 D CA -0.052 54.060 54.000 0.187 0.000 0.896 204 D CB 2.058 42.946 40.800 0.147 0.000 1.194 204 D HN 0.440 nan 8.370 nan 0.000 0.429 205 M N 0.507 120.228 119.600 0.201 0.000 2.550 205 M HA 0.563 5.063 4.480 0.034 0.000 0.292 205 M C -1.774 174.634 176.300 0.180 0.000 1.221 205 M CA -0.801 54.634 55.300 0.225 0.000 0.873 205 M CB 2.219 35.024 32.600 0.342 0.000 1.727 205 M HN 0.117 nan 8.290 nan 0.000 0.459 206 I N 1.982 122.656 120.570 0.173 0.000 2.378 206 I HA 0.368 4.558 4.170 0.034 0.000 0.291 206 I C -0.733 175.435 176.117 0.086 0.000 0.992 206 I CA -0.558 60.806 61.300 0.106 0.000 1.154 206 I CB 1.971 40.014 38.000 0.071 0.000 1.315 206 I HN 0.774 nan 8.210 nan 0.000 0.448 207 E N 7.310 127.521 120.200 0.019 0.000 2.109 207 E HA 0.518 4.889 4.350 0.034 0.000 0.278 207 E C -0.937 175.557 176.600 -0.177 0.000 0.954 207 E CA -0.413 55.902 56.400 -0.142 0.000 0.779 207 E CB 1.895 31.541 29.700 -0.091 0.000 1.093 207 E HN 0.450 nan 8.360 nan 0.000 0.401 208 I N 4.803 125.220 120.570 -0.254 0.000 2.390 208 I HA 0.257 4.448 4.170 0.034 0.000 0.283 208 I C -2.379 173.612 176.117 -0.209 0.000 1.016 208 I CA -2.581 58.611 61.300 -0.180 0.000 1.151 208 I CB 1.415 39.335 38.000 -0.132 0.000 1.293 208 I HN 0.184 nan 8.210 nan 0.000 0.458 209 P HA 0.147 nan 4.420 nan 0.000 0.263 209 P C -0.715 176.517 177.300 -0.112 0.000 1.195 209 P CA 0.340 63.357 63.100 -0.139 0.000 0.762 209 P CB 0.500 32.142 31.700 -0.098 0.000 0.799 210 L N 1.866 123.025 121.223 -0.107 0.000 2.331 210 L HA 0.420 4.780 4.340 0.034 0.000 0.268 210 L C 0.994 177.830 176.870 -0.057 0.000 1.015 210 L CA -1.267 53.528 54.840 -0.076 0.000 0.807 210 L CB 0.709 42.725 42.059 -0.071 0.000 1.293 210 L HN 0.238 nan 8.230 nan 0.000 0.451 211 E N 0.841 121.016 120.200 -0.041 0.000 2.418 211 E HA -0.004 4.367 4.350 0.034 0.000 0.261 211 E C 0.236 176.820 176.600 -0.027 0.000 1.070 211 E CA 0.613 56.994 56.400 -0.032 0.000 0.931 211 E CB 0.690 30.375 29.700 -0.025 0.000 0.954 211 E HN 0.710 nan 8.360 nan 0.000 0.439 212 S N 0.799 116.485 115.700 -0.023 0.000 3.484 212 S HA -0.230 4.260 4.470 0.034 0.000 0.384 212 S C 1.008 175.599 174.600 -0.015 0.000 0.932 212 S CA 1.347 59.537 58.200 -0.016 0.000 1.293 212 S CB -2.197 60.997 63.200 -0.011 0.000 0.919 212 S HN 1.228 nan 8.310 nan 0.000 0.540 213 G N 0.652 109.439 108.800 -0.021 0.000 2.396 213 G HA2 -0.013 3.968 3.960 0.034 0.000 0.242 213 G HA3 -0.013 3.968 3.960 0.034 0.000 0.242 213 G C 0.672 175.556 174.900 -0.025 0.000 1.069 213 G CA 0.819 45.908 45.100 -0.018 0.000 0.633 213 G HN 2.372 nan 8.290 nan 0.000 0.517 214 A N -0.033 122.770 122.820 -0.028 0.000 2.448 214 A HA 0.617 4.958 4.320 0.034 0.000 0.239 214 A C 0.513 178.034 177.584 -0.104 0.000 1.080 214 A CA 1.657 53.672 52.037 -0.037 0.000 0.779 214 A CB 0.344 19.331 19.000 -0.021 0.000 1.026 214 A HN 1.117 nan 8.150 nan 0.000 0.499 215 T N 2.476 116.929 114.554 -0.169 0.000 2.971 215 T HA 0.400 4.771 4.350 0.034 0.000 0.304 215 T C -0.894 173.486 174.700 -0.534 0.000 1.038 215 T CA -0.510 61.346 62.100 -0.406 0.000 1.007 215 T CB 1.168 69.654 68.868 -0.637 0.000 1.055 215 T HN 0.607 nan 8.240 nan 0.000 0.451 216 L N 4.340 125.301 121.223 -0.436 0.000 2.290 216 L HA 0.540 4.900 4.340 0.034 0.000 0.284 216 L C -1.556 175.055 176.870 -0.430 0.000 1.078 216 L CA -0.632 54.032 54.840 -0.294 0.000 0.815 216 L CB -0.400 41.576 42.059 -0.138 0.000 1.162 216 L HN 0.672 nan 8.230 nan 0.000 0.435 217 Y N 2.970 123.168 120.300 -0.170 0.000 2.364 217 Y HA 0.336 4.905 4.550 0.032 0.000 0.340 217 Y C -0.045 175.872 175.900 0.029 0.000 0.975 217 Y CA -0.900 57.135 58.100 -0.109 0.000 1.089 217 Y CB 1.497 39.819 38.460 -0.230 0.000 1.192 217 Y HN 0.562 nan 8.280 nan 0.000 0.454 218 D N 1.770 122.300 120.400 0.218 0.000 2.274 218 D HA 0.235 4.895 4.640 0.034 0.000 0.239 218 D C -0.510 175.924 176.300 0.223 0.000 1.104 218 D CA -0.043 54.076 54.000 0.199 0.000 0.840 218 D CB 1.099 41.987 40.800 0.146 0.000 1.100 218 D HN 0.458 nan 8.370 nan 0.000 0.477 219 T N 4.304 118.984 114.554 0.211 0.000 2.922 219 T HA 0.372 4.743 4.350 0.034 0.000 0.285 219 T C -2.342 172.432 174.700 0.122 0.000 1.005 219 T CA -1.487 60.710 62.100 0.161 0.000 1.061 219 T CB 1.278 70.227 68.868 0.137 0.000 1.007 219 T HN 0.291 nan 8.240 nan 0.000 0.502 220 P HA 0.013 nan 4.420 nan 0.000 0.251 220 P C 0.988 178.398 177.300 0.183 0.000 1.154 220 P CA 0.284 63.452 63.100 0.113 0.000 0.805 220 P CB -0.037 31.674 31.700 0.019 0.000 0.759 221 G N 4.629 113.511 108.800 0.136 0.000 2.537 221 G HA2 -0.188 3.793 3.960 0.034 0.000 0.220 221 G HA3 -0.188 3.793 3.960 0.034 0.000 0.220 221 G C 0.884 175.843 174.900 0.100 0.000 1.111 221 G CA 0.089 45.254 45.100 0.108 0.000 0.748 221 G HN 0.425 nan 8.290 nan 0.000 0.564 222 I N -0.510 120.155 120.570 0.158 0.000 2.656 222 I HA 0.125 4.316 4.170 0.034 0.000 0.179 222 I C 1.351 177.444 176.117 -0.039 0.000 1.384 222 I CA 0.059 61.430 61.300 0.118 0.000 0.648 222 I CB -0.667 37.508 38.000 0.293 0.000 1.826 222 I HN 0.131 nan 8.210 nan 0.000 1.073 223 I N 1.102 121.503 120.570 -0.282 0.000 6.164 223 I HA -0.194 3.997 4.170 0.034 0.000 0.126 223 I C -0.230 175.765 176.117 -0.204 0.000 1.822 223 I CA -0.034 60.991 61.300 -0.457 0.000 2.037 223 I CB -1.413 36.360 38.000 -0.378 0.000 3.447 223 I HN 0.677 nan 8.210 nan 0.000 0.169 224 N N 5.457 124.055 118.700 -0.170 0.000 2.513 224 N HA 0.437 5.197 4.740 0.034 0.000 0.274 224 N C 0.186 175.644 175.510 -0.086 0.000 1.189 224 N CA -0.267 52.721 53.050 -0.102 0.000 0.975 224 N CB 1.633 40.077 38.487 -0.071 0.000 1.157 224 N HN 0.694 nan 8.380 nan 0.000 0.465 225 H N -0.204 118.746 119.070 -0.200 0.000 4.305 225 H HA 0.151 4.726 4.556 0.032 0.000 0.439 225 H C -0.818 174.312 175.328 -0.331 0.000 1.266 225 H CA -0.408 55.470 56.048 -0.284 0.000 0.824 225 H CB 0.526 30.104 29.762 -0.307 0.000 0.972 225 H HN 0.668 nan 8.280 nan 0.000 0.791 226 H N 0.705 119.800 119.070 0.041 0.000 2.482 226 H HA 0.309 4.885 4.556 0.033 0.000 0.231 226 H C -0.480 174.866 175.328 0.029 0.000 1.612 226 H CA -0.969 55.028 56.048 -0.085 0.000 1.279 226 H CB -0.341 29.499 29.762 0.130 0.000 1.562 226 H HN 0.559 nan 8.280 nan 0.000 0.553 227 Q N 0.392 120.209 119.800 0.028 0.000 2.241 227 Q HA 0.339 4.700 4.340 0.034 0.000 0.262 227 Q C 0.738 176.953 176.000 0.359 0.000 1.014 227 Q CA -1.253 54.638 55.803 0.146 0.000 0.885 227 Q CB 1.671 30.393 28.738 -0.027 0.000 1.311 227 Q HN 0.290 nan 8.270 nan 0.000 0.461 228 M N 1.705 121.546 119.600 0.402 0.000 2.106 228 M HA -0.188 4.312 4.480 0.034 0.000 0.259 228 M C 1.842 178.421 176.300 0.467 0.000 1.068 228 M CA 2.553 58.162 55.300 0.516 0.000 1.100 228 M CB -1.037 31.774 32.600 0.353 0.000 1.351 228 M HN 0.948 nan 8.290 nan 0.000 0.404 229 A N -1.163 121.822 122.820 0.275 0.000 1.958 229 A HA -0.305 4.036 4.320 0.034 0.000 0.221 229 A C 2.104 179.786 177.584 0.163 0.000 1.178 229 A CA 2.387 54.539 52.037 0.192 0.000 0.642 229 A CB -1.571 17.500 19.000 0.118 0.000 0.816 229 A HN 0.871 nan 8.150 nan 0.000 0.453 230 H N -2.550 116.487 119.070 -0.055 0.000 2.546 230 H HA 0.051 4.628 4.556 0.035 0.000 0.277 230 H C 1.069 176.225 175.328 -0.286 0.000 1.004 230 H CA 1.232 57.137 56.048 -0.239 0.000 1.231 230 H CB -0.178 29.352 29.762 -0.387 0.000 1.382 230 H HN 0.473 nan 8.280 nan 0.000 0.580 231 F N 0.130 120.189 119.950 0.182 0.000 2.749 231 F HA 0.232 4.779 4.527 0.033 0.000 0.300 231 F C 0.177 176.189 175.800 0.354 0.000 1.103 231 F CA -0.207 57.893 58.000 0.166 0.000 1.342 231 F CB 0.652 39.761 39.000 0.182 0.000 1.098 231 F HN -0.021 nan 8.300 nan 0.000 0.586 232 V N 1.467 121.617 119.914 0.394 0.000 2.513 232 V HA 0.221 4.362 4.120 0.034 0.000 0.299 232 V C -0.343 175.766 176.094 0.026 0.000 1.035 232 V CA -1.257 61.247 62.300 0.339 0.000 0.889 232 V CB 1.621 33.641 31.823 0.327 0.000 0.988 232 V HN 0.079 nan 8.190 nan 0.000 0.440 233 D N 3.440 123.698 120.400 -0.237 0.000 2.358 233 D HA 0.367 5.028 4.640 0.034 0.000 0.244 233 D C 0.142 176.378 176.300 -0.106 0.000 1.163 233 D CA -0.418 53.392 54.000 -0.317 0.000 0.945 233 D CB 1.598 42.022 40.800 -0.626 0.000 1.152 233 D HN 0.662 nan 8.370 nan 0.000 0.451 234 A N 1.058 123.827 122.820 -0.085 0.000 2.451 234 A HA 0.440 4.781 4.320 0.034 0.000 0.266 234 A C 1.035 178.609 177.584 -0.017 0.000 1.119 234 A CA -0.081 51.938 52.037 -0.028 0.000 0.786 234 A CB -0.365 18.619 19.000 -0.025 0.000 1.061 234 A HN 0.759 nan 8.150 nan 0.000 0.503 235 R N 0.619 121.127 120.500 0.013 0.000 1.462 235 R HA -0.113 4.248 4.340 0.034 0.000 0.130 235 R C -0.002 176.327 176.300 0.049 0.000 0.749 235 R CA 0.689 56.806 56.100 0.027 0.000 3.088 235 R CB -0.909 29.408 30.300 0.029 0.000 0.949 235 R HN 0.671 nan 8.270 nan 0.000 0.543 236 D N 1.314 121.759 120.400 0.076 0.000 2.327 236 D HA 0.062 4.722 4.640 0.034 0.000 0.205 236 D C 1.642 177.995 176.300 0.088 0.000 0.989 236 D CA 0.339 54.398 54.000 0.100 0.000 0.873 236 D CB 0.279 41.186 40.800 0.179 0.000 0.955 236 D HN 0.234 nan 8.370 nan 0.000 0.515 237 L N 0.979 122.248 121.223 0.077 0.000 2.201 237 L HA -0.141 4.220 4.340 0.034 0.000 0.212 237 L C 1.961 178.863 176.870 0.052 0.000 1.105 237 L CA 1.089 55.973 54.840 0.074 0.000 0.775 237 L CB 0.026 42.121 42.059 0.060 0.000 0.913 237 L HN -0.051 nan 8.230 nan 0.000 0.440 238 K N 0.198 120.622 120.400 0.040 0.000 2.032 238 K HA -0.189 4.152 4.320 0.034 0.000 0.209 238 K C 1.955 178.568 176.600 0.022 0.000 1.048 238 K CA 1.431 57.734 56.287 0.027 0.000 0.927 238 K CB -0.409 32.105 32.500 0.023 0.000 0.712 238 K HN 0.380 nan 8.250 nan 0.000 0.441 239 I N 1.099 121.686 120.570 0.028 0.000 2.202 239 I HA -0.244 3.946 4.170 0.034 0.000 0.242 239 I C 2.452 178.579 176.117 0.016 0.000 1.091 239 I CA 1.053 62.365 61.300 0.021 0.000 1.368 239 I CB -0.249 37.768 38.000 0.028 0.000 1.058 239 I HN 0.035 nan 8.210 nan 0.000 0.410 240 I N 0.006 120.597 120.570 0.035 0.000 2.335 240 I HA -0.204 3.987 4.170 0.034 0.000 0.251 240 I C 0.874 176.990 176.117 -0.001 0.000 1.129 240 I CA 0.949 62.269 61.300 0.034 0.000 1.402 240 I CB -0.343 37.705 38.000 0.080 0.000 1.069 240 I HN 0.169 nan 8.210 nan 0.000 0.424 241 T N 3.023 117.578 114.554 0.002 0.000 2.761 241 T HA 0.210 4.580 4.350 0.034 0.000 0.296 241 T C -2.272 172.400 174.700 -0.047 0.000 0.934 241 T CA -0.998 61.089 62.100 -0.022 0.000 1.091 241 T CB 1.096 69.968 68.868 0.006 0.000 0.896 241 T HN -0.062 nan 8.240 nan 0.000 0.515 242 P HA 0.357 nan 4.420 nan 0.000 0.279 242 P C 0.208 177.470 177.300 -0.063 0.000 1.239 242 P CA -0.542 62.498 63.100 -0.100 0.000 0.789 242 P CB 0.993 32.588 31.700 -0.175 0.000 0.933 243 K N 1.393 121.763 120.400 -0.050 0.000 2.211 243 K HA 0.081 4.422 4.320 0.034 0.000 0.201 243 K C 0.638 177.221 176.600 -0.029 0.000 1.052 243 K CA 0.995 57.266 56.287 -0.027 0.000 0.973 243 K CB 0.173 32.661 32.500 -0.019 0.000 0.766 243 K HN 0.393 nan 8.250 nan 0.000 0.466 244 R N -0.316 120.149 120.500 -0.057 0.000 3.003 244 R HA 0.213 4.574 4.340 0.034 0.000 0.251 244 R C -0.950 175.293 176.300 -0.095 0.000 1.265 244 R CA -0.961 55.102 56.100 -0.061 0.000 1.026 244 R CB 0.426 30.683 30.300 -0.073 0.000 1.307 244 R HN -0.026 nan 8.270 nan 0.000 0.475 245 E N 1.383 121.531 120.200 -0.088 0.000 2.502 245 E HA -0.055 4.315 4.350 0.034 0.000 0.261 245 E C -0.643 175.838 176.600 -0.199 0.000 0.974 245 E CA 0.044 56.398 56.400 -0.078 0.000 0.936 245 E CB 0.473 30.155 29.700 -0.030 0.000 0.926 245 E HN 0.282 nan 8.360 nan 0.000 0.459 246 I N 4.580 125.092 120.570 -0.096 0.000 2.471 246 I HA 0.034 4.225 4.170 0.034 0.000 0.286 246 I C 0.286 176.405 176.117 0.003 0.000 1.079 246 I CA 0.098 61.340 61.300 -0.096 0.000 1.398 246 I CB 0.360 38.323 38.000 -0.061 0.000 1.403 246 I HN 0.519 nan 8.210 nan 0.000 0.530 247 H N 6.688 125.768 119.070 0.016 0.000 2.502 247 H HA 0.289 4.865 4.556 0.035 0.000 0.327 247 H C -2.182 173.105 175.328 -0.068 0.000 1.099 247 H CA -1.896 54.155 56.048 0.005 0.000 1.323 247 H CB 1.007 30.756 29.762 -0.021 0.000 1.450 247 H HN 0.348 nan 8.280 nan 0.000 0.502 248 P HA 0.134 nan 4.420 nan 0.000 0.272 248 P C -0.816 176.338 177.300 -0.244 0.000 1.223 248 P CA -0.198 62.709 63.100 -0.322 0.000 0.784 248 P CB 0.760 32.308 31.700 -0.253 0.000 0.923 249 R N 1.228 121.540 120.500 -0.314 0.000 2.500 249 R HA 0.399 4.759 4.340 0.034 0.000 0.299 249 R C -1.287 174.771 176.300 -0.403 0.000 1.038 249 R CA -0.637 55.281 56.100 -0.305 0.000 0.903 249 R CB 1.260 31.471 30.300 -0.149 0.000 1.177 249 R HN 0.187 nan 8.270 nan 0.000 0.455 250 V N 4.296 123.946 119.914 -0.441 0.000 2.461 250 V HA 0.309 4.450 4.120 0.034 0.000 0.275 250 V C -0.665 175.130 176.094 -0.498 0.000 1.047 250 V CA -0.331 61.776 62.300 -0.321 0.000 0.955 250 V CB 0.516 32.223 31.823 -0.194 0.000 0.988 250 V HN 0.573 nan 8.190 nan 0.000 0.471 251 Y N 2.749 123.064 120.300 0.025 0.000 2.338 251 Y HA 0.417 4.987 4.550 0.033 0.000 0.333 251 Y C 0.206 176.164 175.900 0.097 0.000 0.968 251 Y CA -0.549 57.575 58.100 0.041 0.000 1.123 251 Y CB 1.677 40.152 38.460 0.024 0.000 1.165 251 Y HN 0.583 nan 8.280 nan 0.000 0.452 252 Q N 4.836 124.745 119.800 0.181 0.000 2.349 252 Q HA 0.515 4.875 4.340 0.034 0.000 0.254 252 Q C -1.523 174.591 176.000 0.191 0.000 0.980 252 Q CA -0.253 55.646 55.803 0.160 0.000 0.924 252 Q CB 0.523 29.314 28.738 0.088 0.000 1.209 252 Q HN 0.724 nan 8.270 nan 0.000 0.445 253 L N 3.205 124.578 121.223 0.250 0.000 2.330 253 L HA 0.563 4.923 4.340 0.034 0.000 0.271 253 L C -0.088 176.989 176.870 0.345 0.000 1.013 253 L CA -1.112 53.869 54.840 0.236 0.000 0.816 253 L CB 1.704 43.842 42.059 0.132 0.000 1.287 253 L HN 0.599 nan 8.230 nan 0.000 0.435 254 N N 0.561 119.440 118.700 0.299 0.000 2.404 254 N HA 0.268 5.029 4.740 0.034 0.000 0.297 254 N C -0.801 174.825 175.510 0.194 0.000 1.163 254 N CA -0.668 52.536 53.050 0.257 0.000 0.864 254 N CB 1.573 40.133 38.487 0.121 0.000 1.247 254 N HN 0.528 nan 8.380 nan 0.000 0.510 255 E N -0.177 119.982 120.200 -0.069 0.000 2.481 255 E HA 0.176 4.547 4.350 0.034 0.000 0.263 255 E C 0.610 177.128 176.600 -0.138 0.000 0.992 255 E CA 0.692 56.880 56.400 -0.354 0.000 0.938 255 E CB 0.197 29.718 29.700 -0.299 0.000 0.933 255 E HN 0.821 nan 8.360 nan 0.000 0.453 256 G N 2.178 110.894 108.800 -0.139 0.000 2.137 256 G HA2 -0.293 3.687 3.960 0.034 0.000 0.237 256 G HA3 -0.293 3.687 3.960 0.034 0.000 0.237 256 G C -0.077 174.806 174.900 -0.028 0.000 1.002 256 G CA -0.044 45.018 45.100 -0.063 0.000 0.702 256 G HN 0.454 nan 8.290 nan 0.000 0.515 257 Q N -0.465 119.333 119.800 -0.003 0.000 2.348 257 Q HA 0.725 5.086 4.340 0.034 0.000 0.271 257 Q C -0.620 175.329 176.000 -0.085 0.000 1.067 257 Q CA -0.542 55.250 55.803 -0.020 0.000 0.839 257 Q CB 2.126 30.873 28.738 0.015 0.000 1.354 257 Q HN 0.184 nan 8.270 nan 0.000 0.447 258 T N 1.366 115.823 114.554 -0.161 0.000 2.876 258 T HA 0.573 4.944 4.350 0.034 0.000 0.289 258 T C -0.971 173.470 174.700 -0.432 0.000 1.014 258 T CA -0.591 61.317 62.100 -0.320 0.000 0.986 258 T CB 0.781 69.419 68.868 -0.384 0.000 1.021 258 T HN 0.299 nan 8.240 nan 0.000 0.458 259 L N 2.931 123.776 121.223 -0.629 0.000 2.349 259 L HA 0.581 4.941 4.340 0.034 0.000 0.278 259 L C -1.249 174.972 176.870 -1.081 0.000 0.996 259 L CA -0.796 53.568 54.840 -0.794 0.000 0.825 259 L CB 1.271 42.782 42.059 -0.913 0.000 1.243 259 L HN 0.558 nan 8.230 nan 0.000 0.412 260 F N 2.547 122.097 119.950 -0.666 0.000 2.420 260 F HA 0.423 4.971 4.527 0.034 0.000 0.342 260 F C -0.120 175.290 175.800 -0.650 0.000 1.113 260 F CA -0.289 57.399 58.000 -0.520 0.000 1.059 260 F CB 1.246 40.141 39.000 -0.174 0.000 1.128 260 F HN 0.178 nan 8.300 nan 0.000 0.475 261 F N 2.782 122.749 119.950 0.029 0.000 2.309 261 F HA 0.505 5.054 4.527 0.037 0.000 0.366 261 F C 0.955 176.785 175.800 0.049 0.000 1.104 261 F CA -0.340 57.627 58.000 -0.054 0.000 1.179 261 F CB 0.375 39.246 39.000 -0.216 0.000 1.437 261 F HN 0.785 nan 8.300 nan 0.000 0.528 262 G N 2.412 111.333 108.800 0.203 0.000 2.561 262 G HA2 -0.218 3.762 3.960 0.034 0.000 0.289 262 G HA3 -0.218 3.762 3.960 0.034 0.000 0.289 262 G C 0.994 175.958 174.900 0.106 0.000 1.169 262 G CA 0.035 45.223 45.100 0.146 0.000 0.980 262 G HN 1.104 nan 8.290 nan 0.000 0.550 263 G N -1.711 107.102 108.800 0.021 0.000 3.829 263 G HA2 0.522 4.503 3.960 0.034 0.000 0.279 263 G HA3 0.522 4.503 3.960 0.034 0.000 0.279 263 G C 1.057 176.021 174.900 0.108 0.000 1.008 263 G CA 0.958 46.092 45.100 0.055 0.000 0.840 263 G HN 0.494 nan 8.290 nan 0.000 0.474 264 L N 0.598 121.897 121.223 0.127 0.000 2.249 264 L HA 0.551 4.911 4.340 0.034 0.000 0.207 264 L C 1.301 178.365 176.870 0.324 0.000 1.090 264 L CA 0.734 55.723 54.840 0.248 0.000 0.802 264 L CB -0.651 41.539 42.059 0.217 0.000 0.947 264 L HN 0.257 nan 8.230 nan 0.000 0.453 265 A N -1.203 121.792 122.820 0.292 0.000 2.602 265 A HA 0.750 5.091 4.320 0.034 0.000 0.290 265 A C -0.763 176.966 177.584 0.241 0.000 1.114 265 A CA -0.588 51.626 52.037 0.296 0.000 0.683 265 A CB 2.132 21.276 19.000 0.240 0.000 1.281 265 A HN 0.002 nan 8.150 nan 0.000 0.416 266 R N 0.246 120.857 120.500 0.186 0.000 2.668 266 R HA 0.667 5.028 4.340 0.034 0.000 0.272 266 R C -2.432 173.931 176.300 0.104 0.000 1.019 266 R CA -0.596 55.408 56.100 -0.160 0.000 0.894 266 R CB 1.718 31.679 30.300 -0.564 0.000 1.228 266 R HN 0.844 nan 8.270 nan 0.000 0.460 267 L N 3.548 124.705 121.223 -0.109 0.000 2.372 267 L HA 0.470 4.830 4.340 0.034 0.000 0.274 267 L C -1.507 175.286 176.870 -0.128 0.000 0.988 267 L CA -0.623 54.258 54.840 0.068 0.000 0.833 267 L CB 1.773 43.924 42.059 0.154 0.000 1.236 267 L HN 0.597 nan 8.230 nan 0.000 0.410 268 D N 4.169 124.565 120.400 -0.006 0.000 2.233 268 D HA 0.145 4.806 4.640 0.034 0.000 0.240 268 D C -1.053 175.287 176.300 0.067 0.000 1.074 268 D CA 0.181 54.167 54.000 -0.024 0.000 0.838 268 D CB 1.626 42.447 40.800 0.036 0.000 1.124 268 D HN 0.456 nan 8.370 nan 0.000 0.475 269 Y N 4.143 124.367 120.300 -0.128 0.000 2.535 269 Y HA 0.047 4.618 4.550 0.035 0.000 0.349 269 Y C 0.933 176.827 175.900 -0.009 0.000 0.992 269 Y CA -0.892 57.167 58.100 -0.068 0.000 1.248 269 Y CB 0.338 38.736 38.460 -0.103 0.000 1.124 269 Y HN 0.281 nan 8.280 nan 0.000 0.520 270 I N 4.009 124.583 120.570 0.006 0.000 2.162 270 I HA -0.079 4.112 4.170 0.034 0.000 0.238 270 I C 0.534 176.487 176.117 -0.274 0.000 1.076 270 I CA 1.385 62.620 61.300 -0.109 0.000 1.353 270 I CB -0.577 37.413 38.000 -0.016 0.000 1.063 270 I HN 0.483 nan 8.210 nan 0.000 0.408 271 K N -0.947 119.274 120.400 -0.299 0.000 2.542 271 K HA 0.492 4.833 4.320 0.034 0.000 0.259 271 K C -0.296 176.190 176.600 -0.190 0.000 0.932 271 K CA 0.249 56.366 56.287 -0.283 0.000 0.820 271 K CB 2.229 34.666 32.500 -0.105 0.000 1.345 271 K HN 0.246 nan 8.250 nan 0.000 0.432 272 G N 1.427 110.140 108.800 -0.145 0.000 3.784 272 G HA2 0.255 4.235 3.960 0.034 0.000 0.220 272 G HA3 0.255 4.235 3.960 0.034 0.000 0.220 272 G C 0.237 175.245 174.900 0.180 0.000 0.895 272 G CA 0.160 45.325 45.100 0.109 0.000 0.939 272 G HN 1.302 nan 8.290 nan 0.000 0.708 273 G N -0.356 108.503 108.800 0.099 0.000 2.758 273 G HA2 0.041 4.022 3.960 0.034 0.000 0.686 273 G HA3 0.041 4.022 3.960 0.034 0.000 0.686 273 G C -0.118 174.942 174.900 0.266 0.000 1.389 273 G CA 0.059 45.241 45.100 0.137 0.000 0.845 273 G HN 0.836 nan 8.290 nan 0.000 0.572 274 R N 0.369 120.982 120.500 0.189 0.000 2.504 274 R HA 0.295 4.656 4.340 0.034 0.000 0.291 274 R C 0.696 177.099 176.300 0.172 0.000 0.974 274 R CA 0.716 56.937 56.100 0.201 0.000 1.077 274 R CB 0.175 30.546 30.300 0.119 0.000 0.926 274 R HN 0.684 nan 8.270 nan 0.000 0.407 275 R N 1.680 122.288 120.500 0.180 0.000 2.740 275 R HA 0.264 4.624 4.340 0.034 0.000 0.273 275 R C -1.336 174.957 176.300 -0.012 0.000 0.998 275 R CA -0.566 55.532 56.100 -0.003 0.000 0.900 275 R CB 2.081 32.281 30.300 -0.167 0.000 1.223 275 R HN 0.550 nan 8.270 nan 0.000 0.466 276 S N 2.924 118.538 115.700 -0.143 0.000 2.429 276 S HA 0.467 4.958 4.470 0.034 0.000 0.302 276 S C -1.146 173.333 174.600 -0.201 0.000 1.115 276 S CA -0.360 57.805 58.200 -0.060 0.000 1.095 276 S CB 0.375 63.545 63.200 -0.049 0.000 0.987 276 S HN 0.312 nan 8.310 nan 0.000 0.474 277 F N 1.854 121.808 119.950 0.008 0.000 2.444 277 F HA 0.455 5.002 4.527 0.033 0.000 0.342 277 F C -0.045 175.796 175.800 0.067 0.000 1.121 277 F CA -0.902 57.121 58.000 0.038 0.000 0.997 277 F CB 1.438 40.462 39.000 0.040 0.000 1.130 277 F HN 0.180 nan 8.300 nan 0.000 0.454 278 V N 3.319 123.331 119.914 0.164 0.000 2.328 278 V HA 0.161 4.301 4.120 0.034 0.000 0.278 278 V C -0.228 175.798 176.094 -0.112 0.000 1.021 278 V CA -0.924 61.358 62.300 -0.030 0.000 0.838 278 V CB 1.217 32.978 31.823 -0.103 0.000 0.999 278 V HN 0.923 nan 8.190 nan 0.000 0.447 279 C N 7.086 126.329 119.300 -0.095 0.000 2.499 279 C HA 0.548 5.028 4.460 0.034 0.000 0.386 279 C C -0.341 174.375 174.990 -0.455 0.000 1.293 279 C CA -0.336 58.612 59.018 -0.116 0.000 1.884 279 C CB -0.920 26.928 27.740 0.180 0.000 2.509 279 C HN 0.773 nan 8.230 nan 0.000 0.566 280 Y N 6.874 126.929 120.300 -0.409 0.000 2.805 280 Y HA 0.587 5.160 4.550 0.039 0.000 0.339 280 Y C 0.423 175.976 175.900 -0.577 0.000 1.012 280 Y CA -0.310 57.409 58.100 -0.636 0.000 1.262 280 Y CB 0.315 37.963 38.460 -1.354 0.000 1.100 280 Y HN 0.627 nan 8.280 nan 0.000 0.559 281 M N 0.635 120.095 119.600 -0.233 0.000 2.779 281 M HA 0.717 5.218 4.480 0.034 0.000 0.277 281 M C -0.444 175.760 176.300 -0.159 0.000 1.284 281 M CA -1.384 53.793 55.300 -0.205 0.000 0.801 281 M CB 1.518 33.995 32.600 -0.206 0.000 1.712 281 M HN 0.399 nan 8.290 nan 0.000 0.453 282 A N 0.731 123.461 122.820 -0.149 0.000 2.566 282 A HA 0.088 4.428 4.320 0.034 0.000 0.245 282 A C 0.152 177.693 177.584 -0.070 0.000 1.056 282 A CA 0.155 52.121 52.037 -0.119 0.000 0.757 282 A CB -0.661 18.284 19.000 -0.092 0.000 0.979 282 A HN 0.950 nan 8.150 nan 0.000 0.508 283 N N 1.391 120.052 118.700 -0.064 0.000 2.453 283 N HA -0.079 4.681 4.740 0.034 0.000 0.183 283 N C 0.954 176.455 175.510 -0.015 0.000 1.041 283 N CA 1.312 54.345 53.050 -0.028 0.000 0.900 283 N CB 0.054 38.533 38.487 -0.013 0.000 0.961 283 N HN 0.793 nan 8.380 nan 0.000 0.443 284 E N 0.425 120.613 120.200 -0.020 0.000 2.285 284 E HA 0.069 4.440 4.350 0.034 0.000 0.194 284 E C 0.099 176.697 176.600 -0.002 0.000 0.997 284 E CA 0.109 56.504 56.400 -0.009 0.000 0.845 284 E CB 0.229 29.924 29.700 -0.008 0.000 0.782 284 E HN 0.313 nan 8.360 nan 0.000 0.491 285 L N 2.064 123.286 121.223 -0.002 0.000 2.530 285 L HA 0.039 4.400 4.340 0.034 0.000 0.273 285 L C -0.140 176.734 176.870 0.008 0.000 1.141 285 L CA 0.183 55.033 54.840 0.016 0.000 0.905 285 L CB 0.476 42.550 42.059 0.025 0.000 1.202 285 L HN 0.042 nan 8.230 nan 0.000 0.473 286 T N 3.728 118.277 114.554 -0.007 0.000 2.901 286 T HA 0.244 4.615 4.350 0.034 0.000 0.301 286 T C -0.036 174.543 174.700 -0.202 0.000 1.012 286 T CA -0.299 61.742 62.100 -0.100 0.000 1.135 286 T CB 1.032 69.860 68.868 -0.068 0.000 0.936 286 T HN 0.285 nan 8.240 nan 0.000 0.539 287 V N 5.501 125.213 119.914 -0.337 0.000 2.581 287 V HA 0.443 4.584 4.120 0.034 0.000 0.303 287 V C -0.280 175.425 176.094 -0.648 0.000 1.041 287 V CA -0.843 61.229 62.300 -0.380 0.000 0.907 287 V CB 1.560 33.246 31.823 -0.229 0.000 0.994 287 V HN 0.853 nan 8.190 nan 0.000 0.442 288 H N 4.050 123.022 119.070 -0.164 0.000 2.637 288 H HA 0.575 5.152 4.556 0.034 0.000 0.363 288 H C -0.684 174.569 175.328 -0.124 0.000 1.131 288 H CA -0.739 55.257 56.048 -0.087 0.000 1.183 288 H CB 2.681 32.432 29.762 -0.018 0.000 1.637 288 H HN 0.529 nan 8.280 nan 0.000 0.531 289 R N 1.629 122.141 120.500 0.020 0.000 2.599 289 R HA 0.509 4.869 4.340 0.034 0.000 0.295 289 R C -1.201 175.112 176.300 0.022 0.000 0.963 289 R CA -0.344 55.727 56.100 -0.049 0.000 0.883 289 R CB 2.237 32.486 30.300 -0.084 0.000 1.171 289 R HN 0.751 nan 8.270 nan 0.000 0.450 290 T N 1.750 116.308 114.554 0.007 0.000 2.802 290 T HA 0.272 4.643 4.350 0.034 0.000 0.311 290 T C -1.604 173.096 174.700 -0.000 0.000 1.405 290 T CA -0.904 61.214 62.100 0.030 0.000 1.016 290 T CB 1.056 69.975 68.868 0.085 0.000 1.352 290 T HN 0.665 nan 8.240 nan 0.000 0.498 291 K N 2.856 123.261 120.400 0.008 0.000 2.350 291 K HA 0.334 4.674 4.320 0.034 0.000 0.279 291 K C 1.208 177.805 176.600 -0.005 0.000 1.027 291 K CA -0.711 55.574 56.287 -0.003 0.000 0.969 291 K CB 0.706 33.207 32.500 0.002 0.000 0.954 291 K HN 0.348 nan 8.250 nan 0.000 0.474 292 L N 2.636 123.845 121.223 -0.024 0.000 2.064 292 L HA -0.274 4.087 4.340 0.034 0.000 0.216 292 L C 1.944 178.813 176.870 -0.002 0.000 1.077 292 L CA 1.963 56.786 54.840 -0.028 0.000 0.766 292 L CB -0.732 41.308 42.059 -0.031 0.000 0.890 292 L HN 0.900 nan 8.230 nan 0.000 0.435 293 E N -0.324 119.878 120.200 0.002 0.000 2.396 293 E HA -0.236 4.135 4.350 0.034 0.000 0.200 293 E C 1.532 178.143 176.600 0.020 0.000 1.023 293 E CA 1.269 57.675 56.400 0.010 0.000 0.857 293 E CB -0.367 29.336 29.700 0.005 0.000 0.775 293 E HN 0.609 nan 8.360 nan 0.000 0.525 294 K N -0.332 120.085 120.400 0.029 0.000 2.438 294 K HA 0.346 4.687 4.320 0.034 0.000 0.206 294 K C 1.706 178.350 176.600 0.075 0.000 1.081 294 K CA 0.409 56.719 56.287 0.038 0.000 1.053 294 K CB 0.828 33.344 32.500 0.026 0.000 0.908 294 K HN 0.049 nan 8.250 nan 0.000 0.556 295 A N 1.905 124.787 122.820 0.102 0.000 1.908 295 A HA -0.230 4.110 4.320 0.034 0.000 0.218 295 A C 1.522 179.252 177.584 0.242 0.000 1.181 295 A CA 1.926 54.101 52.037 0.230 0.000 0.627 295 A CB -0.270 18.781 19.000 0.086 0.000 0.818 295 A HN 0.161 nan 8.150 nan 0.000 0.445 296 D N -0.373 120.105 120.400 0.130 0.000 2.144 296 D HA -0.053 4.608 4.640 0.034 0.000 0.200 296 D C 2.264 178.621 176.300 0.094 0.000 0.978 296 D CA 1.462 55.534 54.000 0.119 0.000 0.833 296 D CB -0.309 40.539 40.800 0.081 0.000 0.961 296 D HN 0.383 nan 8.370 nan 0.000 0.470 297 S N 0.724 116.456 115.700 0.054 0.000 2.383 297 S HA -0.109 4.381 4.470 0.034 0.000 0.227 297 S C 1.910 176.497 174.600 -0.021 0.000 1.026 297 S CA 0.310 58.519 58.200 0.015 0.000 0.981 297 S CB -0.147 63.057 63.200 0.006 0.000 0.818 297 S HN 0.159 nan 8.310 nan 0.000 0.472 298 L N 0.419 121.626 121.223 -0.026 0.000 2.027 298 L HA -0.039 4.321 4.340 0.034 0.000 0.206 298 L C 2.039 178.783 176.870 -0.211 0.000 1.074 298 L CA 1.729 56.497 54.840 -0.121 0.000 0.745 298 L CB -0.719 41.263 42.059 -0.129 0.000 0.898 298 L HN 0.300 nan 8.230 nan 0.000 0.433 299 Y N 0.065 120.167 120.300 -0.329 0.000 2.333 299 Y HA -0.173 4.397 4.550 0.034 0.000 0.290 299 Y C 2.284 178.060 175.900 -0.206 0.000 1.144 299 Y CA 1.325 59.204 58.100 -0.369 0.000 1.228 299 Y CB -0.333 37.978 38.460 -0.248 0.000 0.985 299 Y HN 0.306 nan 8.280 nan 0.000 0.542 300 A N -0.462 122.304 122.820 -0.090 0.000 2.016 300 A HA -0.094 4.247 4.320 0.034 0.000 0.217 300 A C 1.731 179.218 177.584 -0.162 0.000 1.162 300 A CA 1.560 53.533 52.037 -0.106 0.000 0.662 300 A CB -0.493 18.495 19.000 -0.019 0.000 0.812 300 A HN 0.672 nan 8.150 nan 0.000 0.450 301 N N -1.498 117.099 118.700 -0.173 0.000 2.348 301 N HA 0.007 4.767 4.740 0.034 0.000 0.183 301 N C 0.999 176.381 175.510 -0.213 0.000 1.094 301 N CA 0.181 53.133 53.050 -0.163 0.000 0.885 301 N CB 0.223 38.639 38.487 -0.118 0.000 1.065 301 N HN 0.194 nan 8.380 nan 0.000 0.472 302 Q N 0.617 120.243 119.800 -0.290 0.000 2.247 302 Q HA 0.181 4.541 4.340 0.034 0.000 0.211 302 Q C -0.254 175.500 176.000 -0.411 0.000 0.861 302 Q CA -0.228 55.380 55.803 -0.326 0.000 0.949 302 Q CB 0.387 28.918 28.738 -0.346 0.000 1.115 302 Q HN 0.257 nan 8.270 nan 0.000 0.507 303 L N 0.865 121.783 121.223 -0.508 0.000 2.462 303 L HA 0.315 4.675 4.340 0.034 0.000 0.272 303 L C 1.150 177.776 176.870 -0.406 0.000 1.166 303 L CA 1.827 56.308 54.840 -0.599 0.000 0.880 303 L CB 0.277 41.859 42.059 -0.794 0.000 1.142 303 L HN 0.452 nan 8.230 nan 0.000 0.473 304 G N 2.715 111.285 108.800 -0.383 0.000 2.253 304 G HA2 -0.286 3.695 3.960 0.034 0.000 0.251 304 G HA3 -0.286 3.695 3.960 0.034 0.000 0.251 304 G C 0.733 175.496 174.900 -0.229 0.000 0.998 304 G CA 0.591 45.508 45.100 -0.305 0.000 0.621 304 G HN 0.635 nan 8.290 nan 0.000 0.524 305 E N -0.925 119.134 120.200 -0.235 0.000 2.933 305 E HA 0.547 4.918 4.350 0.034 0.000 0.301 305 E C 2.036 178.521 176.600 -0.190 0.000 0.836 305 E CA 0.064 56.354 56.400 -0.183 0.000 1.213 305 E CB -0.225 29.372 29.700 -0.172 0.000 2.349 305 E HN 0.240 nan 8.360 nan 0.000 0.558 306 L N 0.792 121.874 121.223 -0.234 0.000 2.141 306 L HA 0.032 4.392 4.340 0.034 0.000 0.209 306 L C 0.311 176.940 176.870 -0.401 0.000 1.094 306 L CA 1.211 55.888 54.840 -0.271 0.000 0.763 306 L CB 0.121 41.991 42.059 -0.316 0.000 0.908 306 L HN 0.082 nan 8.230 nan 0.000 0.437 307 L N 1.129 122.089 121.223 -0.437 0.000 2.397 307 L HA 0.372 4.733 4.340 0.034 0.000 0.263 307 L C -0.143 176.557 176.870 -0.282 0.000 1.136 307 L CA -0.035 54.557 54.840 -0.412 0.000 1.019 307 L CB -0.614 41.138 42.059 -0.512 0.000 1.352 307 L HN 0.367 nan 8.230 nan 0.000 0.420 308 S N 2.204 117.807 115.700 -0.162 0.000 2.556 308 S HA 0.813 5.303 4.470 0.034 0.000 0.271 308 S C -2.988 171.580 174.600 -0.054 0.000 1.135 308 S CA -1.359 56.749 58.200 -0.154 0.000 0.858 308 S CB 2.142 65.251 63.200 -0.152 0.000 1.114 308 S HN 0.193 nan 8.310 nan 0.000 0.468 309 P HA 0.287 nan 4.420 nan 0.000 0.270 309 P C -2.692 174.429 177.300 -0.298 0.000 1.223 309 P CA -1.053 61.972 63.100 -0.125 0.000 0.785 309 P CB -0.667 31.026 31.700 -0.011 0.000 0.923 310 P HA 0.030 nan 4.420 nan 0.000 0.278 310 P C 0.106 177.083 177.300 -0.540 0.000 1.238 310 P CA -0.043 62.681 63.100 -0.626 0.000 0.794 310 P CB 0.655 31.702 31.700 -1.088 0.000 0.955 311 S N 1.662 117.113 115.700 -0.414 0.000 2.579 311 S HA 0.020 4.510 4.470 0.034 0.000 0.275 311 S C 1.506 175.931 174.600 -0.292 0.000 1.345 311 S CA -0.275 57.797 58.200 -0.213 0.000 1.031 311 S CB 0.081 63.299 63.200 0.031 0.000 0.892 311 S HN 0.511 nan 8.310 nan 0.000 0.529 312 K N 2.083 122.376 120.400 -0.178 0.000 2.286 312 K HA -0.209 4.132 4.320 0.034 0.000 0.203 312 K C 2.135 178.683 176.600 -0.087 0.000 1.045 312 K CA 1.643 57.839 56.287 -0.151 0.000 0.935 312 K CB -0.175 32.261 32.500 -0.108 0.000 0.737 312 K HN 0.636 nan 8.250 nan 0.000 0.460 313 R N 0.917 121.411 120.500 -0.010 0.000 2.103 313 R HA -0.229 4.131 4.340 0.034 0.000 0.234 313 R C 1.288 177.675 176.300 0.145 0.000 1.132 313 R CA 2.326 58.483 56.100 0.094 0.000 0.925 313 R CB -0.902 29.511 30.300 0.187 0.000 0.842 313 R HN 0.517 nan 8.270 nan 0.000 0.430 314 Y N -1.834 118.477 120.300 0.018 0.000 2.882 314 Y HA 0.648 5.219 4.550 0.034 0.000 0.361 314 Y C 0.684 176.632 175.900 0.080 0.000 1.058 314 Y CA -0.337 57.794 58.100 0.052 0.000 1.575 314 Y CB -0.282 38.222 38.460 0.074 0.000 1.383 314 Y HN 0.188 nan 8.280 nan 0.000 0.515 315 A N 0.758 123.514 122.820 -0.106 0.000 2.276 315 A HA 0.527 4.867 4.320 0.034 0.000 0.212 315 A C 1.460 179.056 177.584 0.020 0.000 1.230 315 A CA 0.477 52.452 52.037 -0.104 0.000 0.844 315 A CB -0.602 18.300 19.000 -0.163 0.000 0.860 315 A HN 0.723 nan 8.150 nan 0.000 0.486 316 A N -0.784 122.084 122.820 0.080 0.000 2.705 316 A HA 0.514 4.855 4.320 0.034 0.000 0.294 316 A C 0.730 178.397 177.584 0.138 0.000 1.039 316 A CA 0.400 52.492 52.037 0.091 0.000 1.005 316 A CB 0.135 19.175 19.000 0.067 0.000 1.192 316 A HN 0.346 nan 8.150 nan 0.000 0.513 317 E N -1.354 118.967 120.200 0.201 0.000 2.662 317 E HA 0.077 4.448 4.350 0.034 0.000 0.205 317 E C -0.836 175.916 176.600 0.253 0.000 1.003 317 E CA -0.188 56.354 56.400 0.236 0.000 1.685 317 E CB 0.025 29.935 29.700 0.351 0.000 2.386 317 E HN 0.264 nan 8.360 nan 0.000 1.092 318 F N 4.534 124.579 119.950 0.159 0.000 2.571 318 F HA 0.167 4.714 4.527 0.033 0.000 0.390 318 F C -1.962 173.916 175.800 0.131 0.000 1.043 318 F CA -1.226 56.862 58.000 0.146 0.000 1.164 318 F CB 0.327 39.351 39.000 0.041 0.000 1.049 318 F HN -0.054 nan 8.300 nan 0.000 0.552 319 P HA 0.115 nan 4.420 nan 0.000 0.269 319 P C -2.531 174.670 177.300 -0.166 0.000 1.209 319 P CA -0.782 62.169 63.100 -0.249 0.000 0.776 319 P CB 0.091 31.581 31.700 -0.351 0.000 0.876 320 P HA 0.067 nan 4.420 nan 0.000 0.269 320 P C -0.733 176.589 177.300 0.037 0.000 1.209 320 P CA 0.028 63.171 63.100 0.071 0.000 0.776 320 P CB 0.309 32.047 31.700 0.063 0.000 0.876 321 L N 3.020 124.304 121.223 0.102 0.000 2.305 321 L HA 0.180 4.541 4.340 0.034 0.000 0.281 321 L C -0.230 176.695 176.870 0.092 0.000 1.085 321 L CA 0.031 54.923 54.840 0.087 0.000 0.813 321 L CB 0.878 42.972 42.059 0.058 0.000 1.157 321 L HN 0.098 nan 8.230 nan 0.000 0.436 322 V N 6.289 126.236 119.914 0.054 0.000 2.370 322 V HA 0.397 4.538 4.120 0.034 0.000 0.279 322 V C -1.958 174.109 176.094 -0.046 0.000 1.029 322 V CA -1.489 60.820 62.300 0.016 0.000 0.870 322 V CB 1.240 33.059 31.823 -0.008 0.000 0.984 322 V HN 0.669 nan 8.190 nan 0.000 0.451 323 P HA 0.394 nan 4.420 nan 0.000 0.278 323 P C -0.831 176.330 177.300 -0.233 0.000 1.238 323 P CA -0.593 62.250 63.100 -0.428 0.000 0.794 323 P CB 1.370 32.772 31.700 -0.497 0.000 0.955 324 R N 1.260 121.620 120.500 -0.233 0.000 2.604 324 R HA 0.452 4.813 4.340 0.034 0.000 0.281 324 R C -0.959 175.280 176.300 -0.101 0.000 1.020 324 R CA -0.580 55.447 56.100 -0.121 0.000 0.899 324 R CB 1.665 31.918 30.300 -0.079 0.000 1.205 324 R HN 0.399 nan 8.270 nan 0.000 0.450 325 S N 3.189 118.852 115.700 -0.061 0.000 2.537 325 S HA 0.572 5.063 4.470 0.034 0.000 0.275 325 S C -1.180 173.413 174.600 -0.011 0.000 1.272 325 S CA -0.430 57.750 58.200 -0.032 0.000 1.050 325 S CB 0.602 63.789 63.200 -0.022 0.000 0.961 325 S HN 0.367 nan 8.310 nan 0.000 0.496 326 L N 3.773 125.002 121.223 0.010 0.000 2.436 326 L HA 0.491 4.852 4.340 0.034 0.000 0.268 326 L C -0.686 176.213 176.870 0.048 0.000 0.974 326 L CA -0.166 54.689 54.840 0.024 0.000 0.826 326 L CB 2.100 44.170 42.059 0.020 0.000 1.291 326 L HN 0.705 nan 8.230 nan 0.000 0.406 327 S N 2.072 117.797 115.700 0.042 0.000 2.594 327 S HA 0.617 5.107 4.470 0.034 0.000 0.322 327 S C -0.402 174.228 174.600 0.050 0.000 1.085 327 S CA -0.786 57.445 58.200 0.052 0.000 1.116 327 S CB 1.211 64.434 63.200 0.038 0.000 0.979 327 S HN 0.212 nan 8.310 nan 0.000 0.465 328 V N 5.310 125.264 119.914 0.066 0.000 2.397 328 V HA 0.124 4.264 4.120 0.034 0.000 0.262 328 V C 1.357 177.474 176.094 0.038 0.000 1.047 328 V CA -0.137 62.193 62.300 0.051 0.000 1.003 328 V CB -0.328 31.531 31.823 0.060 0.000 1.037 328 V HN 0.983 nan 8.190 nan 0.000 0.480 329 K N 2.387 122.803 120.400 0.026 0.000 2.323 329 K HA 0.241 4.582 4.320 0.034 0.000 0.197 329 K C 0.342 176.949 176.600 0.012 0.000 1.043 329 K CA -0.048 56.250 56.287 0.020 0.000 0.997 329 K CB 0.791 33.301 32.500 0.016 0.000 0.807 329 K HN 0.479 nan 8.250 nan 0.000 0.497 330 E N 1.201 121.406 120.200 0.007 0.000 2.243 330 E HA 0.312 4.683 4.350 0.034 0.000 0.260 330 E C -0.657 175.939 176.600 -0.006 0.000 0.985 330 E CA -0.702 55.698 56.400 0.000 0.000 0.858 330 E CB 1.255 30.954 29.700 -0.002 0.000 1.210 330 E HN 0.028 nan 8.360 nan 0.000 0.411 331 R N 1.263 121.757 120.500 -0.010 0.000 2.560 331 R HA 0.308 4.668 4.340 0.034 0.000 0.270 331 R C -0.429 175.860 176.300 -0.019 0.000 1.074 331 R CA -0.498 55.593 56.100 -0.016 0.000 1.140 331 R CB 0.478 30.770 30.300 -0.013 0.000 1.073 331 R HN 0.434 nan 8.270 nan 0.000 0.527 332 K N 0.908 121.294 120.400 -0.023 0.000 4.405 332 K HA -0.188 4.153 4.320 0.034 0.000 0.287 332 K C -0.483 176.099 176.600 -0.029 0.000 0.905 332 K CA 1.087 57.363 56.287 -0.019 0.000 0.867 332 K CB -1.310 31.182 32.500 -0.014 0.000 1.652 332 K HN 0.901 nan 8.250 nan 0.000 0.435 333 T N -1.725 112.813 114.554 -0.027 0.000 2.930 333 T HA 0.537 4.908 4.350 0.034 0.000 0.290 333 T C -0.620 174.059 174.700 -0.035 0.000 1.052 333 T CA -1.130 60.943 62.100 -0.045 0.000 1.017 333 T CB 2.396 71.247 68.868 -0.029 0.000 1.137 333 T HN 0.067 nan 8.240 nan 0.000 0.511 334 D N 1.086 121.416 120.400 -0.117 0.000 2.391 334 D HA 0.442 5.103 4.640 0.034 0.000 0.245 334 D C -0.439 175.782 176.300 -0.132 0.000 1.069 334 D CA -0.425 53.505 54.000 -0.117 0.000 0.831 334 D CB 1.703 42.211 40.800 -0.487 0.000 1.204 334 D HN 0.564 nan 8.370 nan 0.000 0.503 335 I N 2.322 122.899 120.570 0.011 0.000 2.287 335 I HA 0.113 4.304 4.170 0.034 0.000 0.290 335 I C -0.114 175.904 176.117 -0.164 0.000 1.069 335 I CA -0.656 60.586 61.300 -0.097 0.000 1.237 335 I CB 0.849 38.894 38.000 0.075 0.000 1.418 335 I HN -0.055 nan 8.210 nan 0.000 0.481 336 V N 7.073 126.682 119.914 -0.510 0.000 2.432 336 V HA 0.186 4.327 4.120 0.034 0.000 0.271 336 V C -0.173 175.622 176.094 -0.498 0.000 1.046 336 V CA -0.162 61.838 62.300 -0.500 0.000 0.945 336 V CB 0.379 31.610 31.823 -0.987 0.000 0.992 336 V HN 0.365 nan 8.190 nan 0.000 0.471 337 F N 2.598 122.496 119.950 -0.088 0.000 2.308 337 F HA 0.344 4.891 4.527 0.034 0.000 0.370 337 F C 1.141 176.987 175.800 0.077 0.000 1.100 337 F CA -0.293 57.692 58.000 -0.025 0.000 1.108 337 F CB 1.100 40.041 39.000 -0.098 0.000 1.293 337 F HN 0.447 nan 8.300 nan 0.000 0.478 338 S N 2.068 117.916 115.700 0.246 0.000 2.593 338 S HA 0.266 4.757 4.470 0.034 0.000 0.300 338 S C 1.242 176.022 174.600 0.301 0.000 1.267 338 S CA 0.821 59.203 58.200 0.304 0.000 1.065 338 S CB 0.384 63.775 63.200 0.319 0.000 0.807 338 S HN 1.135 nan 8.310 nan 0.000 0.499 339 G N 1.541 110.531 108.800 0.316 0.000 2.184 339 G HA2 -0.242 3.738 3.960 0.034 0.000 0.264 339 G HA3 -0.242 3.738 3.960 0.034 0.000 0.264 339 G C 0.415 175.446 174.900 0.218 0.000 0.975 339 G CA 0.494 45.757 45.100 0.273 0.000 0.642 339 G HN 0.563 nan 8.290 nan 0.000 0.536 340 L N -1.045 120.309 121.223 0.219 0.000 2.588 340 L HA 0.685 5.046 4.340 0.034 0.000 0.194 340 L C 1.870 178.789 176.870 0.081 0.000 1.070 340 L CA 2.623 57.526 54.840 0.106 0.000 0.852 340 L CB 0.049 42.141 42.059 0.055 0.000 1.199 340 L HN 1.209 nan 8.230 nan 0.000 0.486 341 G N -2.037 106.902 108.800 0.232 0.000 2.350 341 G HA2 0.149 4.130 3.960 0.034 0.000 0.085 341 G HA3 0.149 4.130 3.960 0.034 0.000 0.085 341 G C -1.895 173.288 174.900 0.471 0.000 1.159 341 G CA -0.069 45.224 45.100 0.322 0.000 1.146 341 G HN 0.326 nan 8.290 nan 0.000 0.449 342 W N -1.128 120.244 121.300 0.119 0.000 3.064 342 W HA 0.670 5.353 4.660 0.040 0.000 0.328 342 W C -1.344 175.279 176.519 0.172 0.000 1.210 342 W CA -0.731 56.688 57.345 0.123 0.000 1.178 342 W CB 0.702 30.160 29.460 -0.003 0.000 1.416 342 W HN 1.367 nan 8.180 nan 0.000 0.568 343 V N 1.105 121.284 119.914 0.442 0.000 2.540 343 V HA 0.827 4.967 4.120 0.034 0.000 0.302 343 V C -0.796 175.583 176.094 0.476 0.000 1.035 343 V CA -0.324 62.197 62.300 0.368 0.000 0.873 343 V CB 1.582 33.603 31.823 0.330 0.000 0.992 343 V HN 0.711 nan 8.190 nan 0.000 0.428 344 T N 5.798 120.627 114.554 0.457 0.000 2.767 344 T HA 0.425 4.796 4.350 0.034 0.000 0.288 344 T C -0.305 174.470 174.700 0.125 0.000 0.963 344 T CA -0.101 62.204 62.100 0.343 0.000 1.019 344 T CB 0.579 69.716 68.868 0.448 0.000 0.923 344 T HN 0.934 nan 8.240 nan 0.000 0.468 345 C N 4.326 123.632 119.300 0.011 0.000 2.251 345 C HA 0.317 4.798 4.460 0.034 0.000 0.323 345 C C 1.780 176.697 174.990 -0.121 0.000 1.241 345 C CA -1.084 57.810 59.018 -0.207 0.000 1.601 345 C CB -0.528 27.081 27.740 -0.219 0.000 2.251 345 C HN 0.873 nan 8.230 nan 0.000 0.488 346 N N 1.152 119.774 118.700 -0.130 0.000 2.515 346 N HA -0.011 4.750 4.740 0.034 0.000 0.185 346 N C -0.387 175.081 175.510 -0.071 0.000 1.109 346 N CA 0.637 53.646 53.050 -0.068 0.000 0.903 346 N CB 0.448 38.907 38.487 -0.046 0.000 0.969 346 N HN 0.706 nan 8.380 nan 0.000 0.450 347 D N 0.441 120.777 120.400 -0.105 0.000 2.527 347 D HA 0.384 5.045 4.640 0.034 0.000 0.233 347 D C -2.276 173.989 176.300 -0.058 0.000 1.063 347 D CA -1.326 52.632 54.000 -0.070 0.000 0.880 347 D CB 2.752 43.510 40.800 -0.070 0.000 1.457 347 D HN -0.068 nan 8.370 nan 0.000 0.475 348 P HA 0.372 nan 4.420 nan 0.000 0.281 348 P C 0.522 177.836 177.300 0.023 0.000 1.281 348 P CA -0.088 63.011 63.100 -0.000 0.000 0.811 348 P CB 1.489 33.191 31.700 0.003 0.000 1.154 349 G N -1.056 107.770 108.800 0.043 0.000 2.254 349 G HA2 -0.175 3.806 3.960 0.034 0.000 0.225 349 G HA3 -0.175 3.806 3.960 0.034 0.000 0.225 349 G C 0.453 175.422 174.900 0.116 0.000 1.003 349 G CA 0.138 45.278 45.100 0.067 0.000 0.622 349 G HN 0.824 nan 8.290 nan 0.000 0.507 350 A N 0.075 122.982 122.820 0.145 0.000 2.584 350 A HA 0.483 4.824 4.320 0.034 0.000 0.239 350 A C 0.409 178.130 177.584 0.228 0.000 1.043 350 A CA 1.635 53.832 52.037 0.268 0.000 0.756 350 A CB 0.365 19.503 19.000 0.230 0.000 0.963 350 A HN 0.936 nan 8.150 nan 0.000 0.511 351 Q N 1.393 121.354 119.800 0.269 0.000 2.333 351 Q HA 0.724 5.084 4.340 0.034 0.000 0.268 351 Q C -1.197 174.925 176.000 0.205 0.000 1.007 351 Q CA -0.086 55.813 55.803 0.160 0.000 0.810 351 Q CB 1.028 29.814 28.738 0.081 0.000 1.264 351 Q HN 0.653 nan 8.270 nan 0.000 0.452 352 L N 1.824 123.139 121.223 0.153 0.000 2.409 352 L HA 0.822 5.183 4.340 0.034 0.000 0.255 352 L C -0.990 175.924 176.870 0.074 0.000 1.027 352 L CA -1.376 53.553 54.840 0.148 0.000 0.834 352 L CB 2.259 44.422 42.059 0.173 0.000 1.426 352 L HN 0.218 nan 8.230 nan 0.000 0.411 353 V N 1.628 121.581 119.914 0.066 0.000 2.482 353 V HA 0.518 4.658 4.120 0.034 0.000 0.295 353 V C -0.464 175.657 176.094 0.046 0.000 1.026 353 V CA -0.651 61.650 62.300 0.002 0.000 0.856 353 V CB 2.105 33.922 31.823 -0.010 0.000 1.001 353 V HN 0.516 nan 8.190 nan 0.000 0.424 354 V N 1.854 121.761 119.914 -0.012 0.000 2.513 354 V HA 0.695 4.836 4.120 0.034 0.000 0.299 354 V C -0.485 175.629 176.094 0.032 0.000 1.035 354 V CA -0.451 61.928 62.300 0.131 0.000 0.889 354 V CB 1.661 33.510 31.823 0.042 0.000 0.988 354 V HN 0.886 nan 8.190 nan 0.000 0.440 355 H N 3.049 122.204 119.070 0.141 0.000 2.572 355 H HA 0.912 5.489 4.556 0.034 0.000 0.359 355 H C -0.156 175.277 175.328 0.174 0.000 1.134 355 H CA -0.316 55.786 56.048 0.090 0.000 1.187 355 H CB 2.336 32.099 29.762 0.001 0.000 1.597 355 H HN 1.148 nan 8.280 nan 0.000 0.524 356 A N 3.019 125.974 122.820 0.224 0.000 2.586 356 A HA 0.462 4.803 4.320 0.034 0.000 0.291 356 A C -3.073 174.536 177.584 0.040 0.000 1.062 356 A CA -1.521 50.626 52.037 0.185 0.000 0.666 356 A CB 1.182 20.311 19.000 0.216 0.000 1.281 356 A HN 0.349 nan 8.150 nan 0.000 0.421 357 P HA 0.133 nan 4.420 nan 0.000 0.269 357 P C -0.580 176.582 177.300 -0.230 0.000 1.215 357 P CA -0.141 62.768 63.100 -0.318 0.000 0.780 357 P CB 0.441 31.622 31.700 -0.865 0.000 0.898 358 K N 1.721 122.017 120.400 -0.173 0.000 2.489 358 K HA 0.177 4.517 4.320 0.034 0.000 0.278 358 K C 1.167 177.740 176.600 -0.045 0.000 1.000 358 K CA 1.043 57.291 56.287 -0.065 0.000 1.012 358 K CB -0.674 31.825 32.500 -0.003 0.000 0.903 358 K HN 0.753 nan 8.250 nan 0.000 0.485 359 G N 2.167 110.921 108.800 -0.077 0.000 2.345 359 G HA2 -0.285 3.696 3.960 0.034 0.000 0.218 359 G HA3 -0.285 3.696 3.960 0.034 0.000 0.218 359 G C -0.025 174.709 174.900 -0.276 0.000 1.058 359 G CA 0.018 44.952 45.100 -0.276 0.000 0.632 359 G HN 0.882 nan 8.290 nan 0.000 0.508 360 V N 1.630 121.509 119.914 -0.059 0.000 2.455 360 V HA 0.621 4.761 4.120 0.034 0.000 0.273 360 V C -0.073 176.062 176.094 0.070 0.000 1.045 360 V CA -0.155 62.180 62.300 0.059 0.000 0.976 360 V CB 1.447 33.346 31.823 0.126 0.000 0.993 360 V HN 0.310 nan 8.190 nan 0.000 0.475 361 D N 4.574 125.055 120.400 0.135 0.000 2.304 361 D HA 0.439 5.099 4.640 0.034 0.000 0.250 361 D C -0.587 175.840 176.300 0.212 0.000 1.107 361 D CA 0.169 54.281 54.000 0.187 0.000 0.885 361 D CB 1.636 42.582 40.800 0.245 0.000 1.192 361 D HN 0.546 nan 8.370 nan 0.000 0.436 362 V N 5.338 125.327 119.914 0.126 0.000 2.531 362 V HA 0.632 4.773 4.120 0.034 0.000 0.301 362 V C -0.388 175.714 176.094 0.013 0.000 1.034 362 V CA -0.714 61.506 62.300 -0.134 0.000 0.865 362 V CB 0.796 32.415 31.823 -0.341 0.000 0.995 362 V HN 0.511 nan 8.190 nan 0.000 0.424 363 F N 3.543 123.384 119.950 -0.182 0.000 2.779 363 F HA 0.793 5.339 4.527 0.031 0.000 0.316 363 F C -1.042 174.690 175.800 -0.114 0.000 1.164 363 F CA -1.384 56.547 58.000 -0.116 0.000 0.924 363 F CB 1.669 40.632 39.000 -0.061 0.000 1.348 363 F HN 0.498 nan 8.300 nan 0.000 0.467 364 I N 1.750 122.365 120.570 0.075 0.000 2.525 364 I HA 0.833 5.023 4.170 0.034 0.000 0.301 364 I C -1.014 175.160 176.117 0.095 0.000 0.992 364 I CA -0.813 60.468 61.300 -0.031 0.000 1.162 364 I CB 2.100 40.094 38.000 -0.011 0.000 1.332 364 I HN 1.013 nan 8.210 nan 0.000 0.458 365 R N 3.741 124.213 120.500 -0.047 0.000 2.817 365 R HA 0.456 4.816 4.340 0.034 0.000 0.268 365 R C -1.488 174.746 176.300 -0.110 0.000 1.027 365 R CA -1.009 55.078 56.100 -0.022 0.000 0.928 365 R CB 1.074 31.313 30.300 -0.101 0.000 1.228 365 R HN 0.677 nan 8.270 nan 0.000 0.469 366 Q N 1.159 120.913 119.800 -0.075 0.000 2.337 366 Q HA 0.106 4.466 4.340 0.034 0.000 0.270 366 Q C -0.160 175.735 176.000 -0.175 0.000 1.002 366 Q CA 0.021 55.773 55.803 -0.085 0.000 0.888 366 Q CB 1.188 29.903 28.738 -0.038 0.000 1.222 366 Q HN 0.529 nan 8.270 nan 0.000 0.400 367 S N 1.925 117.533 115.700 -0.154 0.000 2.558 367 S HA -0.018 4.472 4.470 0.034 0.000 0.291 367 S C 0.923 175.384 174.600 -0.232 0.000 1.306 367 S CA -0.198 57.878 58.200 -0.206 0.000 1.056 367 S CB 0.309 63.457 63.200 -0.087 0.000 0.836 367 S HN 0.592 nan 8.310 nan 0.000 0.504 368 L N 4.238 125.243 121.223 -0.364 0.000 2.567 368 L HA 0.193 4.554 4.340 0.034 0.000 0.225 368 L C 0.533 177.314 176.870 -0.148 0.000 1.119 368 L CA -0.055 54.602 54.840 -0.305 0.000 0.871 368 L CB -0.184 41.562 42.059 -0.521 0.000 1.036 368 L HN 0.543 nan 8.230 nan 0.000 0.459 369 I N 0.000 120.509 120.570 -0.102 0.000 2.984 369 I HA 0.000 4.191 4.170 0.034 0.000 0.288 369 I CA 0.000 61.292 61.300 -0.013 0.000 1.566 369 I CB 0.000 38.028 38.000 0.047 0.000 1.214 369 I HN 0.000 nan 8.210 nan 0.000 0.494