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 3brw_1_B DATA FIRST_RESID 78 DATA SEQUENCE KVKLECNPTA RIYRKHFLGK EHFNYYSLDT ALGHLVFSLK YDVIGDQEHL DATA SEQUENCE RLLLRTKCRT YHDVIPISCL TEFPNVVQMA KLVCEDVNVD RFYPVLYPKA DATA SEQUENCE SRLIVTFDEH VISNNFKFGV IYQKLGATSE EELFSTNEES PAFVEFLEFL DATA SEQUENCE GQKVKLQDFK GFRGGLDVTH GQTGTESVYC NFRNKEIMFH VSTKLPYTEG DATA SEQUENCE DAQQLQRKRH IGNDIVAVVF QDENTPFVPD MIASNFLHAY VVVQAEGGGP DATA SEQUENCE DGPLYKVSVT ARDDVPFFGP PLPDPAVFRK GPEFQEFLLT KLINAEYACY DATA SEQUENCE KAEKFAKLEE RTRAALLETL YEELHIHSQS MMGLGGD 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 78 K HA 0.000 nan 4.320 nan 0.000 0.191 78 K C 0.000 176.616 176.600 0.027 0.000 0.988 78 K CA 0.000 56.297 56.287 0.018 0.000 0.838 78 K CB 0.000 32.511 32.500 0.019 0.000 1.064 79 V N 1.053 120.982 119.914 0.025 0.000 3.264 79 V HA 0.400 4.520 4.120 0.000 0.000 0.262 79 V C 0.037 176.152 176.094 0.035 0.000 1.616 79 V CA 1.468 63.791 62.300 0.039 0.000 1.033 79 V CB -0.503 31.349 31.823 0.048 0.000 0.865 79 V HN 1.359 nan 8.190 nan 0.000 0.420 80 K N 1.018 121.429 120.400 0.018 0.000 7.055 80 K HA -0.145 4.175 4.320 0.000 0.000 0.623 80 K C -1.733 174.877 176.600 0.016 0.000 2.571 80 K CA 0.309 56.605 56.287 0.014 0.000 1.982 80 K CB -0.420 32.093 32.500 0.023 0.000 2.344 80 K HN 0.294 nan 8.250 nan 0.000 0.202 81 L N 3.422 124.653 121.223 0.013 0.000 2.334 81 L HA 0.378 4.718 4.340 0.000 0.000 0.270 81 L C 0.567 177.458 176.870 0.035 0.000 1.018 81 L CA 0.158 55.027 54.840 0.048 0.000 0.811 81 L CB 1.481 43.584 42.059 0.074 0.000 1.271 81 L HN 0.732 nan 8.230 nan 0.000 0.443 82 E N 1.169 121.425 120.200 0.093 0.000 2.598 82 E HA 0.169 4.519 4.350 0.000 0.000 0.233 82 E C -0.175 176.301 176.600 -0.207 0.000 1.173 82 E CA -0.362 56.049 56.400 0.018 0.000 1.473 82 E CB 0.233 29.979 29.700 0.076 0.000 1.398 82 E HN 0.631 nan 8.360 nan 0.000 0.431 83 C N -0.510 118.464 119.300 -0.543 0.000 2.396 83 C HA 0.393 4.853 4.460 0.000 0.000 0.359 83 C C 0.782 175.549 174.990 -0.372 0.000 1.307 83 C CA -1.378 57.095 59.018 -0.907 0.000 2.392 83 C CB 0.249 27.379 27.740 -1.017 0.000 2.245 83 C HN 0.311 nan 8.230 nan 0.000 0.615 84 N N 2.318 120.841 118.700 -0.294 0.000 2.427 84 N HA 0.196 4.936 4.740 0.000 0.000 0.269 84 N C -0.758 174.671 175.510 -0.135 0.000 1.235 84 N CA -1.702 51.254 53.050 -0.157 0.000 0.934 84 N CB 0.468 38.877 38.487 -0.128 0.000 1.121 84 N HN 0.556 nan 8.380 nan 0.000 0.480 85 P HA -0.110 nan 4.420 nan 0.000 0.217 85 P C 1.026 178.283 177.300 -0.072 0.000 1.151 85 P CA 1.236 64.291 63.100 -0.075 0.000 0.828 85 P CB -0.130 31.545 31.700 -0.042 0.000 0.788 86 T N -1.634 112.886 114.554 -0.057 0.000 2.803 86 T HA -0.097 4.253 4.350 0.000 0.000 0.269 86 T C 2.065 176.756 174.700 -0.016 0.000 1.052 86 T CA 1.314 63.392 62.100 -0.036 0.000 1.136 86 T CB -1.159 67.717 68.868 0.014 0.000 0.864 86 T HN 0.065 nan 8.240 nan 0.000 0.467 87 A N 2.950 125.741 122.820 -0.049 0.000 1.978 87 A HA -0.114 4.206 4.320 0.000 0.000 0.220 87 A C 2.403 179.977 177.584 -0.017 0.000 1.170 87 A CA 1.578 53.580 52.037 -0.058 0.000 0.636 87 A CB -0.548 18.381 19.000 -0.120 0.000 0.810 87 A HN 0.751 nan 8.150 nan 0.000 0.448 88 R N -0.719 119.773 120.500 -0.013 0.000 2.509 88 R HA 0.374 4.714 4.340 0.000 0.000 0.300 88 R C 0.937 177.269 176.300 0.053 0.000 0.985 88 R CA 0.154 56.262 56.100 0.013 0.000 1.092 88 R CB -0.358 29.929 30.300 -0.022 0.000 1.237 88 R HN 0.452 nan 8.270 nan 0.000 0.546 89 I N 0.615 121.234 120.570 0.082 0.000 2.202 89 I HA -0.248 3.922 4.170 0.000 0.000 0.242 89 I C 2.194 178.494 176.117 0.306 0.000 1.091 89 I CA 1.427 62.823 61.300 0.159 0.000 1.368 89 I CB -0.456 37.562 38.000 0.029 0.000 1.058 89 I HN 0.075 nan 8.210 nan 0.000 0.410 90 Y N 2.049 122.474 120.300 0.208 0.000 2.040 90 Y HA -0.418 4.132 4.550 0.000 0.000 0.275 90 Y C 2.867 178.877 175.900 0.182 0.000 1.171 90 Y CA 2.438 60.691 58.100 0.255 0.000 1.123 90 Y CB -0.299 38.189 38.460 0.048 0.000 0.963 90 Y HN 0.007 nan 8.280 nan 0.000 0.493 91 R N 0.817 121.446 120.500 0.216 0.000 2.119 91 R HA -0.230 4.110 4.340 0.000 0.000 0.246 91 R C 2.302 178.571 176.300 -0.052 0.000 1.146 91 R CA 2.389 58.533 56.100 0.073 0.000 0.962 91 R CB -0.467 29.871 30.300 0.063 0.000 0.863 91 R HN 0.380 nan 8.270 nan 0.000 0.442 92 K N -1.701 118.649 120.400 -0.083 0.000 2.116 92 K HA -0.083 4.237 4.320 0.000 0.000 0.203 92 K C 1.512 177.853 176.600 -0.432 0.000 1.052 92 K CA 1.345 57.470 56.287 -0.270 0.000 0.952 92 K CB 0.096 32.386 32.500 -0.348 0.000 0.729 92 K HN 0.427 nan 8.250 nan 0.000 0.446 93 H N -2.134 116.851 119.070 -0.141 0.000 2.681 93 H HA 0.084 4.640 4.556 0.000 0.000 0.268 93 H C 1.362 176.388 175.328 -0.504 0.000 0.967 93 H CA 0.546 56.413 56.048 -0.301 0.000 1.233 93 H CB 0.430 29.976 29.762 -0.361 0.000 1.445 93 H HN 0.108 nan 8.280 nan 0.000 0.494 94 F N 0.643 120.366 119.950 -0.378 0.000 2.343 94 F HA 0.086 4.613 4.527 0.000 0.000 0.286 94 F C 1.001 176.306 175.800 -0.825 0.000 1.057 94 F CA -0.313 57.205 58.000 -0.803 0.000 1.365 94 F CB -0.083 38.043 39.000 -1.456 0.000 1.114 94 F HN -0.097 nan 8.300 nan 0.000 0.545 95 L N 0.709 121.625 121.223 -0.511 0.000 2.525 95 L HA 0.311 4.651 4.340 0.000 0.000 0.278 95 L C 1.171 177.984 176.870 -0.095 0.000 1.218 95 L CA 0.944 55.650 54.840 -0.223 0.000 0.878 95 L CB 0.301 42.321 42.059 -0.065 0.000 1.127 95 L HN 0.550 nan 8.230 nan 0.000 0.492 96 G N 2.632 111.432 108.800 0.000 0.000 2.205 96 G HA2 -0.267 3.693 3.960 0.000 0.000 0.261 96 G HA3 -0.267 3.693 3.960 0.000 0.000 0.261 96 G C 0.446 175.345 174.900 -0.002 0.000 0.980 96 G CA 0.599 45.697 45.100 -0.003 0.000 0.632 96 G HN 0.622 nan 8.290 nan 0.000 0.533 97 K N 0.285 120.693 120.400 0.013 0.000 2.306 97 K HA 0.497 4.817 4.320 0.000 0.000 0.236 97 K C -0.282 176.372 176.600 0.091 0.000 1.013 97 K CA -0.937 55.356 56.287 0.010 0.000 0.857 97 K CB 1.490 33.959 32.500 -0.052 0.000 1.214 97 K HN 0.198 nan 8.250 nan 0.000 0.449 98 E N 3.259 123.460 120.200 0.003 0.000 2.238 98 E HA -0.037 4.313 4.350 0.000 0.000 0.264 98 E C -0.127 176.450 176.600 -0.038 0.000 1.136 98 E CA 0.409 56.761 56.400 -0.080 0.000 0.929 98 E CB -0.023 29.625 29.700 -0.088 0.000 1.010 98 E HN 0.487 nan 8.360 nan 0.000 0.440 99 H N 1.441 120.343 119.070 -0.280 0.000 3.048 99 H HA 0.508 5.064 4.556 0.000 0.000 0.296 99 H C -1.053 173.947 175.328 -0.546 0.000 1.508 99 H CA -1.201 54.733 56.048 -0.191 0.000 1.250 99 H CB 0.822 30.696 29.762 0.187 0.000 1.896 99 H HN 0.215 nan 8.280 nan 0.000 0.604 100 F N 0.131 120.134 119.950 0.089 0.000 2.591 100 F HA 0.377 4.904 4.527 0.000 0.000 0.309 100 F C -0.426 175.340 175.800 -0.056 0.000 1.098 100 F CA -0.850 57.087 58.000 -0.105 0.000 0.937 100 F CB 2.252 41.218 39.000 -0.056 0.000 1.250 100 F HN 0.389 nan 8.300 nan 0.000 0.447 101 N N 1.959 120.637 118.700 -0.038 0.000 2.269 101 N HA 0.498 5.238 4.740 0.000 0.000 0.304 101 N C -1.798 173.611 175.510 -0.168 0.000 1.072 101 N CA -0.740 52.322 53.050 0.019 0.000 0.802 101 N CB 2.490 41.045 38.487 0.114 0.000 1.348 101 N HN 0.512 nan 8.380 nan 0.000 0.484 102 Y N 0.234 120.669 120.300 0.226 0.000 2.492 102 Y HA 0.340 4.890 4.550 0.000 0.000 0.346 102 Y C -0.447 175.741 175.900 0.481 0.000 0.997 102 Y CA -1.121 57.156 58.100 0.294 0.000 1.025 102 Y CB 1.405 40.045 38.460 0.300 0.000 1.263 102 Y HN 0.475 nan 8.280 nan 0.000 0.454 103 Y N -0.421 120.229 120.300 0.582 0.000 2.528 103 Y HA 0.885 5.435 4.550 0.000 0.000 0.335 103 Y C -0.295 175.920 175.900 0.525 0.000 1.093 103 Y CA -1.327 57.094 58.100 0.535 0.000 1.134 103 Y CB 2.071 40.691 38.460 0.266 0.000 1.253 103 Y HN 0.508 nan 8.280 nan 0.000 0.478 104 S N 1.879 117.910 115.700 0.552 0.000 2.558 104 S HA 0.460 4.930 4.470 0.000 0.000 0.277 104 S C -2.430 172.221 174.600 0.084 0.000 1.143 104 S CA -0.797 57.480 58.200 0.129 0.000 0.865 104 S CB 1.160 63.887 63.200 -0.788 0.000 1.102 104 S HN 0.982 nan 8.310 nan 0.000 0.454 105 L N 3.906 125.124 121.223 -0.008 0.000 2.277 105 L HA 0.536 4.876 4.340 0.000 0.000 0.284 105 L C -0.359 176.390 176.870 -0.203 0.000 1.028 105 L CA -0.193 54.526 54.840 -0.202 0.000 0.835 105 L CB 0.966 42.889 42.059 -0.226 0.000 1.215 105 L HN 0.710 nan 8.230 nan 0.000 0.425 106 D N 2.518 122.792 120.400 -0.211 0.000 2.383 106 D HA -0.051 4.589 4.640 0.000 0.000 0.252 106 D C 1.083 177.291 176.300 -0.153 0.000 1.166 106 D CA 0.375 54.277 54.000 -0.163 0.000 0.879 106 D CB 1.821 42.549 40.800 -0.120 0.000 1.164 106 D HN 0.728 nan 8.370 nan 0.000 0.462 107 T N 1.633 116.115 114.554 -0.120 0.000 3.007 107 T HA -0.033 4.317 4.350 0.000 0.000 0.270 107 T C 1.249 175.900 174.700 -0.082 0.000 1.107 107 T CA 1.431 63.471 62.100 -0.101 0.000 1.118 107 T CB 0.154 68.976 68.868 -0.076 0.000 0.889 107 T HN 0.393 nan 8.240 nan 0.000 0.506 108 A N -0.185 122.592 122.820 -0.072 0.000 2.070 108 A HA 0.551 4.871 4.320 0.000 0.000 0.202 108 A C 1.969 179.529 177.584 -0.040 0.000 1.277 108 A CA -0.096 51.911 52.037 -0.049 0.000 0.872 108 A CB 0.028 19.006 19.000 -0.037 0.000 0.933 108 A HN 0.489 nan 8.150 nan 0.000 0.475 109 L N -1.019 120.176 121.223 -0.047 0.000 2.590 109 L HA 0.358 4.698 4.340 0.000 0.000 0.227 109 L C 1.385 178.237 176.870 -0.030 0.000 1.099 109 L CA 0.568 55.398 54.840 -0.018 0.000 0.872 109 L CB 0.237 42.296 42.059 0.000 0.000 1.088 109 L HN 0.626 nan 8.230 nan 0.000 0.479 110 G N -0.453 108.286 108.800 -0.101 0.000 2.527 110 G HA2 -0.213 3.747 3.960 0.000 0.000 0.227 110 G HA3 -0.213 3.747 3.960 0.000 0.000 0.227 110 G C -0.362 174.382 174.900 -0.260 0.000 1.291 110 G CA -0.620 44.373 45.100 -0.180 0.000 0.904 110 G HN 0.193 nan 8.290 nan 0.000 0.577 111 H N -0.034 118.915 119.070 -0.201 0.000 2.707 111 H HA 0.518 5.074 4.556 0.000 0.000 0.359 111 H C 0.247 175.522 175.328 -0.089 0.000 1.113 111 H CA 0.667 56.522 56.048 -0.320 0.000 1.422 111 H CB 0.675 30.174 29.762 -0.439 0.000 1.443 111 H HN 0.449 nan 8.280 nan 0.000 0.591 112 L N 2.446 123.750 121.223 0.136 0.000 2.438 112 L HA 0.309 4.649 4.340 0.000 0.000 0.270 112 L C -0.624 176.511 176.870 0.442 0.000 0.972 112 L CA -0.834 54.168 54.840 0.270 0.000 0.831 112 L CB 2.296 44.505 42.059 0.251 0.000 1.273 112 L HN 0.241 nan 8.230 nan 0.000 0.405 113 V N 3.303 123.443 119.914 0.376 0.000 2.305 113 V HA 0.323 4.443 4.120 0.000 0.000 0.275 113 V C -0.583 175.769 176.094 0.431 0.000 1.020 113 V CA -0.362 62.171 62.300 0.389 0.000 0.811 113 V CB 1.365 33.295 31.823 0.178 0.000 1.031 113 V HN 0.420 nan 8.190 nan 0.000 0.439 114 F N 3.540 123.683 119.950 0.320 0.000 2.404 114 F HA 0.683 5.210 4.527 0.000 0.000 0.345 114 F C 0.505 176.433 175.800 0.213 0.000 1.110 114 F CA -0.557 57.572 58.000 0.214 0.000 1.130 114 F CB 1.589 40.623 39.000 0.056 0.000 1.129 114 F HN 0.393 nan 8.300 nan 0.000 0.500 115 S N 6.431 122.102 115.700 -0.049 0.000 2.502 115 S HA 0.783 5.253 4.470 0.000 0.000 0.304 115 S C -1.102 173.302 174.600 -0.327 0.000 1.097 115 S CA -0.633 57.454 58.200 -0.189 0.000 1.045 115 S CB 1.567 64.593 63.200 -0.290 0.000 1.019 115 S HN 0.620 nan 8.310 nan 0.000 0.481 116 L N 0.489 121.684 121.223 -0.047 0.000 2.371 116 L HA 0.846 5.186 4.340 0.000 0.000 0.262 116 L C -0.878 176.323 176.870 0.551 0.000 1.006 116 L CA -0.708 54.245 54.840 0.188 0.000 0.818 116 L CB 1.668 43.650 42.059 -0.129 0.000 1.354 116 L HN 0.518 nan 8.230 nan 0.000 0.415 117 K N 1.280 121.965 120.400 0.475 0.000 2.498 117 K HA 0.424 4.744 4.320 0.000 0.000 0.254 117 K C -2.202 174.557 176.600 0.265 0.000 0.933 117 K CA -0.690 55.784 56.287 0.311 0.000 0.806 117 K CB 2.265 34.737 32.500 -0.047 0.000 1.301 117 K HN 0.838 nan 8.250 nan 0.000 0.432 118 Y N 3.107 123.483 120.300 0.127 0.000 2.328 118 Y HA 0.384 4.934 4.550 0.000 0.000 0.337 118 Y C -1.235 174.630 175.900 -0.058 0.000 0.966 118 Y CA -0.397 57.751 58.100 0.080 0.000 1.136 118 Y CB 1.334 39.917 38.460 0.205 0.000 1.170 118 Y HN 0.521 nan 8.280 nan 0.000 0.470 119 D N 5.233 125.186 120.400 -0.744 0.000 2.863 119 D HA 0.332 4.972 4.640 0.000 0.000 0.245 119 D C -1.660 174.108 176.300 -0.887 0.000 1.211 119 D CA -0.256 53.272 54.000 -0.786 0.000 0.888 119 D CB 2.570 43.026 40.800 -0.573 0.000 1.483 119 D HN 0.423 nan 8.370 nan 0.000 0.533 120 V N 5.073 124.645 119.914 -0.569 0.000 2.328 120 V HA 0.390 4.510 4.120 0.000 0.000 0.278 120 V C 0.024 176.033 176.094 -0.141 0.000 1.021 120 V CA -0.646 61.456 62.300 -0.331 0.000 0.838 120 V CB 1.295 32.965 31.823 -0.256 0.000 0.999 120 V HN 0.435 nan 8.190 nan 0.000 0.447 121 I N 4.493 125.038 120.570 -0.040 0.000 2.362 121 I HA 0.596 4.766 4.170 0.000 0.000 0.289 121 I C 1.138 177.261 176.117 0.009 0.000 0.994 121 I CA 0.543 61.850 61.300 0.012 0.000 1.158 121 I CB 0.722 38.765 38.000 0.071 0.000 1.315 121 I HN 0.790 nan 8.210 nan 0.000 0.451 122 G N 6.895 115.694 108.800 -0.001 0.000 3.181 122 G HA2 -0.344 3.616 3.960 0.000 0.000 0.322 122 G HA3 -0.344 3.616 3.960 0.000 0.000 0.322 122 G C 0.097 174.994 174.900 -0.004 0.000 1.246 122 G CA 0.926 46.026 45.100 -0.000 0.000 0.989 122 G HN 0.816 nan 8.290 nan 0.000 0.607 123 D N -1.744 118.655 120.400 -0.000 0.000 2.969 123 D HA 0.405 5.045 4.640 0.000 0.000 0.317 123 D C 0.061 176.364 176.300 0.004 0.000 1.650 123 D CA 0.201 54.199 54.000 -0.002 0.000 0.789 123 D CB 0.099 40.902 40.800 0.004 0.000 1.277 123 D HN 0.482 nan 8.370 nan 0.000 0.463 124 Q N 1.899 121.706 119.800 0.012 0.000 2.423 124 Q HA 0.206 4.546 4.340 0.000 0.000 0.235 124 Q C -0.598 175.420 176.000 0.030 0.000 1.100 124 Q CA -0.026 55.792 55.803 0.026 0.000 0.908 124 Q CB 0.499 29.259 28.738 0.035 0.000 1.312 124 Q HN 0.295 nan 8.270 nan 0.000 0.497 125 E N 4.745 124.953 120.200 0.013 0.000 2.328 125 E HA 0.020 4.370 4.350 0.000 0.000 0.265 125 E C 0.056 176.680 176.600 0.039 0.000 1.057 125 E CA 0.109 56.502 56.400 -0.012 0.000 0.916 125 E CB 0.237 29.976 29.700 0.064 0.000 0.993 125 E HN 0.674 nan 8.360 nan 0.000 0.446 126 H N 2.023 121.083 119.070 -0.016 0.000 2.713 126 H HA 0.687 5.243 4.556 0.000 0.000 0.340 126 H C -1.177 174.195 175.328 0.074 0.000 1.271 126 H CA -1.236 54.818 56.048 0.010 0.000 1.306 126 H CB 1.451 31.197 29.762 -0.026 0.000 1.839 126 H HN 0.331 nan 8.280 nan 0.000 0.627 127 L N 1.357 122.735 121.223 0.259 0.000 2.596 127 L HA 0.321 4.661 4.340 0.000 0.000 0.265 127 L C -0.815 176.204 176.870 0.249 0.000 0.962 127 L CA -0.379 54.606 54.840 0.242 0.000 0.891 127 L CB 1.545 43.751 42.059 0.245 0.000 1.248 127 L HN 0.790 nan 8.230 nan 0.000 0.410 128 R N 5.456 126.101 120.500 0.240 0.000 2.229 128 R HA 0.726 5.066 4.340 0.000 0.000 0.328 128 R C -1.580 174.927 176.300 0.346 0.000 1.009 128 R CA -0.440 55.779 56.100 0.198 0.000 0.864 128 R CB 0.577 30.909 30.300 0.053 0.000 1.085 128 R HN 0.737 nan 8.270 nan 0.000 0.453 129 L N 4.968 126.377 121.223 0.310 0.000 2.334 129 L HA 0.617 4.957 4.340 0.000 0.000 0.273 129 L C -1.028 176.122 176.870 0.467 0.000 1.013 129 L CA -1.300 53.774 54.840 0.389 0.000 0.816 129 L CB 1.836 44.140 42.059 0.409 0.000 1.278 129 L HN 0.501 nan 8.230 nan 0.000 0.431 130 L N 3.814 125.315 121.223 0.464 0.000 2.596 130 L HA 0.525 4.865 4.340 0.000 0.000 0.265 130 L C -1.694 175.461 176.870 0.475 0.000 0.962 130 L CA -0.194 54.902 54.840 0.428 0.000 0.891 130 L CB 1.778 44.004 42.059 0.278 0.000 1.248 130 L HN 0.506 nan 8.230 nan 0.000 0.410 131 L N 4.672 126.194 121.223 0.499 0.000 2.316 131 L HA 0.632 4.972 4.340 0.000 0.000 0.280 131 L C -0.478 176.635 176.870 0.406 0.000 1.006 131 L CA -0.220 54.911 54.840 0.485 0.000 0.836 131 L CB 1.129 43.360 42.059 0.287 0.000 1.221 131 L HN 0.592 nan 8.230 nan 0.000 0.418 132 R N 2.899 123.608 120.500 0.348 0.000 2.248 132 R HA 0.400 4.740 4.340 0.000 0.000 0.328 132 R C 0.024 176.486 176.300 0.271 0.000 1.067 132 R CA 0.000 56.278 56.100 0.297 0.000 0.924 132 R CB 0.993 31.437 30.300 0.241 0.000 1.013 132 R HN 0.716 nan 8.270 nan 0.000 0.454 133 T N 0.301 115.014 114.554 0.266 0.000 2.948 133 T HA 0.176 4.526 4.350 0.000 0.000 0.285 133 T C 1.019 175.830 174.700 0.185 0.000 1.019 133 T CA -0.950 61.289 62.100 0.231 0.000 1.013 133 T CB 1.059 70.110 68.868 0.305 0.000 1.117 133 T HN 0.692 nan 8.240 nan 0.000 0.533 134 K N 0.257 120.746 120.400 0.149 0.000 2.574 134 K HA 0.054 4.374 4.320 0.000 0.000 0.193 134 K C 1.389 178.063 176.600 0.124 0.000 1.035 134 K CA 1.436 57.801 56.287 0.130 0.000 0.982 134 K CB -0.794 31.770 32.500 0.105 0.000 0.795 134 K HN 0.625 nan 8.250 nan 0.000 0.491 135 C N -2.333 117.036 119.300 0.115 0.000 3.774 135 C HA 0.382 4.842 4.460 0.000 0.000 0.575 135 C C 1.077 176.091 174.990 0.040 0.000 1.308 135 C CA -0.790 58.276 59.018 0.081 0.000 2.576 135 C CB 0.219 28.000 27.740 0.068 0.000 3.741 135 C HN 0.303 nan 8.230 nan 0.000 0.502 136 R N 1.175 121.673 120.500 -0.004 0.000 2.942 136 R HA 0.737 5.077 4.340 0.000 0.000 0.212 136 R C -0.686 175.552 176.300 -0.103 0.000 1.562 136 R CA 0.312 56.328 56.100 -0.140 0.000 0.941 136 R CB -0.230 29.826 30.300 -0.408 0.000 2.365 136 R HN 0.250 nan 8.270 nan 0.000 0.524 137 T N 0.518 114.911 114.554 -0.268 0.000 4.374 137 T HA 0.248 4.598 4.350 0.000 0.000 0.374 137 T C -1.882 172.769 174.700 -0.082 0.000 0.869 137 T CA -0.523 61.551 62.100 -0.043 0.000 0.976 137 T CB -0.181 68.746 68.868 0.099 0.000 1.201 137 T HN 0.363 nan 8.240 nan 0.000 0.452 138 Y N 4.460 124.866 120.300 0.177 0.000 2.299 138 Y HA 0.601 5.151 4.550 0.000 0.000 0.326 138 Y C 0.943 176.998 175.900 0.259 0.000 1.164 138 Y CA -0.574 57.633 58.100 0.179 0.000 1.234 138 Y CB 0.890 39.428 38.460 0.129 0.000 1.219 138 Y HN 0.600 nan 8.280 nan 0.000 0.497 139 H N 1.833 121.067 119.070 0.273 0.000 2.821 139 H HA 0.490 5.046 4.556 0.000 0.000 0.373 139 H C -1.831 173.615 175.328 0.197 0.000 1.165 139 H CA -0.767 55.421 56.048 0.234 0.000 1.154 139 H CB 2.373 32.245 29.762 0.183 0.000 1.765 139 H HN 0.773 nan 8.280 nan 0.000 0.549 140 D N 1.992 122.027 120.400 -0.607 0.000 2.720 140 D HA 0.095 4.735 4.640 0.000 0.000 0.239 140 D C -0.837 175.230 176.300 -0.389 0.000 1.218 140 D CA -0.240 53.508 54.000 -0.420 0.000 0.748 140 D CB 1.738 42.488 40.800 -0.084 0.000 1.387 140 D HN 0.320 nan 8.370 nan 0.000 0.438 141 V N 0.503 120.276 119.914 -0.236 0.000 2.838 141 V HA 0.392 4.512 4.120 0.000 0.000 0.363 141 V C 0.771 176.849 176.094 -0.027 0.000 1.324 141 V CA -0.697 61.531 62.300 -0.120 0.000 1.220 141 V CB -0.813 30.902 31.823 -0.179 0.000 1.328 141 V HN 0.517 nan 8.190 nan 0.000 0.595 142 I N 0.362 120.935 120.570 0.005 0.000 2.741 142 I HA 0.379 4.549 4.170 0.000 0.000 0.288 142 I C -2.090 174.069 176.117 0.070 0.000 1.192 142 I CA -1.232 60.086 61.300 0.029 0.000 1.426 142 I CB -0.063 37.955 38.000 0.030 0.000 1.367 142 I HN 0.153 nan 8.210 nan 0.000 0.563 143 P HA 0.469 nan 4.420 nan 0.000 0.292 143 P C -0.869 176.458 177.300 0.045 0.000 1.287 143 P CA -0.320 62.832 63.100 0.085 0.000 0.800 143 P CB 1.978 33.720 31.700 0.070 0.000 0.945 144 I N 2.447 123.038 120.570 0.035 0.000 2.533 144 I HA 0.471 4.641 4.170 0.000 0.000 0.290 144 I C -1.004 175.084 176.117 -0.049 0.000 1.056 144 I CA -0.162 61.125 61.300 -0.022 0.000 1.057 144 I CB 1.854 39.821 38.000 -0.055 0.000 1.240 144 I HN 0.454 nan 8.210 nan 0.000 0.423 145 S N 4.929 120.595 115.700 -0.057 0.000 2.619 145 S HA 0.405 4.875 4.470 0.000 0.000 0.280 145 S C 0.311 174.870 174.600 -0.069 0.000 1.150 145 S CA -0.311 57.856 58.200 -0.055 0.000 0.978 145 S CB 1.140 64.332 63.200 -0.014 0.000 1.041 145 S HN 1.082 nan 8.310 nan 0.000 0.485 146 C N 2.717 121.963 119.300 -0.090 0.000 4.301 146 C HA -0.186 4.274 4.460 0.000 0.000 0.284 146 C C 1.903 176.848 174.990 -0.074 0.000 1.517 146 C CA 0.864 59.839 59.018 -0.073 0.000 1.925 146 C CB -2.884 24.834 27.740 -0.036 0.000 1.531 146 C HN 0.980 nan 8.230 nan 0.000 0.756 147 L N 0.219 121.386 121.223 -0.094 0.000 2.187 147 L HA -0.170 4.170 4.340 0.000 0.000 0.213 147 L C 1.978 178.789 176.870 -0.098 0.000 1.100 147 L CA 2.510 57.298 54.840 -0.086 0.000 0.765 147 L CB -0.268 41.735 42.059 -0.093 0.000 0.904 147 L HN 0.649 nan 8.230 nan 0.000 0.437 148 T N -1.814 112.649 114.554 -0.152 0.000 11.562 148 T HA -0.297 4.053 4.350 0.000 0.000 0.412 148 T C 0.558 175.198 174.700 -0.100 0.000 1.498 148 T CA 1.682 63.699 62.100 -0.139 0.000 2.462 148 T CB -0.873 67.957 68.868 -0.064 0.000 2.836 148 T HN 0.441 nan 8.240 nan 0.000 0.936 149 E N 1.585 121.744 120.200 -0.069 0.000 1.909 149 E HA 0.145 4.495 4.350 0.000 0.000 0.253 149 E C -0.181 176.397 176.600 -0.036 0.000 1.268 149 E CA 0.156 56.541 56.400 -0.025 0.000 0.999 149 E CB -0.495 29.192 29.700 -0.021 0.000 1.072 149 E HN 0.424 nan 8.360 nan 0.000 0.428 150 F N 4.806 124.710 119.950 -0.077 0.000 2.590 150 F HA -0.010 4.517 4.527 0.000 0.000 0.389 150 F C -1.187 174.566 175.800 -0.079 0.000 1.049 150 F CA -1.264 56.679 58.000 -0.095 0.000 1.199 150 F CB 0.082 38.996 39.000 -0.143 0.000 1.058 150 F HN 0.264 nan 8.300 nan 0.000 0.556 151 P HA 0.023 nan 4.420 nan 0.000 0.269 151 P C -0.902 176.425 177.300 0.046 0.000 1.209 151 P CA -0.387 62.753 63.100 0.066 0.000 0.776 151 P CB 0.431 32.161 31.700 0.050 0.000 0.876 152 N N 0.623 119.318 118.700 -0.008 0.000 2.444 152 N HA -0.027 4.713 4.740 0.000 0.000 0.255 152 N C 1.113 176.565 175.510 -0.098 0.000 1.255 152 N CA -0.558 52.455 53.050 -0.063 0.000 0.933 152 N CB -0.075 38.374 38.487 -0.063 0.000 1.143 152 N HN 0.110 nan 8.380 nan 0.000 0.453 153 V N 1.467 121.259 119.914 -0.202 0.000 2.317 153 V HA -0.283 3.837 4.120 0.000 0.000 0.251 153 V C 1.778 177.717 176.094 -0.258 0.000 1.065 153 V CA 2.138 64.243 62.300 -0.325 0.000 1.049 153 V CB -0.488 30.889 31.823 -0.744 0.000 0.651 153 V HN 0.614 nan 8.190 nan 0.000 0.450 154 V N -0.386 119.465 119.914 -0.104 0.000 2.295 154 V HA -0.318 3.802 4.120 0.000 0.000 0.246 154 V C 2.471 178.537 176.094 -0.046 0.000 1.049 154 V CA 2.531 64.845 62.300 0.023 0.000 1.024 154 V CB -0.798 31.065 31.823 0.066 0.000 0.648 154 V HN 0.621 nan 8.190 nan 0.000 0.447 155 Q N -0.957 118.817 119.800 -0.044 0.000 2.096 155 Q HA -0.222 4.118 4.340 0.000 0.000 0.204 155 Q C 2.297 178.277 176.000 -0.035 0.000 0.982 155 Q CA 1.812 57.594 55.803 -0.034 0.000 0.850 155 Q CB -0.237 28.490 28.738 -0.018 0.000 0.901 155 Q HN 0.566 nan 8.270 nan 0.000 0.422 156 M N -0.365 119.227 119.600 -0.014 0.000 2.117 156 M HA -0.163 4.317 4.480 0.000 0.000 0.262 156 M C 2.287 178.583 176.300 -0.007 0.000 1.065 156 M CA 1.394 56.738 55.300 0.074 0.000 1.114 156 M CB -0.212 32.508 32.600 0.199 0.000 1.361 156 M HN 0.264 nan 8.290 nan 0.000 0.408 157 A N 0.203 122.819 122.820 -0.340 0.000 1.898 157 A HA -0.151 4.169 4.320 0.000 0.000 0.216 157 A C 2.052 179.432 177.584 -0.341 0.000 1.181 157 A CA 1.459 53.028 52.037 -0.780 0.000 0.620 157 A CB -0.492 17.882 19.000 -1.044 0.000 0.819 157 A HN 0.388 nan 8.150 nan 0.000 0.442 158 K N -0.434 119.853 120.400 -0.189 0.000 2.283 158 K HA 0.009 4.329 4.320 0.000 0.000 0.202 158 K C 1.702 178.244 176.600 -0.097 0.000 1.048 158 K CA 0.759 56.972 56.287 -0.123 0.000 0.948 158 K CB -0.309 32.146 32.500 -0.075 0.000 0.742 158 K HN 0.489 nan 8.250 nan 0.000 0.458 159 L N 0.023 121.205 121.223 -0.069 0.000 2.056 159 L HA -0.141 4.199 4.340 0.000 0.000 0.207 159 L C 2.277 179.128 176.870 -0.032 0.000 1.078 159 L CA 0.830 55.654 54.840 -0.027 0.000 0.749 159 L CB -0.218 41.852 42.059 0.018 0.000 0.901 159 L HN -0.022 nan 8.230 nan 0.000 0.433 160 V N -1.910 117.975 119.914 -0.048 0.000 3.354 160 V HA -0.011 4.109 4.120 0.000 0.000 0.258 160 V C 0.226 176.213 176.094 -0.178 0.000 1.159 160 V CA 0.367 62.646 62.300 -0.034 0.000 1.125 160 V CB 0.722 32.591 31.823 0.076 0.000 0.774 160 V HN 0.553 nan 8.190 nan 0.000 0.464 161 C N 1.193 120.338 119.300 -0.258 0.000 2.887 161 C HA 0.335 4.796 4.460 0.000 0.000 0.379 161 C C 1.242 176.090 174.990 -0.237 0.000 1.064 161 C CA -0.343 58.443 59.018 -0.386 0.000 1.282 161 C CB 0.855 28.161 27.740 -0.724 0.000 1.749 161 C HN 0.624 nan 8.230 nan 0.000 0.489 162 E N 1.665 121.766 120.200 -0.165 0.000 2.358 162 E HA -0.135 4.215 4.350 0.000 0.000 0.195 162 E C 0.726 177.272 176.600 -0.091 0.000 1.010 162 E CA 1.328 57.666 56.400 -0.104 0.000 0.856 162 E CB -0.006 29.654 29.700 -0.068 0.000 0.795 162 E HN 0.837 nan 8.360 nan 0.000 0.504 163 D N 1.010 121.345 120.400 -0.108 0.000 2.218 163 D HA -0.052 4.588 4.640 0.000 0.000 0.204 163 D C 0.204 176.462 176.300 -0.070 0.000 0.976 163 D CA 0.547 54.503 54.000 -0.074 0.000 0.853 163 D CB 0.192 40.956 40.800 -0.060 0.000 0.939 163 D HN -0.021 nan 8.370 nan 0.000 0.481 164 V N 1.436 121.295 119.914 -0.091 0.000 2.493 164 V HA -0.011 4.109 4.120 0.000 0.000 0.292 164 V C 0.249 176.309 176.094 -0.056 0.000 1.016 164 V CA 0.286 62.545 62.300 -0.068 0.000 1.097 164 V CB 0.559 32.346 31.823 -0.059 0.000 0.947 164 V HN 0.155 nan 8.190 nan 0.000 0.479 165 N N 4.474 123.138 118.700 -0.059 0.000 2.664 165 N HA 0.520 5.260 4.740 0.000 0.000 0.257 165 N C -1.340 174.122 175.510 -0.080 0.000 1.108 165 N CA -0.070 52.946 53.050 -0.058 0.000 0.822 165 N CB 1.577 40.035 38.487 -0.049 0.000 1.199 165 N HN 0.439 nan 8.380 nan 0.000 0.529 166 V N 2.189 122.048 119.914 -0.092 0.000 3.087 166 V HA 0.348 4.468 4.120 0.000 0.000 0.306 166 V C -0.005 176.020 176.094 -0.115 0.000 1.187 166 V CA -0.682 61.534 62.300 -0.140 0.000 0.999 166 V CB 2.170 33.829 31.823 -0.273 0.000 1.049 166 V HN 0.663 nan 8.190 nan 0.000 0.431 167 D N 3.661 123.992 120.400 -0.114 0.000 2.249 167 D HA 0.030 4.670 4.640 0.000 0.000 0.205 167 D C 0.510 176.743 176.300 -0.113 0.000 0.962 167 D CA 0.395 54.343 54.000 -0.087 0.000 0.860 167 D CB 0.372 41.134 40.800 -0.063 0.000 0.955 167 D HN 0.563 nan 8.370 nan 0.000 0.505 168 R N -0.941 119.439 120.500 -0.201 0.000 2.663 168 R HA 0.388 4.728 4.340 0.000 0.000 0.267 168 R C -1.869 174.157 176.300 -0.456 0.000 1.038 168 R CA -0.767 55.175 56.100 -0.264 0.000 0.886 168 R CB -0.103 30.004 30.300 -0.322 0.000 1.249 168 R HN -0.108 nan 8.270 nan 0.000 0.463 169 F N 0.742 120.436 119.950 -0.426 0.000 2.440 169 F HA 0.550 5.077 4.527 0.000 0.000 0.328 169 F C -0.246 175.259 175.800 -0.492 0.000 1.070 169 F CA -0.432 57.361 58.000 -0.346 0.000 1.011 169 F CB 1.304 40.174 39.000 -0.216 0.000 1.226 169 F HN 0.327 nan 8.300 nan 0.000 0.491 170 Y N 1.420 121.734 120.300 0.024 0.000 2.377 170 Y HA 0.422 4.972 4.550 0.000 0.000 0.339 170 Y C -2.343 173.492 175.900 -0.108 0.000 1.011 170 Y CA -2.821 55.177 58.100 -0.170 0.000 1.093 170 Y CB 1.105 39.225 38.460 -0.567 0.000 1.201 170 Y HN 0.296 nan 8.280 nan 0.000 0.455 171 P HA 0.070 nan 4.420 nan 0.000 0.276 171 P C -0.768 176.555 177.300 0.039 0.000 1.243 171 P CA -0.195 62.873 63.100 -0.054 0.000 0.768 171 P CB 0.697 32.409 31.700 0.020 0.000 0.856 172 V N 5.859 125.781 119.914 0.014 0.000 2.387 172 V HA 0.058 4.178 4.120 0.000 0.000 0.260 172 V C 1.319 177.472 176.094 0.098 0.000 1.054 172 V CA 0.434 62.838 62.300 0.174 0.000 0.967 172 V CB -0.255 31.674 31.823 0.176 0.000 1.036 172 V HN 0.486 nan 8.190 nan 0.000 0.481 173 L N 4.490 125.801 121.223 0.146 0.000 2.728 173 L HA 0.301 4.641 4.340 0.000 0.000 0.238 173 L C 0.282 177.247 176.870 0.159 0.000 1.143 173 L CA -0.215 54.690 54.840 0.109 0.000 0.937 173 L CB -0.067 42.051 42.059 0.097 0.000 1.225 173 L HN 0.515 nan 8.230 nan 0.000 0.507 174 Y N 3.423 123.734 120.300 0.018 0.000 2.486 174 Y HA 0.251 4.801 4.550 0.000 0.000 0.348 174 Y C -1.593 174.283 175.900 -0.040 0.000 1.000 174 Y CA -3.227 54.864 58.100 -0.015 0.000 1.253 174 Y CB 0.846 39.281 38.460 -0.041 0.000 1.140 174 Y HN -0.053 nan 8.280 nan 0.000 0.526 175 P HA -0.183 nan 4.420 nan 0.000 0.217 175 P C 0.761 177.827 177.300 -0.391 0.000 1.148 175 P CA 1.813 64.779 63.100 -0.223 0.000 0.828 175 P CB 0.266 31.877 31.700 -0.148 0.000 0.783 176 K N -0.791 119.107 120.400 -0.837 0.000 2.589 176 K HA 0.102 4.422 4.320 0.000 0.000 0.192 176 K C 1.735 178.025 176.600 -0.517 0.000 1.029 176 K CA 0.387 56.222 56.287 -0.755 0.000 1.031 176 K CB -0.264 31.629 32.500 -1.011 0.000 0.821 176 K HN 0.076 nan 8.250 nan 0.000 0.502 177 A N 1.222 123.822 122.820 -0.367 0.000 1.873 177 A HA -0.176 4.144 4.320 0.000 0.000 0.215 177 A C 2.220 179.800 177.584 -0.007 0.000 1.186 177 A CA 1.986 53.972 52.037 -0.085 0.000 0.616 177 A CB -0.537 18.481 19.000 0.031 0.000 0.823 177 A HN 0.397 nan 8.150 nan 0.000 0.442 178 S N -0.069 115.666 115.700 0.057 0.000 2.368 178 S HA -0.226 4.244 4.470 0.000 0.000 0.225 178 S C 1.993 176.675 174.600 0.137 0.000 1.030 178 S CA 1.340 59.673 58.200 0.221 0.000 0.999 178 S CB -0.539 62.871 63.200 0.349 0.000 0.844 178 S HN 0.544 nan 8.310 nan 0.000 0.459 179 R N 0.007 120.534 120.500 0.046 0.000 2.154 179 R HA -0.003 4.337 4.340 0.000 0.000 0.248 179 R C 1.995 178.299 176.300 0.007 0.000 1.155 179 R CA 1.446 57.555 56.100 0.016 0.000 0.979 179 R CB -0.351 29.923 30.300 -0.044 0.000 0.869 179 R HN 0.370 nan 8.270 nan 0.000 0.452 180 L N -0.340 120.876 121.223 -0.012 0.000 2.463 180 L HA 0.152 4.492 4.340 0.000 0.000 0.219 180 L C 1.538 178.407 176.870 -0.001 0.000 1.088 180 L CA 1.072 55.913 54.840 0.000 0.000 0.849 180 L CB 0.176 42.239 42.059 0.007 0.000 1.012 180 L HN 0.099 nan 8.230 nan 0.000 0.468 181 I N -2.103 118.426 120.570 -0.068 0.000 2.406 181 I HA -0.172 3.998 4.170 0.000 0.000 0.249 181 I C 2.373 178.371 176.117 -0.199 0.000 1.122 181 I CA 0.752 61.939 61.300 -0.187 0.000 1.431 181 I CB -0.193 37.535 38.000 -0.453 0.000 1.087 181 I HN 0.046 nan 8.210 nan 0.000 0.424 182 V N 1.081 120.895 119.914 -0.167 0.000 2.358 182 V HA -0.262 3.858 4.120 0.000 0.000 0.246 182 V C 2.673 178.783 176.094 0.026 0.000 1.047 182 V CA 2.729 65.020 62.300 -0.014 0.000 1.035 182 V CB -0.543 31.390 31.823 0.184 0.000 0.658 182 V HN 0.676 nan 8.190 nan 0.000 0.452 183 T N -2.549 112.027 114.554 0.036 0.000 2.995 183 T HA -0.180 4.170 4.350 0.000 0.000 0.269 183 T C 1.776 176.509 174.700 0.054 0.000 1.091 183 T CA 1.571 63.693 62.100 0.036 0.000 1.128 183 T CB -0.595 68.291 68.868 0.031 0.000 0.891 183 T HN 0.544 nan 8.240 nan 0.000 0.492 184 F N 2.660 122.573 119.950 -0.060 0.000 2.084 184 F HA 0.039 4.566 4.527 0.000 0.000 0.296 184 F C 1.778 177.587 175.800 0.014 0.000 1.111 184 F CA 1.415 59.364 58.000 -0.085 0.000 1.224 184 F CB -0.593 38.335 39.000 -0.120 0.000 0.991 184 F HN 0.027 nan 8.300 nan 0.000 0.471 185 D N 0.361 120.709 120.400 -0.088 0.000 2.182 185 D HA -0.160 4.480 4.640 0.000 0.000 0.201 185 D C 1.440 177.658 176.300 -0.137 0.000 0.986 185 D CA 1.429 55.340 54.000 -0.147 0.000 0.847 185 D CB -0.189 40.613 40.800 0.004 0.000 0.942 185 D HN 0.549 nan 8.370 nan 0.000 0.467 186 E N -0.660 119.492 120.200 -0.081 0.000 2.451 186 E HA -0.018 4.332 4.350 0.000 0.000 0.194 186 E C 1.306 177.843 176.600 -0.105 0.000 1.027 186 E CA -0.164 56.183 56.400 -0.088 0.000 0.914 186 E CB 0.173 29.845 29.700 -0.048 0.000 1.054 186 E HN 0.503 nan 8.360 nan 0.000 0.461 187 H N -0.741 118.180 119.070 -0.249 0.000 2.545 187 H HA 0.009 4.565 4.556 0.000 0.000 0.282 187 H C 1.526 176.725 175.328 -0.216 0.000 1.020 187 H CA 0.648 56.566 56.048 -0.216 0.000 1.243 187 H CB -0.076 29.546 29.762 -0.234 0.000 1.377 187 H HN 0.045 nan 8.280 nan 0.000 0.581 188 V N 2.121 121.615 119.914 -0.700 0.000 2.599 188 V HA -0.002 4.118 4.120 0.000 0.000 0.245 188 V C 1.688 177.558 176.094 -0.374 0.000 1.046 188 V CA 0.663 62.593 62.300 -0.618 0.000 1.065 188 V CB -0.254 31.213 31.823 -0.593 0.000 0.703 188 V HN 0.453 nan 8.190 nan 0.000 0.464 189 I N -0.088 120.320 120.570 -0.270 0.000 2.668 189 I HA 0.294 4.464 4.170 0.000 0.000 0.285 189 I C 0.023 176.022 176.117 -0.197 0.000 1.168 189 I CA 0.983 62.172 61.300 -0.185 0.000 1.424 189 I CB 0.620 38.542 38.000 -0.131 0.000 1.377 189 I HN 0.101 nan 8.210 nan 0.000 0.560 190 S N 4.837 120.413 115.700 -0.207 0.000 2.619 190 S HA 0.421 4.891 4.470 0.000 0.000 0.280 190 S C 0.109 174.480 174.600 -0.381 0.000 1.150 190 S CA -0.909 57.106 58.200 -0.308 0.000 0.978 190 S CB 1.003 63.968 63.200 -0.391 0.000 1.041 190 S HN 0.808 nan 8.310 nan 0.000 0.485 191 N N 3.450 121.952 118.700 -0.331 0.000 2.314 191 N HA 0.118 4.858 4.740 0.000 0.000 0.200 191 N C -0.770 174.491 175.510 -0.416 0.000 1.135 191 N CA 0.088 52.984 53.050 -0.256 0.000 0.835 191 N CB -0.039 38.370 38.487 -0.130 0.000 0.989 191 N HN 0.458 nan 8.380 nan 0.000 0.478 192 N N 0.499 118.732 118.700 -0.779 0.000 2.362 192 N HA 0.414 5.154 4.740 0.000 0.000 0.298 192 N C -0.948 173.854 175.510 -1.180 0.000 1.048 192 N CA -0.226 52.230 53.050 -0.989 0.000 0.858 192 N CB 1.119 38.642 38.487 -1.605 0.000 1.218 192 N HN -0.106 nan 8.380 nan 0.000 0.488 193 F N 0.239 119.903 119.950 -0.476 0.000 2.588 193 F HA 0.477 5.004 4.527 0.000 0.000 0.314 193 F C 0.047 175.570 175.800 -0.460 0.000 1.069 193 F CA -0.935 56.741 58.000 -0.541 0.000 0.931 193 F CB 2.107 40.656 39.000 -0.752 0.000 1.260 193 F HN 0.212 nan 8.300 nan 0.000 0.465 194 K N 1.514 121.628 120.400 -0.476 0.000 2.471 194 K HA 0.753 5.073 4.320 0.000 0.000 0.252 194 K C -2.016 174.154 176.600 -0.717 0.000 0.938 194 K CA -0.608 55.360 56.287 -0.531 0.000 0.796 194 K CB 2.049 34.422 32.500 -0.212 0.000 1.161 194 K HN 0.357 nan 8.250 nan 0.000 0.425 195 F N 0.543 120.291 119.950 -0.337 0.000 2.579 195 F HA 0.568 5.095 4.527 0.000 0.000 0.324 195 F C 0.763 176.603 175.800 0.067 0.000 1.058 195 F CA -0.807 57.120 58.000 -0.122 0.000 0.944 195 F CB 2.163 41.079 39.000 -0.140 0.000 1.245 195 F HN 0.740 nan 8.300 nan 0.000 0.477 196 G N 0.263 109.323 108.800 0.433 0.000 2.425 196 G HA2 0.582 4.542 3.960 0.000 0.000 0.302 196 G HA3 0.582 4.542 3.960 0.000 0.000 0.302 196 G C -1.717 173.447 174.900 0.441 0.000 1.159 196 G CA -0.631 44.734 45.100 0.442 0.000 0.865 196 G HN 0.482 nan 8.290 nan 0.000 0.515 197 V N 2.658 122.826 119.914 0.422 0.000 2.524 197 V HA 0.486 4.606 4.120 0.000 0.000 0.297 197 V C -0.074 176.262 176.094 0.403 0.000 1.035 197 V CA -0.562 61.969 62.300 0.385 0.000 0.867 197 V CB 1.031 33.044 31.823 0.316 0.000 1.004 197 V HN 0.816 nan 8.190 nan 0.000 0.426 198 I N 1.359 122.138 120.570 0.349 0.000 2.785 198 I HA 0.681 4.851 4.170 0.000 0.000 0.302 198 I C -1.492 174.761 176.117 0.226 0.000 1.069 198 I CA -1.150 60.313 61.300 0.272 0.000 1.045 198 I CB 2.338 40.420 38.000 0.137 0.000 1.236 198 I HN 0.553 nan 8.210 nan 0.000 0.429 199 Y N 3.618 123.911 120.300 -0.012 0.000 2.353 199 Y HA 0.355 4.905 4.550 0.000 0.000 0.340 199 Y C -0.197 175.647 175.900 -0.093 0.000 0.972 199 Y CA -0.295 57.717 58.100 -0.148 0.000 1.157 199 Y CB 1.293 39.436 38.460 -0.529 0.000 1.157 199 Y HN 0.667 nan 8.280 nan 0.000 0.495 200 Q N 5.949 125.599 119.800 -0.251 0.000 2.360 200 Q HA 0.254 4.594 4.340 0.000 0.000 0.254 200 Q C -0.900 175.041 176.000 -0.099 0.000 0.975 200 Q CA -0.644 55.083 55.803 -0.126 0.000 0.912 200 Q CB 0.673 29.310 28.738 -0.168 0.000 1.212 200 Q HN 0.635 nan 8.270 nan 0.000 0.452 201 K N 2.597 123.096 120.400 0.165 0.000 2.148 201 K HA 0.290 4.610 4.320 0.000 0.000 0.239 201 K C 0.403 177.058 176.600 0.090 0.000 1.018 201 K CA -0.429 56.003 56.287 0.243 0.000 0.923 201 K CB 0.558 33.196 32.500 0.229 0.000 1.117 201 K HN 0.591 nan 8.250 nan 0.000 0.477 202 L N 0.008 121.279 121.223 0.079 0.000 4.368 202 L HA -0.336 4.004 4.340 0.000 0.000 0.053 202 L C 1.135 178.016 176.870 0.019 0.000 3.514 202 L CA 2.693 57.557 54.840 0.039 0.000 1.392 202 L CB -1.618 40.462 42.059 0.036 0.000 3.062 202 L HN 0.949 nan 8.230 nan 0.000 0.818 203 G N -1.914 106.897 108.800 0.018 0.000 4.773 203 G HA2 0.583 4.543 3.960 0.000 0.000 0.269 203 G HA3 0.583 4.543 3.960 0.000 0.000 0.269 203 G C -0.115 174.794 174.900 0.014 0.000 0.992 203 G CA 0.317 45.422 45.100 0.010 0.000 0.775 203 G HN 0.746 nan 8.290 nan 0.000 0.471 204 A N 0.647 123.481 122.820 0.024 0.000 2.546 204 A HA 0.509 4.829 4.320 0.000 0.000 0.243 204 A C 1.431 179.027 177.584 0.020 0.000 1.063 204 A CA 1.171 53.223 52.037 0.026 0.000 0.757 204 A CB 0.337 19.361 19.000 0.039 0.000 0.991 204 A HN 0.828 nan 8.150 nan 0.000 0.503 205 T N -1.181 113.377 114.554 0.006 0.000 2.992 205 T HA 0.192 4.542 4.350 0.000 0.000 0.255 205 T C 0.931 175.617 174.700 -0.022 0.000 0.938 205 T CA 0.611 62.701 62.100 -0.016 0.000 0.895 205 T CB -0.800 68.048 68.868 -0.034 0.000 1.221 205 T HN 1.263 nan 8.240 nan 0.000 0.512 206 S N 1.360 117.060 115.700 -0.000 0.000 2.589 206 S HA 0.205 4.675 4.470 0.000 0.000 0.265 206 S C 1.180 175.793 174.600 0.023 0.000 1.342 206 S CA -0.508 57.700 58.200 0.014 0.000 1.005 206 S CB 0.758 63.976 63.200 0.031 0.000 0.909 206 S HN 0.265 nan 8.310 nan 0.000 0.555 207 E N 0.984 121.219 120.200 0.058 0.000 2.085 207 E HA -0.216 4.134 4.350 0.000 0.000 0.194 207 E C 1.874 178.577 176.600 0.172 0.000 0.994 207 E CA 1.667 58.142 56.400 0.124 0.000 0.801 207 E CB -0.314 29.496 29.700 0.183 0.000 0.743 207 E HN 0.927 nan 8.360 nan 0.000 0.453 208 E N 0.895 121.180 120.200 0.142 0.000 2.047 208 E HA -0.178 4.172 4.350 0.000 0.000 0.191 208 E C 1.813 178.497 176.600 0.140 0.000 0.987 208 E CA 0.905 57.398 56.400 0.156 0.000 0.799 208 E CB 0.098 29.864 29.700 0.110 0.000 0.752 208 E HN 0.221 nan 8.360 nan 0.000 0.449 209 E N -0.038 120.214 120.200 0.087 0.000 2.268 209 E HA -0.121 4.229 4.350 0.000 0.000 0.195 209 E C 2.028 178.661 176.600 0.054 0.000 0.995 209 E CA 0.406 56.850 56.400 0.072 0.000 0.836 209 E CB 0.143 29.874 29.700 0.051 0.000 0.763 209 E HN 0.320 nan 8.360 nan 0.000 0.491 210 L N -0.746 120.472 121.223 -0.009 0.000 2.209 210 L HA -0.054 4.286 4.340 0.000 0.000 0.207 210 L C 1.616 178.397 176.870 -0.148 0.000 1.094 210 L CA 0.628 55.392 54.840 -0.126 0.000 0.790 210 L CB 0.022 41.910 42.059 -0.285 0.000 0.932 210 L HN 0.115 nan 8.230 nan 0.000 0.447 211 F N -0.988 119.041 119.950 0.133 0.000 2.383 211 F HA 0.117 4.644 4.527 0.000 0.000 0.287 211 F C 1.586 177.473 175.800 0.144 0.000 1.069 211 F CA -0.171 57.910 58.000 0.135 0.000 1.402 211 F CB -0.300 38.768 39.000 0.113 0.000 1.116 211 F HN -0.261 nan 8.300 nan 0.000 0.549 212 S N 0.810 116.706 115.700 0.328 0.000 2.443 212 S HA 0.362 4.832 4.470 0.000 0.000 0.284 212 S C -0.126 174.609 174.600 0.224 0.000 1.206 212 S CA 0.244 58.650 58.200 0.344 0.000 1.074 212 S CB -0.059 63.349 63.200 0.347 0.000 0.963 212 S HN 0.090 nan 8.310 nan 0.000 0.501 213 T N 3.786 118.451 114.554 0.184 0.000 3.335 213 T HA 0.239 4.589 4.350 0.000 0.000 0.321 213 T C 0.620 175.295 174.700 -0.042 0.000 0.960 213 T CA -0.719 61.388 62.100 0.013 0.000 1.034 213 T CB 1.223 70.069 68.868 -0.037 0.000 1.040 213 T HN 0.372 nan 8.240 nan 0.000 0.454 214 N N 1.884 120.497 118.700 -0.145 0.000 2.258 214 N HA 0.098 4.838 4.740 0.000 0.000 0.183 214 N C 0.528 175.957 175.510 -0.135 0.000 1.029 214 N CA 0.803 53.741 53.050 -0.186 0.000 0.857 214 N CB 0.422 38.739 38.487 -0.283 0.000 1.008 214 N HN 0.633 nan 8.380 nan 0.000 0.433 215 E N 0.762 120.865 120.200 -0.162 0.000 2.318 215 E HA 0.157 4.507 4.350 0.000 0.000 0.265 215 E C -0.684 175.804 176.600 -0.187 0.000 1.069 215 E CA -0.177 56.137 56.400 -0.144 0.000 0.893 215 E CB 1.045 30.662 29.700 -0.138 0.000 1.076 215 E HN 0.165 nan 8.360 nan 0.000 0.414 216 E N 0.948 121.097 120.200 -0.085 0.000 2.133 216 E HA 0.141 4.491 4.350 0.000 0.000 0.274 216 E C -0.749 175.853 176.600 0.003 0.000 0.930 216 E CA -0.353 56.043 56.400 -0.008 0.000 0.770 216 E CB 1.747 31.561 29.700 0.190 0.000 1.104 216 E HN 0.261 nan 8.360 nan 0.000 0.403 217 S N 3.739 119.426 115.700 -0.022 0.000 2.560 217 S HA 0.063 4.533 4.470 0.000 0.000 0.284 217 S C -1.656 173.069 174.600 0.208 0.000 1.327 217 S CA -1.090 57.179 58.200 0.116 0.000 1.055 217 S CB 0.594 63.962 63.200 0.280 0.000 0.868 217 S HN 0.276 nan 8.310 nan 0.000 0.506 218 P HA -0.011 nan 4.420 nan 0.000 0.221 218 P C 1.081 178.497 177.300 0.193 0.000 1.145 218 P CA 1.348 64.534 63.100 0.144 0.000 0.795 218 P CB -0.038 31.723 31.700 0.102 0.000 0.775 219 A N -1.628 121.358 122.820 0.276 0.000 1.930 219 A HA -0.129 4.191 4.320 0.000 0.000 0.215 219 A C 2.005 179.836 177.584 0.413 0.000 1.176 219 A CA 0.866 53.128 52.037 0.374 0.000 0.632 219 A CB -1.600 17.665 19.000 0.442 0.000 0.819 219 A HN 0.088 nan 8.150 nan 0.000 0.445 220 F N 0.152 120.164 119.950 0.103 0.000 2.051 220 F HA -0.130 4.397 4.527 -0.000 0.000 0.296 220 F C 2.311 178.049 175.800 -0.103 0.000 1.122 220 F CA 1.922 59.703 58.000 -0.365 0.000 1.201 220 F CB -0.486 38.444 39.000 -0.116 0.000 0.978 220 F HN 0.056 nan 8.300 nan 0.000 0.472 221 V N 0.216 120.191 119.914 0.102 0.000 2.867 221 V HA -0.242 3.878 4.120 0.000 0.000 0.260 221 V C 2.178 178.274 176.094 0.003 0.000 1.099 221 V CA 2.275 64.582 62.300 0.010 0.000 1.122 221 V CB -0.503 31.363 31.823 0.072 0.000 0.708 221 V HN 0.519 nan 8.190 nan 0.000 0.490 222 E N -1.001 119.245 120.200 0.077 0.000 2.140 222 E HA -0.146 4.204 4.350 0.000 0.000 0.191 222 E C 1.986 178.681 176.600 0.158 0.000 0.973 222 E CA 0.931 57.403 56.400 0.119 0.000 0.829 222 E CB -0.119 29.681 29.700 0.166 0.000 0.781 222 E HN 0.690 nan 8.360 nan 0.000 0.466 223 F N 0.901 120.836 119.950 -0.025 0.000 2.186 223 F HA -0.118 4.409 4.527 0.000 0.000 0.299 223 F C 1.721 177.473 175.800 -0.080 0.000 1.090 223 F CA 0.824 58.813 58.000 -0.017 0.000 1.307 223 F CB 0.047 38.927 39.000 -0.200 0.000 1.019 223 F HN 0.009 nan 8.300 nan 0.000 0.489 224 L N 0.426 121.422 121.223 -0.378 0.000 2.240 224 L HA -0.070 4.270 4.340 0.000 0.000 0.211 224 L C 2.357 179.018 176.870 -0.348 0.000 1.106 224 L CA 1.512 56.042 54.840 -0.516 0.000 0.793 224 L CB -0.922 40.832 42.059 -0.508 0.000 0.927 224 L HN 0.224 nan 8.230 nan 0.000 0.446 225 E N -0.893 119.196 120.200 -0.184 0.000 2.208 225 E HA -0.231 4.119 4.350 0.000 0.000 0.193 225 E C 2.125 178.665 176.600 -0.101 0.000 0.988 225 E CA 0.668 57.003 56.400 -0.109 0.000 0.828 225 E CB -0.031 29.652 29.700 -0.028 0.000 0.763 225 E HN 0.452 nan 8.360 nan 0.000 0.478 226 F N 0.696 120.502 119.950 -0.240 0.000 2.163 226 F HA -0.059 4.468 4.527 0.000 0.000 0.297 226 F C 1.771 177.354 175.800 -0.363 0.000 1.094 226 F CA 0.812 58.677 58.000 -0.226 0.000 1.290 226 F CB -0.263 38.654 39.000 -0.139 0.000 1.017 226 F HN -0.015 nan 8.300 nan 0.000 0.483 227 L N -0.060 120.584 121.223 -0.964 0.000 1.989 227 L HA 0.078 4.418 4.340 0.000 0.000 0.211 227 L C 1.425 177.820 176.870 -0.793 0.000 1.071 227 L CA 1.623 55.753 54.840 -1.184 0.000 0.749 227 L CB -0.849 40.515 42.059 -1.158 0.000 0.890 227 L HN 0.484 nan 8.230 nan 0.000 0.431 228 G N -2.265 106.225 108.800 -0.516 0.000 2.650 228 G HA2 0.283 4.243 3.960 0.000 0.000 0.310 228 G HA3 0.283 4.243 3.960 0.000 0.000 0.310 228 G C -1.841 172.970 174.900 -0.147 0.000 1.270 228 G CA -0.468 44.475 45.100 -0.262 0.000 0.810 228 G HN -0.074 nan 8.290 nan 0.000 0.493 229 Q N 0.803 120.595 119.800 -0.014 0.000 2.294 229 Q HA 0.468 4.808 4.340 0.000 0.000 0.257 229 Q C -0.220 175.794 176.000 0.024 0.000 0.955 229 Q CA -0.102 55.716 55.803 0.025 0.000 0.936 229 Q CB 0.599 29.398 28.738 0.101 0.000 1.188 229 Q HN 0.348 nan 8.270 nan 0.000 0.420 230 K N 2.353 122.737 120.400 -0.026 0.000 2.412 230 K HA 0.289 4.609 4.320 0.000 0.000 0.284 230 K C -0.667 175.911 176.600 -0.037 0.000 1.046 230 K CA -0.188 56.072 56.287 -0.044 0.000 0.999 230 K CB 0.352 32.821 32.500 -0.052 0.000 0.941 230 K HN 0.468 nan 8.250 nan 0.000 0.474 231 V N 0.002 119.860 119.914 -0.093 0.000 2.789 231 V HA 0.353 4.473 4.120 0.000 0.000 0.311 231 V C -0.423 175.575 176.094 -0.159 0.000 1.073 231 V CA -1.427 60.803 62.300 -0.116 0.000 0.921 231 V CB 1.770 33.485 31.823 -0.180 0.000 1.009 231 V HN 0.503 nan 8.190 nan 0.000 0.426 232 K N 2.478 122.841 120.400 -0.062 0.000 2.402 232 K HA 0.209 4.529 4.320 0.000 0.000 0.285 232 K C 0.636 177.201 176.600 -0.060 0.000 1.054 232 K CA -0.083 56.176 56.287 -0.046 0.000 1.001 232 K CB 1.240 33.741 32.500 0.002 0.000 0.946 232 K HN 0.643 nan 8.250 nan 0.000 0.473 233 L N 2.059 123.220 121.223 -0.103 0.000 2.131 233 L HA -0.156 4.184 4.340 0.000 0.000 0.210 233 L C 1.132 178.007 176.870 0.008 0.000 1.092 233 L CA 1.571 56.352 54.840 -0.097 0.000 0.759 233 L CB -0.235 41.761 42.059 -0.106 0.000 0.903 233 L HN 0.541 nan 8.230 nan 0.000 0.435 234 Q N 0.853 120.656 119.800 0.005 0.000 2.263 234 Q HA -0.114 4.226 4.340 0.000 0.000 0.289 234 Q C 0.316 176.337 176.000 0.035 0.000 1.061 234 Q CA 0.558 56.367 55.803 0.011 0.000 0.927 234 Q CB 0.218 28.956 28.738 0.000 0.000 1.154 234 Q HN 0.319 nan 8.270 nan 0.000 0.378 235 D N 1.391 121.800 120.400 0.015 0.000 3.059 235 D HA -0.283 4.357 4.640 0.000 0.000 0.222 235 D C -0.046 176.266 176.300 0.020 0.000 1.185 235 D CA 0.720 54.720 54.000 0.001 0.000 0.904 235 D CB -1.170 39.619 40.800 -0.018 0.000 1.122 235 D HN 0.490 nan 8.370 nan 0.000 0.410 236 F N 1.160 121.053 119.950 -0.096 0.000 2.629 236 F HA -0.003 4.524 4.527 -0.000 0.000 0.377 236 F C 1.541 177.266 175.800 -0.124 0.000 1.101 236 F CA 0.769 58.691 58.000 -0.129 0.000 1.301 236 F CB 0.576 39.479 39.000 -0.163 0.000 1.062 236 F HN -0.261 nan 8.300 nan 0.000 0.583 237 K N 3.536 123.350 120.400 -0.976 0.000 2.355 237 K HA 0.243 4.563 4.320 0.000 0.000 0.198 237 K C 0.996 177.189 176.600 -0.678 0.000 1.039 237 K CA 0.168 56.081 56.287 -0.624 0.000 1.075 237 K CB 0.453 32.720 32.500 -0.387 0.000 0.870 237 K HN 0.797 nan 8.250 nan 0.000 0.540 238 G N 0.523 108.537 108.800 -1.310 0.000 2.535 238 G HA2 0.071 4.031 3.960 0.000 0.000 0.282 238 G HA3 0.071 4.031 3.960 0.000 0.000 0.282 238 G C -0.835 174.099 174.900 0.058 0.000 1.350 238 G CA -0.615 44.182 45.100 -0.504 0.000 1.039 238 G HN 0.156 nan 8.290 nan 0.000 0.509 239 F N 1.231 121.331 119.950 0.251 0.000 2.519 239 F HA 0.128 4.655 4.527 0.000 0.000 0.381 239 F C 2.074 178.057 175.800 0.305 0.000 1.076 239 F CA -0.773 57.365 58.000 0.231 0.000 1.095 239 F CB 0.479 39.591 39.000 0.186 0.000 1.046 239 F HN 0.478 nan 8.300 nan 0.000 0.559 240 R N 3.994 124.377 120.500 -0.196 0.000 2.339 240 R HA 0.156 4.496 4.340 0.000 0.000 0.199 240 R C 1.327 177.327 176.300 -0.501 0.000 1.018 240 R CA 0.585 56.563 56.100 -0.202 0.000 1.036 240 R CB -0.863 29.415 30.300 -0.037 0.000 0.899 240 R HN 0.876 nan 8.270 nan 0.000 0.473 241 G N 0.939 108.936 108.800 -1.337 0.000 2.402 241 G HA2 -0.242 3.718 3.960 0.000 0.000 0.300 241 G HA3 -0.242 3.718 3.960 0.000 0.000 0.300 241 G C 0.928 175.738 174.900 -0.151 0.000 0.987 241 G CA 0.651 45.184 45.100 -0.946 0.000 0.881 241 G HN 0.943 nan 8.290 nan 0.000 0.512 242 G N -2.253 106.469 108.800 -0.130 0.000 2.179 242 G HA2 -0.233 3.727 3.960 0.000 0.000 0.260 242 G HA3 -0.233 3.727 3.960 0.000 0.000 0.260 242 G C 0.416 175.351 174.900 0.058 0.000 0.977 242 G CA 0.551 45.661 45.100 0.017 0.000 0.641 242 G HN 1.332 nan 8.290 nan 0.000 0.533 243 L N 0.989 122.206 121.223 -0.011 0.000 2.334 243 L HA 0.474 4.814 4.340 0.000 0.000 0.277 243 L C 0.424 177.282 176.870 -0.021 0.000 1.075 243 L CA -0.906 53.908 54.840 -0.042 0.000 0.804 243 L CB 1.049 43.043 42.059 -0.108 0.000 1.174 243 L HN 0.139 nan 8.230 nan 0.000 0.438 244 D N 1.990 122.388 120.400 -0.003 0.000 2.363 244 D HA 0.056 4.696 4.640 0.000 0.000 0.263 244 D C 0.505 176.805 176.300 -0.000 0.000 1.258 244 D CA 0.107 54.118 54.000 0.017 0.000 0.907 244 D CB 1.386 42.214 40.800 0.046 0.000 1.107 244 D HN 0.223 nan 8.370 nan 0.000 0.495 245 V N 3.341 123.257 119.914 0.002 0.000 2.426 245 V HA -0.131 3.989 4.120 0.000 0.000 0.242 245 V C 2.457 178.532 176.094 -0.031 0.000 1.036 245 V CA 1.971 64.273 62.300 0.003 0.000 1.044 245 V CB -0.441 31.401 31.823 0.032 0.000 0.688 245 V HN 0.826 nan 8.190 nan 0.000 0.462 246 T N -1.971 112.538 114.554 -0.075 0.000 2.812 246 T HA -0.192 4.158 4.350 0.000 0.000 0.264 246 T C 1.431 175.945 174.700 -0.311 0.000 1.042 246 T CA 1.696 63.668 62.100 -0.213 0.000 1.140 246 T CB -0.388 68.292 68.868 -0.314 0.000 0.870 246 T HN 0.629 nan 8.240 nan 0.000 0.445 247 H N 0.571 119.641 119.070 0.001 0.000 2.592 247 H HA 0.510 5.066 4.556 0.000 0.000 0.279 247 H C 1.235 176.562 175.328 -0.003 0.000 1.089 247 H CA -0.264 55.784 56.048 -0.001 0.000 1.150 247 H CB 0.165 29.927 29.762 -0.000 0.000 1.575 247 H HN 0.549 nan 8.280 nan 0.000 0.547 248 G N 1.843 110.684 108.800 0.069 0.000 2.247 248 G HA2 -0.327 3.633 3.960 0.000 0.000 0.260 248 G HA3 -0.327 3.633 3.960 0.000 0.000 0.260 248 G C 0.343 175.268 174.900 0.042 0.000 0.852 248 G CA 0.626 45.748 45.100 0.037 0.000 1.281 248 G HN 0.603 nan 8.290 nan 0.000 0.378 249 Q N -1.017 118.805 119.800 0.037 0.000 2.126 249 Q HA 0.100 4.440 4.340 0.000 0.000 0.233 249 Q C 1.646 177.652 176.000 0.009 0.000 0.788 249 Q CA 0.730 56.550 55.803 0.028 0.000 0.968 249 Q CB 0.838 29.599 28.738 0.040 0.000 1.163 249 Q HN 0.689 nan 8.270 nan 0.000 0.471 250 T N -1.918 112.626 114.554 -0.016 0.000 3.258 250 T HA 0.608 4.959 4.350 0.000 0.000 0.259 250 T C 0.563 175.212 174.700 -0.084 0.000 0.963 250 T CA 0.081 62.135 62.100 -0.076 0.000 0.919 250 T CB 0.568 69.335 68.868 -0.169 0.000 1.110 250 T HN 0.334 nan 8.240 nan 0.000 0.550 251 G N 1.358 110.135 108.800 -0.038 0.000 2.498 251 G HA2 -0.018 3.942 3.960 0.000 0.000 0.651 251 G HA3 -0.018 3.942 3.960 0.000 0.000 0.651 251 G C 0.378 175.261 174.900 -0.028 0.000 1.284 251 G CA 0.100 45.183 45.100 -0.029 0.000 0.950 251 G HN 0.857 nan 8.290 nan 0.000 0.511 252 T N -2.645 111.894 114.554 -0.026 0.000 2.969 252 T HA 0.520 4.870 4.350 0.000 0.000 0.250 252 T C 0.589 175.260 174.700 -0.049 0.000 1.021 252 T CA 1.389 63.472 62.100 -0.028 0.000 1.003 252 T CB 0.182 69.042 68.868 -0.014 0.000 1.040 252 T HN 1.387 nan 8.240 nan 0.000 0.492 253 E N -0.127 120.039 120.200 -0.057 0.000 2.413 253 E HA 0.742 5.092 4.350 0.000 0.000 0.277 253 E C -1.270 175.277 176.600 -0.088 0.000 0.958 253 E CA -1.097 55.254 56.400 -0.082 0.000 0.779 253 E CB 1.995 31.661 29.700 -0.056 0.000 1.278 253 E HN 0.008 nan 8.360 nan 0.000 0.456 254 S N 0.401 116.026 115.700 -0.124 0.000 2.588 254 S HA 0.445 4.915 4.470 0.000 0.000 0.269 254 S C -1.757 172.797 174.600 -0.076 0.000 1.157 254 S CA -0.577 57.572 58.200 -0.085 0.000 0.824 254 S CB 1.870 65.016 63.200 -0.090 0.000 1.126 254 S HN 0.854 nan 8.310 nan 0.000 0.464 255 V N 3.582 123.495 119.914 -0.002 0.000 2.539 255 V HA 0.882 5.003 4.120 0.000 0.000 0.292 255 V C -1.315 174.945 176.094 0.276 0.000 1.045 255 V CA 0.027 62.349 62.300 0.037 0.000 0.945 255 V CB 1.209 32.952 31.823 -0.134 0.000 0.993 255 V HN 0.904 nan 8.190 nan 0.000 0.464 256 Y N 5.817 126.175 120.300 0.097 0.000 2.581 256 Y HA 0.745 5.295 4.550 0.000 0.000 0.337 256 Y C -0.493 175.495 175.900 0.147 0.000 1.108 256 Y CA -0.508 57.677 58.100 0.142 0.000 1.033 256 Y CB 1.499 39.974 38.460 0.025 0.000 1.318 256 Y HN 1.118 nan 8.280 nan 0.000 0.459 257 C N 1.543 120.605 119.300 -0.396 0.000 3.332 257 C HA 0.575 5.035 4.460 0.000 0.000 0.329 257 C C -0.657 174.116 174.990 -0.362 0.000 1.434 257 C CA -1.070 57.817 59.018 -0.218 0.000 1.314 257 C CB 1.591 29.303 27.740 -0.045 0.000 1.664 257 C HN 0.925 nan 8.230 nan 0.000 0.457 258 N N -0.562 118.100 118.700 -0.062 0.000 2.467 258 N HA 0.346 5.086 4.740 0.000 0.000 0.278 258 N C -0.745 174.794 175.510 0.049 0.000 1.306 258 N CA -0.327 52.719 53.050 -0.007 0.000 0.905 258 N CB -0.038 38.492 38.487 0.072 0.000 1.236 258 N HN 0.632 nan 8.380 nan 0.000 0.509 259 F N 1.773 121.665 119.950 -0.097 0.000 2.563 259 F HA 0.180 4.707 4.527 0.000 0.000 0.363 259 F C 1.395 177.162 175.800 -0.055 0.000 1.123 259 F CA 0.041 57.992 58.000 -0.081 0.000 1.307 259 F CB 0.425 39.360 39.000 -0.107 0.000 1.115 259 F HN 0.130 nan 8.300 nan 0.000 0.592 260 R N 2.022 121.965 120.500 -0.929 0.000 3.812 260 R HA -0.384 3.956 4.340 0.000 0.000 0.448 260 R C 0.605 176.729 176.300 -0.292 0.000 0.241 260 R CA 1.711 57.397 56.100 -0.689 0.000 1.418 260 R CB -1.476 28.333 30.300 -0.819 0.000 0.951 260 R HN 0.740 nan 8.270 nan 0.000 0.584 261 N N 1.915 120.490 118.700 -0.207 0.000 2.235 261 N HA 0.149 4.889 4.740 0.000 0.000 0.231 261 N C -0.789 174.688 175.510 -0.056 0.000 1.177 261 N CA 0.218 53.207 53.050 -0.103 0.000 0.874 261 N CB 0.462 38.900 38.487 -0.081 0.000 1.097 261 N HN 0.162 nan 8.380 nan 0.000 0.518 262 K N 0.156 120.530 120.400 -0.044 0.000 2.210 262 K HA 0.416 4.736 4.320 0.000 0.000 0.236 262 K C -0.362 176.242 176.600 0.006 0.000 1.016 262 K CA -0.327 55.976 56.287 0.028 0.000 0.913 262 K CB 1.303 33.900 32.500 0.161 0.000 1.141 262 K HN -0.036 nan 8.250 nan 0.000 0.462 263 E N 0.943 121.142 120.200 -0.002 0.000 2.185 263 E HA 0.354 4.704 4.350 0.000 0.000 0.261 263 E C -0.829 175.747 176.600 -0.041 0.000 0.879 263 E CA -0.311 56.063 56.400 -0.044 0.000 0.756 263 E CB 1.349 31.118 29.700 0.114 0.000 1.152 263 E HN 0.323 nan 8.360 nan 0.000 0.416 264 I N 3.234 123.663 120.570 -0.234 0.000 2.404 264 I HA 0.386 4.556 4.170 0.000 0.000 0.293 264 I C -0.456 175.465 176.117 -0.326 0.000 0.992 264 I CA -0.898 60.265 61.300 -0.229 0.000 1.149 264 I CB 1.280 39.144 38.000 -0.227 0.000 1.315 264 I HN 0.370 nan 8.210 nan 0.000 0.446 265 M N 7.305 126.781 119.600 -0.207 0.000 2.321 265 M HA 0.571 5.051 4.480 0.000 0.000 0.315 265 M C -1.808 174.233 176.300 -0.431 0.000 1.052 265 M CA -0.134 55.095 55.300 -0.119 0.000 0.936 265 M CB 1.224 33.790 32.600 -0.055 0.000 1.639 265 M HN 0.284 nan 8.290 nan 0.000 0.433 266 F N 2.687 122.568 119.950 -0.116 0.000 2.470 266 F HA 0.453 4.980 4.527 -0.000 0.000 0.329 266 F C -0.119 175.603 175.800 -0.130 0.000 1.072 266 F CA -0.092 57.830 58.000 -0.129 0.000 0.989 266 F CB 1.356 40.341 39.000 -0.025 0.000 1.193 266 F HN 0.572 nan 8.300 nan 0.000 0.481 267 H N 1.227 120.466 119.070 0.282 0.000 2.690 267 H HA 0.426 4.982 4.556 0.000 0.000 0.280 267 H C -0.921 174.544 175.328 0.228 0.000 1.138 267 H CA -0.787 55.368 56.048 0.179 0.000 1.241 267 H CB 0.869 30.730 29.762 0.164 0.000 1.394 267 H HN 0.230 nan 8.280 nan 0.000 0.489 268 V N 3.373 123.458 119.914 0.286 0.000 2.385 268 V HA -0.055 4.065 4.120 0.000 0.000 0.269 268 V C 1.404 177.654 176.094 0.259 0.000 1.043 268 V CA 0.195 62.654 62.300 0.264 0.000 0.906 268 V CB 1.229 33.156 31.823 0.173 0.000 0.995 268 V HN 0.930 nan 8.190 nan 0.000 0.467 269 S N 3.679 119.572 115.700 0.321 0.000 2.383 269 S HA -0.224 4.246 4.470 0.000 0.000 0.229 269 S C 2.006 176.750 174.600 0.239 0.000 1.030 269 S CA 1.814 60.194 58.200 0.301 0.000 1.002 269 S CB -0.603 62.823 63.200 0.376 0.000 0.829 269 S HN 0.946 nan 8.310 nan 0.000 0.467 270 T N -0.232 114.469 114.554 0.244 0.000 2.904 270 T HA 0.083 4.433 4.350 0.000 0.000 0.267 270 T C 1.672 176.459 174.700 0.144 0.000 1.059 270 T CA 1.071 63.279 62.100 0.180 0.000 1.137 270 T CB -0.439 68.551 68.868 0.203 0.000 0.879 270 T HN 0.491 nan 8.240 nan 0.000 0.467 271 K N 0.170 120.656 120.400 0.143 0.000 2.305 271 K HA 0.314 4.634 4.320 0.000 0.000 0.199 271 K C 0.415 177.048 176.600 0.055 0.000 1.047 271 K CA 0.053 56.389 56.287 0.082 0.000 0.976 271 K CB -0.075 32.461 32.500 0.060 0.000 0.765 271 K HN 0.355 nan 8.250 nan 0.000 0.474 272 L N 2.441 123.706 121.223 0.071 0.000 2.349 272 L HA 0.187 4.527 4.340 0.000 0.000 0.275 272 L C -2.223 174.685 176.870 0.063 0.000 1.115 272 L CA -2.395 52.461 54.840 0.026 0.000 0.820 272 L CB 0.590 42.655 42.059 0.010 0.000 1.135 272 L HN -0.166 nan 8.230 nan 0.000 0.445 273 P HA -0.203 nan 4.420 nan 0.000 0.264 273 P C -1.305 176.063 177.300 0.113 0.000 1.156 273 P CA 0.558 63.699 63.100 0.068 0.000 0.756 273 P CB 0.069 31.788 31.700 0.031 0.000 0.764 274 Y N 3.128 123.441 120.300 0.020 0.000 2.313 274 Y HA 0.313 4.863 4.550 -0.000 0.000 0.332 274 Y C 0.108 176.019 175.900 0.018 0.000 1.071 274 Y CA 0.064 58.179 58.100 0.025 0.000 1.169 274 Y CB 0.778 39.253 38.460 0.025 0.000 1.192 274 Y HN 0.222 nan 8.280 nan 0.000 0.487 275 T N 5.245 119.496 114.554 -0.506 0.000 2.767 275 T HA 0.177 4.527 4.350 0.000 0.000 0.284 275 T C -0.646 173.758 174.700 -0.493 0.000 0.973 275 T CA -0.828 61.069 62.100 -0.338 0.000 0.996 275 T CB 1.038 69.769 68.868 -0.228 0.000 0.927 275 T HN 0.558 nan 8.240 nan 0.000 0.456 276 E N 1.961 122.095 120.200 -0.110 0.000 2.220 276 E HA 0.419 4.769 4.350 0.000 0.000 0.272 276 E C 1.211 177.805 176.600 -0.010 0.000 1.099 276 E CA 0.840 57.274 56.400 0.057 0.000 0.907 276 E CB -0.477 29.296 29.700 0.122 0.000 1.022 276 E HN 0.948 nan 8.360 nan 0.000 0.428 277 G N 4.308 113.106 108.800 -0.003 0.000 2.176 277 G HA2 -0.274 3.686 3.960 0.000 0.000 0.252 277 G HA3 -0.274 3.686 3.960 0.000 0.000 0.252 277 G C -0.213 174.662 174.900 -0.041 0.000 1.024 277 G CA 0.162 45.263 45.100 0.001 0.000 0.755 277 G HN 0.620 nan 8.290 nan 0.000 0.507 278 D N 0.436 120.770 120.400 -0.109 0.000 2.365 278 D HA 0.626 5.266 4.640 0.000 0.000 0.237 278 D C 1.638 177.901 176.300 -0.061 0.000 1.190 278 D CA 0.531 54.473 54.000 -0.097 0.000 0.867 278 D CB 0.731 41.444 40.800 -0.146 0.000 1.050 278 D HN 0.441 nan 8.370 nan 0.000 0.491 279 A N 4.724 127.532 122.820 -0.021 0.000 1.893 279 A HA -0.244 4.076 4.320 0.000 0.000 0.222 279 A C 1.537 179.140 177.584 0.032 0.000 1.309 279 A CA 2.062 54.106 52.037 0.012 0.000 0.681 279 A CB -0.422 18.588 19.000 0.016 0.000 0.842 279 A HN 0.692 nan 8.150 nan 0.000 0.468 280 Q N -1.318 118.494 119.800 0.020 0.000 2.182 280 Q HA 0.185 4.525 4.340 0.000 0.000 0.270 280 Q C -0.792 175.193 176.000 -0.024 0.000 0.861 280 Q CA -0.141 55.697 55.803 0.058 0.000 1.098 280 Q CB 0.293 29.080 28.738 0.082 0.000 1.188 280 Q HN 0.581 nan 8.270 nan 0.000 0.464 281 Q N 1.323 121.083 119.800 -0.065 0.000 2.434 281 Q HA -0.183 4.157 4.340 0.000 0.000 0.366 281 Q C 0.569 176.454 176.000 -0.190 0.000 1.398 281 Q CA 0.438 56.160 55.803 -0.136 0.000 1.074 281 Q CB -1.715 26.979 28.738 -0.074 0.000 1.236 281 Q HN 0.620 nan 8.270 nan 0.000 0.329 282 L N 0.195 121.330 121.223 -0.146 0.000 2.017 282 L HA -0.246 4.094 4.340 0.000 0.000 0.208 282 L C 2.387 179.179 176.870 -0.130 0.000 1.073 282 L CA 1.815 56.570 54.840 -0.141 0.000 0.745 282 L CB -0.232 41.766 42.059 -0.101 0.000 0.894 282 L HN 0.509 nan 8.230 nan 0.000 0.432 283 Q N -0.499 119.247 119.800 -0.090 0.000 2.297 283 Q HA -0.205 4.135 4.340 0.000 0.000 0.208 283 Q C 2.214 178.235 176.000 0.034 0.000 0.981 283 Q CA 1.348 57.138 55.803 -0.022 0.000 0.876 283 Q CB 0.092 28.817 28.738 -0.021 0.000 0.921 283 Q HN 0.455 nan 8.270 nan 0.000 0.446 284 R N -0.863 119.600 120.500 -0.062 0.000 2.142 284 R HA 0.066 4.407 4.340 0.000 0.000 0.204 284 R C 1.930 178.110 176.300 -0.201 0.000 1.059 284 R CA 0.405 56.469 56.100 -0.060 0.000 1.055 284 R CB 0.111 30.389 30.300 -0.036 0.000 0.976 284 R HN -0.059 nan 8.270 nan 0.000 0.483 285 K N 1.776 121.911 120.400 -0.441 0.000 2.288 285 K HA -0.090 4.230 4.320 0.000 0.000 0.201 285 K C 1.947 178.393 176.600 -0.256 0.000 1.048 285 K CA 0.822 56.788 56.287 -0.535 0.000 0.956 285 K CB 0.181 32.298 32.500 -0.637 0.000 0.746 285 K HN 0.039 nan 8.250 nan 0.000 0.461 286 R N -0.808 119.546 120.500 -0.244 0.000 2.328 286 R HA -0.091 4.249 4.340 0.000 0.000 0.207 286 R C 0.924 176.920 176.300 -0.508 0.000 1.056 286 R CA 1.147 57.050 56.100 -0.329 0.000 1.016 286 R CB -0.197 29.894 30.300 -0.348 0.000 0.872 286 R HN 0.352 nan 8.270 nan 0.000 0.471 287 H N 0.147 119.075 119.070 -0.236 0.000 2.393 287 H HA 0.183 4.739 4.556 0.000 0.000 0.301 287 H C 2.092 177.312 175.328 -0.181 0.000 1.019 287 H CA 0.800 56.623 56.048 -0.376 0.000 1.311 287 H CB 0.163 29.564 29.762 -0.602 0.000 1.475 287 H HN 0.108 nan 8.280 nan 0.000 0.572 288 I N 0.960 121.601 120.570 0.119 0.000 2.439 288 I HA -0.079 4.091 4.170 0.000 0.000 0.251 288 I C 2.545 178.814 176.117 0.254 0.000 1.139 288 I CA 1.214 62.689 61.300 0.291 0.000 1.438 288 I CB -0.205 38.049 38.000 0.423 0.000 1.085 288 I HN 0.187 nan 8.210 nan 0.000 0.427 289 G N 0.265 109.145 108.800 0.132 0.000 2.650 289 G HA2 -0.113 3.847 3.960 0.000 0.000 0.214 289 G HA3 -0.113 3.847 3.960 0.000 0.000 0.214 289 G C 1.114 176.055 174.900 0.069 0.000 1.136 289 G CA 0.223 45.415 45.100 0.153 0.000 0.789 289 G HN 0.267 nan 8.290 nan 0.000 0.536 290 N N 1.059 119.700 118.700 -0.098 0.000 2.273 290 N HA 0.122 4.862 4.740 0.000 0.000 0.231 290 N C -0.729 174.524 175.510 -0.429 0.000 1.134 290 N CA 0.000 52.766 53.050 -0.473 0.000 0.856 290 N CB 0.725 38.912 38.487 -0.500 0.000 1.068 290 N HN 0.214 nan 8.380 nan 0.000 0.510 291 D N -0.379 120.030 120.400 0.014 0.000 2.440 291 D HA 0.367 5.007 4.640 0.000 0.000 0.258 291 D C 1.574 178.092 176.300 0.363 0.000 1.092 291 D CA -0.540 53.564 54.000 0.174 0.000 1.016 291 D CB 1.869 42.815 40.800 0.243 0.000 1.141 291 D HN -0.114 nan 8.370 nan 0.000 0.552 292 I N -0.516 120.234 120.570 0.301 0.000 3.300 292 I HA 0.022 4.192 4.170 0.000 0.000 0.279 292 I C 0.332 176.530 176.117 0.136 0.000 1.172 292 I CA 0.362 61.823 61.300 0.268 0.000 1.431 292 I CB 0.493 38.534 38.000 0.068 0.000 1.240 292 I HN -0.011 nan 8.210 nan 0.000 0.453 293 V N 1.383 121.405 119.914 0.179 0.000 2.555 293 V HA 0.796 4.916 4.120 0.000 0.000 0.302 293 V C -0.211 176.021 176.094 0.230 0.000 1.038 293 V CA -0.732 61.643 62.300 0.125 0.000 0.887 293 V CB 1.466 33.336 31.823 0.078 0.000 0.991 293 V HN 0.231 nan 8.190 nan 0.000 0.434 294 A N 3.403 126.286 122.820 0.105 0.000 2.430 294 A HA 0.940 5.260 4.320 0.000 0.000 0.300 294 A C -1.047 176.678 177.584 0.235 0.000 1.124 294 A CA -0.687 51.500 52.037 0.251 0.000 0.766 294 A CB 2.097 21.306 19.000 0.348 0.000 1.328 294 A HN 0.716 nan 8.150 nan 0.000 0.424 295 V N 1.299 121.373 119.914 0.267 0.000 2.384 295 V HA 0.424 4.544 4.120 0.000 0.000 0.287 295 V C -0.455 175.751 176.094 0.187 0.000 1.020 295 V CA -0.531 61.898 62.300 0.216 0.000 0.850 295 V CB 1.231 33.203 31.823 0.248 0.000 0.987 295 V HN 0.599 nan 8.190 nan 0.000 0.436 296 V N 5.444 125.387 119.914 0.048 0.000 2.333 296 V HA 0.382 4.502 4.120 0.000 0.000 0.274 296 V C -0.418 175.621 176.094 -0.091 0.000 1.028 296 V CA -0.374 61.855 62.300 -0.119 0.000 0.851 296 V CB 0.825 32.340 31.823 -0.513 0.000 1.000 296 V HN 0.714 nan 8.190 nan 0.000 0.456 297 F N 4.751 124.601 119.950 -0.166 0.000 2.391 297 F HA 0.513 5.040 4.527 0.000 0.000 0.359 297 F C 0.388 175.921 175.800 -0.446 0.000 1.122 297 F CA -0.031 57.808 58.000 -0.270 0.000 1.120 297 F CB 0.924 39.894 39.000 -0.050 0.000 1.142 297 F HN 0.505 nan 8.300 nan 0.000 0.483 298 Q N 5.186 124.489 119.800 -0.829 0.000 2.309 298 Q HA 0.184 4.524 4.340 0.000 0.000 0.264 298 Q C -0.170 175.345 176.000 -0.808 0.000 1.008 298 Q CA -0.795 54.584 55.803 -0.708 0.000 0.853 298 Q CB 2.201 30.677 28.738 -0.438 0.000 1.314 298 Q HN 0.658 nan 8.270 nan 0.000 0.448 299 D N 0.649 120.743 120.400 -0.510 0.000 2.262 299 D HA -0.051 4.589 4.640 0.000 0.000 0.212 299 D C 0.497 176.701 176.300 -0.159 0.000 0.964 299 D CA 0.866 54.736 54.000 -0.217 0.000 0.875 299 D CB 0.869 41.712 40.800 0.072 0.000 0.996 299 D HN 0.421 nan 8.370 nan 0.000 0.497 300 E N 0.529 120.643 120.200 -0.143 0.000 3.523 300 E HA 0.158 4.508 4.350 0.000 0.000 0.526 300 E C 0.196 176.722 176.600 -0.123 0.000 0.298 300 E CA -0.053 56.289 56.400 -0.096 0.000 3.069 300 E CB 0.330 29.999 29.700 -0.051 0.000 2.322 300 E HN -0.121 nan 8.360 nan 0.000 0.415 301 N N -0.160 118.486 118.700 -0.091 0.000 2.658 301 N HA 0.072 4.812 4.740 0.000 0.000 0.238 301 N C -1.587 173.893 175.510 -0.051 0.000 1.495 301 N CA 0.052 53.052 53.050 -0.083 0.000 0.883 301 N CB 0.265 38.708 38.487 -0.073 0.000 1.463 301 N HN 0.152 nan 8.380 nan 0.000 0.531 302 T N 2.083 116.610 114.554 -0.045 0.000 2.913 302 T HA 0.319 4.669 4.350 0.000 0.000 0.297 302 T C -2.285 172.420 174.700 0.008 0.000 1.029 302 T CA -0.661 61.430 62.100 -0.015 0.000 1.104 302 T CB 1.217 70.082 68.868 -0.004 0.000 0.964 302 T HN 0.253 nan 8.240 nan 0.000 0.532 303 P HA 0.222 nan 4.420 nan 0.000 0.267 303 P C -1.034 176.315 177.300 0.081 0.000 1.200 303 P CA -0.200 62.919 63.100 0.031 0.000 0.772 303 P CB 0.304 32.005 31.700 0.001 0.000 0.855 304 F N 3.322 123.225 119.950 -0.078 0.000 2.569 304 F HA 0.478 5.005 4.527 -0.000 0.000 0.312 304 F C -1.179 174.558 175.800 -0.105 0.000 1.109 304 F CA -0.729 57.204 58.000 -0.111 0.000 0.919 304 F CB 1.743 40.654 39.000 -0.148 0.000 1.211 304 F HN 0.238 nan 8.300 nan 0.000 0.446 305 V N 3.821 123.197 119.914 -0.896 0.000 2.876 305 V HA 0.602 4.722 4.120 0.000 0.000 0.312 305 V C -2.233 173.350 176.094 -0.850 0.000 1.085 305 V CA -1.996 59.951 62.300 -0.589 0.000 0.945 305 V CB 1.588 33.246 31.823 -0.276 0.000 1.017 305 V HN 0.570 nan 8.190 nan 0.000 0.428 306 P HA -0.225 nan 4.420 nan 0.000 0.219 306 P C 0.843 178.088 177.300 -0.092 0.000 1.153 306 P CA 1.942 65.043 63.100 0.002 0.000 0.865 306 P CB 0.191 31.982 31.700 0.153 0.000 0.788 307 D N -1.861 118.445 120.400 -0.158 0.000 2.312 307 D HA -0.024 4.616 4.640 0.000 0.000 0.211 307 D C 1.903 178.119 176.300 -0.141 0.000 0.964 307 D CA 0.657 54.592 54.000 -0.109 0.000 0.877 307 D CB -0.594 40.153 40.800 -0.088 0.000 0.924 307 D HN 0.190 nan 8.370 nan 0.000 0.515 308 M N -0.399 119.026 119.600 -0.292 0.000 2.296 308 M HA -0.007 4.473 4.480 0.000 0.000 0.265 308 M C 0.365 176.601 176.300 -0.108 0.000 1.064 308 M CA 0.887 56.037 55.300 -0.251 0.000 1.109 308 M CB 0.338 32.678 32.600 -0.433 0.000 1.396 308 M HN -0.127 nan 8.290 nan 0.000 0.430 309 I N -0.246 120.298 120.570 -0.044 0.000 2.441 309 I HA 0.364 4.534 4.170 0.000 0.000 0.295 309 I C -0.194 176.018 176.117 0.158 0.000 0.994 309 I CA -0.882 60.497 61.300 0.131 0.000 1.144 309 I CB 1.840 40.003 38.000 0.272 0.000 1.314 309 I HN -0.132 nan 8.210 nan 0.000 0.445 310 A N 4.904 127.828 122.820 0.174 0.000 2.540 310 A HA 0.646 4.966 4.320 0.000 0.000 0.340 310 A C -0.108 177.577 177.584 0.169 0.000 1.424 310 A CA -0.297 51.824 52.037 0.140 0.000 0.940 310 A CB 0.081 19.141 19.000 0.100 0.000 1.149 310 A HN 0.707 nan 8.150 nan 0.000 0.505 311 S N 1.197 117.010 115.700 0.188 0.000 2.627 311 S HA 0.453 4.923 4.470 0.000 0.000 0.283 311 S C 0.094 174.799 174.600 0.176 0.000 1.127 311 S CA -0.806 57.517 58.200 0.206 0.000 0.863 311 S CB 1.281 64.649 63.200 0.279 0.000 1.121 311 S HN 0.401 nan 8.310 nan 0.000 0.479 312 N N -0.020 118.794 118.700 0.189 0.000 2.392 312 N HA 0.173 4.913 4.740 0.000 0.000 0.177 312 N C 0.674 176.309 175.510 0.208 0.000 1.066 312 N CA 0.481 53.608 53.050 0.129 0.000 0.895 312 N CB -0.254 38.272 38.487 0.065 0.000 0.988 312 N HN 0.617 nan 8.380 nan 0.000 0.457 313 F N 1.285 121.364 119.950 0.214 0.000 2.179 313 F HA 0.199 4.726 4.527 0.000 0.000 0.292 313 F C 0.818 176.887 175.800 0.447 0.000 1.089 313 F CA 0.123 58.324 58.000 0.334 0.000 1.295 313 F CB 0.147 39.299 39.000 0.254 0.000 1.041 313 F HN -0.166 nan 8.300 nan 0.000 0.487 314 L N 0.832 122.358 121.223 0.504 0.000 2.530 314 L HA -0.049 4.291 4.340 0.000 0.000 0.273 314 L C 0.287 177.277 176.870 0.200 0.000 1.141 314 L CA 0.322 55.335 54.840 0.289 0.000 0.905 314 L CB 0.234 42.420 42.059 0.212 0.000 1.202 314 L HN 0.199 nan 8.230 nan 0.000 0.473 315 H N 1.734 120.834 119.070 0.050 0.000 2.885 315 H HA 0.499 5.055 4.556 0.000 0.000 0.260 315 H C -0.024 175.319 175.328 0.025 0.000 0.985 315 H CA 0.402 56.500 56.048 0.084 0.000 1.210 315 H CB 1.004 30.877 29.762 0.185 0.000 1.466 315 H HN 0.619 nan 8.280 nan 0.000 0.493 316 A N -0.013 122.780 122.820 -0.045 0.000 2.540 316 A HA 0.567 4.887 4.320 0.000 0.000 0.297 316 A C -1.853 175.632 177.584 -0.165 0.000 1.056 316 A CA -0.594 51.442 52.037 -0.002 0.000 0.700 316 A CB 0.790 19.818 19.000 0.047 0.000 1.280 316 A HN 0.147 nan 8.150 nan 0.000 0.398 317 Y N 0.304 120.734 120.300 0.216 0.000 2.524 317 Y HA 0.615 5.165 4.550 0.000 0.000 0.344 317 Y C 0.023 176.001 175.900 0.130 0.000 1.012 317 Y CA -1.018 57.181 58.100 0.165 0.000 1.068 317 Y CB 2.422 40.992 38.460 0.184 0.000 1.249 317 Y HN 0.411 nan 8.280 nan 0.000 0.468 318 V N 3.449 123.500 119.914 0.229 0.000 2.378 318 V HA 0.345 4.465 4.120 0.000 0.000 0.288 318 V C -0.666 175.486 176.094 0.098 0.000 1.016 318 V CA -0.892 61.505 62.300 0.161 0.000 0.840 318 V CB 1.310 33.200 31.823 0.112 0.000 0.994 318 V HN 0.536 nan 8.190 nan 0.000 0.431 319 V N 6.198 126.149 119.914 0.062 0.000 2.364 319 V HA 0.380 4.500 4.120 0.000 0.000 0.272 319 V C -0.022 176.047 176.094 -0.041 0.000 1.036 319 V CA -0.380 61.893 62.300 -0.046 0.000 0.880 319 V CB 1.616 33.397 31.823 -0.071 0.000 0.991 319 V HN 0.605 nan 8.190 nan 0.000 0.460 320 V N 5.398 125.232 119.914 -0.133 0.000 2.378 320 V HA 0.413 4.533 4.120 0.000 0.000 0.288 320 V C -0.069 175.748 176.094 -0.461 0.000 1.016 320 V CA -0.494 61.682 62.300 -0.206 0.000 0.840 320 V CB 1.575 33.268 31.823 -0.218 0.000 0.994 320 V HN 0.835 nan 8.190 nan 0.000 0.431 321 Q N 3.191 122.809 119.800 -0.303 0.000 2.322 321 Q HA 0.682 5.022 4.340 0.000 0.000 0.265 321 Q C -0.476 175.392 176.000 -0.221 0.000 0.985 321 Q CA -0.506 55.082 55.803 -0.358 0.000 0.849 321 Q CB 2.067 30.670 28.738 -0.225 0.000 1.274 321 Q HN 0.864 nan 8.270 nan 0.000 0.449 322 A N 3.667 126.289 122.820 -0.330 0.000 2.301 322 A HA 0.414 4.734 4.320 0.000 0.000 0.298 322 A C -0.468 177.016 177.584 -0.168 0.000 1.185 322 A CA -0.333 51.619 52.037 -0.141 0.000 0.830 322 A CB 0.629 19.648 19.000 0.031 0.000 1.112 322 A HN 0.739 nan 8.150 nan 0.000 0.508 323 E N 1.999 122.066 120.200 -0.222 0.000 2.731 323 E HA 0.422 4.772 4.350 0.000 0.000 0.248 323 E C 0.237 176.729 176.600 -0.179 0.000 1.084 323 E CA -0.042 56.254 56.400 -0.173 0.000 0.776 323 E CB 0.669 30.267 29.700 -0.170 0.000 1.404 323 E HN 0.814 nan 8.360 nan 0.000 0.395 324 G N 2.555 111.283 108.800 -0.120 0.000 2.472 324 G HA2 0.372 4.332 3.960 0.000 0.000 0.291 324 G HA3 0.372 4.332 3.960 0.000 0.000 0.291 324 G C 0.214 175.058 174.900 -0.093 0.000 0.898 324 G CA 0.256 45.296 45.100 -0.100 0.000 1.645 324 G HN 0.381 nan 8.290 nan 0.000 0.459 325 G N 0.601 109.330 108.800 -0.118 0.000 2.609 325 G HA2 0.777 4.737 3.960 0.000 0.000 0.308 325 G HA3 0.777 4.737 3.960 0.000 0.000 0.308 325 G C 0.242 175.092 174.900 -0.084 0.000 1.369 325 G CA 0.279 45.320 45.100 -0.097 0.000 0.958 325 G HN 1.579 nan 8.290 nan 0.000 0.499 326 G N 2.636 111.399 108.800 -0.061 0.000 2.781 326 G HA2 -0.030 3.930 3.960 0.000 0.000 0.683 326 G HA3 -0.030 3.930 3.960 0.000 0.000 0.683 326 G C -1.726 173.151 174.900 -0.038 0.000 1.390 326 G CA -0.311 44.760 45.100 -0.048 0.000 0.850 326 G HN 0.763 nan 8.290 nan 0.000 0.557 327 P HA 0.272 nan 4.420 nan 0.000 0.259 327 P C -0.399 176.891 177.300 -0.017 0.000 1.480 327 P CA 0.829 63.918 63.100 -0.018 0.000 0.842 327 P CB 0.350 32.042 31.700 -0.013 0.000 1.513 328 D N 0.230 120.613 120.400 -0.028 0.000 2.591 328 D HA 0.334 4.974 4.640 0.000 0.000 0.222 328 D C -0.234 176.036 176.300 -0.051 0.000 1.360 328 D CA -0.170 53.815 54.000 -0.026 0.000 0.967 328 D CB 1.352 42.142 40.800 -0.017 0.000 1.456 328 D HN 0.127 nan 8.370 nan 0.000 0.588 329 G N 4.100 112.871 108.800 -0.048 0.000 2.912 329 G HA2 -0.194 3.766 3.960 0.000 0.000 0.246 329 G HA3 -0.194 3.766 3.960 0.000 0.000 0.246 329 G C -2.546 172.233 174.900 -0.202 0.000 0.352 329 G CA -0.862 44.184 45.100 -0.089 0.000 1.051 329 G HN 0.356 nan 8.290 nan 0.000 0.501 330 P HA 0.122 nan 4.420 nan 0.000 0.261 330 P C 0.439 177.268 177.300 -0.785 0.000 1.183 330 P CA -0.276 62.538 63.100 -0.476 0.000 0.761 330 P CB 0.510 31.920 31.700 -0.483 0.000 0.785 331 L N 4.945 125.855 121.223 -0.522 0.000 2.361 331 L HA 0.170 4.510 4.340 0.000 0.000 0.278 331 L C 0.136 176.723 176.870 -0.472 0.000 1.113 331 L CA -0.008 54.565 54.840 -0.445 0.000 0.849 331 L CB -1.082 40.820 42.059 -0.261 0.000 1.155 331 L HN 0.393 nan 8.230 nan 0.000 0.452 332 Y N 2.694 122.846 120.300 -0.247 0.000 2.341 332 Y HA 0.263 4.813 4.550 0.000 0.000 0.340 332 Y C 0.674 176.450 175.900 -0.206 0.000 0.997 332 Y CA -0.621 57.322 58.100 -0.261 0.000 1.149 332 Y CB 0.916 39.161 38.460 -0.359 0.000 1.171 332 Y HN 0.397 nan 8.280 nan 0.000 0.494 333 K N 3.454 123.843 120.400 -0.019 0.000 2.273 333 K HA 0.420 4.740 4.320 0.000 0.000 0.287 333 K C -1.057 175.547 176.600 0.006 0.000 1.089 333 K CA -0.369 55.896 56.287 -0.036 0.000 0.909 333 K CB 0.678 33.134 32.500 -0.072 0.000 1.123 333 K HN 0.338 nan 8.250 nan 0.000 0.473 334 V N 3.022 122.979 119.914 0.073 0.000 2.370 334 V HA 0.246 4.366 4.120 0.000 0.000 0.283 334 V C -0.084 176.089 176.094 0.131 0.000 1.023 334 V CA -0.609 61.775 62.300 0.140 0.000 0.857 334 V CB 1.184 33.180 31.823 0.288 0.000 0.985 334 V HN 0.860 nan 8.190 nan 0.000 0.443 335 S N 4.041 119.805 115.700 0.107 0.000 2.599 335 S HA 0.900 5.370 4.470 0.000 0.000 0.294 335 S C -0.727 173.956 174.600 0.139 0.000 1.094 335 S CA -0.816 57.450 58.200 0.109 0.000 0.931 335 S CB 2.156 65.399 63.200 0.071 0.000 1.093 335 S HN 1.004 nan 8.310 nan 0.000 0.488 336 V N -0.940 119.062 119.914 0.147 0.000 2.531 336 V HA 0.858 4.978 4.120 0.000 0.000 0.301 336 V C -0.288 175.924 176.094 0.196 0.000 1.034 336 V CA -0.360 62.049 62.300 0.181 0.000 0.865 336 V CB 0.799 32.717 31.823 0.158 0.000 0.995 336 V HN 1.047 nan 8.190 nan 0.000 0.424 337 T N 3.117 117.830 114.554 0.266 0.000 2.876 337 T HA 0.914 5.264 4.350 0.000 0.000 0.289 337 T C -0.322 174.598 174.700 0.366 0.000 1.014 337 T CA 0.504 62.773 62.100 0.282 0.000 0.986 337 T CB 1.528 70.558 68.868 0.270 0.000 1.021 337 T HN 1.816 nan 8.240 nan 0.000 0.458 338 A N 3.871 126.872 122.820 0.301 0.000 2.534 338 A HA 0.865 5.185 4.320 0.000 0.000 0.300 338 A C -0.732 176.979 177.584 0.212 0.000 1.223 338 A CA -0.930 51.283 52.037 0.294 0.000 0.666 338 A CB 1.036 20.224 19.000 0.312 0.000 1.316 338 A HN 0.729 nan 8.150 nan 0.000 0.468 339 R N 0.251 120.857 120.500 0.176 0.000 2.652 339 R HA 0.250 4.590 4.340 0.000 0.000 0.271 339 R C -0.515 175.867 176.300 0.137 0.000 1.129 339 R CA -0.339 55.830 56.100 0.116 0.000 1.200 339 R CB 0.142 30.468 30.300 0.044 0.000 1.146 339 R HN 0.725 nan 8.270 nan 0.000 0.581 340 D N 0.420 120.883 120.400 0.106 0.000 2.363 340 D HA -0.073 4.567 4.640 0.000 0.000 0.220 340 D C 0.701 177.076 176.300 0.124 0.000 0.994 340 D CA 0.765 54.830 54.000 0.107 0.000 0.890 340 D CB 0.075 40.922 40.800 0.078 0.000 0.906 340 D HN 0.387 nan 8.370 nan 0.000 0.530 341 D N 0.391 120.879 120.400 0.147 0.000 2.162 341 D HA -0.070 4.570 4.640 0.000 0.000 0.203 341 D C 0.791 177.205 176.300 0.190 0.000 0.967 341 D CA 0.325 54.427 54.000 0.170 0.000 0.840 341 D CB 0.464 41.400 40.800 0.225 0.000 0.972 341 D HN 0.094 nan 8.370 nan 0.000 0.482 342 V N -0.234 119.812 119.914 0.220 0.000 2.583 342 V HA 0.504 4.624 4.120 0.000 0.000 0.287 342 V C -2.360 173.879 176.094 0.242 0.000 1.051 342 V CA -1.519 60.917 62.300 0.226 0.000 1.010 342 V CB 0.843 32.812 31.823 0.243 0.000 0.988 342 V HN -0.115 nan 8.190 nan 0.000 0.478 343 P HA 0.360 nan 4.420 nan 0.000 0.278 343 P C -0.554 176.969 177.300 0.373 0.000 1.266 343 P CA -0.695 62.565 63.100 0.266 0.000 0.807 343 P CB 0.393 32.223 31.700 0.216 0.000 1.094 344 F N 2.185 122.236 119.950 0.167 0.000 2.553 344 F HA 0.329 4.856 4.527 0.000 0.000 0.356 344 F C -0.231 175.670 175.800 0.169 0.000 1.142 344 F CA 0.338 58.377 58.000 0.066 0.000 1.322 344 F CB 0.056 39.061 39.000 0.008 0.000 1.126 344 F HN 0.335 nan 8.300 nan 0.000 0.599 345 F N 2.068 121.440 119.950 -0.963 0.000 3.129 345 F HA 0.825 5.352 4.527 0.000 0.000 0.326 345 F C 0.022 175.340 175.800 -0.803 0.000 1.202 345 F CA -0.882 56.669 58.000 -0.749 0.000 0.929 345 F CB 0.171 38.984 39.000 -0.312 0.000 1.473 345 F HN 0.960 nan 8.300 nan 0.000 0.512 346 G N 0.229 108.965 108.800 -0.107 0.000 2.877 346 G HA2 0.024 3.984 3.960 0.000 0.000 0.279 346 G HA3 0.024 3.984 3.960 0.000 0.000 0.279 346 G C -3.253 171.528 174.900 -0.198 0.000 1.431 346 G CA -0.677 44.331 45.100 -0.154 0.000 0.883 346 G HN 0.649 nan 8.290 nan 0.000 0.547 347 P HA 0.377 nan 4.420 nan 0.000 0.276 347 P C -2.172 175.297 177.300 0.282 0.000 1.230 347 P CA -1.040 62.102 63.100 0.072 0.000 0.776 347 P CB 0.470 32.247 31.700 0.128 0.000 0.888 348 P HA 0.104 nan 4.420 nan 0.000 0.270 348 P C -0.345 177.198 177.300 0.404 0.000 1.223 348 P CA -0.011 63.324 63.100 0.391 0.000 0.785 348 P CB 0.403 32.300 31.700 0.328 0.000 0.923 349 L N 3.790 125.203 121.223 0.317 0.000 2.360 349 L HA 0.239 4.579 4.340 0.000 0.000 0.276 349 L C -1.647 175.279 176.870 0.094 0.000 1.121 349 L CA -1.600 53.376 54.840 0.226 0.000 0.845 349 L CB -0.301 41.866 42.059 0.179 0.000 1.143 349 L HN 0.316 nan 8.230 nan 0.000 0.452 350 P HA -0.012 nan 4.420 nan 0.000 0.269 350 P C -0.070 177.175 177.300 -0.092 0.000 1.217 350 P CA -0.307 62.739 63.100 -0.090 0.000 0.783 350 P CB 0.492 32.032 31.700 -0.267 0.000 0.898 351 D N 0.329 120.682 120.400 -0.079 0.000 2.234 351 D HA -0.090 4.550 4.640 0.000 0.000 0.205 351 D C -0.916 175.324 176.300 -0.100 0.000 0.962 351 D CA 0.777 54.735 54.000 -0.071 0.000 0.855 351 D CB -1.894 38.877 40.800 -0.049 0.000 0.951 351 D HN 0.253 nan 8.370 nan 0.000 0.500 352 P HA 0.033 nan 4.420 nan 0.000 0.216 352 P C 0.829 178.010 177.300 -0.199 0.000 1.150 352 P CA 2.108 65.103 63.100 -0.174 0.000 0.837 352 P CB -0.163 31.403 31.700 -0.223 0.000 0.786 353 A N -2.848 119.826 122.820 -0.244 0.000 2.847 353 A HA -0.124 4.196 4.320 0.000 0.000 0.263 353 A C 0.354 177.798 177.584 -0.235 0.000 1.391 353 A CA 0.974 52.891 52.037 -0.199 0.000 0.866 353 A CB -2.146 16.803 19.000 -0.085 0.000 1.057 353 A HN 0.207 nan 8.150 nan 0.000 0.673 354 V N -1.442 118.219 119.914 -0.422 0.000 2.971 354 V HA 0.850 4.970 4.120 0.000 0.000 0.309 354 V C -0.359 175.361 176.094 -0.623 0.000 1.130 354 V CA -0.620 61.470 62.300 -0.351 0.000 0.964 354 V CB 2.192 33.876 31.823 -0.231 0.000 1.029 354 V HN 0.503 nan 8.190 nan 0.000 0.427 355 F N 1.578 121.320 119.950 -0.347 0.000 2.654 355 F HA 0.725 5.252 4.527 0.000 0.000 0.334 355 F C 0.154 175.734 175.800 -0.366 0.000 1.078 355 F CA -0.863 56.894 58.000 -0.405 0.000 0.986 355 F CB 1.768 40.304 39.000 -0.772 0.000 1.362 355 F HN 0.188 nan 8.300 nan 0.000 0.498 356 R N 1.355 121.851 120.500 -0.006 0.000 2.670 356 R HA 0.289 4.629 4.340 0.000 0.000 0.289 356 R C -0.683 175.679 176.300 0.104 0.000 0.965 356 R CA -0.934 55.147 56.100 -0.033 0.000 0.899 356 R CB 2.134 32.414 30.300 -0.032 0.000 1.173 356 R HN 0.710 nan 8.270 nan 0.000 0.456 357 K N 1.429 121.871 120.400 0.070 0.000 2.561 357 K HA 0.089 4.409 4.320 0.000 0.000 0.280 357 K C -0.266 176.460 176.600 0.210 0.000 0.975 357 K CA 1.448 57.778 56.287 0.072 0.000 1.024 357 K CB 0.230 32.741 32.500 0.019 0.000 0.883 357 K HN 0.859 nan 8.250 nan 0.000 0.496 358 G N 3.954 112.986 108.800 0.386 0.000 2.402 358 G HA2 -0.073 3.887 3.960 0.000 0.000 0.666 358 G HA3 -0.073 3.887 3.960 0.000 0.000 0.666 358 G C -2.299 172.803 174.900 0.337 0.000 1.402 358 G CA -0.746 44.546 45.100 0.320 0.000 0.920 358 G HN 0.422 nan 8.290 nan 0.000 0.651 359 P HA -0.249 nan 4.420 nan 0.000 0.222 359 P C 1.672 179.063 177.300 0.151 0.000 1.155 359 P CA 2.080 65.258 63.100 0.130 0.000 0.890 359 P CB 0.210 31.971 31.700 0.100 0.000 0.790 360 E N -0.976 119.342 120.200 0.198 0.000 2.082 360 E HA -0.253 4.097 4.350 0.000 0.000 0.215 360 E C 1.776 178.538 176.600 0.270 0.000 1.048 360 E CA 1.958 58.495 56.400 0.228 0.000 0.869 360 E CB -1.324 28.524 29.700 0.246 0.000 0.773 360 E HN 0.317 nan 8.360 nan 0.000 0.466 361 F N 0.664 120.716 119.950 0.170 0.000 2.317 361 F HA 0.119 4.646 4.527 0.000 0.000 0.293 361 F C 2.377 178.213 175.800 0.061 0.000 1.085 361 F CA 1.449 59.477 58.000 0.046 0.000 1.390 361 F CB -0.707 38.339 39.000 0.077 0.000 1.077 361 F HN 0.137 nan 8.300 nan 0.000 0.517 362 Q N 0.971 120.676 119.800 -0.158 0.000 2.118 362 Q HA -0.326 4.014 4.340 0.000 0.000 0.211 362 Q C 2.185 177.843 176.000 -0.571 0.000 0.998 362 Q CA 2.501 57.980 55.803 -0.540 0.000 0.872 362 Q CB -0.564 27.840 28.738 -0.556 0.000 0.925 362 Q HN 0.659 nan 8.270 nan 0.000 0.414 363 E N -0.737 119.262 120.200 -0.335 0.000 2.085 363 E HA -0.193 4.157 4.350 0.000 0.000 0.194 363 E C 1.852 178.271 176.600 -0.301 0.000 0.994 363 E CA 1.242 57.450 56.400 -0.321 0.000 0.801 363 E CB -0.274 29.426 29.700 -0.000 0.000 0.743 363 E HN 0.403 nan 8.360 nan 0.000 0.453 364 F N 1.279 121.033 119.950 -0.328 0.000 2.075 364 F HA -0.241 4.286 4.527 0.000 0.000 0.297 364 F C 2.198 177.767 175.800 -0.385 0.000 1.113 364 F CA 1.336 59.168 58.000 -0.280 0.000 1.218 364 F CB -0.570 38.264 39.000 -0.277 0.000 0.984 364 F HN 0.039 nan 8.300 nan 0.000 0.472 365 L N 0.622 121.655 121.223 -0.317 0.000 1.997 365 L HA -0.259 4.081 4.340 0.000 0.000 0.216 365 L C 2.280 178.846 176.870 -0.507 0.000 1.074 365 L CA 2.041 56.648 54.840 -0.389 0.000 0.763 365 L CB -1.016 40.715 42.059 -0.547 0.000 0.890 365 L HN 0.311 nan 8.230 nan 0.000 0.434 366 L N -1.068 119.773 121.223 -0.636 0.000 1.989 366 L HA -0.261 4.079 4.340 0.000 0.000 0.211 366 L C 2.630 179.195 176.870 -0.507 0.000 1.071 366 L CA 2.128 56.551 54.840 -0.695 0.000 0.749 366 L CB -1.425 39.910 42.059 -1.205 0.000 0.890 366 L HN 0.570 nan 8.230 nan 0.000 0.431 367 T N -2.049 112.271 114.554 -0.391 0.000 2.720 367 T HA -0.288 4.062 4.350 0.000 0.000 0.268 367 T C 1.851 176.364 174.700 -0.311 0.000 1.037 367 T CA 1.650 63.673 62.100 -0.129 0.000 1.144 367 T CB -0.277 68.572 68.868 -0.032 0.000 0.864 367 T HN 0.079 nan 8.240 nan 0.000 0.444 368 K N 1.000 121.107 120.400 -0.488 0.000 2.097 368 K HA 0.106 4.426 4.320 0.000 0.000 0.206 368 K C 2.272 178.673 176.600 -0.331 0.000 1.049 368 K CA 1.098 57.133 56.287 -0.420 0.000 0.933 368 K CB -0.686 31.447 32.500 -0.612 0.000 0.717 368 K HN 0.467 nan 8.250 nan 0.000 0.442 369 L N 0.164 121.088 121.223 -0.497 0.000 2.017 369 L HA -0.151 4.189 4.340 0.000 0.000 0.208 369 L C 2.307 178.743 176.870 -0.723 0.000 1.073 369 L CA 1.240 55.624 54.840 -0.760 0.000 0.745 369 L CB -0.346 40.963 42.059 -1.251 0.000 0.894 369 L HN 0.212 nan 8.230 nan 0.000 0.432 370 I N -0.196 120.001 120.570 -0.621 0.000 2.163 370 I HA -0.285 3.885 4.170 0.000 0.000 0.240 370 I C 2.112 177.750 176.117 -0.800 0.000 1.081 370 I CA 1.105 61.923 61.300 -0.804 0.000 1.353 370 I CB -0.517 37.015 38.000 -0.780 0.000 1.054 370 I HN 0.328 nan 8.210 nan 0.000 0.407 371 N N 1.268 119.704 118.700 -0.440 0.000 2.258 371 N HA -0.175 4.565 4.740 0.000 0.000 0.187 371 N C 1.754 176.958 175.510 -0.510 0.000 1.012 371 N CA 1.545 54.460 53.050 -0.224 0.000 0.870 371 N CB -0.374 38.090 38.487 -0.038 0.000 0.977 371 N HN 0.418 nan 8.380 nan 0.000 0.434 372 A N 0.860 123.185 122.820 -0.824 0.000 1.872 372 A HA -0.132 4.188 4.320 0.000 0.000 0.214 372 A C 2.199 179.276 177.584 -0.844 0.000 1.187 372 A CA 1.493 52.700 52.037 -1.383 0.000 0.614 372 A CB -0.606 17.803 19.000 -0.985 0.000 0.826 372 A HN 0.360 nan 8.150 nan 0.000 0.442 373 E N -1.324 118.480 120.200 -0.660 0.000 2.085 373 E HA -0.232 4.118 4.350 0.000 0.000 0.194 373 E C 1.771 177.774 176.600 -0.995 0.000 0.994 373 E CA 1.596 57.570 56.400 -0.711 0.000 0.801 373 E CB -0.290 29.101 29.700 -0.514 0.000 0.743 373 E HN 0.661 nan 8.360 nan 0.000 0.453 374 Y N 0.241 120.162 120.300 -0.633 0.000 2.097 374 Y HA -0.165 4.385 4.550 0.000 0.000 0.282 374 Y C 2.392 178.113 175.900 -0.299 0.000 1.152 374 Y CA 1.020 58.885 58.100 -0.392 0.000 1.136 374 Y CB -1.252 37.128 38.460 -0.134 0.000 0.975 374 Y HN 0.165 nan 8.280 nan 0.000 0.498 375 A N -0.883 121.841 122.820 -0.160 0.000 1.940 375 A HA -0.225 4.095 4.320 0.000 0.000 0.219 375 A C 2.459 179.987 177.584 -0.092 0.000 1.176 375 A CA 1.847 53.828 52.037 -0.094 0.000 0.631 375 A CB -1.478 17.453 19.000 -0.114 0.000 0.814 375 A HN 0.592 nan 8.150 nan 0.000 0.446 376 C N -1.908 117.237 119.300 -0.259 0.000 2.425 376 C HA -0.112 4.348 4.460 0.000 0.000 0.277 376 C C 2.418 177.363 174.990 -0.074 0.000 1.280 376 C CA 0.812 59.729 59.018 -0.169 0.000 1.744 376 C CB -1.649 25.910 27.740 -0.302 0.000 1.989 376 C HN 0.712 nan 8.230 nan 0.000 0.491 377 Y N 1.593 121.803 120.300 -0.150 0.000 2.298 377 Y HA -0.155 4.395 4.550 0.000 0.000 0.287 377 Y C 2.298 178.208 175.900 0.017 0.000 1.164 377 Y CA 1.086 59.102 58.100 -0.140 0.000 1.229 377 Y CB -0.764 37.637 38.460 -0.098 0.000 0.977 377 Y HN 0.444 nan 8.280 nan 0.000 0.538 378 K N -0.019 120.491 120.400 0.183 0.000 2.459 378 K HA 0.258 4.578 4.320 0.000 0.000 0.193 378 K C 0.961 177.652 176.600 0.151 0.000 1.030 378 K CA 0.373 56.748 56.287 0.148 0.000 1.026 378 K CB -0.035 32.539 32.500 0.122 0.000 0.809 378 K HN 0.104 nan 8.250 nan 0.000 0.504 379 A N 1.970 124.899 122.820 0.182 0.000 2.466 379 A HA -0.070 4.250 4.320 0.000 0.000 0.238 379 A C 1.367 179.028 177.584 0.128 0.000 1.074 379 A CA -0.119 52.026 52.037 0.180 0.000 0.774 379 A CB 0.409 19.534 19.000 0.208 0.000 1.015 379 A HN 0.175 nan 8.150 nan 0.000 0.498 380 E N 1.171 121.430 120.200 0.098 0.000 2.058 380 E HA -0.207 4.143 4.350 0.000 0.000 0.194 380 E C 1.650 178.245 176.600 -0.008 0.000 0.997 380 E CA 1.933 58.365 56.400 0.053 0.000 0.801 380 E CB -0.147 29.583 29.700 0.051 0.000 0.746 380 E HN 0.745 nan 8.360 nan 0.000 0.450 381 K N -0.656 119.691 120.400 -0.088 0.000 2.074 381 K HA -0.169 4.151 4.320 0.000 0.000 0.209 381 K C 2.225 178.624 176.600 -0.334 0.000 1.048 381 K CA 1.643 57.771 56.287 -0.265 0.000 0.926 381 K CB -0.280 31.963 32.500 -0.428 0.000 0.713 381 K HN 0.127 nan 8.250 nan 0.000 0.444 382 F N 0.447 120.329 119.950 -0.114 0.000 2.179 382 F HA 0.055 4.582 4.527 -0.000 0.000 0.292 382 F C 2.551 178.317 175.800 -0.057 0.000 1.089 382 F CA 0.725 58.658 58.000 -0.110 0.000 1.295 382 F CB -0.830 38.107 39.000 -0.106 0.000 1.041 382 F HN -0.043 nan 8.300 nan 0.000 0.487 383 A N 0.208 123.125 122.820 0.162 0.000 1.940 383 A HA -0.255 4.065 4.320 0.000 0.000 0.219 383 A C 2.234 179.852 177.584 0.057 0.000 1.176 383 A CA 2.022 54.117 52.037 0.097 0.000 0.631 383 A CB -0.831 18.224 19.000 0.092 0.000 0.814 383 A HN 0.378 nan 8.150 nan 0.000 0.446 384 K N -0.072 120.352 120.400 0.041 0.000 2.097 384 K HA -0.120 4.200 4.320 0.000 0.000 0.206 384 K C 1.331 177.946 176.600 0.026 0.000 1.049 384 K CA 1.682 57.985 56.287 0.027 0.000 0.933 384 K CB -0.297 32.210 32.500 0.011 0.000 0.717 384 K HN 0.493 nan 8.250 nan 0.000 0.442 385 L N -0.901 120.337 121.223 0.024 0.000 2.628 385 L HA 0.300 4.640 4.340 0.000 0.000 0.229 385 L C 1.534 178.425 176.870 0.034 0.000 1.137 385 L CA 0.608 55.464 54.840 0.027 0.000 0.909 385 L CB 0.294 42.364 42.059 0.017 0.000 1.137 385 L HN 0.067 nan 8.230 nan 0.000 0.470 386 E N 0.939 121.159 120.200 0.033 0.000 2.102 386 E HA -0.105 4.245 4.350 0.000 0.000 0.190 386 E C 1.502 178.123 176.600 0.035 0.000 0.971 386 E CA 0.765 57.169 56.400 0.006 0.000 0.821 386 E CB 0.328 30.013 29.700 -0.026 0.000 0.777 386 E HN 0.717 nan 8.360 nan 0.000 0.460 387 E N 0.501 120.726 120.200 0.042 0.000 2.152 387 E HA -0.167 4.183 4.350 0.000 0.000 0.192 387 E C 2.238 178.875 176.600 0.062 0.000 0.983 387 E CA 0.542 56.975 56.400 0.056 0.000 0.818 387 E CB -0.055 29.674 29.700 0.049 0.000 0.758 387 E HN 0.088 nan 8.360 nan 0.000 0.467 388 R N 0.724 121.253 120.500 0.050 0.000 2.073 388 R HA -0.124 4.216 4.340 0.000 0.000 0.234 388 R C 2.107 178.440 176.300 0.054 0.000 1.134 388 R CA 1.982 58.110 56.100 0.046 0.000 0.952 388 R CB -0.271 30.050 30.300 0.034 0.000 0.850 388 R HN 0.014 nan 8.270 nan 0.000 0.433 389 T N 0.534 115.126 114.554 0.064 0.000 2.746 389 T HA -0.135 4.215 4.350 0.000 0.000 0.267 389 T C 1.740 176.502 174.700 0.104 0.000 1.039 389 T CA 1.505 63.653 62.100 0.080 0.000 1.142 389 T CB -0.275 68.649 68.868 0.094 0.000 0.866 389 T HN 0.335 nan 8.240 nan 0.000 0.444 390 R N 1.080 121.670 120.500 0.149 0.000 2.082 390 R HA -0.100 4.240 4.340 0.000 0.000 0.234 390 R C 2.647 179.043 176.300 0.161 0.000 1.136 390 R CA 1.723 57.928 56.100 0.176 0.000 0.935 390 R CB -0.614 29.796 30.300 0.183 0.000 0.842 390 R HN 0.363 nan 8.270 nan 0.000 0.430 391 A N 0.452 123.339 122.820 0.112 0.000 1.877 391 A HA -0.125 4.195 4.320 0.000 0.000 0.216 391 A C 2.385 179.983 177.584 0.024 0.000 1.186 391 A CA 1.840 53.922 52.037 0.076 0.000 0.620 391 A CB -1.015 18.025 19.000 0.067 0.000 0.822 391 A HN 0.582 nan 8.150 nan 0.000 0.443 392 A N -0.779 122.056 122.820 0.025 0.000 1.908 392 A HA -0.085 4.235 4.320 0.000 0.000 0.218 392 A C 2.215 179.787 177.584 -0.020 0.000 1.181 392 A CA 1.658 53.694 52.037 -0.002 0.000 0.627 392 A CB -0.509 18.498 19.000 0.012 0.000 0.818 392 A HN 0.507 nan 8.150 nan 0.000 0.445 393 L N -1.313 119.916 121.223 0.010 0.000 2.209 393 L HA 0.003 4.343 4.340 0.000 0.000 0.207 393 L C 2.346 179.216 176.870 -0.000 0.000 1.094 393 L CA 0.688 55.538 54.840 0.018 0.000 0.790 393 L CB -0.083 41.966 42.059 -0.016 0.000 0.932 393 L HN 0.482 nan 8.230 nan 0.000 0.447 394 L N -0.429 120.787 121.223 -0.012 0.000 2.093 394 L HA -0.202 4.138 4.340 0.000 0.000 0.208 394 L C 2.301 178.991 176.870 -0.300 0.000 1.085 394 L CA 1.768 56.409 54.840 -0.332 0.000 0.755 394 L CB -0.523 41.419 42.059 -0.195 0.000 0.904 394 L HN 0.244 nan 8.230 nan 0.000 0.435 395 E N -1.098 118.924 120.200 -0.297 0.000 2.106 395 E HA -0.181 4.169 4.350 0.000 0.000 0.192 395 E C 1.809 178.266 176.600 -0.237 0.000 0.984 395 E CA 1.611 57.712 56.400 -0.499 0.000 0.806 395 E CB 0.056 29.491 29.700 -0.442 0.000 0.750 395 E HN 0.603 nan 8.360 nan 0.000 0.458 396 T N 1.769 116.239 114.554 -0.140 0.000 2.737 396 T HA -0.163 4.187 4.350 0.000 0.000 0.265 396 T C 1.882 176.539 174.700 -0.073 0.000 1.038 396 T CA 1.089 63.143 62.100 -0.076 0.000 1.144 396 T CB -0.323 68.519 68.868 -0.044 0.000 0.866 396 T HN 0.128 nan 8.240 nan 0.000 0.434 397 L N 0.530 121.686 121.223 -0.111 0.000 2.013 397 L HA -0.129 4.211 4.340 0.000 0.000 0.212 397 L C 2.211 179.021 176.870 -0.100 0.000 1.073 397 L CA 1.816 56.579 54.840 -0.128 0.000 0.753 397 L CB -0.909 40.975 42.059 -0.292 0.000 0.890 397 L HN 0.326 nan 8.230 nan 0.000 0.432 398 Y N 0.259 120.422 120.300 -0.228 0.000 2.128 398 Y HA -0.258 4.292 4.550 0.000 0.000 0.284 398 Y C 2.499 178.302 175.900 -0.161 0.000 1.154 398 Y CA 2.203 60.201 58.100 -0.170 0.000 1.149 398 Y CB -0.163 38.203 38.460 -0.156 0.000 0.976 398 Y HN 0.293 nan 8.280 nan 0.000 0.505 399 E N 0.311 120.502 120.200 -0.016 0.000 2.150 399 E HA -0.175 4.175 4.350 0.000 0.000 0.193 399 E C 2.059 178.578 176.600 -0.134 0.000 0.985 399 E CA 1.102 57.469 56.400 -0.054 0.000 0.814 399 E CB -0.083 29.631 29.700 0.023 0.000 0.752 399 E HN 0.638 nan 8.360 nan 0.000 0.466 400 E N 0.565 120.706 120.200 -0.098 0.000 2.031 400 E HA -0.129 4.221 4.350 0.000 0.000 0.193 400 E C 2.407 178.969 176.600 -0.063 0.000 0.994 400 E CA 0.628 57.009 56.400 -0.031 0.000 0.800 400 E CB -0.266 29.443 29.700 0.015 0.000 0.752 400 E HN 0.290 nan 8.360 nan 0.000 0.447 401 L N 0.486 121.623 121.223 -0.144 0.000 2.083 401 L HA -0.179 4.161 4.340 0.000 0.000 0.209 401 L C 2.778 179.448 176.870 -0.332 0.000 1.083 401 L CA 1.177 55.933 54.840 -0.139 0.000 0.752 401 L CB -0.621 41.371 42.059 -0.111 0.000 0.899 401 L HN 0.281 nan 8.230 nan 0.000 0.433 402 H N 0.241 118.828 119.070 -0.805 0.000 2.372 402 H HA -0.110 4.446 4.556 0.000 0.000 0.301 402 H C 2.356 177.429 175.328 -0.425 0.000 1.065 402 H CA 1.194 56.659 56.048 -0.972 0.000 1.364 402 H CB 0.376 29.368 29.762 -1.283 0.000 1.406 402 H HN 0.117 nan 8.280 nan 0.000 0.521 403 I N 1.483 121.710 120.570 -0.572 0.000 2.163 403 I HA -0.279 3.891 4.170 0.000 0.000 0.243 403 I C 2.427 178.229 176.117 -0.526 0.000 1.085 403 I CA 1.409 62.367 61.300 -0.570 0.000 1.347 403 I CB -1.321 36.406 38.000 -0.456 0.000 1.044 403 I HN 0.457 nan 8.210 nan 0.000 0.408 404 H N -0.250 118.561 119.070 -0.431 0.000 2.428 404 H HA 0.030 4.586 4.556 0.000 0.000 0.296 404 H C 2.408 177.596 175.328 -0.232 0.000 1.062 404 H CA 1.229 57.002 56.048 -0.458 0.000 1.350 404 H CB 0.217 29.382 29.762 -0.996 0.000 1.403 404 H HN 0.250 nan 8.280 nan 0.000 0.533 405 S N 0.706 116.384 115.700 -0.037 0.000 2.383 405 S HA -0.115 4.355 4.470 0.000 0.000 0.227 405 S C 2.128 176.727 174.600 -0.001 0.000 1.026 405 S CA 0.700 58.940 58.200 0.067 0.000 0.981 405 S CB 0.092 63.428 63.200 0.228 0.000 0.818 405 S HN 0.406 nan 8.310 nan 0.000 0.472 406 Q N 1.482 121.202 119.800 -0.133 0.000 1.948 406 Q HA -0.104 4.236 4.340 0.000 0.000 0.205 406 Q C 2.502 178.433 176.000 -0.116 0.000 0.992 406 Q CA 1.806 57.515 55.803 -0.157 0.000 0.849 406 Q CB -1.138 27.407 28.738 -0.321 0.000 0.918 406 Q HN 0.674 nan 8.270 nan 0.000 0.421 407 S N -0.421 115.182 115.700 -0.163 0.000 2.626 407 S HA -0.113 4.357 4.470 0.000 0.000 0.245 407 S C 1.552 176.122 174.600 -0.050 0.000 0.973 407 S CA 0.734 58.861 58.200 -0.122 0.000 0.959 407 S CB -0.068 63.024 63.200 -0.180 0.000 0.762 407 S HN 0.171 nan 8.310 nan 0.000 0.539 408 M N 0.426 120.014 119.600 -0.019 0.000 2.492 408 M HA 0.443 4.923 4.480 0.000 0.000 0.255 408 M C 1.174 177.485 176.300 0.017 0.000 1.139 408 M CA 0.886 56.200 55.300 0.023 0.000 1.096 408 M CB -0.038 32.598 32.600 0.059 0.000 1.360 408 M HN 0.272 nan 8.290 nan 0.000 0.480 409 M N -0.919 118.684 119.600 0.005 0.000 2.346 409 M HA 0.423 4.903 4.480 0.000 0.000 0.280 409 M C 0.624 176.920 176.300 -0.006 0.000 1.075 409 M CA 0.333 55.638 55.300 0.008 0.000 0.989 409 M CB -0.586 32.025 32.600 0.019 0.000 1.447 409 M HN 0.278 nan 8.290 nan 0.000 0.511 410 G N 2.768 111.556 108.800 -0.021 0.000 2.587 410 G HA2 -0.136 3.824 3.960 0.000 0.000 0.274 410 G HA3 -0.136 3.824 3.960 0.000 0.000 0.274 410 G C -0.930 173.946 174.900 -0.039 0.000 1.046 410 G CA -0.447 44.635 45.100 -0.030 0.000 1.308 410 G HN 0.313 nan 8.290 nan 0.000 0.529 411 L N 1.278 122.462 121.223 -0.064 0.000 2.568 411 L HA 0.723 5.063 4.340 0.000 0.000 0.262 411 L C 0.834 177.644 176.870 -0.100 0.000 0.980 411 L CA 0.472 55.270 54.840 -0.071 0.000 0.882 411 L CB 0.624 42.640 42.059 -0.073 0.000 1.198 411 L HN 0.779 nan 8.230 nan 0.000 0.425 412 G N 1.481 110.232 108.800 -0.081 0.000 3.354 412 G HA2 0.513 4.473 3.960 0.000 0.000 0.174 412 G HA3 0.513 4.473 3.960 0.000 0.000 0.174 412 G C 0.434 175.294 174.900 -0.067 0.000 1.140 412 G CA 0.457 45.503 45.100 -0.091 0.000 0.897 412 G HN 0.472 nan 8.290 nan 0.000 0.685 413 G N -0.754 108.012 108.800 -0.058 0.000 2.759 413 G HA2 0.297 4.257 3.960 0.000 0.000 0.208 413 G HA3 0.297 4.257 3.960 0.000 0.000 0.208 413 G C 0.018 174.897 174.900 -0.034 0.000 1.076 413 G CA 0.260 45.334 45.100 -0.044 0.000 0.789 413 G HN 0.348 nan 8.290 nan 0.000 0.546 414 D N 0.000 120.379 120.400 -0.034 0.000 6.856 414 D HA 0.000 4.640 4.640 0.000 0.000 0.175 414 D CA 0.000 53.984 54.000 -0.027 0.000 0.868 414 D CB 0.000 40.784 40.800 -0.026 0.000 0.688 414 D HN 0.000 nan 8.370 nan 0.000 0.683