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 2wzj_1_B DATA FIRST_RESID 49 DATA SEQUENCE HIGNYRLLKT IXXXXXAKVK LARHILTGKE VAVRIIDKTQ LNSSSLQKLF DATA SEQUENCE REVRIMKVLN HPNIVKLFEV IETEKTLYLV MEYASGGEVF DYLVAHGRMK DATA SEQUENCE EKEARAKFRQ IVSAVQYCHQ KFIVHRDLKA ENLLLDADMN IKIADFGFSN DATA SEQUENCE EFTFGNKLDE FCGSPPYAAP ELFQGKKYDG PEVDVWSLGV ILYTLVSGSL DATA SEQUENCE PFDGQNLKEL RERVLRGKYR IPFYMSTDCE NLLKKFLILN PSKRGTLEQI DATA SEQUENCE MKDRWMNVGH EDDELKPYVE PLPDYKDPRR TELMVSMGYT REEIQDSLVG DATA SEQUENCE QRYNEVMATY LLLGY 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 49 H HA 0.000 nan 4.556 nan 0.000 0.296 49 H C 0.000 175.323 175.328 -0.008 0.000 0.993 49 H CA 0.000 56.056 56.048 0.014 0.000 1.023 49 H CB 0.000 29.773 29.762 0.019 0.000 1.292 50 I N 2.228 122.912 120.570 0.190 0.000 2.474 50 I HA 0.549 4.719 4.170 -0.000 0.000 0.294 50 I C 1.032 177.214 176.117 0.107 0.000 1.005 50 I CA 1.726 63.049 61.300 0.038 0.000 1.113 50 I CB 1.268 39.070 38.000 -0.329 0.000 1.289 50 I HN 1.181 nan 8.210 nan 0.000 0.436 51 G N 6.260 115.115 108.800 0.092 0.000 2.574 51 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.282 51 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.282 51 G C 0.413 175.320 174.900 0.012 0.000 1.257 51 G CA 0.468 45.639 45.100 0.119 0.000 0.956 51 G HN 0.698 nan 8.290 nan 0.000 0.560 52 N N 0.775 119.394 118.700 -0.135 0.000 2.421 52 N HA 0.217 4.957 4.740 -0.000 0.000 0.201 52 N C -0.392 174.695 175.510 -0.705 0.000 1.198 52 N CA 0.553 53.319 53.050 -0.473 0.000 0.838 52 N CB -0.154 38.009 38.487 -0.541 0.000 1.011 52 N HN 0.447 nan 8.380 nan 0.000 0.463 53 Y N -0.129 120.078 120.300 -0.155 0.000 2.409 53 Y HA 0.411 4.961 4.550 -0.000 0.000 0.339 53 Y C 0.653 176.439 175.900 -0.190 0.000 1.033 53 Y CA -1.140 56.889 58.100 -0.118 0.000 1.094 53 Y CB 1.413 39.868 38.460 -0.008 0.000 1.210 53 Y HN -0.249 nan 8.280 nan 0.000 0.456 54 R N 3.383 123.874 120.500 -0.015 0.000 2.229 54 R HA 0.494 4.834 4.340 -0.000 0.000 0.332 54 R C -1.454 174.906 176.300 0.100 0.000 0.989 54 R CA -0.413 55.703 56.100 0.027 0.000 0.842 54 R CB 0.358 30.640 30.300 -0.030 0.000 1.119 54 R HN 0.765 nan 8.270 nan 0.000 0.456 55 L N 6.670 127.973 121.223 0.133 0.000 2.360 55 L HA 0.118 4.458 4.340 -0.000 0.000 0.276 55 L C 0.910 177.817 176.870 0.062 0.000 1.121 55 L CA -0.150 54.745 54.840 0.092 0.000 0.845 55 L CB 0.857 42.974 42.059 0.097 0.000 1.143 55 L HN 0.737 nan 8.230 nan 0.000 0.452 56 L N 3.226 124.468 121.223 0.032 0.000 2.356 56 L HA 0.195 4.535 4.340 -0.000 0.000 0.193 56 L C 0.487 177.365 176.870 0.014 0.000 1.087 56 L CA 0.567 55.417 54.840 0.016 0.000 0.817 56 L CB 0.064 42.117 42.059 -0.010 0.000 1.035 56 L HN 0.663 nan 8.230 nan 0.000 0.482 57 K N -1.068 119.335 120.400 0.006 0.000 2.578 57 K HA 0.393 4.713 4.320 -0.000 0.000 0.287 57 K C -0.956 175.653 176.600 0.016 0.000 1.010 57 K CA -0.803 55.491 56.287 0.013 0.000 0.889 57 K CB 1.238 33.744 32.500 0.011 0.000 1.514 57 K HN -0.120 nan 8.250 nan 0.000 0.424 58 T N 0.093 114.661 114.554 0.024 0.000 2.849 58 T HA 0.665 5.015 4.350 -0.000 0.000 0.284 58 T C 0.689 175.411 174.700 0.036 0.000 1.004 58 T CA -0.593 61.525 62.100 0.030 0.000 1.021 58 T CB 0.134 69.019 68.868 0.028 0.000 1.013 58 T HN 0.722 nan 8.240 nan 0.000 0.527 66 K N 2.247 122.649 120.400 0.003 0.000 2.338 66 K HA 0.500 4.820 4.320 -0.000 0.000 0.290 66 K C -0.771 175.853 176.600 0.039 0.000 1.069 66 K CA 0.091 56.389 56.287 0.018 0.000 0.941 66 K CB 0.377 32.885 32.500 0.014 0.000 1.023 66 K HN 0.489 nan 8.250 nan 0.000 0.477 67 V N 5.093 125.031 119.914 0.041 0.000 2.588 67 V HA 0.377 4.497 4.120 -0.000 0.000 0.304 67 V C -0.568 175.558 176.094 0.053 0.000 1.042 67 V CA -1.072 61.262 62.300 0.057 0.000 0.877 67 V CB 1.773 33.632 31.823 0.061 0.000 0.996 67 V HN 0.631 nan 8.190 nan 0.000 0.425 68 K N 3.264 123.697 120.400 0.054 0.000 2.221 68 K HA 0.576 4.896 4.320 -0.000 0.000 0.258 68 K C -0.857 175.748 176.600 0.009 0.000 0.944 68 K CA -0.915 55.394 56.287 0.038 0.000 0.823 68 K CB 2.810 35.342 32.500 0.053 0.000 1.113 68 K HN 0.563 nan 8.250 nan 0.000 0.431 69 L N 2.196 123.396 121.223 -0.039 0.000 2.410 69 L HA 0.360 4.700 4.340 -0.000 0.000 0.273 69 L C -0.513 176.317 176.870 -0.065 0.000 1.152 69 L CA 0.470 55.227 54.840 -0.138 0.000 0.855 69 L CB 0.562 42.469 42.059 -0.254 0.000 1.129 69 L HN 0.794 nan 8.230 nan 0.000 0.463 70 A N 5.866 128.662 122.820 -0.039 0.000 2.479 70 A HA 0.771 5.091 4.320 -0.000 0.000 0.296 70 A C -0.889 176.740 177.584 0.074 0.000 1.121 70 A CA -0.844 51.223 52.037 0.049 0.000 0.743 70 A CB 1.267 20.336 19.000 0.115 0.000 1.323 70 A HN 0.704 nan 8.150 nan 0.000 0.415 71 R N 0.993 121.547 120.500 0.091 0.000 2.393 71 R HA 0.264 4.604 4.340 -0.000 0.000 0.315 71 R C -0.938 175.407 176.300 0.075 0.000 0.952 71 R CA -0.503 55.639 56.100 0.071 0.000 0.842 71 R CB 0.734 31.039 30.300 0.008 0.000 1.163 71 R HN 0.978 nan 8.270 nan 0.000 0.450 72 H N 5.832 124.888 119.070 -0.023 0.000 2.955 72 H HA 0.025 4.581 4.556 0.000 0.000 0.290 72 H C 1.076 176.276 175.328 -0.214 0.000 1.047 72 H CA 0.312 56.221 56.048 -0.230 0.000 1.484 72 H CB 0.815 30.450 29.762 -0.213 0.000 1.501 72 H HN 0.679 nan 8.280 nan 0.000 0.521 73 I N 4.773 124.969 120.570 -0.624 0.000 2.127 73 I HA -0.360 3.810 4.170 -0.000 0.000 0.241 73 I C 2.330 178.221 176.117 -0.376 0.000 1.075 73 I CA 1.174 62.213 61.300 -0.434 0.000 1.334 73 I CB -0.031 37.715 38.000 -0.423 0.000 1.040 73 I HN 0.649 nan 8.210 nan 0.000 0.405 74 L N -0.127 120.773 121.223 -0.539 0.000 2.353 74 L HA -0.171 4.169 4.340 -0.000 0.000 0.220 74 L C 2.128 178.955 176.870 -0.072 0.000 1.133 74 L CA 1.658 56.350 54.840 -0.246 0.000 0.798 74 L CB -0.836 41.130 42.059 -0.155 0.000 0.922 74 L HN 0.504 nan 8.230 nan 0.000 0.445 75 T N -6.315 108.235 114.554 -0.007 0.000 2.969 75 T HA 0.249 4.599 4.350 -0.000 0.000 0.258 75 T C 1.414 176.131 174.700 0.027 0.000 0.962 75 T CA 0.436 62.575 62.100 0.066 0.000 0.903 75 T CB 0.805 69.756 68.868 0.138 0.000 1.177 75 T HN 0.259 nan 8.240 nan 0.000 0.511 76 G N 2.476 111.277 108.800 0.002 0.000 2.203 76 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.263 76 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.263 76 G C -0.038 174.877 174.900 0.026 0.000 1.012 76 G CA 0.236 45.336 45.100 -0.001 0.000 0.749 76 G HN 0.612 nan 8.290 nan 0.000 0.512 77 K N 0.662 121.085 120.400 0.039 0.000 2.185 77 K HA 0.392 4.712 4.320 -0.000 0.000 0.271 77 K C 0.615 177.245 176.600 0.049 0.000 1.013 77 K CA -0.325 55.976 56.287 0.024 0.000 0.943 77 K CB 0.962 33.426 32.500 -0.060 0.000 0.998 77 K HN 0.524 nan 8.250 nan 0.000 0.468 78 E N 1.233 121.471 120.200 0.064 0.000 2.249 78 E HA 0.269 4.619 4.350 -0.000 0.000 0.280 78 E C -0.216 176.459 176.600 0.125 0.000 1.016 78 E CA -0.666 55.773 56.400 0.065 0.000 0.830 78 E CB 1.326 31.044 29.700 0.031 0.000 1.081 78 E HN 0.341 nan 8.360 nan 0.000 0.395 79 V N -1.179 118.807 119.914 0.120 0.000 3.141 79 V HA 0.880 5.000 4.120 -0.000 0.000 0.312 79 V C -0.721 175.444 176.094 0.120 0.000 1.157 79 V CA -1.213 61.212 62.300 0.208 0.000 1.041 79 V CB 1.774 33.757 31.823 0.266 0.000 1.071 79 V HN 0.655 nan 8.190 nan 0.000 0.441 80 A N 1.342 124.266 122.820 0.173 0.000 2.287 80 A HA 0.798 5.118 4.320 -0.000 0.000 0.317 80 A C -0.583 177.048 177.584 0.078 0.000 1.220 80 A CA -0.611 51.499 52.037 0.122 0.000 0.835 80 A CB 1.106 20.233 19.000 0.212 0.000 1.180 80 A HN 1.231 nan 8.150 nan 0.000 0.500 81 V N 3.326 123.266 119.914 0.043 0.000 2.350 81 V HA 0.381 4.501 4.120 -0.000 0.000 0.276 81 V C 0.436 176.581 176.094 0.084 0.000 1.028 81 V CA -0.514 61.806 62.300 0.035 0.000 0.860 81 V CB 0.894 32.715 31.823 -0.002 0.000 0.990 81 V HN 0.923 nan 8.190 nan 0.000 0.453 82 R N 5.679 126.241 120.500 0.104 0.000 2.221 82 R HA 0.535 4.875 4.340 -0.000 0.000 0.327 82 R C -0.876 175.460 176.300 0.060 0.000 1.033 82 R CA -0.049 56.126 56.100 0.126 0.000 0.887 82 R CB 0.456 30.913 30.300 0.262 0.000 1.057 82 R HN 0.699 nan 8.270 nan 0.000 0.455 83 I N 6.667 127.251 120.570 0.023 0.000 2.339 83 I HA 0.348 4.518 4.170 -0.000 0.000 0.290 83 I C -0.229 175.803 176.117 -0.141 0.000 0.994 83 I CA -0.610 60.620 61.300 -0.116 0.000 1.191 83 I CB 1.273 39.236 38.000 -0.062 0.000 1.343 83 I HN 0.510 nan 8.210 nan 0.000 0.458 84 I N 4.934 125.353 120.570 -0.250 0.000 2.465 84 I HA 0.266 4.436 4.170 -0.000 0.000 0.291 84 I C -0.647 175.334 176.117 -0.226 0.000 1.014 84 I CA -0.638 60.546 61.300 -0.194 0.000 1.093 84 I CB 2.247 40.109 38.000 -0.231 0.000 1.267 84 I HN 0.469 nan 8.210 nan 0.000 0.431 85 D N 5.777 126.085 120.400 -0.154 0.000 2.396 85 D HA 0.176 4.816 4.640 -0.000 0.000 0.225 85 D C 0.739 176.963 176.300 -0.127 0.000 1.121 85 D CA -0.173 53.749 54.000 -0.131 0.000 0.853 85 D CB 1.227 41.977 40.800 -0.084 0.000 1.043 85 D HN 0.406 nan 8.370 nan 0.000 0.500 86 K N 0.987 121.313 120.400 -0.122 0.000 2.211 86 K HA -0.115 4.205 4.320 -0.000 0.000 0.203 86 K C 1.975 178.528 176.600 -0.077 0.000 1.050 86 K CA 1.423 57.648 56.287 -0.104 0.000 0.945 86 K CB 0.073 32.541 32.500 -0.053 0.000 0.732 86 K HN 0.519 nan 8.250 nan 0.000 0.451 87 T N -0.752 113.767 114.554 -0.059 0.000 2.833 87 T HA -0.187 4.163 4.350 -0.000 0.000 0.269 87 T C 1.660 176.336 174.700 -0.040 0.000 1.054 87 T CA 1.043 63.119 62.100 -0.041 0.000 1.135 87 T CB -0.131 68.719 68.868 -0.031 0.000 0.869 87 T HN 0.206 nan 8.240 nan 0.000 0.466 88 Q N 0.598 120.369 119.800 -0.049 0.000 2.373 88 Q HA 0.330 4.670 4.340 -0.000 0.000 0.206 88 Q C -0.069 175.908 176.000 -0.040 0.000 0.942 88 Q CA 0.038 55.820 55.803 -0.035 0.000 0.953 88 Q CB 0.012 28.733 28.738 -0.028 0.000 1.022 88 Q HN 0.565 nan 8.270 nan 0.000 0.502 89 L N 1.247 122.429 121.223 -0.068 0.000 2.334 89 L HA 0.356 4.696 4.340 -0.000 0.000 0.273 89 L C 0.005 176.848 176.870 -0.044 0.000 1.013 89 L CA -1.004 53.786 54.840 -0.083 0.000 0.816 89 L CB 1.532 43.469 42.059 -0.203 0.000 1.278 89 L HN 0.188 nan 8.230 nan 0.000 0.431 90 N N -0.716 117.974 118.700 -0.016 0.000 2.476 90 N HA 0.172 4.912 4.740 -0.000 0.000 0.275 90 N C 0.494 176.002 175.510 -0.004 0.000 1.190 90 N CA -0.711 52.339 53.050 -0.000 0.000 0.977 90 N CB 1.265 39.766 38.487 0.023 0.000 1.200 90 N HN 0.409 nan 8.380 nan 0.000 0.515 91 S N -0.006 115.695 115.700 0.000 0.000 2.420 91 S HA -0.212 4.258 4.470 -0.000 0.000 0.237 91 S C 1.757 176.366 174.600 0.016 0.000 1.023 91 S CA 1.225 59.425 58.200 -0.000 0.000 0.991 91 S CB -0.504 62.694 63.200 -0.004 0.000 0.792 91 S HN 0.688 nan 8.310 nan 0.000 0.488 92 S N 0.541 116.260 115.700 0.031 0.000 2.387 92 S HA -0.035 4.435 4.470 -0.000 0.000 0.226 92 S C 2.059 176.705 174.600 0.077 0.000 1.026 92 S CA 1.322 59.554 58.200 0.054 0.000 0.972 92 S CB -0.250 62.988 63.200 0.063 0.000 0.814 92 S HN 0.502 nan 8.310 nan 0.000 0.477 93 S N 1.551 117.290 115.700 0.064 0.000 2.357 93 S HA 0.097 4.567 4.470 -0.000 0.000 0.221 93 S C 1.791 176.338 174.600 -0.088 0.000 1.031 93 S CA 1.017 59.247 58.200 0.050 0.000 0.982 93 S CB -0.508 62.691 63.200 -0.000 0.000 0.853 93 S HN 0.428 nan 8.310 nan 0.000 0.458 94 L N 1.425 122.601 121.223 -0.080 0.000 1.990 94 L HA -0.272 4.068 4.340 -0.000 0.000 0.213 94 L C 2.786 179.745 176.870 0.147 0.000 1.072 94 L CA 1.561 56.410 54.840 0.015 0.000 0.755 94 L CB -0.644 41.436 42.059 0.035 0.000 0.889 94 L HN 0.367 nan 8.230 nan 0.000 0.432 95 Q N -0.401 119.452 119.800 0.089 0.000 2.077 95 Q HA -0.293 4.047 4.340 -0.000 0.000 0.206 95 Q C 2.268 178.347 176.000 0.133 0.000 0.989 95 Q CA 2.045 57.909 55.803 0.102 0.000 0.853 95 Q CB -0.149 28.624 28.738 0.059 0.000 0.907 95 Q HN 0.353 nan 8.270 nan 0.000 0.418 96 K N 0.347 120.824 120.400 0.128 0.000 2.025 96 K HA -0.175 4.145 4.320 -0.000 0.000 0.207 96 K C 2.068 178.772 176.600 0.175 0.000 1.049 96 K CA 0.874 57.263 56.287 0.169 0.000 0.933 96 K CB -0.171 32.475 32.500 0.242 0.000 0.714 96 K HN 0.110 nan 8.250 nan 0.000 0.438 97 L N 0.998 122.280 121.223 0.097 0.000 2.021 97 L HA -0.193 4.147 4.340 -0.000 0.000 0.215 97 L C 1.897 178.648 176.870 -0.199 0.000 1.074 97 L CA 1.889 56.678 54.840 -0.086 0.000 0.760 97 L CB -0.740 41.037 42.059 -0.469 0.000 0.889 97 L HN 0.185 nan 8.230 nan 0.000 0.433 98 F N -0.568 119.345 119.950 -0.062 0.000 2.206 98 F HA -0.063 4.464 4.527 -0.000 0.000 0.298 98 F C 2.720 178.509 175.800 -0.018 0.000 1.090 98 F CA 1.384 59.349 58.000 -0.058 0.000 1.323 98 F CB -0.435 38.527 39.000 -0.064 0.000 1.028 98 F HN 0.034 nan 8.300 nan 0.000 0.492 99 R N 0.510 121.108 120.500 0.163 0.000 2.127 99 R HA -0.187 4.153 4.340 -0.000 0.000 0.238 99 R C 1.933 178.284 176.300 0.085 0.000 1.134 99 R CA 1.699 57.864 56.100 0.109 0.000 0.975 99 R CB -0.161 30.198 30.300 0.098 0.000 0.865 99 R HN 0.319 nan 8.270 nan 0.000 0.447 100 E N -0.965 119.287 120.200 0.087 0.000 2.076 100 E HA -0.090 4.260 4.350 -0.000 0.000 0.190 100 E C 1.842 178.471 176.600 0.049 0.000 0.979 100 E CA 0.919 57.380 56.400 0.102 0.000 0.807 100 E CB 0.231 30.053 29.700 0.202 0.000 0.761 100 E HN 0.081 nan 8.360 nan 0.000 0.454 101 V N 1.224 121.104 119.914 -0.056 0.000 2.469 101 V HA -0.267 3.853 4.120 -0.000 0.000 0.251 101 V C 2.163 178.213 176.094 -0.073 0.000 1.064 101 V CA 1.662 63.887 62.300 -0.124 0.000 1.066 101 V CB -0.386 31.280 31.823 -0.262 0.000 0.667 101 V HN 0.199 nan 8.190 nan 0.000 0.461 102 R N -0.805 119.689 120.500 -0.010 0.000 2.115 102 R HA -0.001 4.339 4.340 -0.000 0.000 0.226 102 R C 2.224 178.525 176.300 0.001 0.000 1.100 102 R CA 1.212 57.314 56.100 0.003 0.000 0.980 102 R CB -0.230 30.096 30.300 0.043 0.000 0.875 102 R HN 0.443 nan 8.270 nan 0.000 0.445 103 I N 0.506 121.088 120.570 0.019 0.000 2.202 103 I HA -0.286 3.884 4.170 -0.000 0.000 0.242 103 I C 2.355 178.479 176.117 0.011 0.000 1.091 103 I CA 1.313 62.628 61.300 0.024 0.000 1.368 103 I CB -0.066 37.963 38.000 0.049 0.000 1.058 103 I HN 0.182 nan 8.210 nan 0.000 0.410 104 M N -0.055 119.550 119.600 0.009 0.000 2.267 104 M HA -0.250 4.230 4.480 -0.000 0.000 0.263 104 M C 2.053 178.317 176.300 -0.059 0.000 1.063 104 M CA 1.706 57.002 55.300 -0.007 0.000 1.090 104 M CB -0.275 32.324 32.600 -0.003 0.000 1.392 104 M HN 0.133 nan 8.290 nan 0.000 0.422 105 K N -0.841 119.491 120.400 -0.114 0.000 2.228 105 K HA -0.057 4.263 4.320 -0.000 0.000 0.202 105 K C 1.784 178.430 176.600 0.077 0.000 1.051 105 K CA 0.745 56.948 56.287 -0.140 0.000 0.960 105 K CB 0.062 32.429 32.500 -0.221 0.000 0.743 105 K HN 0.177 nan 8.250 nan 0.000 0.458 106 V N 1.375 121.324 119.914 0.058 0.000 2.878 106 V HA 0.059 4.179 4.120 -0.000 0.000 0.250 106 V C 0.439 176.604 176.094 0.118 0.000 1.075 106 V CA 0.359 62.712 62.300 0.087 0.000 1.096 106 V CB 0.049 31.899 31.823 0.047 0.000 0.724 106 V HN 0.120 nan 8.190 nan 0.000 0.467 107 L N 2.414 123.697 121.223 0.099 0.000 2.418 107 L HA 0.264 4.604 4.340 -0.000 0.000 0.274 107 L C 0.068 177.094 176.870 0.260 0.000 1.135 107 L CA 0.252 55.197 54.840 0.176 0.000 0.870 107 L CB 0.029 42.127 42.059 0.065 0.000 1.154 107 L HN 0.227 nan 8.230 nan 0.000 0.462 108 N N 2.462 121.391 118.700 0.381 0.000 2.791 108 N HA 0.143 4.883 4.740 -0.000 0.000 0.265 108 N C -1.077 174.476 175.510 0.072 0.000 1.580 108 N CA -0.278 52.909 53.050 0.229 0.000 0.809 108 N CB 0.223 38.843 38.487 0.221 0.000 1.178 108 N HN 0.472 nan 8.380 nan 0.000 0.499 109 H N 1.328 120.307 119.070 -0.152 0.000 2.622 109 H HA 0.441 4.997 4.556 -0.000 0.000 0.363 109 H C -1.992 173.167 175.328 -0.282 0.000 1.151 109 H CA -1.811 53.916 56.048 -0.536 0.000 1.184 109 H CB 2.470 31.779 29.762 -0.756 0.000 1.643 109 H HN 0.189 nan 8.280 nan 0.000 0.531 110 P HA -0.013 nan 4.420 nan 0.000 0.226 110 P C -0.045 177.284 177.300 0.048 0.000 1.153 110 P CA 0.940 63.967 63.100 -0.120 0.000 0.777 110 P CB 0.501 32.077 31.700 -0.207 0.000 0.794 111 N N -0.848 118.013 118.700 0.268 0.000 2.214 111 N HA 0.209 4.949 4.740 -0.000 0.000 0.214 111 N C 0.118 175.655 175.510 0.045 0.000 1.132 111 N CA -0.137 52.983 53.050 0.116 0.000 0.856 111 N CB 0.408 38.937 38.487 0.069 0.000 1.020 111 N HN 0.125 nan 8.380 nan 0.000 0.509 112 I N 1.092 121.703 120.570 0.067 0.000 2.493 112 I HA 0.256 4.426 4.170 -0.000 0.000 0.298 112 I C 0.127 176.285 176.117 0.068 0.000 0.998 112 I CA -1.303 60.032 61.300 0.058 0.000 1.137 112 I CB 1.923 39.929 38.000 0.009 0.000 1.310 112 I HN -0.180 nan 8.210 nan 0.000 0.445 113 V N 5.404 125.359 119.914 0.067 0.000 2.614 113 V HA 0.278 4.398 4.120 -0.000 0.000 0.291 113 V C 0.121 176.202 176.094 -0.022 0.000 1.049 113 V CA -0.143 62.170 62.300 0.022 0.000 1.038 113 V CB 1.034 32.865 31.823 0.012 0.000 0.980 113 V HN 0.645 nan 8.190 nan 0.000 0.481 114 K N 4.462 124.793 120.400 -0.116 0.000 2.174 114 K HA 0.407 4.727 4.320 -0.000 0.000 0.275 114 K C -0.647 175.716 176.600 -0.394 0.000 1.015 114 K CA -0.640 55.523 56.287 -0.206 0.000 0.933 114 K CB 1.456 33.830 32.500 -0.211 0.000 1.025 114 K HN 0.828 nan 8.250 nan 0.000 0.463 115 L N 3.822 124.934 121.223 -0.184 0.000 2.305 115 L HA 0.206 4.546 4.340 -0.000 0.000 0.281 115 L C 0.155 177.069 176.870 0.073 0.000 1.085 115 L CA 0.479 55.249 54.840 -0.117 0.000 0.813 115 L CB 0.308 42.313 42.059 -0.090 0.000 1.157 115 L HN 0.551 nan 8.230 nan 0.000 0.436 116 F N 1.837 121.923 119.950 0.226 0.000 2.514 116 F HA 0.367 4.894 4.527 -0.000 0.000 0.281 116 F C 0.785 176.766 175.800 0.301 0.000 1.060 116 F CA -0.003 58.133 58.000 0.227 0.000 1.397 116 F CB 0.088 39.147 39.000 0.098 0.000 1.129 116 F HN 0.585 nan 8.300 nan 0.000 0.620 117 E N -0.317 120.152 120.200 0.447 0.000 2.392 117 E HA 0.539 4.889 4.350 -0.000 0.000 0.279 117 E C -1.994 174.738 176.600 0.220 0.000 0.964 117 E CA -0.470 56.146 56.400 0.359 0.000 0.777 117 E CB 2.574 32.465 29.700 0.319 0.000 1.249 117 E HN -0.228 nan 8.360 nan 0.000 0.449 118 V N 4.421 124.459 119.914 0.207 0.000 2.483 118 V HA 0.475 4.595 4.120 -0.000 0.000 0.297 118 V C -0.415 175.769 176.094 0.149 0.000 1.027 118 V CA -0.563 61.809 62.300 0.121 0.000 0.855 118 V CB 1.401 33.265 31.823 0.069 0.000 0.995 118 V HN 0.554 nan 8.190 nan 0.000 0.424 119 I N 3.984 124.650 120.570 0.160 0.000 2.410 119 I HA 0.500 4.670 4.170 -0.000 0.000 0.286 119 I C -0.212 176.046 176.117 0.236 0.000 1.009 119 I CA -0.329 61.087 61.300 0.195 0.000 1.111 119 I CB 1.921 40.028 38.000 0.178 0.000 1.262 119 I HN 0.640 nan 8.210 nan 0.000 0.443 120 E N 5.757 126.066 120.200 0.183 0.000 2.141 120 E HA 0.314 4.664 4.350 -0.000 0.000 0.259 120 E C -0.170 176.517 176.600 0.144 0.000 0.883 120 E CA -0.459 56.036 56.400 0.158 0.000 0.744 120 E CB 1.316 31.107 29.700 0.151 0.000 1.150 120 E HN 0.734 nan 8.360 nan 0.000 0.420 121 T N 0.790 115.440 114.554 0.160 0.000 2.865 121 T HA 0.139 4.489 4.350 -0.000 0.000 0.302 121 T C 1.182 175.923 174.700 0.070 0.000 1.078 121 T CA -0.265 61.907 62.100 0.120 0.000 0.942 121 T CB 0.964 69.923 68.868 0.152 0.000 1.387 121 T HN 0.421 nan 8.240 nan 0.000 0.557 122 E N 0.360 120.591 120.200 0.051 0.000 2.031 122 E HA -0.074 4.276 4.350 -0.000 0.000 0.193 122 E C 1.952 178.560 176.600 0.012 0.000 0.994 122 E CA 1.648 58.064 56.400 0.027 0.000 0.800 122 E CB -0.127 29.586 29.700 0.022 0.000 0.752 122 E HN 0.720 nan 8.360 nan 0.000 0.447 123 K N -1.316 119.088 120.400 0.006 0.000 2.354 123 K HA 0.187 4.507 4.320 -0.000 0.000 0.194 123 K C -0.146 176.421 176.600 -0.055 0.000 1.045 123 K CA 0.444 56.720 56.287 -0.019 0.000 1.026 123 K CB 1.055 33.547 32.500 -0.014 0.000 0.866 123 K HN -0.052 nan 8.250 nan 0.000 0.530 124 T N 1.474 115.991 114.554 -0.061 0.000 2.841 124 T HA 0.445 4.795 4.350 -0.000 0.000 0.283 124 T C -1.358 173.209 174.700 -0.222 0.000 1.000 124 T CA -0.686 61.297 62.100 -0.195 0.000 0.977 124 T CB 1.941 70.657 68.868 -0.254 0.000 0.979 124 T HN -0.089 nan 8.240 nan 0.000 0.446 125 L N 3.220 124.234 121.223 -0.349 0.000 2.341 125 L HA 0.630 4.970 4.340 -0.000 0.000 0.278 125 L C -1.833 174.776 176.870 -0.435 0.000 1.005 125 L CA -0.670 54.002 54.840 -0.280 0.000 0.818 125 L CB 0.947 42.842 42.059 -0.273 0.000 1.259 125 L HN 0.634 nan 8.230 nan 0.000 0.418 126 Y N 5.432 125.685 120.300 -0.078 0.000 2.328 126 Y HA 0.576 5.126 4.550 -0.000 0.000 0.336 126 Y C -0.637 175.204 175.900 -0.098 0.000 0.960 126 Y CA -0.626 57.428 58.100 -0.075 0.000 1.134 126 Y CB 1.524 39.955 38.460 -0.047 0.000 1.166 126 Y HN 0.362 nan 8.280 nan 0.000 0.464 127 L N 4.876 126.112 121.223 0.021 0.000 2.294 127 L HA 0.484 4.824 4.340 -0.000 0.000 0.283 127 L C -0.737 176.151 176.870 0.029 0.000 1.015 127 L CA -0.937 53.899 54.840 -0.006 0.000 0.831 127 L CB 1.058 43.073 42.059 -0.072 0.000 1.217 127 L HN 0.358 nan 8.230 nan 0.000 0.420 128 V N 5.428 125.349 119.914 0.011 0.000 2.408 128 V HA 0.358 4.478 4.120 -0.000 0.000 0.267 128 V C 0.447 176.595 176.094 0.090 0.000 1.047 128 V CA -0.094 62.205 62.300 -0.001 0.000 0.937 128 V CB 0.874 32.625 31.823 -0.120 0.000 0.999 128 V HN 0.767 nan 8.190 nan 0.000 0.472 129 M N 2.114 121.755 119.600 0.068 0.000 2.719 129 M HA 0.688 5.168 4.480 -0.000 0.000 0.291 129 M C -0.284 175.993 176.300 -0.038 0.000 1.264 129 M CA -0.956 54.295 55.300 -0.082 0.000 0.811 129 M CB 1.721 34.299 32.600 -0.037 0.000 1.756 129 M HN 0.384 nan 8.290 nan 0.000 0.464 130 E N 1.024 121.058 120.200 -0.276 0.000 2.465 130 E HA -0.039 4.311 4.350 -0.000 0.000 0.260 130 E C -1.844 174.852 176.600 0.159 0.000 0.980 130 E CA 0.123 56.517 56.400 -0.009 0.000 0.927 130 E CB 0.523 30.174 29.700 -0.082 0.000 0.934 130 E HN 0.530 nan 8.360 nan 0.000 0.459 131 Y N 3.553 123.917 120.300 0.107 0.000 2.341 131 Y HA 0.453 5.003 4.550 0.000 0.000 0.340 131 Y C -0.713 175.238 175.900 0.086 0.000 0.997 131 Y CA -1.012 57.140 58.100 0.086 0.000 1.149 131 Y CB 1.006 39.523 38.460 0.093 0.000 1.171 131 Y HN 0.492 nan 8.280 nan 0.000 0.494 132 A N 4.500 127.056 122.820 -0.441 0.000 2.366 132 A HA 0.356 4.676 4.320 -0.000 0.000 0.322 132 A C 0.880 178.054 177.584 -0.684 0.000 1.397 132 A CA 0.063 51.865 52.037 -0.391 0.000 0.984 132 A CB -0.371 18.523 19.000 -0.176 0.000 1.149 132 A HN 0.961 nan 8.150 nan 0.000 0.540 133 S N 1.861 117.198 115.700 -0.606 0.000 2.561 133 S HA 0.006 4.476 4.470 -0.000 0.000 0.225 133 S C 1.395 175.910 174.600 -0.142 0.000 0.977 133 S CA 0.951 58.883 58.200 -0.447 0.000 0.926 133 S CB -0.027 63.149 63.200 -0.041 0.000 0.769 133 S HN 0.914 nan 8.310 nan 0.000 0.533 134 G N 0.488 109.221 108.800 -0.111 0.000 2.985 134 G HA2 0.489 4.449 3.960 -0.000 0.000 0.209 134 G HA3 0.489 4.449 3.960 -0.000 0.000 0.209 134 G C 0.900 175.806 174.900 0.010 0.000 1.165 134 G CA 0.043 45.131 45.100 -0.019 0.000 0.776 134 G HN 1.107 nan 8.290 nan 0.000 0.541 135 G N 0.105 108.888 108.800 -0.029 0.000 2.645 135 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.239 135 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.239 135 G C -0.335 174.590 174.900 0.040 0.000 1.331 135 G CA -0.354 44.759 45.100 0.022 0.000 0.890 135 G HN 0.462 nan 8.290 nan 0.000 0.572 136 E N -0.671 119.584 120.200 0.092 0.000 2.331 136 E HA 0.386 4.736 4.350 -0.000 0.000 0.272 136 E C 1.490 178.185 176.600 0.158 0.000 1.036 136 E CA -0.271 56.200 56.400 0.118 0.000 0.864 136 E CB 1.811 31.616 29.700 0.174 0.000 1.035 136 E HN 0.380 nan 8.360 nan 0.000 0.408 137 V N 3.327 123.316 119.914 0.125 0.000 2.469 137 V HA -0.276 3.844 4.120 -0.000 0.000 0.251 137 V C 1.677 177.903 176.094 0.220 0.000 1.064 137 V CA 1.772 64.154 62.300 0.137 0.000 1.066 137 V CB -0.555 31.318 31.823 0.083 0.000 0.667 137 V HN 0.706 nan 8.190 nan 0.000 0.461 138 F N 1.335 121.340 119.950 0.093 0.000 2.146 138 F HA -0.169 4.358 4.527 0.000 0.000 0.298 138 F C 2.158 178.014 175.800 0.093 0.000 1.096 138 F CA 1.986 60.043 58.000 0.095 0.000 1.275 138 F CB -0.243 38.799 39.000 0.070 0.000 1.008 138 F HN 0.199 nan 8.300 nan 0.000 0.480 139 D N -0.798 119.706 120.400 0.174 0.000 2.144 139 D HA -0.207 4.433 4.640 -0.000 0.000 0.200 139 D C 1.918 178.195 176.300 -0.038 0.000 0.978 139 D CA 1.294 55.309 54.000 0.024 0.000 0.833 139 D CB -0.629 40.261 40.800 0.149 0.000 0.961 139 D HN 0.448 nan 8.370 nan 0.000 0.470 140 Y N 1.315 121.595 120.300 -0.033 0.000 2.200 140 Y HA -0.090 4.460 4.550 -0.000 0.000 0.290 140 Y C 2.207 178.094 175.900 -0.022 0.000 1.137 140 Y CA 1.110 59.225 58.100 0.025 0.000 1.163 140 Y CB -0.232 38.283 38.460 0.091 0.000 0.988 140 Y HN -0.114 nan 8.280 nan 0.000 0.518 141 L N -1.238 120.044 121.223 0.098 0.000 2.017 141 L HA -0.232 4.108 4.340 -0.000 0.000 0.208 141 L C 2.359 179.112 176.870 -0.194 0.000 1.073 141 L CA 1.219 56.048 54.840 -0.018 0.000 0.745 141 L CB -0.757 41.295 42.059 -0.012 0.000 0.894 141 L HN 0.119 nan 8.230 nan 0.000 0.432 142 V N -0.036 119.677 119.914 -0.334 0.000 2.392 142 V HA -0.291 3.829 4.120 -0.000 0.000 0.249 142 V C 2.534 178.452 176.094 -0.293 0.000 1.059 142 V CA 1.934 64.023 62.300 -0.352 0.000 1.051 142 V CB -0.539 30.995 31.823 -0.482 0.000 0.658 142 V HN 0.505 nan 8.190 nan 0.000 0.455 143 A N -2.209 120.386 122.820 -0.376 0.000 2.030 143 A HA -0.037 4.283 4.320 -0.000 0.000 0.215 143 A C 1.876 179.072 177.584 -0.646 0.000 1.164 143 A CA 0.859 52.582 52.037 -0.524 0.000 0.697 143 A CB -0.224 18.369 19.000 -0.680 0.000 0.827 143 A HN 0.662 nan 8.150 nan 0.000 0.457 144 H N -1.495 117.371 119.070 -0.341 0.000 3.170 144 H HA 0.334 4.890 4.556 -0.000 0.000 0.264 144 H C 1.289 176.476 175.328 -0.234 0.000 1.113 144 H CA 0.404 56.243 56.048 -0.350 0.000 1.194 144 H CB 0.358 29.736 29.762 -0.641 0.000 1.553 144 H HN 0.603 nan 8.280 nan 0.000 0.538 145 G N 2.412 111.146 108.800 -0.110 0.000 2.741 145 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.222 145 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.222 145 G C 0.109 174.982 174.900 -0.046 0.000 1.364 145 G CA -0.293 44.758 45.100 -0.081 0.000 0.866 145 G HN 0.506 nan 8.290 nan 0.000 0.555 146 R N -0.571 119.889 120.500 -0.066 0.000 2.698 146 R HA 0.368 4.708 4.340 -0.000 0.000 0.266 146 R C 0.650 176.937 176.300 -0.021 0.000 1.026 146 R CA 0.100 56.168 56.100 -0.053 0.000 1.102 146 R CB 0.135 30.361 30.300 -0.123 0.000 0.978 146 R HN 0.535 nan 8.270 nan 0.000 0.436 147 M N 1.854 121.472 119.600 0.029 0.000 2.250 147 M HA 0.229 4.709 4.480 -0.000 0.000 0.344 147 M C 0.219 176.527 176.300 0.013 0.000 1.150 147 M CA -0.143 55.191 55.300 0.056 0.000 1.147 147 M CB 1.127 33.787 32.600 0.101 0.000 1.498 147 M HN 0.423 nan 8.290 nan 0.000 0.461 148 K N 1.439 121.846 120.400 0.011 0.000 2.382 148 K HA -0.025 4.295 4.320 -0.000 0.000 0.275 148 K C 0.755 177.395 176.600 0.067 0.000 1.009 148 K CA 0.001 56.294 56.287 0.009 0.000 0.970 148 K CB 0.601 33.100 32.500 -0.002 0.000 0.934 148 K HN 0.625 nan 8.250 nan 0.000 0.479 149 E N 2.403 122.667 120.200 0.107 0.000 2.197 149 E HA -0.330 4.020 4.350 -0.000 0.000 0.205 149 E C 1.684 178.386 176.600 0.169 0.000 1.029 149 E CA 1.909 58.450 56.400 0.234 0.000 0.828 149 E CB 0.145 30.015 29.700 0.283 0.000 0.737 149 E HN 0.452 nan 8.360 nan 0.000 0.464 150 K N 0.397 120.830 120.400 0.054 0.000 2.025 150 K HA -0.225 4.095 4.320 -0.000 0.000 0.207 150 K C 2.174 178.784 176.600 0.017 0.000 1.049 150 K CA 1.640 57.919 56.287 -0.013 0.000 0.933 150 K CB -0.102 32.381 32.500 -0.028 0.000 0.714 150 K HN 0.138 nan 8.250 nan 0.000 0.438 151 E N 0.140 120.365 120.200 0.042 0.000 2.077 151 E HA -0.212 4.138 4.350 -0.000 0.000 0.193 151 E C 1.762 178.415 176.600 0.088 0.000 0.989 151 E CA 1.133 57.563 56.400 0.049 0.000 0.800 151 E CB -0.187 29.542 29.700 0.049 0.000 0.746 151 E HN 0.408 nan 8.360 nan 0.000 0.452 152 A N 1.837 124.742 122.820 0.142 0.000 1.873 152 A HA -0.261 4.059 4.320 -0.000 0.000 0.218 152 A C 2.291 180.069 177.584 0.324 0.000 1.193 152 A CA 1.900 54.074 52.037 0.228 0.000 0.629 152 A CB -0.780 18.390 19.000 0.283 0.000 0.826 152 A HN 0.340 nan 8.150 nan 0.000 0.447 153 R N -0.391 120.243 120.500 0.225 0.000 2.105 153 R HA -0.122 4.218 4.340 -0.000 0.000 0.239 153 R C 2.253 178.607 176.300 0.089 0.000 1.135 153 R CA 1.539 57.640 56.100 0.002 0.000 0.967 153 R CB -0.439 29.536 30.300 -0.542 0.000 0.861 153 R HN 0.451 nan 8.270 nan 0.000 0.442 154 A N 1.565 124.426 122.820 0.068 0.000 1.877 154 A HA -0.155 4.165 4.320 -0.000 0.000 0.216 154 A C 1.929 179.550 177.584 0.061 0.000 1.186 154 A CA 1.507 53.573 52.037 0.049 0.000 0.620 154 A CB -0.323 18.698 19.000 0.036 0.000 0.822 154 A HN 0.232 nan 8.150 nan 0.000 0.443 155 K N -1.158 119.298 120.400 0.092 0.000 2.057 155 K HA -0.103 4.217 4.320 -0.000 0.000 0.207 155 K C 1.746 178.442 176.600 0.160 0.000 1.049 155 K CA 1.265 57.607 56.287 0.092 0.000 0.931 155 K CB -0.740 31.810 32.500 0.084 0.000 0.714 155 K HN 0.501 nan 8.250 nan 0.000 0.440 156 F N 2.297 122.298 119.950 0.085 0.000 2.234 156 F HA -0.075 4.452 4.527 -0.000 0.000 0.299 156 F C 2.336 178.197 175.800 0.100 0.000 1.087 156 F CA 1.034 59.106 58.000 0.120 0.000 1.340 156 F CB 0.001 39.158 39.000 0.261 0.000 1.031 156 F HN -0.081 nan 8.300 nan 0.000 0.500 157 R N -0.179 120.379 120.500 0.097 0.000 2.081 157 R HA -0.181 4.159 4.340 -0.000 0.000 0.235 157 R C 2.261 178.514 176.300 -0.078 0.000 1.131 157 R CA 1.884 57.966 56.100 -0.030 0.000 0.960 157 R CB -0.455 29.804 30.300 -0.068 0.000 0.856 157 R HN 0.396 nan 8.270 nan 0.000 0.436 158 Q N 0.313 120.084 119.800 -0.047 0.000 2.030 158 Q HA -0.184 4.156 4.340 -0.000 0.000 0.204 158 Q C 2.225 178.166 176.000 -0.098 0.000 0.986 158 Q CA 1.627 57.406 55.803 -0.039 0.000 0.843 158 Q CB -0.223 28.506 28.738 -0.015 0.000 0.904 158 Q HN 0.354 nan 8.270 nan 0.000 0.420 159 I N 0.152 120.644 120.570 -0.130 0.000 2.118 159 I HA -0.328 3.842 4.170 -0.000 0.000 0.241 159 I C 2.289 178.240 176.117 -0.276 0.000 1.070 159 I CA 1.193 62.378 61.300 -0.191 0.000 1.327 159 I CB -0.395 37.492 38.000 -0.189 0.000 1.034 159 I HN 0.066 nan 8.210 nan 0.000 0.405 160 V N -0.233 119.443 119.914 -0.396 0.000 2.407 160 V HA -0.303 3.817 4.120 -0.000 0.000 0.248 160 V C 2.555 178.536 176.094 -0.189 0.000 1.055 160 V CA 2.111 64.218 62.300 -0.323 0.000 1.049 160 V CB -0.575 31.049 31.823 -0.331 0.000 0.662 160 V HN 0.467 nan 8.190 nan 0.000 0.455 161 S N -0.096 115.519 115.700 -0.143 0.000 2.351 161 S HA -0.251 4.219 4.470 -0.000 0.000 0.220 161 S C 2.216 176.676 174.600 -0.233 0.000 1.035 161 S CA 1.897 60.059 58.200 -0.063 0.000 1.031 161 S CB -0.468 62.770 63.200 0.064 0.000 0.928 161 S HN 0.632 nan 8.310 nan 0.000 0.433 162 A N 0.770 123.283 122.820 -0.512 0.000 1.873 162 A HA -0.100 4.220 4.320 -0.000 0.000 0.218 162 A C 2.379 179.733 177.584 -0.384 0.000 1.193 162 A CA 2.248 53.791 52.037 -0.824 0.000 0.629 162 A CB -1.248 17.433 19.000 -0.531 0.000 0.826 162 A HN 0.494 nan 8.150 nan 0.000 0.447 163 V N -0.049 119.742 119.914 -0.205 0.000 2.427 163 V HA -0.225 3.895 4.120 -0.000 0.000 0.248 163 V C 2.735 178.602 176.094 -0.379 0.000 1.051 163 V CA 2.003 64.219 62.300 -0.141 0.000 1.048 163 V CB -0.698 31.054 31.823 -0.118 0.000 0.666 163 V HN 0.664 nan 8.190 nan 0.000 0.456 164 Q N -0.454 119.175 119.800 -0.286 0.000 2.084 164 Q HA -0.244 4.096 4.340 -0.000 0.000 0.202 164 Q C 2.229 178.185 176.000 -0.074 0.000 0.978 164 Q CA 2.004 57.678 55.803 -0.215 0.000 0.844 164 Q CB -0.419 28.269 28.738 -0.083 0.000 0.898 164 Q HN 0.725 nan 8.270 nan 0.000 0.426 165 Y N 0.744 120.946 120.300 -0.163 0.000 2.069 165 Y HA -0.311 4.239 4.550 -0.000 0.000 0.278 165 Y C 2.464 178.293 175.900 -0.118 0.000 1.175 165 Y CA 1.850 59.902 58.100 -0.080 0.000 1.134 165 Y CB -0.872 37.533 38.460 -0.092 0.000 0.965 165 Y HN 0.235 nan 8.280 nan 0.000 0.498 166 C N -0.059 119.018 119.300 -0.371 0.000 2.425 166 C HA -0.184 4.276 4.460 -0.000 0.000 0.277 166 C C 2.519 177.444 174.990 -0.108 0.000 1.280 166 C CA 1.366 60.140 59.018 -0.406 0.000 1.744 166 C CB -1.688 25.761 27.740 -0.485 0.000 1.989 166 C HN 0.656 nan 8.230 nan 0.000 0.491 167 H N 0.007 118.973 119.070 -0.173 0.000 2.489 167 H HA -0.162 4.394 4.556 -0.000 0.000 0.293 167 H C 2.301 177.384 175.328 -0.407 0.000 1.066 167 H CA 0.898 56.812 56.048 -0.224 0.000 1.305 167 H CB -0.083 29.589 29.762 -0.150 0.000 1.386 167 H HN 0.639 nan 8.280 nan 0.000 0.551 168 Q N 0.859 120.558 119.800 -0.169 0.000 2.170 168 Q HA -0.110 4.230 4.340 -0.000 0.000 0.203 168 Q C 1.176 177.044 176.000 -0.220 0.000 0.976 168 Q CA 1.139 56.824 55.803 -0.196 0.000 0.858 168 Q CB 0.173 28.872 28.738 -0.064 0.000 0.907 168 Q HN 0.413 nan 8.270 nan 0.000 0.433 169 K N -0.428 119.860 120.400 -0.185 0.000 2.437 169 K HA 0.099 4.419 4.320 -0.000 0.000 0.205 169 K C -0.585 176.070 176.600 0.092 0.000 1.026 169 K CA -0.233 56.024 56.287 -0.049 0.000 1.153 169 K CB 0.307 32.734 32.500 -0.121 0.000 0.863 169 K HN 0.024 nan 8.250 nan 0.000 0.502 170 F N 0.556 120.501 119.950 -0.008 0.000 3.099 170 F HA -0.269 4.258 4.527 -0.000 0.000 0.276 170 F C 0.050 175.849 175.800 -0.001 0.000 0.914 170 F CA 0.371 58.363 58.000 -0.014 0.000 0.948 170 F CB -1.778 37.209 39.000 -0.021 0.000 0.983 170 F HN 0.167 nan 8.300 nan 0.000 0.638 171 I N 1.125 121.761 120.570 0.110 0.000 2.329 171 I HA 0.232 4.402 4.170 -0.000 0.000 0.295 171 I C 0.352 176.609 176.117 0.234 0.000 1.109 171 I CA -0.452 60.922 61.300 0.124 0.000 1.297 171 I CB 0.430 38.452 38.000 0.036 0.000 1.433 171 I HN 0.013 nan 8.210 nan 0.000 0.509 172 V N 5.548 125.585 119.914 0.206 0.000 2.547 172 V HA 0.292 4.412 4.120 -0.000 0.000 0.299 172 V C 0.955 177.200 176.094 0.252 0.000 1.040 172 V CA -0.211 62.240 62.300 0.252 0.000 0.913 172 V CB 1.665 33.516 31.823 0.045 0.000 0.992 172 V HN 0.707 nan 8.190 nan 0.000 0.449 173 H N 4.579 123.739 119.070 0.150 0.000 2.333 173 H HA 0.101 4.657 4.556 0.000 0.000 0.302 173 H C 1.713 176.969 175.328 -0.121 0.000 1.075 173 H CA 2.115 58.043 56.048 -0.200 0.000 1.348 173 H CB 0.281 29.646 29.762 -0.661 0.000 1.393 173 H HN 0.910 nan 8.280 nan 0.000 0.509 174 R N -0.730 119.886 120.500 0.193 0.000 3.884 174 R HA -0.197 4.143 4.340 -0.000 0.000 0.464 174 R C -0.450 175.980 176.300 0.217 0.000 0.963 174 R CA 1.391 57.609 56.100 0.197 0.000 1.408 174 R CB -1.374 28.998 30.300 0.121 0.000 2.054 174 R HN 0.378 nan 8.270 nan 0.000 0.522 175 D N -0.107 120.466 120.400 0.288 0.000 2.865 175 D HA 0.171 4.811 4.640 -0.000 0.000 0.347 175 D C -0.991 175.263 176.300 -0.077 0.000 1.498 175 D CA -0.300 53.780 54.000 0.133 0.000 0.787 175 D CB 0.393 41.230 40.800 0.063 0.000 1.190 175 D HN -0.100 nan 8.370 nan 0.000 0.445 176 L N 2.260 123.317 121.223 -0.277 0.000 2.462 176 L HA 0.290 4.630 4.340 -0.000 0.000 0.272 176 L C 0.640 177.202 176.870 -0.512 0.000 1.166 176 L CA 0.729 55.243 54.840 -0.543 0.000 0.880 176 L CB -0.041 41.763 42.059 -0.426 0.000 1.142 176 L HN 0.260 nan 8.230 nan 0.000 0.473 177 K N 2.480 122.502 120.400 -0.630 0.000 2.615 177 K HA 0.519 4.839 4.320 -0.000 0.000 0.291 177 K C -0.101 176.193 176.600 -0.509 0.000 1.017 177 K CA -0.217 55.404 56.287 -1.110 0.000 0.882 177 K CB 0.893 32.689 32.500 -1.173 0.000 1.522 177 K HN 0.207 nan 8.250 nan 0.000 0.412 178 A N 0.620 123.267 122.820 -0.288 0.000 2.178 178 A HA -0.082 4.238 4.320 -0.000 0.000 0.218 178 A C 1.212 178.838 177.584 0.071 0.000 1.157 178 A CA 1.592 53.665 52.037 0.058 0.000 0.689 178 A CB -0.594 18.597 19.000 0.319 0.000 0.787 178 A HN 0.751 nan 8.150 nan 0.000 0.465 179 E N -0.594 119.569 120.200 -0.061 0.000 2.385 179 E HA 0.023 4.373 4.350 -0.000 0.000 0.194 179 E C 1.324 177.875 176.600 -0.082 0.000 1.013 179 E CA 0.571 56.929 56.400 -0.070 0.000 0.866 179 E CB -0.059 29.521 29.700 -0.200 0.000 0.832 179 E HN 0.771 nan 8.360 nan 0.000 0.500 180 N N -0.230 118.393 118.700 -0.129 0.000 2.373 180 N HA 0.098 4.838 4.740 -0.000 0.000 0.181 180 N C -0.422 175.034 175.510 -0.090 0.000 1.082 180 N CA -0.065 52.913 53.050 -0.120 0.000 0.885 180 N CB 0.402 38.772 38.487 -0.195 0.000 0.977 180 N HN 0.024 nan 8.380 nan 0.000 0.462 181 L N 2.617 123.796 121.223 -0.073 0.000 2.312 181 L HA 0.288 4.627 4.340 -0.000 0.000 0.287 181 L C -0.377 176.485 176.870 -0.013 0.000 1.091 181 L CA -0.188 54.629 54.840 -0.040 0.000 0.846 181 L CB 0.148 42.194 42.059 -0.022 0.000 1.219 181 L HN 0.010 nan 8.230 nan 0.000 0.439 182 L N 4.071 125.282 121.223 -0.020 0.000 2.416 182 L HA 0.593 4.933 4.340 -0.000 0.000 0.262 182 L C -0.262 176.586 176.870 -0.037 0.000 1.093 182 L CA -0.766 54.059 54.840 -0.024 0.000 0.801 182 L CB 1.248 43.285 42.059 -0.036 0.000 1.191 182 L HN 0.436 nan 8.230 nan 0.000 0.459 183 L N 0.933 122.126 121.223 -0.050 0.000 2.381 183 L HA 0.338 4.678 4.340 -0.000 0.000 0.274 183 L C -0.623 176.208 176.870 -0.065 0.000 0.988 183 L CA -0.871 53.931 54.840 -0.063 0.000 0.824 183 L CB 1.897 43.905 42.059 -0.084 0.000 1.263 183 L HN 0.632 nan 8.230 nan 0.000 0.410 184 D N 2.421 122.794 120.400 -0.046 0.000 2.447 184 D HA 0.176 4.816 4.640 -0.000 0.000 0.265 184 D C 1.118 177.408 176.300 -0.017 0.000 1.250 184 D CA -0.141 53.840 54.000 -0.033 0.000 1.046 184 D CB 0.913 41.721 40.800 0.014 0.000 1.095 184 D HN 0.472 nan 8.370 nan 0.000 0.555 185 A N -0.626 122.201 122.820 0.011 0.000 2.125 185 A HA -0.125 4.195 4.320 -0.000 0.000 0.219 185 A C 1.008 178.605 177.584 0.021 0.000 1.156 185 A CA 1.315 53.368 52.037 0.027 0.000 0.671 185 A CB -0.406 18.627 19.000 0.056 0.000 0.794 185 A HN 0.535 nan 8.150 nan 0.000 0.459 186 D N -1.398 119.009 120.400 0.011 0.000 2.462 186 D HA 0.217 4.857 4.640 -0.000 0.000 0.221 186 D C 0.307 176.597 176.300 -0.016 0.000 1.173 186 D CA -0.024 53.978 54.000 0.003 0.000 0.831 186 D CB 0.540 41.343 40.800 0.006 0.000 1.001 186 D HN 0.183 nan 8.370 nan 0.000 0.499 187 M N 0.194 119.775 119.600 -0.032 0.000 2.921 187 M HA -0.182 4.298 4.480 -0.000 0.000 0.206 187 M C -0.736 175.526 176.300 -0.065 0.000 0.574 187 M CA 0.481 55.739 55.300 -0.071 0.000 0.746 187 M CB -2.033 30.519 32.600 -0.079 0.000 2.693 187 M HN 0.039 nan 8.290 nan 0.000 0.439 188 N N 1.068 119.745 118.700 -0.038 0.000 2.498 188 N HA 0.422 5.162 4.740 -0.000 0.000 0.287 188 N C 0.283 175.776 175.510 -0.029 0.000 1.097 188 N CA -0.487 52.546 53.050 -0.028 0.000 0.973 188 N CB 1.191 39.671 38.487 -0.011 0.000 1.153 188 N HN 0.214 nan 8.380 nan 0.000 0.472 189 I N 1.885 122.441 120.570 -0.024 0.000 2.618 189 I HA -0.027 4.143 4.170 -0.000 0.000 0.284 189 I C 0.576 176.691 176.117 -0.004 0.000 1.146 189 I CA 0.488 61.776 61.300 -0.020 0.000 1.425 189 I CB -0.053 37.937 38.000 -0.017 0.000 1.383 189 I HN 0.150 nan 8.210 nan 0.000 0.562 190 K N 7.833 128.231 120.400 -0.004 0.000 2.575 190 K HA 0.473 4.793 4.320 -0.000 0.000 0.236 190 K C -0.390 176.222 176.600 0.019 0.000 0.976 190 K CA -0.561 55.735 56.287 0.015 0.000 0.985 190 K CB 1.567 34.073 32.500 0.010 0.000 1.198 190 K HN 0.460 nan 8.250 nan 0.000 0.464 191 I N 2.178 122.774 120.570 0.043 0.000 2.618 191 I HA 0.027 4.197 4.170 -0.000 0.000 0.284 191 I C 0.776 176.962 176.117 0.116 0.000 1.146 191 I CA 0.082 61.423 61.300 0.067 0.000 1.425 191 I CB 0.739 38.830 38.000 0.152 0.000 1.383 191 I HN 0.478 nan 8.210 nan 0.000 0.562 192 A N 4.117 126.974 122.820 0.062 0.000 2.288 192 A HA 0.563 4.883 4.320 -0.000 0.000 0.328 192 A C 0.060 177.687 177.584 0.072 0.000 1.123 192 A CA -0.412 51.658 52.037 0.055 0.000 0.861 192 A CB 0.760 19.755 19.000 -0.008 0.000 1.272 192 A HN 0.816 nan 8.150 nan 0.000 0.490 193 D N -1.435 118.950 120.400 -0.024 0.000 2.947 193 D HA -0.169 4.471 4.640 -0.000 0.000 0.224 193 D C 0.092 176.209 176.300 -0.305 0.000 1.132 193 D CA 1.331 55.230 54.000 -0.169 0.000 0.801 193 D CB -1.817 38.866 40.800 -0.196 0.000 1.097 193 D HN 0.491 nan 8.370 nan 0.000 0.431 194 F N -0.028 119.836 119.950 -0.144 0.000 2.335 194 F HA 0.168 4.695 4.527 -0.000 0.000 0.296 194 F C 2.274 177.988 175.800 -0.142 0.000 1.091 194 F CA 1.281 59.179 58.000 -0.170 0.000 1.399 194 F CB 0.388 39.387 39.000 -0.003 0.000 1.067 194 F HN 0.188 nan 8.300 nan 0.000 0.520 195 G N -0.522 108.362 108.800 0.139 0.000 2.651 195 G HA2 0.024 3.984 3.960 -0.000 0.000 0.226 195 G HA3 0.024 3.984 3.960 -0.000 0.000 0.226 195 G C -0.450 174.514 174.900 0.107 0.000 1.542 195 G CA -0.048 45.122 45.100 0.117 0.000 0.868 195 G HN 0.092 nan 8.290 nan 0.000 0.588 196 F N 1.539 121.493 119.950 0.007 0.000 2.397 196 F HA 0.761 5.288 4.527 0.000 0.000 0.331 196 F C 0.035 175.843 175.800 0.013 0.000 1.090 196 F CA -1.375 56.646 58.000 0.035 0.000 1.065 196 F CB 2.088 41.111 39.000 0.037 0.000 1.184 196 F HN 0.176 nan 8.300 nan 0.000 0.499 197 S N 2.997 118.204 115.700 -0.822 0.000 2.554 197 S HA 0.317 4.787 4.470 -0.000 0.000 0.278 197 S C 0.076 174.050 174.600 -1.043 0.000 1.242 197 S CA -0.587 57.186 58.200 -0.711 0.000 1.051 197 S CB 0.551 63.622 63.200 -0.215 0.000 0.986 197 S HN 0.786 nan 8.310 nan 0.000 0.502 198 N N 1.916 120.259 118.700 -0.595 0.000 2.238 198 N HA 0.227 4.967 4.740 -0.000 0.000 0.222 198 N C 0.750 176.121 175.510 -0.231 0.000 1.133 198 N CA -0.185 52.638 53.050 -0.378 0.000 0.854 198 N CB 0.604 38.958 38.487 -0.222 0.000 1.041 198 N HN 0.717 nan 8.380 nan 0.000 0.510 199 E N -0.328 119.727 120.200 -0.242 0.000 2.520 199 E HA 0.089 4.439 4.350 -0.000 0.000 0.201 199 E C -0.340 176.143 176.600 -0.194 0.000 0.894 199 E CA -0.208 56.081 56.400 -0.186 0.000 1.161 199 E CB 0.257 29.852 29.700 -0.175 0.000 1.137 199 E HN 0.202 nan 8.360 nan 0.000 0.510 200 F N 2.343 122.060 119.950 -0.388 0.000 2.456 200 F HA 0.315 4.842 4.527 0.000 0.000 0.358 200 F C 0.111 175.649 175.800 -0.437 0.000 1.095 200 F CA -0.052 57.687 58.000 -0.435 0.000 1.216 200 F CB 1.388 40.093 39.000 -0.491 0.000 1.125 200 F HN -0.201 nan 8.300 nan 0.000 0.549 201 T N 4.436 118.460 114.554 -0.884 0.000 2.923 201 T HA 0.379 4.729 4.350 -0.000 0.000 0.281 201 T C -0.125 173.824 174.700 -1.251 0.000 0.995 201 T CA -0.666 60.905 62.100 -0.881 0.000 0.985 201 T CB 0.589 69.259 68.868 -0.329 0.000 1.114 201 T HN 0.490 nan 8.240 nan 0.000 0.548 202 F N 1.672 121.268 119.950 -0.589 0.000 2.833 202 F HA 0.393 4.920 4.527 0.000 0.000 0.327 202 F C 1.789 177.552 175.800 -0.061 0.000 1.184 202 F CA 0.213 58.003 58.000 -0.349 0.000 1.328 202 F CB -0.374 38.512 39.000 -0.189 0.000 1.440 202 F HN 0.920 nan 8.300 nan 0.000 0.569 203 G N 0.012 108.851 108.800 0.064 0.000 2.176 203 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.253 203 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.253 203 G C 1.247 176.187 174.900 0.067 0.000 0.979 203 G CA 0.423 45.593 45.100 0.116 0.000 0.641 203 G HN 0.452 nan 8.290 nan 0.000 0.530 204 N N 0.229 118.949 118.700 0.034 0.000 2.376 204 N HA 0.052 4.792 4.740 -0.000 0.000 0.177 204 N C 1.070 176.587 175.510 0.012 0.000 1.024 204 N CA 1.003 54.067 53.050 0.024 0.000 0.893 204 N CB 0.237 38.733 38.487 0.016 0.000 0.980 204 N HN 0.529 nan 8.380 nan 0.000 0.439 205 K N 0.456 120.854 120.400 -0.004 0.000 2.279 205 K HA 0.456 4.776 4.320 -0.000 0.000 0.238 205 K C -0.180 176.427 176.600 0.011 0.000 1.084 205 K CA -0.745 55.539 56.287 -0.005 0.000 0.885 205 K CB 1.351 33.834 32.500 -0.029 0.000 1.319 205 K HN -0.162 nan 8.250 nan 0.000 0.494 206 L N 2.862 124.093 121.223 0.013 0.000 2.536 206 L HA 0.132 4.472 4.340 -0.000 0.000 0.242 206 L C -0.532 176.362 176.870 0.039 0.000 1.280 206 L CA -0.421 54.441 54.840 0.037 0.000 1.221 206 L CB -0.487 41.592 42.059 0.032 0.000 1.449 206 L HN 0.304 nan 8.230 nan 0.000 0.405 207 D N 1.691 122.113 120.400 0.037 0.000 2.493 207 D HA -0.049 4.591 4.640 -0.000 0.000 0.240 207 D C 0.953 177.321 176.300 0.113 0.000 1.142 207 D CA 0.495 54.480 54.000 -0.026 0.000 0.872 207 D CB 1.290 41.975 40.800 -0.191 0.000 1.173 207 D HN 0.456 nan 8.370 nan 0.000 0.467 208 E N 0.975 121.210 120.200 0.058 0.000 2.447 208 E HA 0.005 4.355 4.350 -0.000 0.000 0.195 208 E C 0.123 176.900 176.600 0.296 0.000 1.028 208 E CA -0.244 56.251 56.400 0.158 0.000 0.876 208 E CB 0.003 29.741 29.700 0.063 0.000 0.885 208 E HN 0.455 nan 8.360 nan 0.000 0.500 209 F N -0.356 119.577 119.950 -0.027 0.000 3.100 209 F HA -0.279 4.248 4.527 0.000 0.000 0.283 209 F C 0.108 175.884 175.800 -0.040 0.000 0.900 209 F CA -0.299 57.678 58.000 -0.037 0.000 1.010 209 F CB -2.459 36.520 39.000 -0.035 0.000 1.029 209 F HN 0.087 nan 8.300 nan 0.000 0.637 210 C N 1.701 121.030 119.300 0.047 0.000 2.601 210 C HA 0.345 4.805 4.460 -0.000 0.000 0.405 210 C C 1.797 176.761 174.990 -0.043 0.000 1.441 210 C CA 1.144 60.155 59.018 -0.011 0.000 1.555 210 C CB -0.224 27.468 27.740 -0.080 0.000 2.450 210 C HN 1.145 nan 8.230 nan 0.000 0.614 211 G N 3.271 112.077 108.800 0.011 0.000 2.317 211 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.227 211 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.227 211 G C 1.290 176.313 174.900 0.206 0.000 1.042 211 G CA 0.430 45.570 45.100 0.067 0.000 0.623 211 G HN 0.632 nan 8.290 nan 0.000 0.509 212 S N 1.970 117.756 115.700 0.142 0.000 2.374 212 S HA -0.079 4.391 4.470 -0.000 0.000 0.227 212 S C 0.086 174.846 174.600 0.266 0.000 1.037 212 S CA 2.123 60.429 58.200 0.177 0.000 1.024 212 S CB -0.796 62.502 63.200 0.163 0.000 0.861 212 S HN 0.588 nan 8.310 nan 0.000 0.456 213 P HA 0.040 nan 4.420 nan 0.000 0.216 213 P C -1.565 175.893 177.300 0.263 0.000 1.153 213 P CA 1.067 64.298 63.100 0.217 0.000 0.844 213 P CB -1.041 30.761 31.700 0.169 0.000 0.787 214 P HA -0.128 nan 4.420 nan 0.000 0.223 214 P C 0.568 177.891 177.300 0.038 0.000 1.144 214 P CA 1.315 64.459 63.100 0.074 0.000 0.783 214 P CB -0.549 31.084 31.700 -0.112 0.000 0.771 215 Y N -1.265 119.180 120.300 0.243 0.000 2.457 215 Y HA 0.386 4.936 4.550 0.000 0.000 0.263 215 Y C 1.263 177.390 175.900 0.379 0.000 1.164 215 Y CA -0.611 57.662 58.100 0.288 0.000 1.274 215 Y CB -0.533 38.034 38.460 0.179 0.000 1.097 215 Y HN -0.179 nan 8.280 nan 0.000 0.523 216 A N 1.215 124.282 122.820 0.411 0.000 2.409 216 A HA 0.619 4.939 4.320 -0.000 0.000 0.267 216 A C 0.580 178.196 177.584 0.053 0.000 1.127 216 A CA -0.209 51.975 52.037 0.246 0.000 0.795 216 A CB -0.189 18.809 19.000 -0.004 0.000 1.061 216 A HN 0.329 nan 8.150 nan 0.000 0.502 217 A N 4.617 127.379 122.820 -0.096 0.000 2.425 217 A HA 0.515 4.835 4.320 -0.000 0.000 0.242 217 A C -1.042 176.225 177.584 -0.528 0.000 1.077 217 A CA -1.007 50.515 52.037 -0.859 0.000 0.781 217 A CB -0.312 18.404 19.000 -0.474 0.000 1.020 217 A HN 0.624 nan 8.150 nan 0.000 0.494 218 P HA -0.249 nan 4.420 nan 0.000 0.219 218 P C 0.915 178.136 177.300 -0.133 0.000 1.158 218 P CA 2.063 64.965 63.100 -0.329 0.000 0.895 218 P CB 0.034 31.493 31.700 -0.401 0.000 0.792 219 E N -0.795 119.323 120.200 -0.137 0.000 2.114 219 E HA -0.220 4.130 4.350 -0.000 0.000 0.199 219 E C 1.906 178.490 176.600 -0.028 0.000 1.008 219 E CA 0.956 57.337 56.400 -0.032 0.000 0.810 219 E CB -1.275 28.425 29.700 0.000 0.000 0.739 219 E HN 0.120 nan 8.360 nan 0.000 0.456 220 L N -0.151 121.016 121.223 -0.093 0.000 2.021 220 L HA -0.207 4.133 4.340 -0.000 0.000 0.215 220 L C 1.560 178.131 176.870 -0.498 0.000 1.074 220 L CA 1.793 56.321 54.840 -0.519 0.000 0.760 220 L CB -0.324 41.109 42.059 -1.043 0.000 0.889 220 L HN 0.109 nan 8.230 nan 0.000 0.433 221 F N -1.372 118.504 119.950 -0.124 0.000 2.765 221 F HA 0.166 4.693 4.527 0.000 0.000 0.302 221 F C 1.837 177.580 175.800 -0.095 0.000 1.111 221 F CA 0.195 58.123 58.000 -0.119 0.000 1.359 221 F CB -0.300 38.620 39.000 -0.133 0.000 1.097 221 F HN 0.201 nan 8.300 nan 0.000 0.577 222 Q N -0.704 119.115 119.800 0.032 0.000 2.135 222 Q HA 0.284 4.624 4.340 -0.000 0.000 0.222 222 Q C 1.523 177.516 176.000 -0.012 0.000 0.808 222 Q CA 0.316 56.125 55.803 0.011 0.000 1.049 222 Q CB 0.974 29.711 28.738 -0.001 0.000 1.168 222 Q HN 0.395 nan 8.270 nan 0.000 0.483 223 G N 1.195 109.977 108.800 -0.029 0.000 2.189 223 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.267 223 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.267 223 G C 0.443 175.328 174.900 -0.025 0.000 0.975 223 G CA 0.435 45.515 45.100 -0.034 0.000 0.644 223 G HN 0.116 nan 8.290 nan 0.000 0.537 224 K N 0.354 120.743 120.400 -0.018 0.000 2.136 224 K HA 0.335 4.655 4.320 -0.000 0.000 0.237 224 K C 0.944 177.550 176.600 0.011 0.000 1.048 224 K CA -0.263 56.019 56.287 -0.008 0.000 0.880 224 K CB 0.287 32.779 32.500 -0.012 0.000 1.105 224 K HN 0.184 nan 8.250 nan 0.000 0.507 225 K N 0.924 121.330 120.400 0.011 0.000 2.237 225 K HA 0.050 4.370 4.320 -0.000 0.000 0.270 225 K C -0.143 176.495 176.600 0.064 0.000 1.015 225 K CA 0.072 56.376 56.287 0.028 0.000 0.949 225 K CB 0.347 32.849 32.500 0.004 0.000 0.976 225 K HN 0.525 nan 8.250 nan 0.000 0.472 226 Y N 1.592 121.854 120.300 -0.064 0.000 2.577 226 Y HA 0.103 4.653 4.550 -0.000 0.000 0.307 226 Y C 0.090 175.964 175.900 -0.042 0.000 0.940 226 Y CA -0.075 57.985 58.100 -0.067 0.000 1.132 226 Y CB 0.336 38.736 38.460 -0.099 0.000 1.184 226 Y HN 0.647 nan 8.280 nan 0.000 0.611 227 D N -0.451 119.944 120.400 -0.007 0.000 2.525 227 D HA 0.132 4.772 4.640 -0.000 0.000 0.248 227 D C 1.294 177.573 176.300 -0.035 0.000 1.000 227 D CA 0.635 54.635 54.000 0.000 0.000 0.923 227 D CB 0.204 41.006 40.800 0.004 0.000 1.101 227 D HN 0.459 nan 8.370 nan 0.000 0.493 228 G N 1.580 110.341 108.800 -0.066 0.000 2.634 228 G HA2 0.201 4.161 3.960 -0.000 0.000 0.255 228 G HA3 0.201 4.161 3.960 -0.000 0.000 0.255 228 G C -1.610 173.213 174.900 -0.128 0.000 1.205 228 G CA -0.707 44.356 45.100 -0.062 0.000 0.884 228 G HN -0.054 nan 8.290 nan 0.000 0.549 229 P HA -0.067 nan 4.420 nan 0.000 0.230 229 P C 1.331 178.564 177.300 -0.112 0.000 1.158 229 P CA 0.894 63.727 63.100 -0.445 0.000 0.769 229 P CB 0.230 31.407 31.700 -0.871 0.000 0.807 230 E N 0.318 120.490 120.200 -0.048 0.000 2.204 230 E HA -0.087 4.263 4.350 -0.000 0.000 0.195 230 E C 1.874 178.499 176.600 0.042 0.000 0.990 230 E CA 0.864 57.287 56.400 0.038 0.000 0.821 230 E CB -1.468 28.245 29.700 0.023 0.000 0.750 230 E HN 0.089 nan 8.360 nan 0.000 0.477 231 V N 2.539 122.391 119.914 -0.103 0.000 2.287 231 V HA -0.245 3.875 4.120 -0.000 0.000 0.248 231 V C 1.899 178.015 176.094 0.037 0.000 1.053 231 V CA 2.363 64.530 62.300 -0.222 0.000 1.027 231 V CB -0.548 30.915 31.823 -0.601 0.000 0.646 231 V HN 0.165 nan 8.190 nan 0.000 0.447 232 D N -0.349 120.115 120.400 0.107 0.000 2.144 232 D HA -0.115 4.525 4.640 -0.000 0.000 0.199 232 D C 2.132 178.585 176.300 0.254 0.000 0.984 232 D CA 1.102 55.227 54.000 0.209 0.000 0.834 232 D CB -0.269 40.743 40.800 0.354 0.000 0.955 232 D HN 0.308 nan 8.370 nan 0.000 0.465 233 V N 0.873 120.971 119.914 0.306 0.000 2.233 233 V HA -0.229 3.891 4.120 -0.000 0.000 0.247 233 V C 2.239 178.584 176.094 0.418 0.000 1.050 233 V CA 1.592 64.127 62.300 0.391 0.000 1.010 233 V CB -0.648 31.381 31.823 0.343 0.000 0.637 233 V HN 0.398 nan 8.190 nan 0.000 0.444 234 W N 1.422 122.840 121.300 0.197 0.000 2.290 234 W HA -0.308 4.352 4.660 -0.000 0.000 0.328 234 W C 2.585 179.188 176.519 0.140 0.000 1.272 234 W CA 2.803 60.250 57.345 0.170 0.000 1.262 234 W CB -0.695 28.828 29.460 0.105 0.000 1.151 234 W HN 0.391 nan 8.180 nan 0.000 0.473 235 S N 1.237 117.165 115.700 0.381 0.000 2.419 235 S HA -0.192 4.278 4.470 -0.000 0.000 0.233 235 S C 1.932 176.593 174.600 0.102 0.000 1.016 235 S CA 1.524 59.909 58.200 0.309 0.000 0.974 235 S CB -0.714 62.670 63.200 0.308 0.000 0.786 235 S HN 0.293 nan 8.310 nan 0.000 0.492 236 L N 1.242 122.466 121.223 0.002 0.000 2.056 236 L HA -0.049 4.291 4.340 -0.000 0.000 0.207 236 L C 2.834 179.429 176.870 -0.458 0.000 1.078 236 L CA 1.172 55.934 54.840 -0.131 0.000 0.749 236 L CB -1.184 40.806 42.059 -0.116 0.000 0.901 236 L HN 0.436 nan 8.230 nan 0.000 0.433 237 G N -0.346 107.995 108.800 -0.766 0.000 2.476 237 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.218 237 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.218 237 G C 1.572 176.159 174.900 -0.523 0.000 1.164 237 G CA 1.094 45.721 45.100 -0.789 0.000 0.768 237 G HN 0.210 nan 8.290 nan 0.000 0.560 238 V N 0.998 120.674 119.914 -0.395 0.000 2.343 238 V HA -0.132 3.988 4.120 -0.000 0.000 0.247 238 V C 2.766 178.781 176.094 -0.131 0.000 1.051 238 V CA 1.403 63.526 62.300 -0.294 0.000 1.036 238 V CB -0.362 31.361 31.823 -0.167 0.000 0.654 238 V HN 0.396 nan 8.190 nan 0.000 0.451 239 I N -0.437 120.133 120.570 0.001 0.000 2.127 239 I HA -0.277 3.893 4.170 -0.000 0.000 0.241 239 I C 2.458 178.506 176.117 -0.116 0.000 1.075 239 I CA 1.633 62.989 61.300 0.093 0.000 1.334 239 I CB -0.393 37.700 38.000 0.154 0.000 1.040 239 I HN 0.334 nan 8.210 nan 0.000 0.405 240 L N 0.316 121.295 121.223 -0.406 0.000 2.013 240 L HA -0.306 4.034 4.340 -0.000 0.000 0.212 240 L C 2.462 179.044 176.870 -0.481 0.000 1.073 240 L CA 2.036 56.393 54.840 -0.804 0.000 0.753 240 L CB -1.156 40.160 42.059 -1.237 0.000 0.890 240 L HN 0.232 nan 8.230 nan 0.000 0.432 241 Y N 0.435 120.446 120.300 -0.482 0.000 2.207 241 Y HA -0.285 4.265 4.550 -0.000 0.000 0.287 241 Y C 2.774 178.522 175.900 -0.252 0.000 1.156 241 Y CA 2.503 60.371 58.100 -0.387 0.000 1.182 241 Y CB -0.571 37.611 38.460 -0.464 0.000 0.979 241 Y HN 0.518 nan 8.280 nan 0.000 0.521 242 T N -2.062 112.503 114.554 0.018 0.000 2.951 242 T HA -0.114 4.236 4.350 -0.000 0.000 0.268 242 T C 1.905 176.594 174.700 -0.020 0.000 1.073 242 T CA 1.275 63.398 62.100 0.038 0.000 1.134 242 T CB -0.668 68.258 68.868 0.097 0.000 0.884 242 T HN 0.385 nan 8.240 nan 0.000 0.479 243 L N 1.332 122.516 121.223 -0.065 0.000 2.027 243 L HA 0.051 4.391 4.340 -0.000 0.000 0.206 243 L C 2.999 179.826 176.870 -0.073 0.000 1.074 243 L CA 1.421 56.235 54.840 -0.044 0.000 0.745 243 L CB -0.577 41.452 42.059 -0.051 0.000 0.898 243 L HN 0.363 nan 8.230 nan 0.000 0.433 244 V N -3.421 116.390 119.914 -0.171 0.000 3.235 244 V HA -0.009 4.111 4.120 -0.000 0.000 0.259 244 V C 2.125 178.160 176.094 -0.098 0.000 1.133 244 V CA 1.438 63.657 62.300 -0.135 0.000 1.128 244 V CB 0.409 32.117 31.823 -0.191 0.000 0.757 244 V HN 0.477 nan 8.190 nan 0.000 0.469 245 S N -0.748 114.834 115.700 -0.197 0.000 2.524 245 S HA 0.409 4.879 4.470 -0.000 0.000 0.222 245 S C 1.851 176.425 174.600 -0.044 0.000 1.040 245 S CA 1.011 59.140 58.200 -0.119 0.000 0.915 245 S CB 0.546 63.484 63.200 -0.436 0.000 0.831 245 S HN 1.843 nan 8.310 nan 0.000 0.492 246 G N 1.062 109.833 108.800 -0.048 0.000 2.179 246 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.260 246 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.260 246 G C 0.162 175.067 174.900 0.008 0.000 0.977 246 G CA 0.453 45.540 45.100 -0.022 0.000 0.641 246 G HN 1.635 nan 8.290 nan 0.000 0.533 247 S N -1.236 114.493 115.700 0.047 0.000 2.685 247 S HA 0.823 5.293 4.470 -0.000 0.000 0.282 247 S C -0.408 174.268 174.600 0.127 0.000 1.159 247 S CA -1.143 57.105 58.200 0.080 0.000 0.833 247 S CB 2.041 65.293 63.200 0.087 0.000 1.151 247 S HN 0.686 nan 8.310 nan 0.000 0.485 248 L N 1.720 122.966 121.223 0.038 0.000 2.375 248 L HA 0.436 4.776 4.340 -0.000 0.000 0.271 248 L C -1.263 175.415 176.870 -0.320 0.000 1.107 248 L CA -1.996 52.779 54.840 -0.109 0.000 0.806 248 L CB 0.834 42.821 42.059 -0.120 0.000 1.146 248 L HN 0.586 nan 8.230 nan 0.000 0.447 249 P HA -0.014 nan 4.420 nan 0.000 0.227 249 P C -0.248 176.420 177.300 -1.053 0.000 1.161 249 P CA 0.900 63.153 63.100 -1.411 0.000 0.788 249 P CB 0.324 30.712 31.700 -2.186 0.000 0.822 250 F N 0.258 120.074 119.950 -0.223 0.000 2.507 250 F HA 0.544 5.071 4.527 -0.000 0.000 0.328 250 F C 0.307 176.062 175.800 -0.074 0.000 1.136 250 F CA -0.977 56.967 58.000 -0.094 0.000 0.930 250 F CB 1.363 40.347 39.000 -0.027 0.000 1.166 250 F HN -0.248 nan 8.300 nan 0.000 0.436 251 D N 0.582 121.046 120.400 0.106 0.000 2.636 251 D HA 0.826 5.466 4.640 -0.000 0.000 0.275 251 D C -0.603 175.723 176.300 0.043 0.000 1.130 251 D CA -0.401 53.632 54.000 0.055 0.000 1.031 251 D CB 2.640 43.457 40.800 0.028 0.000 1.451 251 D HN 0.786 nan 8.370 nan 0.000 0.505 252 G N -0.166 108.650 108.800 0.027 0.000 2.361 252 G HA2 0.107 4.067 3.960 -0.000 0.000 0.299 252 G HA3 0.107 4.067 3.960 -0.000 0.000 0.299 252 G C -0.458 174.449 174.900 0.011 0.000 1.544 252 G CA -0.381 44.725 45.100 0.011 0.000 0.860 252 G HN 0.351 nan 8.290 nan 0.000 0.610 253 Q N -0.538 119.265 119.800 0.005 0.000 2.432 253 Q HA 0.088 4.428 4.340 -0.000 0.000 0.205 253 Q C 0.714 176.717 176.000 0.004 0.000 0.945 253 Q CA 1.417 57.225 55.803 0.007 0.000 0.924 253 Q CB -0.054 28.686 28.738 0.004 0.000 1.016 253 Q HN 0.701 nan 8.270 nan 0.000 0.503 254 N N -3.397 115.300 118.700 -0.005 0.000 3.227 254 N HA 0.032 4.772 4.740 -0.000 0.000 0.241 254 N C -0.149 175.345 175.510 -0.027 0.000 1.480 254 N CA -0.636 52.408 53.050 -0.009 0.000 0.886 254 N CB -0.059 38.420 38.487 -0.013 0.000 1.406 254 N HN -0.098 nan 8.380 nan 0.000 0.514 255 L N -0.403 120.804 121.223 -0.027 0.000 2.127 255 L HA -0.132 4.208 4.340 -0.000 0.000 0.211 255 L C 2.413 179.212 176.870 -0.119 0.000 1.089 255 L CA 1.643 56.454 54.840 -0.048 0.000 0.757 255 L CB -0.394 41.661 42.059 -0.007 0.000 0.899 255 L HN 0.765 nan 8.230 nan 0.000 0.434 256 K N 0.683 121.028 120.400 -0.092 0.000 2.025 256 K HA -0.201 4.119 4.320 -0.000 0.000 0.207 256 K C 1.829 178.346 176.600 -0.138 0.000 1.049 256 K CA 1.572 57.789 56.287 -0.115 0.000 0.933 256 K CB -0.006 32.451 32.500 -0.072 0.000 0.714 256 K HN 0.335 nan 8.250 nan 0.000 0.438 257 E N 0.616 120.758 120.200 -0.097 0.000 2.106 257 E HA -0.175 4.175 4.350 -0.000 0.000 0.192 257 E C 2.028 178.566 176.600 -0.103 0.000 0.984 257 E CA 0.892 57.244 56.400 -0.081 0.000 0.806 257 E CB -0.102 29.573 29.700 -0.041 0.000 0.750 257 E HN 0.232 nan 8.360 nan 0.000 0.458 258 L N 1.645 122.796 121.223 -0.120 0.000 2.012 258 L HA -0.196 4.144 4.340 -0.000 0.000 0.210 258 L C 2.393 179.079 176.870 -0.308 0.000 1.073 258 L CA 1.843 56.603 54.840 -0.134 0.000 0.748 258 L CB -0.357 41.647 42.059 -0.091 0.000 0.891 258 L HN -0.076 nan 8.230 nan 0.000 0.431 259 R N -0.526 119.648 120.500 -0.543 0.000 2.127 259 R HA -0.240 4.100 4.340 -0.000 0.000 0.238 259 R C 2.261 178.283 176.300 -0.463 0.000 1.134 259 R CA 1.865 57.438 56.100 -0.879 0.000 0.975 259 R CB -0.298 29.420 30.300 -0.969 0.000 0.865 259 R HN 0.657 nan 8.270 nan 0.000 0.447 260 E N -0.156 119.880 120.200 -0.274 0.000 2.047 260 E HA -0.170 4.180 4.350 -0.000 0.000 0.191 260 E C 2.032 178.560 176.600 -0.120 0.000 0.987 260 E CA 0.884 57.187 56.400 -0.161 0.000 0.799 260 E CB 0.154 29.793 29.700 -0.100 0.000 0.752 260 E HN 0.244 nan 8.360 nan 0.000 0.449 261 R N 0.304 120.753 120.500 -0.085 0.000 2.070 261 R HA -0.117 4.223 4.340 -0.000 0.000 0.233 261 R C 2.488 178.695 176.300 -0.157 0.000 1.137 261 R CA 1.153 57.265 56.100 0.019 0.000 0.945 261 R CB -1.193 29.211 30.300 0.173 0.000 0.845 261 R HN 0.181 nan 8.270 nan 0.000 0.430 262 V N 2.261 121.931 119.914 -0.406 0.000 2.231 262 V HA -0.271 3.849 4.120 -0.000 0.000 0.250 262 V C 2.629 178.472 176.094 -0.418 0.000 1.058 262 V CA 1.936 63.806 62.300 -0.717 0.000 1.022 262 V CB -0.616 30.940 31.823 -0.446 0.000 0.640 262 V HN 0.245 nan 8.190 nan 0.000 0.445 263 L N -0.763 120.297 121.223 -0.271 0.000 2.131 263 L HA -0.190 4.150 4.340 -0.000 0.000 0.210 263 L C 2.740 179.560 176.870 -0.082 0.000 1.092 263 L CA 1.653 56.395 54.840 -0.163 0.000 0.759 263 L CB -0.582 41.400 42.059 -0.129 0.000 0.903 263 L HN 0.286 nan 8.230 nan 0.000 0.435 264 R N 0.191 120.659 120.500 -0.053 0.000 2.093 264 R HA -0.075 4.264 4.340 -0.000 0.000 0.224 264 R C 1.441 177.803 176.300 0.103 0.000 1.101 264 R CA 1.027 57.141 56.100 0.023 0.000 0.979 264 R CB -0.004 30.316 30.300 0.035 0.000 0.877 264 R HN 0.440 nan 8.270 nan 0.000 0.441 265 G N 1.285 110.178 108.800 0.155 0.000 2.143 265 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.249 265 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.249 265 G C -0.339 174.887 174.900 0.542 0.000 0.981 265 G CA 0.312 45.645 45.100 0.388 0.000 0.665 265 G HN 0.250 nan 8.290 nan 0.000 0.528 266 K N -0.142 120.496 120.400 0.398 0.000 2.118 266 K HA 0.661 4.981 4.320 -0.000 0.000 0.267 266 K C -0.137 176.626 176.600 0.271 0.000 0.991 266 K CA -0.389 56.007 56.287 0.182 0.000 0.916 266 K CB 1.475 34.012 32.500 0.062 0.000 1.041 266 K HN 0.658 nan 8.250 nan 0.000 0.455 267 Y N -2.104 118.183 120.300 -0.023 0.000 2.609 267 Y HA 0.411 4.961 4.550 0.000 0.000 0.336 267 Y C -0.639 175.194 175.900 -0.111 0.000 1.129 267 Y CA -1.640 56.330 58.100 -0.216 0.000 1.040 267 Y CB 0.878 38.961 38.460 -0.628 0.000 1.310 267 Y HN 0.565 nan 8.280 nan 0.000 0.460 268 R N 3.638 124.170 120.500 0.054 0.000 2.357 268 R HA 0.595 4.935 4.340 -0.000 0.000 0.296 268 R C -0.567 175.821 176.300 0.146 0.000 1.052 268 R CA -0.641 55.489 56.100 0.051 0.000 0.988 268 R CB 1.131 31.459 30.300 0.047 0.000 1.025 268 R HN 0.837 nan 8.270 nan 0.000 0.469 269 I N 1.169 121.752 120.570 0.022 0.000 2.297 269 I HA 0.439 4.609 4.170 -0.000 0.000 0.291 269 I C -2.475 173.549 176.117 -0.156 0.000 1.033 269 I CA -3.128 58.148 61.300 -0.039 0.000 1.253 269 I CB 0.265 38.230 38.000 -0.058 0.000 1.396 269 I HN 0.544 nan 8.210 nan 0.000 0.476 270 P HA 0.133 nan 4.420 nan 0.000 0.268 270 P C 0.806 177.753 177.300 -0.589 0.000 1.208 270 P CA -0.128 62.617 63.100 -0.591 0.000 0.777 270 P CB 0.289 31.172 31.700 -1.363 0.000 0.875 271 F N 0.745 120.482 119.950 -0.356 0.000 2.161 271 F HA -0.198 4.329 4.527 0.000 0.000 0.300 271 F C 1.724 177.431 175.800 -0.154 0.000 1.089 271 F CA 0.717 58.613 58.000 -0.173 0.000 1.282 271 F CB -1.874 37.103 39.000 -0.039 0.000 1.010 271 F HN 0.318 nan 8.300 nan 0.000 0.485 272 Y N 0.406 120.202 120.300 -0.840 0.000 2.553 272 Y HA 0.296 4.846 4.550 -0.000 0.000 0.303 272 Y C 0.726 176.460 175.900 -0.276 0.000 1.194 272 Y CA -1.204 56.575 58.100 -0.535 0.000 1.305 272 Y CB -1.165 36.833 38.460 -0.770 0.000 1.045 272 Y HN 0.244 nan 8.280 nan 0.000 0.514 273 M N 2.364 121.715 119.600 -0.414 0.000 2.180 273 M HA 0.341 4.821 4.480 -0.000 0.000 0.350 273 M C 0.237 176.473 176.300 -0.107 0.000 1.125 273 M CA -0.676 54.477 55.300 -0.245 0.000 1.031 273 M CB 0.922 33.286 32.600 -0.392 0.000 1.623 273 M HN 0.349 nan 8.290 nan 0.000 0.451 274 S N 3.410 119.102 115.700 -0.012 0.000 2.566 274 S HA 0.041 4.511 4.470 -0.000 0.000 0.280 274 S C 0.780 175.391 174.600 0.018 0.000 1.343 274 S CA 0.228 58.455 58.200 0.044 0.000 1.036 274 S CB 0.774 64.062 63.200 0.146 0.000 0.866 274 S HN 0.839 nan 8.310 nan 0.000 0.526 275 T N 1.898 116.475 114.554 0.039 0.000 2.788 275 T HA -0.097 4.253 4.350 -0.000 0.000 0.268 275 T C 1.230 175.962 174.700 0.053 0.000 1.044 275 T CA 1.634 63.753 62.100 0.031 0.000 1.139 275 T CB -0.573 68.317 68.868 0.037 0.000 0.867 275 T HN 0.684 nan 8.240 nan 0.000 0.454 276 D N 0.554 121.023 120.400 0.116 0.000 2.092 276 D HA -0.105 4.535 4.640 -0.000 0.000 0.193 276 D C 2.376 178.746 176.300 0.117 0.000 0.994 276 D CA 0.902 55.016 54.000 0.189 0.000 0.828 276 D CB -0.743 40.251 40.800 0.324 0.000 0.963 276 D HN 0.344 nan 8.370 nan 0.000 0.450 277 C N 1.316 120.606 119.300 -0.016 0.000 2.413 277 C HA -0.161 4.299 4.460 -0.000 0.000 0.276 277 C C 2.620 177.442 174.990 -0.279 0.000 1.236 277 C CA 1.443 60.152 59.018 -0.514 0.000 1.735 277 C CB -0.992 26.417 27.740 -0.552 0.000 2.031 277 C HN 0.378 nan 8.230 nan 0.000 0.474 278 E N 0.033 120.154 120.200 -0.132 0.000 2.085 278 E HA -0.231 4.119 4.350 -0.000 0.000 0.194 278 E C 1.742 178.341 176.600 -0.002 0.000 0.994 278 E CA 1.534 57.903 56.400 -0.052 0.000 0.801 278 E CB -0.270 29.410 29.700 -0.033 0.000 0.743 278 E HN 0.641 nan 8.360 nan 0.000 0.453 279 N N 0.749 119.454 118.700 0.008 0.000 2.309 279 N HA -0.119 4.621 4.740 -0.000 0.000 0.182 279 N C 1.849 177.381 175.510 0.038 0.000 1.018 279 N CA 0.447 53.517 53.050 0.033 0.000 0.876 279 N CB -0.153 38.361 38.487 0.045 0.000 0.972 279 N HN 0.290 nan 8.380 nan 0.000 0.434 280 L N 0.677 121.915 121.223 0.026 0.000 2.044 280 L HA -0.033 4.307 4.340 -0.000 0.000 0.205 280 L C 1.890 178.824 176.870 0.107 0.000 1.075 280 L CA 0.841 55.715 54.840 0.056 0.000 0.747 280 L CB -0.275 41.816 42.059 0.054 0.000 0.903 280 L HN 0.104 nan 8.230 nan 0.000 0.435 281 L N -0.024 121.242 121.223 0.072 0.000 2.189 281 L HA -0.267 4.073 4.340 -0.000 0.000 0.214 281 L C 2.418 179.383 176.870 0.158 0.000 1.097 281 L CA 1.296 56.209 54.840 0.122 0.000 0.764 281 L CB -0.427 41.650 42.059 0.030 0.000 0.900 281 L HN 0.249 nan 8.230 nan 0.000 0.436 282 K N -0.114 120.361 120.400 0.125 0.000 2.439 282 K HA -0.103 4.217 4.320 -0.000 0.000 0.197 282 K C 1.822 178.460 176.600 0.062 0.000 1.041 282 K CA 0.693 57.049 56.287 0.115 0.000 0.970 282 K CB 0.072 32.620 32.500 0.081 0.000 0.773 282 K HN 0.318 nan 8.250 nan 0.000 0.479 283 K N -0.444 119.951 120.400 -0.009 0.000 2.262 283 K HA 0.045 4.365 4.320 -0.000 0.000 0.200 283 K C 1.381 177.870 176.600 -0.186 0.000 1.049 283 K CA 0.708 56.913 56.287 -0.135 0.000 0.979 283 K CB 0.166 32.506 32.500 -0.268 0.000 0.773 283 K HN -0.008 nan 8.250 nan 0.000 0.474 284 F N 0.719 120.674 119.950 0.009 0.000 2.243 284 F HA 0.103 4.630 4.527 -0.000 0.000 0.287 284 F C 1.121 176.867 175.800 -0.090 0.000 1.067 284 F CA 0.391 58.375 58.000 -0.027 0.000 1.304 284 F CB -0.009 38.932 39.000 -0.097 0.000 1.087 284 F HN -0.206 nan 8.300 nan 0.000 0.513 285 L N 1.840 123.067 121.223 0.007 0.000 2.727 285 L HA 0.192 4.532 4.340 -0.000 0.000 0.237 285 L C -0.863 176.133 176.870 0.209 0.000 1.370 285 L CA -0.154 54.535 54.840 -0.252 0.000 1.248 285 L CB -0.997 40.829 42.059 -0.388 0.000 1.556 285 L HN 0.030 nan 8.230 nan 0.000 0.420 286 I N 0.205 120.972 120.570 0.327 0.000 2.325 286 I HA 0.047 4.216 4.170 -0.000 0.000 0.291 286 I C 1.308 177.692 176.117 0.445 0.000 1.019 286 I CA -0.100 61.399 61.300 0.331 0.000 1.302 286 I CB 1.490 39.616 38.000 0.210 0.000 1.401 286 I HN 0.309 nan 8.210 nan 0.000 0.485 287 L N 4.499 125.935 121.223 0.355 0.000 1.997 287 L HA -0.239 4.101 4.340 -0.000 0.000 0.216 287 L C 1.331 178.256 176.870 0.092 0.000 1.074 287 L CA 1.552 56.507 54.840 0.190 0.000 0.763 287 L CB -0.387 41.744 42.059 0.120 0.000 0.890 287 L HN 0.689 nan 8.230 nan 0.000 0.434 288 N N 0.398 119.155 118.700 0.095 0.000 2.399 288 N HA 0.020 4.760 4.740 -0.000 0.000 0.259 288 N C -1.791 173.759 175.510 0.066 0.000 1.160 288 N CA -1.272 51.812 53.050 0.057 0.000 0.946 288 N CB 1.241 39.758 38.487 0.051 0.000 1.156 288 N HN -0.107 nan 8.380 nan 0.000 0.489 289 P HA -0.262 nan 4.420 nan 0.000 0.218 289 P C 1.320 178.647 177.300 0.044 0.000 1.154 289 P CA 1.464 64.586 63.100 0.035 0.000 0.872 289 P CB 0.092 31.786 31.700 -0.010 0.000 0.790 290 S N -0.745 114.975 115.700 0.034 0.000 2.419 290 S HA -0.127 4.343 4.470 -0.000 0.000 0.233 290 S C 1.554 176.180 174.600 0.043 0.000 1.016 290 S CA 1.063 59.283 58.200 0.033 0.000 0.974 290 S CB -0.911 62.304 63.200 0.025 0.000 0.786 290 S HN 0.218 nan 8.310 nan 0.000 0.492 291 K N 0.965 121.396 120.400 0.053 0.000 2.437 291 K HA 0.194 4.514 4.320 -0.000 0.000 0.198 291 K C -0.030 176.610 176.600 0.065 0.000 1.024 291 K CA -0.077 56.243 56.287 0.055 0.000 1.148 291 K CB 0.215 32.750 32.500 0.058 0.000 0.860 291 K HN 0.360 nan 8.250 nan 0.000 0.515 292 R N 0.971 121.517 120.500 0.078 0.000 2.254 292 R HA 0.178 4.518 4.340 -0.000 0.000 0.318 292 R C 0.513 176.843 176.300 0.050 0.000 1.031 292 R CA -0.435 55.716 56.100 0.085 0.000 0.905 292 R CB 1.215 31.601 30.300 0.144 0.000 1.050 292 R HN 0.058 nan 8.270 nan 0.000 0.456 293 G N 1.533 110.338 108.800 0.009 0.000 2.614 293 G HA2 0.039 3.999 3.960 -0.000 0.000 0.239 293 G HA3 0.039 3.999 3.960 -0.000 0.000 0.239 293 G C 0.368 175.277 174.900 0.015 0.000 1.240 293 G CA -0.413 44.683 45.100 -0.006 0.000 0.842 293 G HN 0.619 nan 8.290 nan 0.000 0.584 294 T N -0.648 113.921 114.554 0.025 0.000 2.860 294 T HA 0.174 4.524 4.350 -0.000 0.000 0.299 294 T C 1.671 176.394 174.700 0.038 0.000 1.045 294 T CA -0.621 61.511 62.100 0.052 0.000 1.071 294 T CB 0.857 69.751 68.868 0.045 0.000 0.985 294 T HN 0.272 nan 8.240 nan 0.000 0.537 295 L N 0.141 121.408 121.223 0.072 0.000 2.291 295 L HA 0.020 4.360 4.340 -0.000 0.000 0.214 295 L C 2.939 179.821 176.870 0.019 0.000 1.120 295 L CA 1.189 56.052 54.840 0.039 0.000 0.799 295 L CB -0.628 41.443 42.059 0.020 0.000 0.925 295 L HN 0.873 nan 8.230 nan 0.000 0.446 296 E N 0.445 120.659 120.200 0.024 0.000 2.110 296 E HA -0.249 4.101 4.350 -0.000 0.000 0.193 296 E C 2.119 178.729 176.600 0.016 0.000 0.988 296 E CA 1.176 57.588 56.400 0.021 0.000 0.804 296 E CB 0.134 29.847 29.700 0.023 0.000 0.745 296 E HN 0.560 nan 8.360 nan 0.000 0.458 297 Q N -0.164 119.642 119.800 0.009 0.000 2.187 297 Q HA -0.042 4.298 4.340 -0.000 0.000 0.199 297 Q C 2.156 178.150 176.000 -0.010 0.000 0.957 297 Q CA 0.883 56.687 55.803 0.002 0.000 0.857 297 Q CB 0.144 28.880 28.738 -0.002 0.000 0.929 297 Q HN 0.377 nan 8.270 nan 0.000 0.453 298 I N 0.192 120.744 120.570 -0.030 0.000 2.617 298 I HA -0.178 3.992 4.170 -0.000 0.000 0.256 298 I C 1.987 178.120 176.117 0.027 0.000 1.167 298 I CA 0.684 61.950 61.300 -0.056 0.000 1.469 298 I CB -0.017 37.875 38.000 -0.179 0.000 1.098 298 I HN 0.274 nan 8.210 nan 0.000 0.436 299 M N 0.212 119.833 119.600 0.036 0.000 2.346 299 M HA -0.198 4.282 4.480 -0.000 0.000 0.263 299 M C 1.612 177.947 176.300 0.058 0.000 1.064 299 M CA 1.626 56.958 55.300 0.054 0.000 1.083 299 M CB -0.286 32.335 32.600 0.034 0.000 1.399 299 M HN 0.069 nan 8.290 nan 0.000 0.435 300 K N 0.085 120.512 120.400 0.046 0.000 2.444 300 K HA 0.020 4.340 4.320 -0.000 0.000 0.193 300 K C 0.090 176.727 176.600 0.061 0.000 1.024 300 K CA -0.028 56.286 56.287 0.045 0.000 1.077 300 K CB -0.217 32.302 32.500 0.031 0.000 0.833 300 K HN 0.301 nan 8.250 nan 0.000 0.517 301 D N 0.481 120.932 120.400 0.084 0.000 2.382 301 D HA -0.026 4.614 4.640 -0.000 0.000 0.240 301 D C 1.192 177.577 176.300 0.141 0.000 1.146 301 D CA -0.121 53.947 54.000 0.112 0.000 0.897 301 D CB 1.036 41.924 40.800 0.147 0.000 1.197 301 D HN -0.076 nan 8.370 nan 0.000 0.432 302 R N 2.399 122.985 120.500 0.143 0.000 2.070 302 R HA -0.129 4.211 4.340 -0.000 0.000 0.233 302 R C 1.857 178.263 176.300 0.176 0.000 1.137 302 R CA 1.511 57.691 56.100 0.134 0.000 0.945 302 R CB -0.508 29.861 30.300 0.115 0.000 0.845 302 R HN 0.793 nan 8.270 nan 0.000 0.430 303 W N 0.836 122.178 121.300 0.071 0.000 2.321 303 W HA -0.276 4.383 4.660 -0.000 0.000 0.306 303 W C 1.813 178.403 176.519 0.118 0.000 1.217 303 W CA 1.637 59.032 57.345 0.083 0.000 1.257 303 W CB -0.114 29.393 29.460 0.079 0.000 1.145 303 W HN 0.129 nan 8.180 nan 0.000 0.509 304 M N 0.268 120.085 119.600 0.362 0.000 2.195 304 M HA -0.212 4.268 4.480 -0.000 0.000 0.260 304 M C 0.914 177.237 176.300 0.038 0.000 1.066 304 M CA 1.662 57.110 55.300 0.246 0.000 1.089 304 M CB -1.354 31.412 32.600 0.276 0.000 1.377 304 M HN 0.108 nan 8.290 nan 0.000 0.411 305 N N -0.366 118.362 118.700 0.046 0.000 2.200 305 N HA 0.101 4.841 4.740 -0.000 0.000 0.224 305 N C -0.389 175.141 175.510 0.034 0.000 1.179 305 N CA 0.006 53.099 53.050 0.071 0.000 0.877 305 N CB 1.257 39.787 38.487 0.071 0.000 1.072 305 N HN 0.079 nan 8.380 nan 0.000 0.519 306 V N 0.925 120.797 119.914 -0.071 0.000 2.557 306 V HA 0.134 4.254 4.120 -0.000 0.000 0.301 306 V C 1.513 177.501 176.094 -0.178 0.000 1.026 306 V CA 1.267 63.493 62.300 -0.123 0.000 1.137 306 V CB 0.339 32.044 31.823 -0.196 0.000 0.917 306 V HN 0.643 nan 8.190 nan 0.000 0.484 307 G N 4.119 112.797 108.800 -0.205 0.000 2.179 307 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.260 307 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.260 307 G C 0.357 174.916 174.900 -0.569 0.000 0.977 307 G CA 0.331 45.206 45.100 -0.375 0.000 0.641 307 G HN 0.861 nan 8.290 nan 0.000 0.533 308 H N -0.411 118.622 119.070 -0.062 0.000 2.637 308 H HA 0.288 4.844 4.556 0.000 0.000 0.245 308 H C 1.444 176.754 175.328 -0.030 0.000 1.190 308 H CA 0.267 56.289 56.048 -0.045 0.000 0.934 308 H CB 0.562 30.296 29.762 -0.047 0.000 1.950 308 H HN 0.424 nan 8.280 nan 0.000 0.614 309 E N 0.963 121.184 120.200 0.035 0.000 2.160 309 E HA -0.152 4.198 4.350 -0.000 0.000 0.195 309 E C 1.532 178.150 176.600 0.029 0.000 0.991 309 E CA 1.586 58.003 56.400 0.028 0.000 0.810 309 E CB 0.128 29.830 29.700 0.003 0.000 0.742 309 E HN 0.544 nan 8.360 nan 0.000 0.466 310 D N -0.664 119.751 120.400 0.026 0.000 2.340 310 D HA -0.065 4.575 4.640 -0.000 0.000 0.220 310 D C 0.271 176.589 176.300 0.031 0.000 1.039 310 D CA 0.361 54.374 54.000 0.021 0.000 0.866 310 D CB 0.174 40.980 40.800 0.010 0.000 0.913 310 D HN 0.003 nan 8.370 nan 0.000 0.523 311 D N 0.632 121.065 120.400 0.055 0.000 2.819 311 D HA 0.034 4.674 4.640 -0.000 0.000 0.326 311 D C -0.490 175.833 176.300 0.038 0.000 1.408 311 D CA -0.495 53.536 54.000 0.051 0.000 0.811 311 D CB -0.100 40.754 40.800 0.091 0.000 1.148 311 D HN 0.189 nan 8.370 nan 0.000 0.457 312 E N 0.724 120.945 120.200 0.035 0.000 2.608 312 E HA -0.090 4.260 4.350 -0.000 0.000 0.259 312 E C -0.161 176.442 176.600 0.005 0.000 0.951 312 E CA -0.366 56.051 56.400 0.028 0.000 0.945 312 E CB 0.488 30.205 29.700 0.029 0.000 0.916 312 E HN 0.193 nan 8.360 nan 0.000 0.477 313 L N 5.511 126.729 121.223 -0.007 0.000 2.584 313 L HA -0.000 4.340 4.340 -0.000 0.000 0.272 313 L C -0.381 176.495 176.870 0.011 0.000 1.195 313 L CA 1.132 55.964 54.840 -0.012 0.000 0.920 313 L CB -0.073 41.979 42.059 -0.013 0.000 1.173 313 L HN 0.516 nan 8.230 nan 0.000 0.489 314 K N 4.279 124.688 120.400 0.016 0.000 2.444 314 K HA 0.708 5.028 4.320 -0.000 0.000 0.252 314 K C -2.739 173.890 176.600 0.048 0.000 0.993 314 K CA -2.185 54.117 56.287 0.026 0.000 0.847 314 K CB 0.510 33.020 32.500 0.016 0.000 1.340 314 K HN 0.182 nan 8.250 nan 0.000 0.446 315 P HA -0.142 nan 4.420 nan 0.000 0.263 315 P C -1.145 176.230 177.300 0.125 0.000 1.175 315 P CA 0.221 63.377 63.100 0.094 0.000 0.761 315 P CB 0.021 31.764 31.700 0.073 0.000 0.794 316 Y N 4.310 124.632 120.300 0.037 0.000 2.497 316 Y HA 0.263 4.813 4.550 -0.000 0.000 0.334 316 Y C 0.178 176.072 175.900 -0.010 0.000 1.199 316 Y CA -0.251 57.836 58.100 -0.022 0.000 1.425 316 Y CB 0.538 38.967 38.460 -0.053 0.000 1.291 316 Y HN 0.211 nan 8.280 nan 0.000 0.562 317 V N 4.250 123.835 119.914 -0.548 0.000 2.394 317 V HA 0.413 4.533 4.120 -0.000 0.000 0.282 317 V C -0.321 175.310 176.094 -0.771 0.000 1.031 317 V CA -1.090 60.950 62.300 -0.433 0.000 0.881 317 V CB 1.363 33.032 31.823 -0.257 0.000 0.982 317 V HN 0.884 nan 8.190 nan 0.000 0.451 318 E N 6.313 126.326 120.200 -0.311 0.000 2.417 318 E HA 0.309 4.659 4.350 -0.000 0.000 0.261 318 E C -2.082 174.412 176.600 -0.177 0.000 1.000 318 E CA -1.200 55.106 56.400 -0.157 0.000 0.919 318 E CB 0.682 30.466 29.700 0.141 0.000 0.955 318 E HN 0.787 nan 8.360 nan 0.000 0.455 319 P HA 0.012 nan 4.420 nan 0.000 0.274 319 P C -0.578 176.713 177.300 -0.015 0.000 1.260 319 P CA -0.190 62.850 63.100 -0.101 0.000 0.793 319 P CB 0.461 32.126 31.700 -0.059 0.000 1.048 320 L N 0.934 122.157 121.223 0.001 0.000 2.426 320 L HA 0.229 4.569 4.340 -0.000 0.000 0.271 320 L C -1.716 175.212 176.870 0.097 0.000 1.169 320 L CA -1.735 53.133 54.840 0.047 0.000 0.836 320 L CB -0.562 41.521 42.059 0.040 0.000 1.112 320 L HN 0.296 nan 8.230 nan 0.000 0.465 321 P HA -0.021 nan 4.420 nan 0.000 0.264 321 P C -1.063 176.430 177.300 0.322 0.000 1.183 321 P CA -0.026 63.203 63.100 0.216 0.000 0.763 321 P CB 0.331 32.142 31.700 0.184 0.000 0.807 322 D N 2.182 122.749 120.400 0.278 0.000 2.427 322 D HA 0.211 4.851 4.640 -0.000 0.000 0.226 322 D C -0.368 176.122 176.300 0.318 0.000 1.076 322 D CA -0.618 53.532 54.000 0.249 0.000 0.849 322 D CB 0.043 40.972 40.800 0.216 0.000 1.052 322 D HN 0.533 nan 8.370 nan 0.000 0.515 323 Y N 1.176 121.489 120.300 0.021 0.000 2.861 323 Y HA 0.404 4.954 4.550 -0.000 0.000 0.284 323 Y C 0.476 176.296 175.900 -0.133 0.000 1.006 323 Y CA -0.587 57.385 58.100 -0.212 0.000 1.245 323 Y CB 0.305 38.645 38.460 -0.200 0.000 1.415 323 Y HN 0.146 nan 8.280 nan 0.000 0.586 324 K N 1.108 121.304 120.400 -0.339 0.000 2.501 324 K HA 0.079 4.399 4.320 -0.000 0.000 0.204 324 K C -0.528 176.047 176.600 -0.042 0.000 1.067 324 K CA -0.136 56.013 56.287 -0.230 0.000 1.060 324 K CB 0.514 32.761 32.500 -0.423 0.000 0.873 324 K HN 0.117 nan 8.250 nan 0.000 0.540 325 D N 2.393 122.845 120.400 0.086 0.000 2.451 325 D HA -0.021 4.619 4.640 -0.000 0.000 0.254 325 D C -1.735 174.592 176.300 0.045 0.000 1.204 325 D CA -1.523 52.502 54.000 0.041 0.000 0.896 325 D CB 1.343 42.147 40.800 0.007 0.000 1.136 325 D HN -0.038 nan 8.370 nan 0.000 0.499 326 P HA -0.150 nan 4.420 nan 0.000 0.214 326 P C 1.456 178.762 177.300 0.009 0.000 1.162 326 P CA 0.940 64.046 63.100 0.011 0.000 0.879 326 P CB 0.083 31.780 31.700 -0.005 0.000 0.786 327 R N 0.216 120.709 120.500 -0.012 0.000 2.112 327 R HA -0.185 4.155 4.340 -0.000 0.000 0.242 327 R C 2.312 178.597 176.300 -0.025 0.000 1.137 327 R CA 1.818 57.905 56.100 -0.020 0.000 0.944 327 R CB -0.379 29.901 30.300 -0.034 0.000 0.857 327 R HN 0.062 nan 8.270 nan 0.000 0.435 328 R N -0.761 119.705 120.500 -0.058 0.000 2.075 328 R HA -0.056 4.284 4.340 -0.000 0.000 0.232 328 R C 2.310 178.615 176.300 0.009 0.000 1.126 328 R CA 1.928 57.971 56.100 -0.095 0.000 0.963 328 R CB -0.312 29.797 30.300 -0.318 0.000 0.858 328 R HN 0.314 nan 8.270 nan 0.000 0.435 329 T N 1.182 115.786 114.554 0.083 0.000 2.759 329 T HA -0.141 4.208 4.350 -0.000 0.000 0.269 329 T C 1.465 176.210 174.700 0.075 0.000 1.042 329 T CA 1.208 63.378 62.100 0.116 0.000 1.140 329 T CB -0.080 68.850 68.868 0.103 0.000 0.864 329 T HN 0.253 nan 8.240 nan 0.000 0.455 330 E N 1.187 121.415 120.200 0.047 0.000 2.001 330 E HA -0.025 4.325 4.350 -0.000 0.000 0.195 330 E C 2.411 179.039 176.600 0.046 0.000 1.002 330 E CA 0.784 57.207 56.400 0.038 0.000 0.819 330 E CB -0.793 28.919 29.700 0.019 0.000 0.769 330 E HN 0.410 nan 8.360 nan 0.000 0.454 331 L N 0.351 121.594 121.223 0.034 0.000 2.103 331 L HA -0.263 4.077 4.340 -0.000 0.000 0.215 331 L C 2.723 179.641 176.870 0.081 0.000 1.080 331 L CA 1.350 56.213 54.840 0.039 0.000 0.764 331 L CB -0.335 41.734 42.059 0.017 0.000 0.890 331 L HN 0.195 nan 8.230 nan 0.000 0.435 332 M N -1.817 117.852 119.600 0.114 0.000 2.156 332 M HA -0.162 4.318 4.480 -0.000 0.000 0.264 332 M C 2.270 178.724 176.300 0.257 0.000 1.067 332 M CA 1.105 56.545 55.300 0.232 0.000 1.131 332 M CB -0.185 32.517 32.600 0.171 0.000 1.368 332 M HN 0.068 nan 8.290 nan 0.000 0.416 333 V N 0.571 120.579 119.914 0.157 0.000 2.231 333 V HA -0.261 3.859 4.120 -0.000 0.000 0.248 333 V C 1.906 178.044 176.094 0.074 0.000 1.054 333 V CA 2.229 64.599 62.300 0.116 0.000 1.015 333 V CB -0.941 30.927 31.823 0.076 0.000 0.638 333 V HN 0.587 nan 8.190 nan 0.000 0.444 334 S N -1.347 114.386 115.700 0.055 0.000 3.054 334 S HA 0.131 4.601 4.470 -0.000 0.000 0.243 334 S C 0.961 175.571 174.600 0.016 0.000 1.013 334 S CA 0.634 58.850 58.200 0.026 0.000 1.119 334 S CB -0.328 62.884 63.200 0.020 0.000 0.838 334 S HN 0.568 nan 8.310 nan 0.000 0.505 335 M N -0.569 119.040 119.600 0.015 0.000 2.312 335 M HA 0.331 4.811 4.480 -0.000 0.000 0.260 335 M C 1.544 177.756 176.300 -0.147 0.000 1.253 335 M CA 0.740 56.013 55.300 -0.046 0.000 1.114 335 M CB 1.075 33.679 32.600 0.006 0.000 1.660 335 M HN 0.582 nan 8.290 nan 0.000 0.581 336 G N -0.445 108.272 108.800 -0.138 0.000 2.902 336 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.215 336 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.215 336 G C -0.574 174.231 174.900 -0.158 0.000 0.976 336 G CA -0.697 44.297 45.100 -0.177 0.000 0.794 336 G HN 0.230 nan 8.290 nan 0.000 0.557 337 Y N 2.860 123.167 120.300 0.012 0.000 2.442 337 Y HA 0.458 5.008 4.550 0.000 0.000 0.330 337 Y C 1.494 177.405 175.900 0.018 0.000 1.129 337 Y CA 0.401 58.512 58.100 0.019 0.000 1.365 337 Y CB 0.819 39.298 38.460 0.031 0.000 1.233 337 Y HN 0.173 nan 8.280 nan 0.000 0.529 338 T N 0.922 115.580 114.554 0.172 0.000 2.918 338 T HA 0.180 4.530 4.350 -0.000 0.000 0.302 338 T C 1.180 175.938 174.700 0.097 0.000 1.045 338 T CA -0.731 61.430 62.100 0.102 0.000 1.114 338 T CB 0.790 69.701 68.868 0.071 0.000 0.965 338 T HN 0.777 nan 8.240 nan 0.000 0.540 339 R N 0.838 121.378 120.500 0.068 0.000 2.249 339 R HA -0.070 4.270 4.340 -0.000 0.000 0.230 339 R C 2.068 178.392 176.300 0.041 0.000 1.121 339 R CA 1.396 57.529 56.100 0.054 0.000 0.997 339 R CB 0.033 30.358 30.300 0.041 0.000 0.867 339 R HN 0.856 nan 8.270 nan 0.000 0.465 340 E N 0.865 121.089 120.200 0.040 0.000 2.485 340 E HA -0.092 4.258 4.350 -0.000 0.000 0.213 340 E C 1.346 177.960 176.600 0.024 0.000 0.923 340 E CA 0.516 56.932 56.400 0.027 0.000 1.054 340 E CB 0.218 29.933 29.700 0.024 0.000 1.077 340 E HN 0.506 nan 8.360 nan 0.000 0.509 341 E N 1.410 121.634 120.200 0.039 0.000 2.107 341 E HA -0.096 4.254 4.350 -0.000 0.000 0.191 341 E C 2.259 178.860 176.600 0.003 0.000 0.982 341 E CA 0.864 57.286 56.400 0.037 0.000 0.809 341 E CB -0.552 29.194 29.700 0.078 0.000 0.756 341 E HN 0.210 nan 8.360 nan 0.000 0.459 342 I N 1.047 121.615 120.570 -0.004 0.000 2.087 342 I HA -0.342 3.828 4.170 -0.000 0.000 0.240 342 I C 2.848 178.920 176.117 -0.075 0.000 1.054 342 I CA 1.852 63.112 61.300 -0.067 0.000 1.311 342 I CB -0.499 37.483 38.000 -0.030 0.000 1.024 342 I HN 0.217 nan 8.210 nan 0.000 0.402 343 Q N 1.014 120.796 119.800 -0.029 0.000 2.077 343 Q HA -0.247 4.093 4.340 -0.000 0.000 0.206 343 Q C 1.740 177.722 176.000 -0.031 0.000 0.989 343 Q CA 2.121 57.914 55.803 -0.015 0.000 0.853 343 Q CB -0.199 28.545 28.738 0.010 0.000 0.907 343 Q HN 0.460 nan 8.270 nan 0.000 0.418 344 D N -1.165 119.219 120.400 -0.026 0.000 2.084 344 D HA -0.079 4.561 4.640 -0.000 0.000 0.196 344 D C 1.989 178.260 176.300 -0.048 0.000 0.985 344 D CA 1.472 55.455 54.000 -0.028 0.000 0.826 344 D CB -0.457 40.338 40.800 -0.008 0.000 0.978 344 D HN 0.163 nan 8.370 nan 0.000 0.456 345 S N 0.786 116.453 115.700 -0.055 0.000 2.372 345 S HA -0.173 4.297 4.470 -0.000 0.000 0.227 345 S C 2.217 176.743 174.600 -0.124 0.000 1.044 345 S CA 0.927 59.081 58.200 -0.076 0.000 1.050 345 S CB -0.417 62.727 63.200 -0.093 0.000 0.901 345 S HN 0.238 nan 8.310 nan 0.000 0.447 346 L N 0.642 121.768 121.223 -0.162 0.000 2.034 346 L HA -0.019 4.321 4.340 -0.000 0.000 0.203 346 L C 2.460 179.215 176.870 -0.191 0.000 1.074 346 L CA 0.742 55.457 54.840 -0.209 0.000 0.748 346 L CB -0.794 41.101 42.059 -0.272 0.000 0.905 346 L HN 0.168 nan 8.230 nan 0.000 0.439 347 V N 0.552 120.367 119.914 -0.165 0.000 2.324 347 V HA -0.270 3.850 4.120 -0.000 0.000 0.250 347 V C 2.240 178.232 176.094 -0.171 0.000 1.060 347 V CA 2.135 64.303 62.300 -0.221 0.000 1.042 347 V CB -1.072 30.677 31.823 -0.124 0.000 0.650 347 V HN 0.616 nan 8.190 nan 0.000 0.450 348 G N -1.557 107.179 108.800 -0.106 0.000 3.088 348 G HA2 0.018 3.978 3.960 -0.000 0.000 0.212 348 G HA3 0.018 3.978 3.960 -0.000 0.000 0.212 348 G C 0.482 175.357 174.900 -0.040 0.000 1.173 348 G CA -0.092 44.971 45.100 -0.062 0.000 0.779 348 G HN 0.458 nan 8.290 nan 0.000 0.540 349 Q N -0.898 118.854 119.800 -0.081 0.000 2.443 349 Q HA -0.209 4.131 4.340 -0.000 0.000 0.337 349 Q C 1.432 177.448 176.000 0.027 0.000 1.401 349 Q CA 0.650 56.415 55.803 -0.063 0.000 0.943 349 Q CB -0.951 27.801 28.738 0.023 0.000 1.177 349 Q HN 0.538 nan 8.270 nan 0.000 0.394 350 R N -0.638 119.847 120.500 -0.026 0.000 2.127 350 R HA -0.010 4.330 4.340 -0.000 0.000 0.217 350 R C 0.241 176.664 176.300 0.204 0.000 1.074 350 R CA 1.225 57.370 56.100 0.075 0.000 0.991 350 R CB 0.163 30.478 30.300 0.025 0.000 0.895 350 R HN 0.479 nan 8.270 nan 0.000 0.450 351 Y N -0.005 120.331 120.300 0.059 0.000 3.689 351 Y HA -0.347 4.203 4.550 -0.000 0.000 0.221 351 Y C -0.039 175.918 175.900 0.095 0.000 1.247 351 Y CA 0.438 58.590 58.100 0.087 0.000 1.671 351 Y CB -2.419 36.093 38.460 0.088 0.000 1.521 351 Y HN 0.374 nan 8.280 nan 0.000 0.632 352 N N 0.469 119.256 118.700 0.146 0.000 2.547 352 N HA 0.205 4.945 4.740 -0.000 0.000 0.301 352 N C 1.200 176.793 175.510 0.139 0.000 1.328 352 N CA 0.248 53.382 53.050 0.140 0.000 0.932 352 N CB -0.037 38.510 38.487 0.101 0.000 1.104 352 N HN 0.392 nan 8.380 nan 0.000 0.548 353 E N -0.889 119.398 120.200 0.144 0.000 2.285 353 E HA -0.005 4.345 4.350 -0.000 0.000 0.194 353 E C 1.417 178.072 176.600 0.091 0.000 0.997 353 E CA 0.615 57.118 56.400 0.171 0.000 0.845 353 E CB -0.302 29.521 29.700 0.205 0.000 0.782 353 E HN 0.269 nan 8.360 nan 0.000 0.491 354 V N 1.333 121.246 119.914 -0.002 0.000 2.323 354 V HA -0.230 3.890 4.120 -0.000 0.000 0.244 354 V C 2.524 178.507 176.094 -0.186 0.000 1.041 354 V CA 2.003 64.153 62.300 -0.251 0.000 1.025 354 V CB -0.503 31.190 31.823 -0.216 0.000 0.656 354 V HN 0.304 nan 8.190 nan 0.000 0.451 355 M N 0.383 119.924 119.600 -0.099 0.000 2.159 355 M HA -0.120 4.360 4.480 -0.000 0.000 0.263 355 M C 2.115 178.399 176.300 -0.025 0.000 1.063 355 M CA 1.976 57.219 55.300 -0.095 0.000 1.110 355 M CB -0.281 32.211 32.600 -0.180 0.000 1.374 355 M HN 0.335 nan 8.290 nan 0.000 0.411 356 A N -0.182 122.634 122.820 -0.007 0.000 1.858 356 A HA -0.166 4.153 4.320 -0.000 0.000 0.216 356 A C 2.097 179.556 177.584 -0.209 0.000 1.190 356 A CA 2.392 54.404 52.037 -0.041 0.000 0.617 356 A CB -1.413 17.623 19.000 0.060 0.000 0.827 356 A HN 0.557 nan 8.150 nan 0.000 0.443 357 T N -1.502 112.959 114.554 -0.155 0.000 2.684 357 T HA -0.206 4.144 4.350 -0.000 0.000 0.267 357 T C 1.754 176.396 174.700 -0.097 0.000 1.036 357 T CA 1.756 63.783 62.100 -0.121 0.000 1.148 357 T CB -0.509 68.381 68.868 0.035 0.000 0.863 357 T HN 0.525 nan 8.240 nan 0.000 0.436 358 Y N 1.796 121.987 120.300 -0.181 0.000 2.053 358 Y HA -0.188 4.362 4.550 -0.000 0.000 0.277 358 Y C 2.111 177.965 175.900 -0.077 0.000 1.159 358 Y CA 1.436 59.463 58.100 -0.121 0.000 1.125 358 Y CB -0.483 37.907 38.460 -0.116 0.000 0.969 358 Y HN 0.120 nan 8.280 nan 0.000 0.492 359 L N -0.572 120.698 121.223 0.077 0.000 2.141 359 L HA -0.227 4.113 4.340 -0.000 0.000 0.209 359 L C 2.410 179.236 176.870 -0.073 0.000 1.094 359 L CA 1.001 55.886 54.840 0.074 0.000 0.763 359 L CB -0.603 41.568 42.059 0.186 0.000 0.908 359 L HN 0.345 nan 8.230 nan 0.000 0.437 360 L N -0.425 120.601 121.223 -0.329 0.000 2.141 360 L HA -0.185 4.155 4.340 -0.000 0.000 0.209 360 L C 2.374 179.160 176.870 -0.140 0.000 1.094 360 L CA 0.923 55.485 54.840 -0.464 0.000 0.763 360 L CB -0.277 41.402 42.059 -0.634 0.000 0.908 360 L HN 0.276 nan 8.230 nan 0.000 0.437 361 L N -0.343 120.808 121.223 -0.120 0.000 2.456 361 L HA -0.081 4.259 4.340 -0.000 0.000 0.224 361 L C 1.997 178.842 176.870 -0.040 0.000 1.148 361 L CA 0.627 55.421 54.840 -0.077 0.000 0.825 361 L CB -0.609 41.373 42.059 -0.128 0.000 0.937 361 L HN 0.249 nan 8.230 nan 0.000 0.450 362 G N -1.741 107.070 108.800 0.019 0.000 3.327 362 G HA2 0.062 4.022 3.960 -0.000 0.000 0.240 362 G HA3 0.062 4.022 3.960 -0.000 0.000 0.240 362 G C -0.229 174.668 174.900 -0.004 0.000 1.222 362 G CA -0.079 45.019 45.100 -0.004 0.000 0.871 362 G HN 0.109 nan 8.290 nan 0.000 0.525 363 Y N 0.000 120.268 120.300 -0.053 0.000 2.660 363 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 363 Y CA 0.000 58.092 58.100 -0.013 0.000 1.940 363 Y CB 0.000 38.462 38.460 0.003 0.000 1.050 363 Y HN 0.000 nan 8.280 nan 0.000 0.758