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 3hcw_1_B DATA FIRST_RESID 56 DATA SEQUENCE TNQTYKIGLV LKGSEEPIRL NPFYINVLLG ISETCNQHGY GTQTTVSNNM DATA SEQUENCE NDLMDEVYKM IKQRMVDAFI LLYSKENDPI KQMLIDESMP FIVIGKPTSD DATA SEQUENCE IDHQFTHIDN DNILASENLT RHVIEQGVDE LIFITEKGNF EVSKDRIQGF DATA SEQUENCE ETVASQFNLD YQIIETSNER EVILNYMQNL HTRLKDPNIK QAIISLDAML DATA SEQUENCE HLAILSVLYE LNIEIPKDVM TATFNDSYLT EIASPPQTCI DIKPRMLGQQ DATA SEQUENCE AGSAILNILK NXXXDVIELV IIDTELKIRK STQRE 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 56 T HA 0.000 nan 4.350 nan 0.000 0.228 56 T C 0.000 174.708 174.700 0.014 0.000 1.109 56 T CA 0.000 62.111 62.100 0.018 0.000 1.349 56 T CB 0.000 68.877 68.868 0.016 0.000 0.612 57 N N 2.174 120.888 118.700 0.025 0.000 2.738 57 N HA -0.129 4.612 4.740 0.001 0.000 0.249 57 N C -0.312 175.206 175.510 0.014 0.000 1.047 57 N CA 0.963 54.027 53.050 0.023 0.000 0.707 57 N CB -0.906 37.588 38.487 0.012 0.000 0.937 57 N HN 0.795 nan 8.380 nan 0.000 0.545 58 Q N -0.719 119.092 119.800 0.019 0.000 2.373 58 Q HA 0.196 4.537 4.340 0.001 0.000 0.255 58 Q C 1.768 177.773 176.000 0.008 0.000 0.980 58 Q CA 0.633 56.399 55.803 -0.063 0.000 0.882 58 Q CB 0.526 29.111 28.738 -0.256 0.000 1.249 58 Q HN 0.476 nan 8.270 nan 0.000 0.438 59 T N -2.091 112.429 114.554 -0.057 0.000 3.054 59 T HA -0.061 4.289 4.350 0.001 0.000 0.259 59 T C 0.087 174.818 174.700 0.051 0.000 1.092 59 T CA 0.016 62.118 62.100 0.002 0.000 1.121 59 T CB -0.124 68.724 68.868 -0.033 0.000 0.912 59 T HN 0.675 nan 8.240 nan 0.000 0.489 60 Y N 1.523 121.708 120.300 -0.192 0.000 3.389 60 Y HA -0.191 4.359 4.550 0.001 0.000 0.213 60 Y C 0.282 176.092 175.900 -0.150 0.000 1.272 60 Y CA 0.372 58.204 58.100 -0.447 0.000 1.444 60 Y CB -2.085 36.022 38.460 -0.587 0.000 1.445 60 Y HN 0.362 nan 8.280 nan 0.000 0.583 61 K N 0.507 120.951 120.400 0.073 0.000 2.469 61 K HA 0.717 5.037 4.320 0.001 0.000 0.254 61 K C -0.840 175.785 176.600 0.040 0.000 0.939 61 K CA -1.078 55.258 56.287 0.082 0.000 0.812 61 K CB 2.146 34.648 32.500 0.004 0.000 1.301 61 K HN -0.092 nan 8.250 nan 0.000 0.433 62 I N 1.619 122.194 120.570 0.009 0.000 2.406 62 I HA 0.273 4.444 4.170 0.001 0.000 0.290 62 I C 0.584 176.618 176.117 -0.139 0.000 0.999 62 I CA -0.631 60.611 61.300 -0.097 0.000 1.124 62 I CB 1.258 39.222 38.000 -0.060 0.000 1.289 62 I HN 0.687 nan 8.210 nan 0.000 0.441 63 G N 7.021 115.633 108.800 -0.314 0.000 2.358 63 G HA2 0.501 4.461 3.960 0.001 0.000 0.273 63 G HA3 0.501 4.461 3.960 0.001 0.000 0.273 63 G C -0.331 174.618 174.900 0.082 0.000 1.215 63 G CA -0.424 44.574 45.100 -0.170 0.000 0.910 63 G HN 0.517 nan 8.290 nan 0.000 0.467 64 L N 3.216 124.497 121.223 0.097 0.000 2.276 64 L HA 0.321 4.662 4.340 0.001 0.000 0.286 64 L C -0.427 176.517 176.870 0.124 0.000 1.024 64 L CA -0.919 53.981 54.840 0.100 0.000 0.826 64 L CB 1.705 43.798 42.059 0.057 0.000 1.211 64 L HN 0.145 nan 8.230 nan 0.000 0.422 65 V N 5.084 125.077 119.914 0.132 0.000 2.328 65 V HA 0.375 4.495 4.120 0.001 0.000 0.278 65 V C 0.164 176.347 176.094 0.148 0.000 1.021 65 V CA -0.393 61.979 62.300 0.120 0.000 0.838 65 V CB 1.420 33.280 31.823 0.063 0.000 0.999 65 V HN 0.477 nan 8.190 nan 0.000 0.447 66 L N 4.843 126.142 121.223 0.125 0.000 2.358 66 L HA 0.518 4.858 4.340 0.001 0.000 0.268 66 L C 1.606 178.532 176.870 0.092 0.000 1.032 66 L CA -0.353 54.542 54.840 0.091 0.000 0.805 66 L CB 1.263 43.260 42.059 -0.103 0.000 1.253 66 L HN 0.648 nan 8.230 nan 0.000 0.452 67 K N -0.083 120.269 120.400 -0.081 0.000 2.217 67 K HA 0.224 4.544 4.320 0.001 0.000 0.202 67 K C 0.487 176.996 176.600 -0.151 0.000 1.051 67 K CA 0.961 57.092 56.287 -0.261 0.000 0.952 67 K CB 0.148 32.357 32.500 -0.485 0.000 0.736 67 K HN 0.677 nan 8.250 nan 0.000 0.453 68 G N 0.071 108.779 108.800 -0.153 0.000 2.600 68 G HA2 0.275 4.236 3.960 0.001 0.000 0.293 68 G HA3 0.275 4.236 3.960 0.001 0.000 0.293 68 G C -0.599 174.233 174.900 -0.113 0.000 1.408 68 G CA -0.140 44.897 45.100 -0.105 0.000 0.782 68 G HN 0.065 nan 8.290 nan 0.000 0.482 69 S N -1.557 114.101 115.700 -0.070 0.000 2.847 69 S HA 0.232 4.702 4.470 0.001 0.000 0.254 69 S C 0.468 175.048 174.600 -0.034 0.000 1.039 69 S CA 0.508 58.675 58.200 -0.055 0.000 1.113 69 S CB -0.171 63.011 63.200 -0.030 0.000 1.092 69 S HN 0.933 nan 8.310 nan 0.000 0.620 70 E N 2.176 122.357 120.200 -0.032 0.000 2.428 70 E HA 0.079 4.429 4.350 0.001 0.000 0.257 70 E C 0.796 177.393 176.600 -0.004 0.000 1.197 70 E CA -0.035 56.357 56.400 -0.014 0.000 0.974 70 E CB 0.244 29.936 29.700 -0.012 0.000 0.976 70 E HN 0.542 nan 8.360 nan 0.000 0.463 71 E N 0.125 120.330 120.200 0.008 0.000 2.204 71 E HA -0.099 4.251 4.350 0.001 0.000 0.194 71 E C -0.931 175.690 176.600 0.035 0.000 0.989 71 E CA 0.381 56.794 56.400 0.021 0.000 0.824 71 E CB -1.082 28.631 29.700 0.021 0.000 0.756 71 E HN 0.406 nan 8.360 nan 0.000 0.477 72 P HA -0.144 nan 4.420 nan 0.000 0.217 72 P C 1.127 178.474 177.300 0.078 0.000 1.148 72 P CA 1.159 64.287 63.100 0.048 0.000 0.828 72 P CB 0.025 31.745 31.700 0.033 0.000 0.783 73 I N -0.719 119.879 120.570 0.046 0.000 2.270 73 I HA -0.113 4.058 4.170 0.001 0.000 0.239 73 I C 2.612 178.785 176.117 0.094 0.000 1.080 73 I CA 0.892 62.218 61.300 0.042 0.000 1.383 73 I CB -0.409 37.507 38.000 -0.140 0.000 1.097 73 I HN -0.157 nan 8.210 nan 0.000 0.420 74 R N 1.517 122.038 120.500 0.034 0.000 2.235 74 R HA -0.024 4.316 4.340 0.001 0.000 0.213 74 R C 1.621 177.972 176.300 0.085 0.000 1.059 74 R CA 1.126 57.256 56.100 0.050 0.000 0.997 74 R CB -0.435 29.874 30.300 0.016 0.000 0.884 74 R HN 0.345 nan 8.270 nan 0.000 0.462 75 L N 0.698 121.974 121.223 0.088 0.000 2.567 75 L HA 0.139 4.480 4.340 0.001 0.000 0.225 75 L C 0.426 177.364 176.870 0.113 0.000 1.119 75 L CA -0.362 54.529 54.840 0.085 0.000 0.871 75 L CB -0.382 41.715 42.059 0.064 0.000 1.036 75 L HN 0.166 nan 8.230 nan 0.000 0.459 76 N N 1.696 120.497 118.700 0.168 0.000 2.431 76 N HA 0.047 4.787 4.740 0.001 0.000 0.265 76 N C -1.783 173.833 175.510 0.177 0.000 1.184 76 N CA -1.503 51.664 53.050 0.194 0.000 0.943 76 N CB 1.474 40.144 38.487 0.306 0.000 1.080 76 N HN -0.122 nan 8.380 nan 0.000 0.477 77 P HA -0.079 nan 4.420 nan 0.000 0.228 77 P C 1.033 178.381 177.300 0.079 0.000 1.151 77 P CA 0.600 63.756 63.100 0.094 0.000 0.770 77 P CB 0.007 31.761 31.700 0.089 0.000 0.786 78 F N -0.340 119.563 119.950 -0.079 0.000 2.060 78 F HA -0.225 4.303 4.527 0.001 0.000 0.295 78 F C 1.954 177.638 175.800 -0.193 0.000 1.120 78 F CA 1.648 59.529 58.000 -0.198 0.000 1.205 78 F CB -0.924 37.846 39.000 -0.383 0.000 0.986 78 F HN -0.163 nan 8.300 nan 0.000 0.470 79 Y N 0.510 120.801 120.300 -0.015 0.000 2.242 79 Y HA -0.149 4.401 4.550 0.001 0.000 0.291 79 Y C 2.397 178.227 175.900 -0.117 0.000 1.137 79 Y CA 1.609 59.633 58.100 -0.126 0.000 1.181 79 Y CB -0.978 37.508 38.460 0.042 0.000 0.989 79 Y HN 0.089 nan 8.280 nan 0.000 0.527 80 I N 0.031 120.654 120.570 0.088 0.000 2.179 80 I HA -0.331 3.839 4.170 0.001 0.000 0.242 80 I C 1.966 178.069 176.117 -0.024 0.000 1.088 80 I CA 1.447 62.770 61.300 0.038 0.000 1.357 80 I CB -0.390 37.638 38.000 0.047 0.000 1.051 80 I HN 0.260 nan 8.210 nan 0.000 0.409 81 N N 0.292 118.951 118.700 -0.068 0.000 2.270 81 N HA -0.073 4.667 4.740 0.001 0.000 0.181 81 N C 1.959 177.382 175.510 -0.145 0.000 1.016 81 N CA 0.961 53.957 53.050 -0.090 0.000 0.870 81 N CB -0.099 38.347 38.487 -0.068 0.000 0.979 81 N HN 0.170 nan 8.380 nan 0.000 0.431 82 V N 1.783 121.533 119.914 -0.272 0.000 2.358 82 V HA -0.151 3.970 4.120 0.001 0.000 0.246 82 V C 2.390 178.410 176.094 -0.123 0.000 1.047 82 V CA 1.155 63.290 62.300 -0.274 0.000 1.035 82 V CB -0.387 31.140 31.823 -0.492 0.000 0.658 82 V HN 0.208 nan 8.190 nan 0.000 0.452 83 L N -0.861 120.317 121.223 -0.075 0.000 2.056 83 L HA -0.156 4.184 4.340 0.001 0.000 0.207 83 L C 2.422 179.282 176.870 -0.018 0.000 1.078 83 L CA 1.162 55.989 54.840 -0.022 0.000 0.749 83 L CB -0.560 41.505 42.059 0.010 0.000 0.901 83 L HN 0.348 nan 8.230 nan 0.000 0.433 84 L N 0.226 121.434 121.223 -0.024 0.000 2.017 84 L HA -0.088 4.253 4.340 0.001 0.000 0.208 84 L C 2.330 179.190 176.870 -0.017 0.000 1.073 84 L CA 2.218 57.049 54.840 -0.016 0.000 0.745 84 L CB -1.155 40.893 42.059 -0.018 0.000 0.894 84 L HN 0.129 nan 8.230 nan 0.000 0.432 85 G N -0.152 108.628 108.800 -0.034 0.000 2.440 85 G HA2 -0.257 3.703 3.960 0.001 0.000 0.218 85 G HA3 -0.257 3.703 3.960 0.001 0.000 0.218 85 G C 1.624 176.513 174.900 -0.019 0.000 1.154 85 G CA 1.267 46.350 45.100 -0.029 0.000 0.767 85 G HN 0.499 nan 8.290 nan 0.000 0.552 86 I N 1.651 122.206 120.570 -0.024 0.000 2.142 86 I HA -0.216 3.955 4.170 0.001 0.000 0.240 86 I C 3.252 179.371 176.117 0.003 0.000 1.078 86 I CA 1.632 62.922 61.300 -0.016 0.000 1.343 86 I CB -0.346 37.645 38.000 -0.015 0.000 1.046 86 I HN 0.361 nan 8.210 nan 0.000 0.405 87 S N 0.235 115.941 115.700 0.010 0.000 2.356 87 S HA -0.258 4.212 4.470 0.001 0.000 0.223 87 S C 1.920 176.542 174.600 0.037 0.000 1.032 87 S CA 1.356 59.572 58.200 0.026 0.000 1.005 87 S CB -0.653 62.560 63.200 0.021 0.000 0.867 87 S HN 0.454 nan 8.310 nan 0.000 0.449 88 E N 0.905 121.121 120.200 0.026 0.000 2.086 88 E HA -0.190 4.161 4.350 0.001 0.000 0.205 88 E C 1.931 178.566 176.600 0.058 0.000 1.027 88 E CA 2.023 58.443 56.400 0.032 0.000 0.830 88 E CB -0.389 29.322 29.700 0.018 0.000 0.751 88 E HN 0.686 nan 8.360 nan 0.000 0.456 89 T N -0.526 114.064 114.554 0.060 0.000 2.904 89 T HA -0.104 4.246 4.350 0.001 0.000 0.267 89 T C 1.899 176.689 174.700 0.150 0.000 1.059 89 T CA 0.926 63.085 62.100 0.099 0.000 1.137 89 T CB -0.177 68.712 68.868 0.035 0.000 0.879 89 T HN 0.311 nan 8.240 nan 0.000 0.467 90 C N 1.767 121.125 119.300 0.096 0.000 2.486 90 C HA 0.034 4.495 4.460 0.001 0.000 0.279 90 C C 2.559 177.671 174.990 0.203 0.000 1.302 90 C CA 0.280 59.375 59.018 0.128 0.000 1.720 90 C CB -1.235 26.558 27.740 0.087 0.000 2.030 90 C HN 0.646 nan 8.230 nan 0.000 0.490 91 N N 0.237 119.018 118.700 0.135 0.000 2.459 91 N HA -0.160 4.581 4.740 0.001 0.000 0.181 91 N C 1.729 177.288 175.510 0.082 0.000 1.046 91 N CA 0.385 53.496 53.050 0.103 0.000 0.904 91 N CB -0.142 38.381 38.487 0.059 0.000 0.964 91 N HN 0.575 nan 8.380 nan 0.000 0.444 92 Q N 0.322 120.180 119.800 0.098 0.000 2.119 92 Q HA -0.082 4.258 4.340 0.001 0.000 0.201 92 Q C 0.435 176.365 176.000 -0.116 0.000 0.972 92 Q CA 1.356 57.154 55.803 -0.008 0.000 0.847 92 Q CB 0.217 28.971 28.738 0.027 0.000 0.903 92 Q HN 0.474 nan 8.270 nan 0.000 0.433 93 H N -2.085 117.047 119.070 0.104 0.000 2.487 93 H HA 0.371 4.927 4.556 0.001 0.000 0.290 93 H C 0.669 176.141 175.328 0.239 0.000 1.081 93 H CA 0.422 56.565 56.048 0.158 0.000 1.116 93 H CB 0.873 30.734 29.762 0.165 0.000 1.560 93 H HN 0.402 nan 8.280 nan 0.000 0.548 94 G N -0.218 108.709 108.800 0.211 0.000 2.284 94 G HA2 -0.350 3.610 3.960 0.001 0.000 0.247 94 G HA3 -0.350 3.610 3.960 0.001 0.000 0.247 94 G C -0.055 174.915 174.900 0.116 0.000 1.012 94 G CA -0.210 44.949 45.100 0.098 0.000 0.618 94 G HN 0.345 nan 8.290 nan 0.000 0.521 95 Y N 1.990 122.383 120.300 0.155 0.000 2.511 95 Y HA 0.448 4.998 4.550 0.001 0.000 0.332 95 Y C 1.487 177.434 175.900 0.077 0.000 1.177 95 Y CA 0.832 59.019 58.100 0.146 0.000 1.422 95 Y CB 0.938 39.464 38.460 0.109 0.000 1.271 95 Y HN 0.350 nan 8.280 nan 0.000 0.550 96 G N 0.923 109.831 108.800 0.180 0.000 2.537 96 G HA2 0.599 4.559 3.960 0.001 0.000 0.297 96 G HA3 0.599 4.559 3.960 0.001 0.000 0.297 96 G C -0.740 174.219 174.900 0.099 0.000 1.310 96 G CA -0.594 44.570 45.100 0.107 0.000 1.027 96 G HN 0.617 nan 8.290 nan 0.000 0.505 97 T N -2.778 111.809 114.554 0.055 0.000 2.906 97 T HA 0.665 5.016 4.350 0.001 0.000 0.295 97 T C -0.877 173.833 174.700 0.017 0.000 1.075 97 T CA -0.764 61.355 62.100 0.032 0.000 1.005 97 T CB 2.291 71.176 68.868 0.029 0.000 1.136 97 T HN 0.508 nan 8.240 nan 0.000 0.498 98 Q N 1.132 120.935 119.800 0.005 0.000 2.294 98 Q HA 0.398 4.738 4.340 0.001 0.000 0.264 98 Q C -1.302 174.717 176.000 0.031 0.000 0.992 98 Q CA -0.496 55.315 55.803 0.012 0.000 0.747 98 Q CB 1.666 30.404 28.738 -0.000 0.000 1.262 98 Q HN 0.855 nan 8.270 nan 0.000 0.452 99 T N 2.670 117.245 114.554 0.035 0.000 2.806 99 T HA 0.233 4.584 4.350 0.001 0.000 0.290 99 T C 0.297 175.026 174.700 0.048 0.000 0.966 99 T CA -0.360 61.766 62.100 0.043 0.000 1.060 99 T CB 0.921 69.807 68.868 0.031 0.000 0.927 99 T HN 0.668 nan 8.240 nan 0.000 0.485 100 T N 0.058 114.649 114.554 0.062 0.000 2.926 100 T HA 0.221 4.572 4.350 0.001 0.000 0.307 100 T C 1.117 175.835 174.700 0.030 0.000 1.059 100 T CA -0.723 61.411 62.100 0.057 0.000 1.122 100 T CB 0.478 69.387 68.868 0.068 0.000 0.972 100 T HN 0.348 nan 8.240 nan 0.000 0.545 101 V N -0.012 119.917 119.914 0.026 0.000 3.605 101 V HA 0.200 4.321 4.120 0.001 0.000 0.284 101 V C 1.134 177.232 176.094 0.006 0.000 1.386 101 V CA -0.497 61.810 62.300 0.013 0.000 1.053 101 V CB -0.400 31.432 31.823 0.014 0.000 0.857 101 V HN 0.883 nan 8.190 nan 0.000 0.436 102 S N 2.113 117.819 115.700 0.010 0.000 2.579 102 S HA 0.189 4.660 4.470 0.001 0.000 0.275 102 S C 1.072 175.667 174.600 -0.010 0.000 1.345 102 S CA 0.058 58.261 58.200 0.004 0.000 1.031 102 S CB 1.018 64.224 63.200 0.010 0.000 0.892 102 S HN 0.455 nan 8.310 nan 0.000 0.529 103 N N 1.376 120.069 118.700 -0.012 0.000 2.482 103 N HA 0.042 4.783 4.740 0.001 0.000 0.179 103 N C -0.015 175.481 175.510 -0.023 0.000 1.039 103 N CA 0.269 53.306 53.050 -0.021 0.000 0.884 103 N CB 0.138 38.616 38.487 -0.016 0.000 1.113 103 N HN 0.779 nan 8.380 nan 0.000 0.440 104 N N -0.186 118.505 118.700 -0.015 0.000 2.485 104 N HA 0.054 4.795 4.740 0.001 0.000 0.280 104 N C 0.804 176.306 175.510 -0.013 0.000 1.205 104 N CA -0.459 52.582 53.050 -0.015 0.000 0.959 104 N CB 0.945 39.426 38.487 -0.011 0.000 1.206 104 N HN -0.189 nan 8.380 nan 0.000 0.545 105 M N 0.636 120.227 119.600 -0.015 0.000 2.213 105 M HA -0.101 4.379 4.480 0.001 0.000 0.263 105 M C 1.660 177.952 176.300 -0.012 0.000 1.062 105 M CA 1.123 56.416 55.300 -0.011 0.000 1.105 105 M CB -1.461 31.130 32.600 -0.015 0.000 1.385 105 M HN 0.671 nan 8.290 nan 0.000 0.417 106 N N 0.332 119.023 118.700 -0.014 0.000 2.106 106 N HA -0.175 4.565 4.740 0.001 0.000 0.188 106 N C 0.963 176.465 175.510 -0.012 0.000 1.029 106 N CA 1.430 54.469 53.050 -0.017 0.000 0.848 106 N CB 0.059 38.536 38.487 -0.018 0.000 1.007 106 N HN 0.266 nan 8.380 nan 0.000 0.423 107 D N 0.799 121.195 120.400 -0.006 0.000 2.183 107 D HA -0.101 4.539 4.640 0.001 0.000 0.203 107 D C 1.941 178.246 176.300 0.009 0.000 0.969 107 D CA 0.242 54.243 54.000 0.002 0.000 0.842 107 D CB -0.166 40.635 40.800 0.003 0.000 0.957 107 D HN 0.230 nan 8.370 nan 0.000 0.484 108 L N 0.383 121.610 121.223 0.007 0.000 1.988 108 L HA -0.079 4.261 4.340 0.001 0.000 0.207 108 L C 2.282 179.157 176.870 0.008 0.000 1.071 108 L CA 1.498 56.346 54.840 0.014 0.000 0.744 108 L CB -0.541 41.530 42.059 0.020 0.000 0.893 108 L HN -0.059 nan 8.230 nan 0.000 0.433 109 M N -0.679 118.919 119.600 -0.003 0.000 2.089 109 M HA -0.278 4.202 4.480 0.001 0.000 0.257 109 M C 1.881 178.193 176.300 0.020 0.000 1.071 109 M CA 2.116 57.409 55.300 -0.011 0.000 1.096 109 M CB -0.838 31.744 32.600 -0.031 0.000 1.330 109 M HN 0.274 nan 8.290 nan 0.000 0.403 110 D N 0.256 120.664 120.400 0.014 0.000 2.149 110 D HA -0.192 4.449 4.640 0.001 0.000 0.198 110 D C 1.837 178.189 176.300 0.086 0.000 0.990 110 D CA 1.762 55.786 54.000 0.040 0.000 0.839 110 D CB -0.314 40.495 40.800 0.014 0.000 0.948 110 D HN 0.647 nan 8.370 nan 0.000 0.460 111 E N 0.299 120.537 120.200 0.063 0.000 2.230 111 E HA -0.059 4.292 4.350 0.001 0.000 0.192 111 E C 1.870 178.523 176.600 0.087 0.000 0.987 111 E CA 0.499 56.943 56.400 0.073 0.000 0.841 111 E CB -0.050 29.684 29.700 0.056 0.000 0.783 111 E HN 0.013 nan 8.360 nan 0.000 0.481 112 V N 0.626 120.571 119.914 0.052 0.000 2.358 112 V HA -0.231 3.890 4.120 0.001 0.000 0.246 112 V C 2.147 178.259 176.094 0.031 0.000 1.047 112 V CA 1.855 64.150 62.300 -0.009 0.000 1.035 112 V CB -0.807 30.894 31.823 -0.204 0.000 0.658 112 V HN 0.343 nan 8.190 nan 0.000 0.452 113 Y N 1.165 121.433 120.300 -0.053 0.000 2.165 113 Y HA -0.296 4.254 4.550 0.001 0.000 0.286 113 Y C 2.653 178.564 175.900 0.019 0.000 1.155 113 Y CA 2.347 60.431 58.100 -0.026 0.000 1.164 113 Y CB -0.134 38.308 38.460 -0.030 0.000 0.978 113 Y HN 0.133 nan 8.280 nan 0.000 0.513 114 K N -0.379 120.111 120.400 0.150 0.000 2.097 114 K HA -0.200 4.121 4.320 0.001 0.000 0.206 114 K C 2.029 178.652 176.600 0.039 0.000 1.049 114 K CA 1.656 57.993 56.287 0.084 0.000 0.933 114 K CB -0.192 32.369 32.500 0.101 0.000 0.717 114 K HN 0.364 nan 8.250 nan 0.000 0.442 115 M N 0.242 119.895 119.600 0.088 0.000 2.159 115 M HA -0.146 4.334 4.480 0.001 0.000 0.263 115 M C 1.896 178.263 176.300 0.110 0.000 1.063 115 M CA 1.416 56.795 55.300 0.131 0.000 1.110 115 M CB -0.102 32.669 32.600 0.285 0.000 1.374 115 M HN 0.151 nan 8.290 nan 0.000 0.411 116 I N -0.536 120.077 120.570 0.073 0.000 2.193 116 I HA -0.251 3.920 4.170 0.001 0.000 0.240 116 I C 2.623 178.669 176.117 -0.119 0.000 1.084 116 I CA 1.024 62.319 61.300 -0.008 0.000 1.365 116 I CB -0.519 37.408 38.000 -0.121 0.000 1.064 116 I HN 0.223 nan 8.210 nan 0.000 0.410 117 K N 1.195 121.450 120.400 -0.241 0.000 2.057 117 K HA -0.192 4.129 4.320 0.001 0.000 0.207 117 K C 1.684 178.236 176.600 -0.081 0.000 1.049 117 K CA 1.644 57.804 56.287 -0.211 0.000 0.931 117 K CB -0.035 32.311 32.500 -0.257 0.000 0.714 117 K HN 0.438 nan 8.250 nan 0.000 0.440 118 Q N 0.715 120.488 119.800 -0.045 0.000 2.280 118 Q HA 0.045 4.385 4.340 0.001 0.000 0.202 118 Q C -0.726 175.264 176.000 -0.016 0.000 0.903 118 Q CA -0.183 55.610 55.803 -0.017 0.000 0.948 118 Q CB 0.143 28.882 28.738 0.002 0.000 1.058 118 Q HN 0.277 nan 8.270 nan 0.000 0.493 119 R N 0.874 121.359 120.500 -0.025 0.000 2.800 119 R HA -0.218 4.123 4.340 0.001 0.000 0.246 119 R C 0.583 176.866 176.300 -0.028 0.000 0.855 119 R CA 0.805 56.889 56.100 -0.025 0.000 0.631 119 R CB -1.906 28.379 30.300 -0.025 0.000 1.386 119 R HN 0.424 nan 8.270 nan 0.000 0.519 120 M N -0.901 118.682 119.600 -0.029 0.000 2.441 120 M HA 0.169 4.649 4.480 0.001 0.000 0.244 120 M C 0.403 176.659 176.300 -0.073 0.000 1.122 120 M CA -0.004 55.276 55.300 -0.034 0.000 1.041 120 M CB 0.632 33.225 32.600 -0.011 0.000 1.438 120 M HN 0.262 nan 8.290 nan 0.000 0.484 121 V N -3.202 116.632 119.914 -0.134 0.000 3.114 121 V HA 0.492 4.613 4.120 0.001 0.000 0.308 121 V C -0.580 175.381 176.094 -0.223 0.000 1.168 121 V CA -0.756 61.410 62.300 -0.222 0.000 1.015 121 V CB 2.100 33.660 31.823 -0.437 0.000 1.050 121 V HN 0.001 nan 8.190 nan 0.000 0.433 122 D N 1.365 121.654 120.400 -0.185 0.000 2.240 122 D HA 0.508 5.149 4.640 0.001 0.000 0.206 122 D C 0.682 176.897 176.300 -0.142 0.000 0.963 122 D CA 1.852 55.774 54.000 -0.130 0.000 0.863 122 D CB 1.039 41.791 40.800 -0.079 0.000 0.973 122 D HN 1.081 nan 8.370 nan 0.000 0.501 123 A N -0.797 121.871 122.820 -0.254 0.000 2.581 123 A HA 0.641 4.961 4.320 0.001 0.000 0.290 123 A C -1.705 175.636 177.584 -0.404 0.000 1.119 123 A CA -0.670 51.259 52.037 -0.181 0.000 0.670 123 A CB 0.859 19.814 19.000 -0.075 0.000 1.280 123 A HN -0.045 nan 8.150 nan 0.000 0.425 124 F N -0.653 119.315 119.950 0.030 0.000 2.588 124 F HA 0.731 5.258 4.527 0.001 0.000 0.314 124 F C -0.144 175.671 175.800 0.026 0.000 1.069 124 F CA -0.474 57.535 58.000 0.015 0.000 0.931 124 F CB 2.163 41.152 39.000 -0.019 0.000 1.260 124 F HN 0.371 nan 8.300 nan 0.000 0.465 125 I N 3.366 124.059 120.570 0.205 0.000 2.436 125 I HA 0.357 4.527 4.170 0.001 0.000 0.289 125 I C -1.104 175.061 176.117 0.080 0.000 1.010 125 I CA -0.663 60.703 61.300 0.111 0.000 1.098 125 I CB 1.760 39.789 38.000 0.048 0.000 1.266 125 I HN 0.283 nan 8.210 nan 0.000 0.434 126 L N 6.796 128.021 121.223 0.004 0.000 2.257 126 L HA 0.291 4.632 4.340 0.001 0.000 0.290 126 L C 0.294 177.115 176.870 -0.080 0.000 1.044 126 L CA -0.640 54.118 54.840 -0.137 0.000 0.810 126 L CB 1.133 42.989 42.059 -0.338 0.000 1.193 126 L HN 0.556 nan 8.230 nan 0.000 0.425 127 L N 5.148 126.393 121.223 0.037 0.000 2.672 127 L HA 0.135 4.476 4.340 0.001 0.000 0.236 127 L C -0.246 176.857 176.870 0.388 0.000 1.186 127 L CA 0.359 55.326 54.840 0.212 0.000 0.977 127 L CB -1.099 41.122 42.059 0.270 0.000 1.203 127 L HN 0.554 nan 8.230 nan 0.000 0.448 128 Y N -4.948 115.462 120.300 0.184 0.000 2.670 128 Y HA 0.706 5.256 4.550 0.001 0.000 0.334 128 Y C -0.599 175.426 175.900 0.207 0.000 1.185 128 Y CA -1.643 56.581 58.100 0.207 0.000 1.053 128 Y CB 1.168 39.750 38.460 0.204 0.000 1.298 128 Y HN -0.290 nan 8.280 nan 0.000 0.459 129 S N 1.853 117.816 115.700 0.438 0.000 2.707 129 S HA 0.598 5.068 4.470 0.001 0.000 0.303 129 S C -1.546 173.331 174.600 0.462 0.000 1.132 129 S CA -0.632 57.773 58.200 0.341 0.000 1.046 129 S CB 0.731 64.095 63.200 0.274 0.000 1.004 129 S HN 0.796 nan 8.310 nan 0.000 0.483 130 K N 3.438 124.056 120.400 0.362 0.000 2.464 130 K HA 0.332 4.652 4.320 0.001 0.000 0.253 130 K C -0.514 176.138 176.600 0.086 0.000 0.933 130 K CA -0.755 55.624 56.287 0.153 0.000 0.801 130 K CB 1.404 33.855 32.500 -0.083 0.000 1.271 130 K HN 0.830 nan 8.250 nan 0.000 0.430 131 E N 3.351 123.568 120.200 0.028 0.000 2.398 131 E HA 0.007 4.358 4.350 0.001 0.000 0.263 131 E C -0.611 175.991 176.600 0.003 0.000 1.046 131 E CA -0.293 56.123 56.400 0.027 0.000 0.908 131 E CB 0.185 29.893 29.700 0.014 0.000 0.963 131 E HN 0.634 nan 8.360 nan 0.000 0.431 132 N N 1.080 119.791 118.700 0.018 0.000 2.735 132 N HA -0.191 4.549 4.740 0.001 0.000 0.248 132 N C -0.948 174.565 175.510 0.004 0.000 1.083 132 N CA 1.355 54.410 53.050 0.007 0.000 0.703 132 N CB -1.318 37.163 38.487 -0.008 0.000 1.005 132 N HN 0.708 nan 8.380 nan 0.000 0.550 133 D N 1.282 121.697 120.400 0.025 0.000 2.382 133 D HA 0.118 4.758 4.640 0.001 0.000 0.259 133 D C -0.738 175.559 176.300 -0.006 0.000 1.224 133 D CA -1.609 52.416 54.000 0.042 0.000 0.894 133 D CB 0.935 41.783 40.800 0.081 0.000 1.127 133 D HN 0.146 nan 8.370 nan 0.000 0.487 134 P HA -0.086 nan 4.420 nan 0.000 0.221 134 P C 1.519 178.774 177.300 -0.075 0.000 1.150 134 P CA 0.753 63.832 63.100 -0.035 0.000 0.800 134 P CB -0.085 31.599 31.700 -0.026 0.000 0.787 135 I N -1.948 118.575 120.570 -0.079 0.000 2.617 135 I HA 0.036 4.207 4.170 0.001 0.000 0.256 135 I C 2.424 178.345 176.117 -0.328 0.000 1.167 135 I CA 1.325 62.521 61.300 -0.173 0.000 1.469 135 I CB -0.893 37.024 38.000 -0.139 0.000 1.098 135 I HN -0.257 nan 8.210 nan 0.000 0.436 136 K N 0.504 120.716 120.400 -0.313 0.000 2.057 136 K HA -0.170 4.151 4.320 0.001 0.000 0.207 136 K C 2.309 178.679 176.600 -0.384 0.000 1.049 136 K CA 1.342 57.346 56.287 -0.473 0.000 0.931 136 K CB -0.140 32.195 32.500 -0.275 0.000 0.714 136 K HN 0.317 nan 8.250 nan 0.000 0.440 137 Q N 0.313 120.000 119.800 -0.188 0.000 2.124 137 Q HA -0.195 4.145 4.340 0.001 0.000 0.202 137 Q C 2.018 177.945 176.000 -0.121 0.000 0.977 137 Q CA 1.660 57.401 55.803 -0.104 0.000 0.850 137 Q CB -0.139 28.571 28.738 -0.046 0.000 0.901 137 Q HN 0.494 nan 8.270 nan 0.000 0.429 138 M N -0.101 119.403 119.600 -0.160 0.000 2.159 138 M HA -0.156 4.324 4.480 0.001 0.000 0.263 138 M C 1.786 177.977 176.300 -0.183 0.000 1.063 138 M CA 1.242 56.466 55.300 -0.127 0.000 1.110 138 M CB 0.040 32.571 32.600 -0.114 0.000 1.374 138 M HN 0.150 nan 8.290 nan 0.000 0.411 139 L N 0.153 121.155 121.223 -0.368 0.000 2.156 139 L HA -0.124 4.216 4.340 0.001 0.000 0.208 139 L C 2.448 179.214 176.870 -0.174 0.000 1.095 139 L CA 0.801 55.398 54.840 -0.405 0.000 0.770 139 L CB -0.842 40.695 42.059 -0.871 0.000 0.914 139 L HN 0.468 nan 8.230 nan 0.000 0.439 140 I N -2.738 117.747 120.570 -0.142 0.000 2.439 140 I HA -0.138 4.032 4.170 0.001 0.000 0.251 140 I C 1.790 177.962 176.117 0.091 0.000 1.139 140 I CA 1.366 62.727 61.300 0.101 0.000 1.438 140 I CB -0.331 37.787 38.000 0.197 0.000 1.085 140 I HN 0.030 nan 8.210 nan 0.000 0.427 141 D N 1.568 121.986 120.400 0.029 0.000 2.117 141 D HA -0.124 4.516 4.640 0.001 0.000 0.198 141 D C 1.894 178.224 176.300 0.049 0.000 0.982 141 D CA 1.230 55.255 54.000 0.042 0.000 0.828 141 D CB -0.121 40.696 40.800 0.030 0.000 0.967 141 D HN 0.502 nan 8.370 nan 0.000 0.464 142 E N 0.099 120.318 120.200 0.031 0.000 2.463 142 E HA 0.095 4.446 4.350 0.001 0.000 0.193 142 E C -0.004 176.628 176.600 0.054 0.000 1.041 142 E CA 0.007 56.425 56.400 0.030 0.000 0.879 142 E CB 0.358 30.053 29.700 -0.009 0.000 0.997 142 E HN -0.034 nan 8.360 nan 0.000 0.478 143 S N 0.900 116.653 115.700 0.087 0.000 3.581 143 S HA -0.177 4.293 4.470 0.001 0.000 0.354 143 S C 0.440 175.126 174.600 0.143 0.000 1.059 143 S CA 0.520 58.798 58.200 0.129 0.000 1.060 143 S CB -1.081 62.180 63.200 0.102 0.000 0.908 143 S HN 0.280 nan 8.310 nan 0.000 0.475 144 M N 1.123 120.817 119.600 0.156 0.000 2.185 144 M HA 0.300 4.781 4.480 0.001 0.000 0.357 144 M C -2.273 174.209 176.300 0.303 0.000 1.260 144 M CA -2.492 52.934 55.300 0.211 0.000 1.124 144 M CB -0.647 32.105 32.600 0.253 0.000 1.600 144 M HN -0.132 nan 8.290 nan 0.000 0.467 145 P HA 0.201 nan 4.420 nan 0.000 0.267 145 P C -1.169 176.297 177.300 0.277 0.000 1.209 145 P CA 0.170 63.382 63.100 0.186 0.000 0.763 145 P CB -0.010 31.740 31.700 0.084 0.000 0.816 146 F N 2.910 122.869 119.950 0.015 0.000 2.668 146 F HA 0.760 5.288 4.527 0.001 0.000 0.309 146 F C -1.393 174.372 175.800 -0.059 0.000 1.117 146 F CA -1.647 56.334 58.000 -0.030 0.000 0.951 146 F CB 0.981 39.920 39.000 -0.101 0.000 1.323 146 F HN 0.241 nan 8.300 nan 0.000 0.451 147 I N 0.180 120.753 120.570 0.005 0.000 3.002 147 I HA 0.897 5.068 4.170 0.001 0.000 0.310 147 I C -1.687 174.409 176.117 -0.035 0.000 1.087 147 I CA -1.490 59.737 61.300 -0.121 0.000 1.017 147 I CB 2.238 40.186 38.000 -0.086 0.000 1.226 147 I HN 0.531 nan 8.210 nan 0.000 0.443 148 V N 4.464 124.232 119.914 -0.244 0.000 2.495 148 V HA 0.429 4.550 4.120 0.001 0.000 0.298 148 V C 0.020 176.018 176.094 -0.160 0.000 1.031 148 V CA -0.462 61.681 62.300 -0.262 0.000 0.871 148 V CB 1.773 33.280 31.823 -0.526 0.000 0.988 148 V HN 0.525 nan 8.190 nan 0.000 0.432 149 I N 5.068 125.620 120.570 -0.030 0.000 2.308 149 I HA 0.663 4.834 4.170 0.001 0.000 0.293 149 I C 0.866 177.064 176.117 0.136 0.000 1.078 149 I CA 0.674 62.016 61.300 0.069 0.000 1.292 149 I CB 0.535 38.599 38.000 0.106 0.000 1.423 149 I HN 0.906 nan 8.210 nan 0.000 0.493 150 G N 5.753 114.653 108.800 0.168 0.000 2.340 150 G HA2 -0.019 3.942 3.960 0.001 0.000 0.282 150 G HA3 -0.019 3.942 3.960 0.001 0.000 0.282 150 G C -1.415 173.649 174.900 0.273 0.000 1.312 150 G CA -0.911 44.313 45.100 0.207 0.000 0.942 150 G HN 0.411 nan 8.290 nan 0.000 0.495 151 K N 1.641 122.171 120.400 0.217 0.000 2.297 151 K HA 0.416 4.737 4.320 0.001 0.000 0.286 151 K C -2.132 174.527 176.600 0.099 0.000 1.053 151 K CA -1.686 54.681 56.287 0.134 0.000 0.940 151 K CB 1.177 33.724 32.500 0.078 0.000 1.019 151 K HN 0.215 nan 8.250 nan 0.000 0.475 152 P HA -0.037 nan 4.420 nan 0.000 0.266 152 P C 0.003 177.238 177.300 -0.109 0.000 1.215 152 P CA 0.181 63.009 63.100 -0.454 0.000 0.763 152 P CB 1.120 32.454 31.700 -0.610 0.000 0.806 153 T N 1.095 115.648 114.554 -0.001 0.000 3.071 153 T HA 0.115 4.466 4.350 0.001 0.000 0.239 153 T C 0.849 175.582 174.700 0.055 0.000 0.997 153 T CA 0.743 62.869 62.100 0.043 0.000 1.134 153 T CB 0.060 68.972 68.868 0.074 0.000 0.928 153 T HN 0.299 nan 8.240 nan 0.000 0.453 154 S N 1.318 117.069 115.700 0.086 0.000 2.738 154 S HA 0.340 4.810 4.470 0.001 0.000 0.284 154 S C 0.677 175.337 174.600 0.100 0.000 1.146 154 S CA -0.583 57.671 58.200 0.090 0.000 0.997 154 S CB 1.228 64.493 63.200 0.109 0.000 1.081 154 S HN 0.425 nan 8.310 nan 0.000 0.553 155 D N 0.931 121.372 120.400 0.067 0.000 2.123 155 D HA -0.074 4.566 4.640 0.001 0.000 0.200 155 D C 1.775 178.104 176.300 0.048 0.000 0.976 155 D CA 1.051 55.063 54.000 0.020 0.000 0.831 155 D CB -0.214 40.575 40.800 -0.019 0.000 0.974 155 D HN 0.583 nan 8.370 nan 0.000 0.469 156 I N -1.703 118.928 120.570 0.101 0.000 2.676 156 I HA -0.055 4.115 4.170 0.001 0.000 0.259 156 I C 0.918 177.164 176.117 0.216 0.000 1.194 156 I CA 0.861 62.247 61.300 0.143 0.000 1.473 156 I CB -0.350 37.776 38.000 0.210 0.000 1.096 156 I HN -0.290 nan 8.210 nan 0.000 0.443 157 D N 0.653 121.212 120.400 0.264 0.000 2.378 157 D HA -0.115 4.526 4.640 0.001 0.000 0.222 157 D C 1.947 178.339 176.300 0.152 0.000 0.980 157 D CA 0.754 54.950 54.000 0.325 0.000 0.907 157 D CB -0.420 40.502 40.800 0.203 0.000 0.899 157 D HN 0.496 nan 8.370 nan 0.000 0.527 158 H N 0.118 119.164 119.070 -0.040 0.000 2.421 158 H HA -0.040 4.517 4.556 0.001 0.000 0.298 158 H C 1.568 176.780 175.328 -0.193 0.000 1.087 158 H CA 0.841 56.830 56.048 -0.099 0.000 1.330 158 H CB 0.526 30.234 29.762 -0.090 0.000 1.388 158 H HN 0.212 nan 8.280 nan 0.000 0.526 159 Q N -0.008 119.619 119.800 -0.288 0.000 2.297 159 Q HA -0.029 4.311 4.340 0.001 0.000 0.204 159 Q C -0.260 175.245 176.000 -0.826 0.000 0.962 159 Q CA 0.673 56.058 55.803 -0.696 0.000 0.879 159 Q CB 0.190 28.229 28.738 -1.165 0.000 0.947 159 Q HN 0.256 nan 8.270 nan 0.000 0.462 160 F N -0.075 119.851 119.950 -0.040 0.000 2.520 160 F HA 0.284 4.812 4.527 0.001 0.000 0.322 160 F C 0.429 176.231 175.800 0.003 0.000 1.103 160 F CA -1.185 56.721 58.000 -0.157 0.000 0.926 160 F CB 1.145 39.897 39.000 -0.413 0.000 1.154 160 F HN -0.391 nan 8.300 nan 0.000 0.453 161 T N 1.937 116.545 114.554 0.090 0.000 2.908 161 T HA 0.116 4.466 4.350 0.001 0.000 0.301 161 T C -0.628 174.137 174.700 0.108 0.000 1.019 161 T CA 0.380 62.530 62.100 0.083 0.000 1.152 161 T CB -0.301 68.565 68.868 -0.003 0.000 0.966 161 T HN 0.388 nan 8.240 nan 0.000 0.540 162 H N 1.248 120.322 119.070 0.007 0.000 2.495 162 H HA 0.583 5.139 4.556 0.001 0.000 0.348 162 H C -0.529 174.810 175.328 0.019 0.000 1.113 162 H CA -0.858 55.206 56.048 0.027 0.000 1.195 162 H CB 0.894 30.679 29.762 0.037 0.000 1.521 162 H HN 0.389 nan 8.280 nan 0.000 0.509 163 I N 2.575 123.210 120.570 0.108 0.000 2.389 163 I HA 0.283 4.453 4.170 0.001 0.000 0.288 163 I C -0.424 175.756 176.117 0.105 0.000 0.999 163 I CA -0.103 61.246 61.300 0.082 0.000 1.129 163 I CB 1.275 39.300 38.000 0.042 0.000 1.288 163 I HN 0.556 nan 8.210 nan 0.000 0.444 164 D N 3.860 124.317 120.400 0.096 0.000 2.570 164 D HA 0.426 5.067 4.640 0.001 0.000 0.244 164 D C -0.858 175.488 176.300 0.076 0.000 1.178 164 D CA -0.689 53.370 54.000 0.098 0.000 0.881 164 D CB 1.610 42.469 40.800 0.098 0.000 1.453 164 D HN 0.428 nan 8.370 nan 0.000 0.447 165 N N -0.129 118.614 118.700 0.071 0.000 2.445 165 N HA 0.206 4.947 4.740 0.001 0.000 0.264 165 N C -0.716 174.819 175.510 0.040 0.000 1.227 165 N CA -0.617 52.467 53.050 0.057 0.000 0.963 165 N CB 0.594 39.114 38.487 0.053 0.000 1.188 165 N HN 0.316 nan 8.380 nan 0.000 0.491 166 D N 0.557 120.981 120.400 0.040 0.000 2.608 166 D HA 0.015 4.656 4.640 0.001 0.000 0.224 166 D C -0.164 176.155 176.300 0.033 0.000 1.123 166 D CA -0.096 53.924 54.000 0.033 0.000 1.030 166 D CB -0.333 40.488 40.800 0.035 0.000 1.093 166 D HN 0.344 nan 8.370 nan 0.000 0.497 167 N N 0.794 119.499 118.700 0.009 0.000 2.331 167 N HA -0.043 4.698 4.740 0.001 0.000 0.180 167 N C 1.766 177.264 175.510 -0.020 0.000 1.019 167 N CA 0.409 53.443 53.050 -0.027 0.000 0.881 167 N CB 0.353 38.786 38.487 -0.091 0.000 0.972 167 N HN 0.453 nan 8.380 nan 0.000 0.435 168 I N 1.018 121.584 120.570 -0.006 0.000 2.163 168 I HA -0.219 3.951 4.170 0.001 0.000 0.240 168 I C 2.097 178.237 176.117 0.037 0.000 1.081 168 I CA 0.906 62.207 61.300 0.002 0.000 1.353 168 I CB -0.318 37.681 38.000 -0.002 0.000 1.054 168 I HN 0.001 nan 8.210 nan 0.000 0.407 169 L N 0.706 121.954 121.223 0.042 0.000 2.083 169 L HA -0.175 4.165 4.340 0.001 0.000 0.209 169 L C 2.847 179.770 176.870 0.088 0.000 1.083 169 L CA 1.303 56.177 54.840 0.056 0.000 0.752 169 L CB -0.806 41.279 42.059 0.044 0.000 0.899 169 L HN 0.248 nan 8.230 nan 0.000 0.433 170 A N -0.926 121.962 122.820 0.114 0.000 1.930 170 A HA -0.199 4.121 4.320 0.001 0.000 0.217 170 A C 2.554 180.310 177.584 0.287 0.000 1.175 170 A CA 1.897 54.039 52.037 0.175 0.000 0.627 170 A CB -0.556 18.566 19.000 0.204 0.000 0.815 170 A HN 0.350 nan 8.150 nan 0.000 0.443 171 S N -0.581 115.325 115.700 0.344 0.000 2.368 171 S HA -0.165 4.306 4.470 0.001 0.000 0.224 171 S C 1.896 176.658 174.600 0.270 0.000 1.029 171 S CA 1.480 59.959 58.200 0.464 0.000 0.988 171 S CB -0.360 63.040 63.200 0.335 0.000 0.838 171 S HN 0.643 nan 8.310 nan 0.000 0.462 172 E N 0.803 121.098 120.200 0.159 0.000 2.058 172 E HA -0.212 4.138 4.350 0.001 0.000 0.194 172 E C 2.021 178.671 176.600 0.083 0.000 0.997 172 E CA 1.472 57.930 56.400 0.095 0.000 0.801 172 E CB -0.351 29.389 29.700 0.065 0.000 0.746 172 E HN 0.641 nan 8.360 nan 0.000 0.450 173 N N 0.804 119.557 118.700 0.088 0.000 2.149 173 N HA -0.191 4.549 4.740 0.001 0.000 0.188 173 N C 1.809 177.354 175.510 0.060 0.000 1.019 173 N CA 0.802 53.891 53.050 0.064 0.000 0.857 173 N CB -0.110 38.410 38.487 0.055 0.000 0.997 173 N HN 0.058 nan 8.380 nan 0.000 0.426 174 L N 0.302 121.565 121.223 0.068 0.000 2.027 174 L HA -0.017 4.324 4.340 0.001 0.000 0.206 174 L C 1.998 178.916 176.870 0.080 0.000 1.074 174 L CA 1.781 56.638 54.840 0.028 0.000 0.745 174 L CB -1.214 40.785 42.059 -0.100 0.000 0.898 174 L HN 0.201 nan 8.230 nan 0.000 0.433 175 T N -0.500 114.120 114.554 0.111 0.000 2.746 175 T HA -0.193 4.158 4.350 0.001 0.000 0.267 175 T C 2.006 176.661 174.700 -0.075 0.000 1.039 175 T CA 1.574 63.713 62.100 0.066 0.000 1.142 175 T CB -0.272 68.629 68.868 0.056 0.000 0.866 175 T HN 0.323 nan 8.240 nan 0.000 0.444 176 R N -0.035 120.420 120.500 -0.076 0.000 2.091 176 R HA -0.160 4.180 4.340 0.001 0.000 0.238 176 R C 2.457 178.687 176.300 -0.118 0.000 1.136 176 R CA 1.890 57.897 56.100 -0.155 0.000 0.959 176 R CB -0.451 29.821 30.300 -0.046 0.000 0.856 176 R HN 0.583 nan 8.270 nan 0.000 0.437 177 H N 0.265 119.277 119.070 -0.096 0.000 2.357 177 H HA -0.040 4.516 4.556 0.001 0.000 0.301 177 H C 1.840 177.117 175.328 -0.085 0.000 1.082 177 H CA 1.577 57.578 56.048 -0.079 0.000 1.342 177 H CB -0.083 29.642 29.762 -0.062 0.000 1.389 177 H HN -0.080 nan 8.280 nan 0.000 0.511 178 V N 0.645 120.447 119.914 -0.186 0.000 2.407 178 V HA -0.227 3.894 4.120 0.001 0.000 0.248 178 V C 2.500 178.455 176.094 -0.231 0.000 1.055 178 V CA 1.972 64.149 62.300 -0.204 0.000 1.049 178 V CB -0.460 31.345 31.823 -0.030 0.000 0.662 178 V HN 0.480 nan 8.190 nan 0.000 0.455 179 I N -0.532 119.886 120.570 -0.253 0.000 2.353 179 I HA -0.184 3.986 4.170 0.001 0.000 0.248 179 I C 2.451 178.414 176.117 -0.256 0.000 1.119 179 I CA 1.236 62.355 61.300 -0.300 0.000 1.417 179 I CB -0.415 37.258 38.000 -0.545 0.000 1.078 179 I HN 0.346 nan 8.210 nan 0.000 0.421 180 E N 0.652 120.700 120.200 -0.253 0.000 2.171 180 E HA -0.251 4.099 4.350 0.001 0.000 0.197 180 E C 1.967 178.469 176.600 -0.163 0.000 0.997 180 E CA 0.971 57.268 56.400 -0.173 0.000 0.810 180 E CB -0.012 29.601 29.700 -0.145 0.000 0.738 180 E HN 0.505 nan 8.360 nan 0.000 0.467 181 Q N -0.655 119.009 119.800 -0.227 0.000 2.435 181 Q HA 0.071 4.411 4.340 0.001 0.000 0.207 181 Q C 0.757 176.694 176.000 -0.104 0.000 0.956 181 Q CA 0.815 56.515 55.803 -0.171 0.000 0.917 181 Q CB 0.702 29.311 28.738 -0.214 0.000 0.997 181 Q HN 0.263 nan 8.270 nan 0.000 0.497 182 G N 0.490 109.229 108.800 -0.100 0.000 3.383 182 G HA2 -0.002 3.959 3.960 0.001 0.000 0.685 182 G HA3 -0.002 3.959 3.960 0.001 0.000 0.685 182 G C -0.429 174.442 174.900 -0.048 0.000 1.104 182 G CA -0.170 44.895 45.100 -0.059 0.000 0.957 182 G HN 0.272 nan 8.290 nan 0.000 0.461 183 V N -0.730 119.161 119.914 -0.038 0.000 3.159 183 V HA 0.885 5.005 4.120 0.001 0.000 0.308 183 V C 0.017 176.114 176.094 0.005 0.000 1.190 183 V CA -0.395 61.895 62.300 -0.016 0.000 1.037 183 V CB 2.266 34.080 31.823 -0.016 0.000 1.060 183 V HN 0.483 nan 8.190 nan 0.000 0.437 184 D N -0.542 119.870 120.400 0.020 0.000 2.469 184 D HA 0.244 4.885 4.640 0.001 0.000 0.240 184 D C 0.287 176.617 176.300 0.050 0.000 1.087 184 D CA 0.409 54.428 54.000 0.032 0.000 0.876 184 D CB 1.529 42.344 40.800 0.025 0.000 1.160 184 D HN 0.671 nan 8.370 nan 0.000 0.497 185 E N 0.522 120.758 120.200 0.060 0.000 2.367 185 E HA 0.537 4.888 4.350 0.001 0.000 0.273 185 E C -1.383 175.295 176.600 0.130 0.000 0.903 185 E CA -0.521 55.936 56.400 0.095 0.000 0.764 185 E CB 2.701 32.451 29.700 0.082 0.000 1.252 185 E HN -0.056 nan 8.360 nan 0.000 0.446 186 L N 3.155 124.508 121.223 0.216 0.000 2.401 186 L HA 0.587 4.928 4.340 0.001 0.000 0.266 186 L C -0.643 176.491 176.870 0.441 0.000 0.991 186 L CA -0.778 54.257 54.840 0.325 0.000 0.818 186 L CB 2.050 44.333 42.059 0.373 0.000 1.321 186 L HN 0.441 nan 8.230 nan 0.000 0.413 187 I N 2.129 122.893 120.570 0.322 0.000 2.436 187 I HA 0.371 4.542 4.170 0.001 0.000 0.289 187 I C -1.126 174.983 176.117 -0.013 0.000 1.010 187 I CA -0.273 61.147 61.300 0.199 0.000 1.098 187 I CB 2.226 40.281 38.000 0.093 0.000 1.266 187 I HN 0.334 nan 8.210 nan 0.000 0.434 188 F N 7.318 127.054 119.950 -0.356 0.000 2.444 188 F HA 0.638 5.166 4.527 0.001 0.000 0.342 188 F C -0.549 175.092 175.800 -0.265 0.000 1.121 188 F CA -0.518 57.133 58.000 -0.581 0.000 0.997 188 F CB 0.951 39.230 39.000 -1.202 0.000 1.130 188 F HN 0.195 nan 8.300 nan 0.000 0.454 189 I N 5.380 125.722 120.570 -0.380 0.000 2.362 189 I HA 0.321 4.492 4.170 0.001 0.000 0.289 189 I C -0.056 175.970 176.117 -0.151 0.000 0.994 189 I CA -0.408 60.781 61.300 -0.185 0.000 1.158 189 I CB 1.848 39.744 38.000 -0.172 0.000 1.315 189 I HN 0.496 nan 8.210 nan 0.000 0.451 190 T N 4.803 119.384 114.554 0.045 0.000 2.930 190 T HA 0.361 4.712 4.350 0.001 0.000 0.290 190 T C -0.468 174.267 174.700 0.058 0.000 1.052 190 T CA -0.445 61.722 62.100 0.112 0.000 1.017 190 T CB 1.739 70.749 68.868 0.237 0.000 1.137 190 T HN 0.566 nan 8.240 nan 0.000 0.511 191 E N 1.440 121.682 120.200 0.070 0.000 2.283 191 E HA 0.327 4.677 4.350 0.001 0.000 0.267 191 E C -0.194 176.467 176.600 0.101 0.000 1.045 191 E CA -0.673 55.771 56.400 0.073 0.000 0.884 191 E CB 0.974 30.709 29.700 0.060 0.000 1.106 191 E HN 0.449 nan 8.360 nan 0.000 0.408 192 K N 0.063 120.523 120.400 0.100 0.000 2.219 192 K HA 0.326 4.646 4.320 0.001 0.000 0.258 192 K C -0.035 176.656 176.600 0.152 0.000 1.008 192 K CA 0.261 56.609 56.287 0.103 0.000 0.928 192 K CB 0.583 33.133 32.500 0.083 0.000 0.983 192 K HN 0.759 nan 8.250 nan 0.000 0.484 193 G N 1.856 110.717 108.800 0.103 0.000 3.439 193 G HA2 -0.169 3.791 3.960 0.001 0.000 0.686 193 G HA3 -0.169 3.791 3.960 0.001 0.000 0.686 193 G C -0.609 174.305 174.900 0.023 0.000 1.075 193 G CA -0.924 44.207 45.100 0.051 0.000 0.926 193 G HN 0.649 nan 8.290 nan 0.000 0.485 194 N N 1.733 120.358 118.700 -0.125 0.000 3.103 194 N HA 0.204 4.944 4.740 0.001 0.000 0.305 194 N C 0.327 175.767 175.510 -0.118 0.000 1.232 194 N CA 0.458 53.466 53.050 -0.070 0.000 1.190 194 N CB -0.113 38.336 38.487 -0.064 0.000 1.461 194 N HN 0.373 nan 8.380 nan 0.000 0.538 195 F N 0.574 120.538 119.950 0.023 0.000 2.403 195 F HA 0.094 4.622 4.527 0.001 0.000 0.320 195 F C 2.023 177.841 175.800 0.029 0.000 1.176 195 F CA -0.453 57.572 58.000 0.041 0.000 1.206 195 F CB 0.935 39.961 39.000 0.043 0.000 1.235 195 F HN 0.100 nan 8.300 nan 0.000 0.565 196 E N 0.517 120.872 120.200 0.259 0.000 2.208 196 E HA -0.099 4.252 4.350 0.001 0.000 0.193 196 E C 2.245 178.896 176.600 0.086 0.000 0.988 196 E CA 0.646 57.130 56.400 0.139 0.000 0.828 196 E CB -0.556 29.229 29.700 0.142 0.000 0.763 196 E HN 0.477 nan 8.360 nan 0.000 0.478 197 V N 0.681 120.652 119.914 0.095 0.000 2.515 197 V HA -0.199 3.921 4.120 0.001 0.000 0.250 197 V C 2.395 178.454 176.094 -0.059 0.000 1.058 197 V CA 2.089 64.378 62.300 -0.018 0.000 1.064 197 V CB -0.114 31.665 31.823 -0.072 0.000 0.675 197 V HN 0.226 nan 8.190 nan 0.000 0.461 198 S N -0.565 115.147 115.700 0.019 0.000 2.345 198 S HA -0.189 4.282 4.470 0.001 0.000 0.219 198 S C 2.047 176.615 174.600 -0.054 0.000 1.031 198 S CA 1.709 59.914 58.200 0.009 0.000 0.984 198 S CB -0.254 63.000 63.200 0.090 0.000 0.874 198 S HN 0.689 nan 8.310 nan 0.000 0.451 199 K N 0.564 120.952 120.400 -0.020 0.000 2.063 199 K HA -0.114 4.207 4.320 0.001 0.000 0.208 199 K C 1.823 178.379 176.600 -0.073 0.000 1.048 199 K CA 1.671 57.934 56.287 -0.041 0.000 0.928 199 K CB -0.392 32.105 32.500 -0.006 0.000 0.713 199 K HN 0.359 nan 8.250 nan 0.000 0.442 200 D N 0.450 120.811 120.400 -0.065 0.000 2.117 200 D HA -0.110 4.531 4.640 0.001 0.000 0.197 200 D C 2.001 178.227 176.300 -0.125 0.000 0.987 200 D CA 1.177 55.132 54.000 -0.075 0.000 0.829 200 D CB -0.050 40.716 40.800 -0.056 0.000 0.961 200 D HN 0.135 nan 8.370 nan 0.000 0.460 201 R N -0.120 120.260 120.500 -0.199 0.000 2.090 201 R HA 0.076 4.416 4.340 0.001 0.000 0.228 201 R C 2.469 178.507 176.300 -0.436 0.000 1.110 201 R CA 0.491 56.425 56.100 -0.277 0.000 0.973 201 R CB -0.121 29.940 30.300 -0.399 0.000 0.869 201 R HN 0.229 nan 8.270 nan 0.000 0.440 202 I N 0.440 120.680 120.570 -0.550 0.000 2.252 202 I HA -0.267 3.904 4.170 0.001 0.000 0.245 202 I C 2.561 178.542 176.117 -0.227 0.000 1.102 202 I CA 1.059 61.994 61.300 -0.609 0.000 1.385 202 I CB -0.127 37.629 38.000 -0.406 0.000 1.064 202 I HN 0.127 nan 8.210 nan 0.000 0.414 203 Q N 1.301 121.015 119.800 -0.143 0.000 2.050 203 Q HA -0.142 4.198 4.340 0.001 0.000 0.202 203 Q C 2.131 178.096 176.000 -0.058 0.000 0.980 203 Q CA 2.250 58.010 55.803 -0.073 0.000 0.840 203 Q CB -0.822 27.887 28.738 -0.048 0.000 0.898 203 Q HN 0.459 nan 8.270 nan 0.000 0.424 204 G N -0.173 108.601 108.800 -0.043 0.000 2.476 204 G HA2 -0.315 3.646 3.960 0.001 0.000 0.218 204 G HA3 -0.315 3.646 3.960 0.001 0.000 0.218 204 G C 1.327 176.236 174.900 0.016 0.000 1.164 204 G CA 0.861 45.964 45.100 0.004 0.000 0.768 204 G HN 0.478 nan 8.290 nan 0.000 0.560 205 F N 1.609 121.467 119.950 -0.153 0.000 2.069 205 F HA -0.090 4.438 4.527 0.001 0.000 0.298 205 F C 2.703 178.336 175.800 -0.279 0.000 1.113 205 F CA 2.349 60.248 58.000 -0.168 0.000 1.214 205 F CB -0.307 38.539 39.000 -0.257 0.000 0.978 205 F HN 0.268 nan 8.300 nan 0.000 0.474 206 E N -0.562 119.438 120.200 -0.333 0.000 2.077 206 E HA -0.194 4.156 4.350 0.001 0.000 0.193 206 E C 2.139 178.517 176.600 -0.371 0.000 0.989 206 E CA 1.877 57.951 56.400 -0.543 0.000 0.800 206 E CB -0.392 29.201 29.700 -0.179 0.000 0.746 206 E HN 0.425 nan 8.360 nan 0.000 0.452 207 T N 0.732 115.174 114.554 -0.186 0.000 2.708 207 T HA -0.132 4.219 4.350 0.001 0.000 0.266 207 T C 2.082 176.733 174.700 -0.081 0.000 1.037 207 T CA 1.175 63.219 62.100 -0.093 0.000 1.146 207 T CB -0.170 68.672 68.868 -0.042 0.000 0.865 207 T HN -0.018 nan 8.240 nan 0.000 0.435 208 V N 1.423 121.271 119.914 -0.109 0.000 2.379 208 V HA -0.047 4.073 4.120 0.001 0.000 0.245 208 V C 2.847 178.912 176.094 -0.048 0.000 1.044 208 V CA 1.450 63.739 62.300 -0.018 0.000 1.036 208 V CB -1.088 30.713 31.823 -0.037 0.000 0.664 208 V HN 0.508 nan 8.190 nan 0.000 0.453 209 A N 0.819 123.435 122.820 -0.340 0.000 1.930 209 A HA -0.180 4.140 4.320 0.001 0.000 0.217 209 A C 2.514 180.050 177.584 -0.079 0.000 1.175 209 A CA 2.157 53.980 52.037 -0.357 0.000 0.627 209 A CB -0.592 17.857 19.000 -0.920 0.000 0.815 209 A HN 0.668 nan 8.150 nan 0.000 0.443 210 S N -0.718 114.941 115.700 -0.069 0.000 2.395 210 S HA -0.195 4.276 4.470 0.001 0.000 0.225 210 S C 2.070 176.703 174.600 0.056 0.000 1.027 210 S CA 1.086 59.334 58.200 0.081 0.000 0.965 210 S CB -0.515 62.748 63.200 0.105 0.000 0.812 210 S HN 0.667 nan 8.310 nan 0.000 0.482 211 Q N 0.404 120.228 119.800 0.042 0.000 2.061 211 Q HA -0.105 4.235 4.340 0.001 0.000 0.204 211 Q C 1.093 177.064 176.000 -0.047 0.000 0.984 211 Q CA 1.532 57.335 55.803 0.001 0.000 0.846 211 Q CB -0.270 28.482 28.738 0.023 0.000 0.902 211 Q HN 0.671 nan 8.270 nan 0.000 0.421 212 F N 0.636 120.561 119.950 -0.042 0.000 2.804 212 F HA 0.095 4.623 4.527 0.001 0.000 0.303 212 F C 0.558 176.349 175.800 -0.014 0.000 1.154 212 F CA 0.301 58.282 58.000 -0.030 0.000 1.401 212 F CB 0.076 39.051 39.000 -0.042 0.000 1.106 212 F HN 0.208 nan 8.300 nan 0.000 0.568 213 N N 0.967 119.736 118.700 0.116 0.000 2.754 213 N HA -0.219 4.521 4.740 0.001 0.000 0.248 213 N C -0.824 174.746 175.510 0.099 0.000 1.093 213 N CA 0.301 53.399 53.050 0.080 0.000 0.699 213 N CB -1.360 37.151 38.487 0.040 0.000 1.016 213 N HN 0.262 nan 8.380 nan 0.000 0.552 214 L N 0.246 121.546 121.223 0.128 0.000 2.334 214 L HA 0.408 4.749 4.340 0.001 0.000 0.275 214 L C 0.449 177.415 176.870 0.161 0.000 1.036 214 L CA -0.751 54.162 54.840 0.121 0.000 0.807 214 L CB 0.949 43.064 42.059 0.093 0.000 1.231 214 L HN 0.098 nan 8.230 nan 0.000 0.438 215 D N 1.913 122.384 120.400 0.117 0.000 2.345 215 D HA 0.305 4.945 4.640 0.001 0.000 0.247 215 D C -1.122 175.294 176.300 0.193 0.000 1.108 215 D CA 0.407 54.459 54.000 0.088 0.000 0.894 215 D CB 1.323 42.148 40.800 0.041 0.000 1.203 215 D HN 0.331 nan 8.370 nan 0.000 0.430 216 Y N -1.429 118.911 120.300 0.067 0.000 2.638 216 Y HA 0.399 4.950 4.550 0.001 0.000 0.335 216 Y C -1.262 174.736 175.900 0.164 0.000 1.155 216 Y CA -1.182 57.007 58.100 0.147 0.000 1.046 216 Y CB 1.189 39.735 38.460 0.143 0.000 1.303 216 Y HN 0.325 nan 8.280 nan 0.000 0.460 217 Q N 2.116 122.135 119.800 0.366 0.000 2.456 217 Q HA 0.695 5.035 4.340 0.001 0.000 0.283 217 Q C -1.787 174.414 176.000 0.336 0.000 1.084 217 Q CA -1.182 54.762 55.803 0.235 0.000 0.801 217 Q CB 3.084 31.886 28.738 0.107 0.000 1.434 217 Q HN 0.647 nan 8.270 nan 0.000 0.419 218 I N 2.554 123.260 120.570 0.227 0.000 2.362 218 I HA 0.419 4.590 4.170 0.001 0.000 0.289 218 I C -0.453 175.692 176.117 0.046 0.000 0.994 218 I CA -0.840 60.559 61.300 0.166 0.000 1.158 218 I CB 1.025 39.123 38.000 0.163 0.000 1.315 218 I HN 0.683 nan 8.210 nan 0.000 0.451 219 I N 5.450 126.009 120.570 -0.018 0.000 2.339 219 I HA 0.274 4.445 4.170 0.001 0.000 0.290 219 I C 0.455 176.481 176.117 -0.152 0.000 0.994 219 I CA -0.454 60.733 61.300 -0.188 0.000 1.191 219 I CB 1.533 39.327 38.000 -0.344 0.000 1.343 219 I HN 0.554 nan 8.210 nan 0.000 0.458 220 E N 4.901 125.014 120.200 -0.144 0.000 2.174 220 E HA 0.452 4.802 4.350 0.001 0.000 0.282 220 E C -0.968 175.600 176.600 -0.053 0.000 0.992 220 E CA -0.208 56.162 56.400 -0.050 0.000 0.803 220 E CB 1.572 31.284 29.700 0.020 0.000 1.090 220 E HN 0.559 nan 8.360 nan 0.000 0.396 221 T N 1.689 116.255 114.554 0.020 0.000 2.864 221 T HA 0.386 4.737 4.350 0.001 0.000 0.299 221 T C -0.854 173.918 174.700 0.119 0.000 1.166 221 T CA -0.597 61.590 62.100 0.144 0.000 1.007 221 T CB 1.270 70.237 68.868 0.165 0.000 1.219 221 T HN 0.497 nan 8.240 nan 0.000 0.506 222 S N 2.012 117.792 115.700 0.134 0.000 2.672 222 S HA 0.308 4.779 4.470 0.001 0.000 0.276 222 S C 1.127 175.774 174.600 0.078 0.000 1.207 222 S CA -0.616 57.638 58.200 0.088 0.000 1.002 222 S CB 0.732 63.975 63.200 0.073 0.000 0.998 222 S HN 0.825 nan 8.310 nan 0.000 0.542 223 N N -0.225 118.508 118.700 0.055 0.000 2.571 223 N HA -0.077 4.664 4.740 0.001 0.000 0.189 223 N C -0.394 175.138 175.510 0.037 0.000 1.154 223 N CA 0.130 53.206 53.050 0.043 0.000 0.907 223 N CB -0.718 37.789 38.487 0.034 0.000 0.977 223 N HN 0.756 nan 8.380 nan 0.000 0.449 224 E N 0.662 120.886 120.200 0.039 0.000 2.351 224 E HA 0.016 4.366 4.350 0.001 0.000 0.266 224 E C 0.931 177.546 176.600 0.024 0.000 1.031 224 E CA -0.337 56.079 56.400 0.026 0.000 0.911 224 E CB 1.001 30.714 29.700 0.021 0.000 0.986 224 E HN 0.169 nan 8.360 nan 0.000 0.446 225 R N 3.614 124.123 120.500 0.015 0.000 2.133 225 R HA -0.291 4.049 4.340 0.001 0.000 0.245 225 R C 1.657 177.960 176.300 0.005 0.000 1.137 225 R CA 2.334 58.441 56.100 0.011 0.000 0.947 225 R CB -0.037 30.265 30.300 0.004 0.000 0.865 225 R HN 0.636 nan 8.270 nan 0.000 0.437 226 E N -1.060 119.135 120.200 -0.008 0.000 2.285 226 E HA -0.064 4.287 4.350 0.001 0.000 0.194 226 E C 1.654 178.223 176.600 -0.051 0.000 0.997 226 E CA 0.762 57.146 56.400 -0.025 0.000 0.845 226 E CB 0.277 29.959 29.700 -0.029 0.000 0.782 226 E HN 0.252 nan 8.360 nan 0.000 0.491 227 V N 1.250 121.138 119.914 -0.043 0.000 2.283 227 V HA -0.253 3.868 4.120 0.001 0.000 0.243 227 V C 2.267 178.330 176.094 -0.052 0.000 1.039 227 V CA 1.207 63.450 62.300 -0.095 0.000 1.016 227 V CB -0.373 31.437 31.823 -0.022 0.000 0.650 227 V HN 0.358 nan 8.190 nan 0.000 0.449 228 I N -0.025 120.595 120.570 0.082 0.000 2.118 228 I HA -0.272 3.898 4.170 0.001 0.000 0.241 228 I C 2.558 178.737 176.117 0.104 0.000 1.070 228 I CA 1.778 63.171 61.300 0.154 0.000 1.327 228 I CB -1.038 37.017 38.000 0.092 0.000 1.034 228 I HN 0.348 nan 8.210 nan 0.000 0.405 229 L N 1.733 122.978 121.223 0.037 0.000 2.013 229 L HA -0.276 4.065 4.340 0.001 0.000 0.212 229 L C 2.184 179.055 176.870 0.001 0.000 1.073 229 L CA 2.288 57.138 54.840 0.016 0.000 0.753 229 L CB -1.192 40.864 42.059 -0.005 0.000 0.890 229 L HN 0.254 nan 8.230 nan 0.000 0.432 230 N N -2.023 116.643 118.700 -0.056 0.000 2.104 230 N HA -0.260 4.481 4.740 0.001 0.000 0.190 230 N C 1.819 177.294 175.510 -0.059 0.000 1.024 230 N CA 1.664 54.651 53.050 -0.105 0.000 0.853 230 N CB -0.296 38.062 38.487 -0.216 0.000 1.008 230 N HN 0.444 nan 8.380 nan 0.000 0.424 231 Y N -0.082 120.227 120.300 0.015 0.000 2.181 231 Y HA -0.054 4.496 4.550 0.001 0.000 0.288 231 Y C 2.103 178.020 175.900 0.028 0.000 1.146 231 Y CA 0.990 59.103 58.100 0.022 0.000 1.164 231 Y CB -0.260 38.213 38.460 0.022 0.000 0.982 231 Y HN 0.173 nan 8.280 nan 0.000 0.515 232 M N -0.484 119.228 119.600 0.186 0.000 2.492 232 M HA -0.124 4.356 4.480 0.001 0.000 0.262 232 M C 1.780 178.152 176.300 0.119 0.000 1.090 232 M CA 1.138 56.515 55.300 0.129 0.000 1.110 232 M CB -0.934 31.724 32.600 0.097 0.000 1.407 232 M HN 0.382 nan 8.290 nan 0.000 0.470 233 Q N 0.147 119.997 119.800 0.084 0.000 2.172 233 Q HA -0.104 4.236 4.340 0.001 0.000 0.200 233 Q C 1.628 177.683 176.000 0.093 0.000 0.964 233 Q CA 0.912 56.750 55.803 0.058 0.000 0.855 233 Q CB 0.019 28.752 28.738 -0.009 0.000 0.918 233 Q HN 0.518 nan 8.270 nan 0.000 0.444 234 N N 0.657 119.411 118.700 0.091 0.000 2.166 234 N HA -0.120 4.621 4.740 0.001 0.000 0.186 234 N C 1.558 177.128 175.510 0.101 0.000 1.019 234 N CA 1.050 54.155 53.050 0.092 0.000 0.856 234 N CB -0.096 38.453 38.487 0.103 0.000 0.993 234 N HN 0.258 nan 8.380 nan 0.000 0.426 235 L N -0.646 120.645 121.223 0.113 0.000 2.509 235 L HA 0.085 4.425 4.340 0.001 0.000 0.222 235 L C 2.040 178.963 176.870 0.088 0.000 1.123 235 L CA 0.147 55.041 54.840 0.090 0.000 0.856 235 L CB -0.437 41.671 42.059 0.080 0.000 0.985 235 L HN 0.143 nan 8.230 nan 0.000 0.456 236 H N 1.034 120.120 119.070 0.027 0.000 2.292 236 H HA -0.227 4.330 4.556 0.001 0.000 0.292 236 H C 2.120 177.454 175.328 0.011 0.000 1.100 236 H CA 2.603 58.661 56.048 0.016 0.000 1.238 236 H CB -0.052 29.717 29.762 0.011 0.000 1.355 236 H HN 0.116 nan 8.280 nan 0.000 0.484 237 T N 0.671 115.216 114.554 -0.016 0.000 2.708 237 T HA -0.117 4.233 4.350 0.001 0.000 0.266 237 T C 2.113 176.767 174.700 -0.078 0.000 1.037 237 T CA 1.450 63.514 62.100 -0.061 0.000 1.146 237 T CB -0.137 68.750 68.868 0.031 0.000 0.865 237 T HN 0.354 nan 8.240 nan 0.000 0.435 238 R N 0.480 120.960 120.500 -0.033 0.000 2.096 238 R HA 0.048 4.389 4.340 0.001 0.000 0.235 238 R C 2.426 178.700 176.300 -0.043 0.000 1.127 238 R CA 0.989 57.075 56.100 -0.023 0.000 0.968 238 R CB -0.522 29.783 30.300 0.008 0.000 0.861 238 R HN 0.403 nan 8.270 nan 0.000 0.440 239 L N 0.117 121.301 121.223 -0.065 0.000 2.217 239 L HA -0.096 4.244 4.340 0.001 0.000 0.211 239 L C 2.133 178.940 176.870 -0.106 0.000 1.107 239 L CA 0.962 55.761 54.840 -0.067 0.000 0.783 239 L CB -0.190 41.839 42.059 -0.050 0.000 0.919 239 L HN -0.030 nan 8.230 nan 0.000 0.442 240 K N -0.224 120.070 120.400 -0.177 0.000 2.418 240 K HA -0.021 4.299 4.320 0.001 0.000 0.195 240 K C 0.477 177.017 176.600 -0.100 0.000 1.035 240 K CA 0.097 56.279 56.287 -0.175 0.000 1.003 240 K CB -0.035 32.292 32.500 -0.288 0.000 0.793 240 K HN 0.015 nan 8.250 nan 0.000 0.494 241 D N 0.638 120.993 120.400 -0.075 0.000 2.382 241 D HA -0.005 4.635 4.640 0.001 0.000 0.259 241 D C -1.882 174.398 176.300 -0.033 0.000 1.224 241 D CA -1.644 52.329 54.000 -0.045 0.000 0.894 241 D CB 1.380 42.161 40.800 -0.031 0.000 1.127 241 D HN 0.003 nan 8.370 nan 0.000 0.487 242 P HA 0.009 nan 4.420 nan 0.000 0.233 242 P C 0.645 177.936 177.300 -0.015 0.000 1.167 242 P CA 0.389 63.476 63.100 -0.022 0.000 0.770 242 P CB 0.450 32.138 31.700 -0.020 0.000 0.837 243 N N -0.374 118.319 118.700 -0.013 0.000 2.402 243 N HA 0.065 4.806 4.740 0.001 0.000 0.174 243 N C 0.666 176.174 175.510 -0.004 0.000 1.027 243 N CA 0.479 53.525 53.050 -0.007 0.000 0.891 243 N CB 0.122 38.606 38.487 -0.005 0.000 1.016 243 N HN 0.225 nan 8.380 nan 0.000 0.439 244 I N 1.869 122.436 120.570 -0.005 0.000 2.325 244 I HA 0.150 4.321 4.170 0.001 0.000 0.291 244 I C -0.100 176.017 176.117 -0.001 0.000 1.019 244 I CA -0.427 60.873 61.300 0.001 0.000 1.302 244 I CB 0.863 38.865 38.000 0.004 0.000 1.401 244 I HN -0.316 nan 8.210 nan 0.000 0.485 245 K N 6.843 127.245 120.400 0.003 0.000 2.248 245 K HA 0.502 4.822 4.320 0.001 0.000 0.281 245 K C -0.718 175.889 176.600 0.011 0.000 1.054 245 K CA -0.581 55.707 56.287 0.001 0.000 0.903 245 K CB 1.219 33.716 32.500 -0.005 0.000 1.077 245 K HN 0.509 nan 8.250 nan 0.000 0.474 246 Q N 0.702 120.510 119.800 0.013 0.000 2.399 246 Q HA 0.718 5.059 4.340 0.001 0.000 0.276 246 Q C -1.372 174.647 176.000 0.031 0.000 1.098 246 Q CA -0.914 54.907 55.803 0.031 0.000 0.827 246 Q CB 2.457 31.215 28.738 0.034 0.000 1.386 246 Q HN 0.714 nan 8.270 nan 0.000 0.443 247 A N 1.460 124.313 122.820 0.056 0.000 2.422 247 A HA 0.716 5.037 4.320 0.001 0.000 0.302 247 A C -1.313 176.315 177.584 0.073 0.000 1.041 247 A CA -0.550 51.520 52.037 0.056 0.000 0.708 247 A CB 0.874 19.907 19.000 0.055 0.000 1.257 247 A HN 0.683 nan 8.150 nan 0.000 0.414 248 I N 2.718 123.315 120.570 0.044 0.000 2.339 248 I HA 0.390 4.560 4.170 0.001 0.000 0.290 248 I C -0.766 175.340 176.117 -0.019 0.000 0.994 248 I CA -0.233 61.075 61.300 0.014 0.000 1.191 248 I CB 1.399 39.403 38.000 0.005 0.000 1.343 248 I HN 0.493 nan 8.210 nan 0.000 0.458 249 I N 5.397 125.885 120.570 -0.137 0.000 2.406 249 I HA 0.319 4.490 4.170 0.001 0.000 0.290 249 I C -0.132 175.633 176.117 -0.586 0.000 0.999 249 I CA -0.146 60.982 61.300 -0.287 0.000 1.124 249 I CB 1.745 39.623 38.000 -0.203 0.000 1.289 249 I HN 0.483 nan 8.210 nan 0.000 0.441 250 S N 4.976 120.444 115.700 -0.387 0.000 2.608 250 S HA 0.281 4.751 4.470 0.001 0.000 0.291 250 S C 0.700 175.127 174.600 -0.289 0.000 1.146 250 S CA -0.672 57.319 58.200 -0.349 0.000 1.043 250 S CB 1.981 65.215 63.200 0.057 0.000 1.037 250 S HN 0.598 nan 8.310 nan 0.000 0.520 251 L N 1.574 122.649 121.223 -0.246 0.000 2.079 251 L HA 0.054 4.395 4.340 0.001 0.000 0.210 251 L C 0.319 177.232 176.870 0.071 0.000 1.081 251 L CA 2.071 56.904 54.840 -0.011 0.000 0.752 251 L CB -0.261 41.818 42.059 0.032 0.000 0.896 251 L HN 0.818 nan 8.230 nan 0.000 0.433 252 D N -3.792 116.631 120.400 0.038 0.000 2.717 252 D HA 0.454 5.095 4.640 0.001 0.000 0.223 252 D C 0.671 176.984 176.300 0.022 0.000 1.240 252 D CA 0.145 54.153 54.000 0.013 0.000 0.801 252 D CB 1.392 42.155 40.800 -0.061 0.000 1.556 252 D HN 0.048 nan 8.370 nan 0.000 0.462 253 A N 2.431 125.255 122.820 0.007 0.000 1.948 253 A HA -0.191 4.130 4.320 0.001 0.000 0.220 253 A C 1.934 179.566 177.584 0.081 0.000 1.177 253 A CA 1.997 54.054 52.037 0.033 0.000 0.636 253 A CB -0.600 18.410 19.000 0.016 0.000 0.815 253 A HN 0.651 nan 8.150 nan 0.000 0.449 254 M N -1.046 118.588 119.600 0.056 0.000 2.156 254 M HA 0.002 4.482 4.480 0.001 0.000 0.264 254 M C 1.875 178.208 176.300 0.054 0.000 1.067 254 M CA 1.515 56.850 55.300 0.058 0.000 1.131 254 M CB -0.534 32.102 32.600 0.061 0.000 1.368 254 M HN 0.381 nan 8.290 nan 0.000 0.416 255 L N -0.778 120.475 121.223 0.049 0.000 2.046 255 L HA -0.180 4.160 4.340 0.001 0.000 0.208 255 L C 2.267 179.168 176.870 0.052 0.000 1.077 255 L CA 2.172 57.036 54.840 0.041 0.000 0.747 255 L CB -1.216 40.858 42.059 0.026 0.000 0.896 255 L HN 0.499 nan 8.230 nan 0.000 0.432 256 H N -0.550 118.498 119.070 -0.037 0.000 2.353 256 H HA -0.181 4.375 4.556 0.001 0.000 0.298 256 H C 2.073 177.383 175.328 -0.029 0.000 1.103 256 H CA 2.428 58.448 56.048 -0.048 0.000 1.293 256 H CB -0.209 29.519 29.762 -0.056 0.000 1.372 256 H HN 0.410 nan 8.280 nan 0.000 0.501 257 L N -0.737 120.499 121.223 0.021 0.000 2.083 257 L HA -0.131 4.209 4.340 0.001 0.000 0.209 257 L C 2.752 179.588 176.870 -0.057 0.000 1.083 257 L CA 0.913 55.732 54.840 -0.034 0.000 0.752 257 L CB -0.595 41.470 42.059 0.010 0.000 0.899 257 L HN 0.411 nan 8.230 nan 0.000 0.433 258 A N 0.195 122.995 122.820 -0.032 0.000 1.930 258 A HA -0.144 4.177 4.320 0.001 0.000 0.217 258 A C 2.156 179.717 177.584 -0.039 0.000 1.175 258 A CA 1.045 53.068 52.037 -0.024 0.000 0.627 258 A CB -0.353 18.647 19.000 0.000 0.000 0.815 258 A HN 0.242 nan 8.150 nan 0.000 0.443 259 I N 0.187 120.712 120.570 -0.075 0.000 2.142 259 I HA -0.246 3.924 4.170 0.001 0.000 0.240 259 I C 2.491 178.538 176.117 -0.117 0.000 1.078 259 I CA 1.329 62.569 61.300 -0.099 0.000 1.343 259 I CB -1.490 36.413 38.000 -0.163 0.000 1.046 259 I HN 0.297 nan 8.210 nan 0.000 0.405 260 L N 0.118 121.221 121.223 -0.199 0.000 2.079 260 L HA -0.242 4.099 4.340 0.001 0.000 0.210 260 L C 2.752 179.612 176.870 -0.018 0.000 1.081 260 L CA 1.542 56.302 54.840 -0.133 0.000 0.752 260 L CB -0.651 41.310 42.059 -0.165 0.000 0.896 260 L HN 0.268 nan 8.230 nan 0.000 0.433 261 S N -0.602 115.083 115.700 -0.026 0.000 2.387 261 S HA -0.101 4.370 4.470 0.001 0.000 0.226 261 S C 1.922 176.556 174.600 0.057 0.000 1.026 261 S CA 0.865 59.068 58.200 0.005 0.000 0.972 261 S CB -0.001 63.179 63.200 -0.033 0.000 0.814 261 S HN 0.181 nan 8.310 nan 0.000 0.477 262 V N 1.879 121.812 119.914 0.032 0.000 2.427 262 V HA -0.070 4.050 4.120 0.001 0.000 0.248 262 V C 2.331 178.461 176.094 0.060 0.000 1.051 262 V CA 1.148 63.474 62.300 0.043 0.000 1.048 262 V CB -0.560 31.281 31.823 0.031 0.000 0.666 262 V HN 0.376 nan 8.190 nan 0.000 0.456 263 L N -1.064 120.189 121.223 0.050 0.000 2.046 263 L HA -0.157 4.184 4.340 0.001 0.000 0.208 263 L C 2.228 179.143 176.870 0.075 0.000 1.077 263 L CA 1.884 56.755 54.840 0.052 0.000 0.747 263 L CB -1.294 40.775 42.059 0.016 0.000 0.896 263 L HN 0.423 nan 8.230 nan 0.000 0.432 264 Y N 0.596 120.886 120.300 -0.016 0.000 2.128 264 Y HA -0.306 4.244 4.550 0.001 0.000 0.284 264 Y C 2.754 178.653 175.900 -0.002 0.000 1.154 264 Y CA 2.158 60.252 58.100 -0.010 0.000 1.149 264 Y CB 0.010 38.459 38.460 -0.018 0.000 0.976 264 Y HN 0.315 nan 8.280 nan 0.000 0.505 265 E N 0.071 120.399 120.200 0.214 0.000 2.085 265 E HA -0.226 4.124 4.350 0.001 0.000 0.194 265 E C 1.658 178.274 176.600 0.027 0.000 0.994 265 E CA 1.552 58.022 56.400 0.117 0.000 0.801 265 E CB -0.309 29.442 29.700 0.085 0.000 0.743 265 E HN 0.555 nan 8.360 nan 0.000 0.453 266 L N 0.352 121.592 121.223 0.029 0.000 2.612 266 L HA 0.112 4.453 4.340 0.001 0.000 0.230 266 L C 0.090 177.007 176.870 0.079 0.000 1.140 266 L CA -0.023 54.836 54.840 0.031 0.000 0.896 266 L CB -0.329 41.779 42.059 0.082 0.000 1.065 266 L HN 0.180 nan 8.230 nan 0.000 0.447 267 N N 0.338 119.028 118.700 -0.018 0.000 2.735 267 N HA -0.199 4.542 4.740 0.001 0.000 0.248 267 N C -0.382 175.113 175.510 -0.025 0.000 1.083 267 N CA 0.441 53.454 53.050 -0.063 0.000 0.703 267 N CB -1.006 37.459 38.487 -0.036 0.000 1.005 267 N HN 0.294 nan 8.380 nan 0.000 0.550 268 I N 1.505 122.069 120.570 -0.010 0.000 2.282 268 I HA 0.089 4.259 4.170 0.001 0.000 0.290 268 I C 0.762 176.859 176.117 -0.032 0.000 1.090 268 I CA -0.506 60.785 61.300 -0.014 0.000 1.231 268 I CB 0.231 38.242 38.000 0.017 0.000 1.434 268 I HN 0.143 nan 8.210 nan 0.000 0.487 269 E N 7.077 127.251 120.200 -0.045 0.000 2.349 269 E HA 0.580 4.930 4.350 0.001 0.000 0.265 269 E C -0.790 175.798 176.600 -0.019 0.000 1.064 269 E CA -0.579 55.798 56.400 -0.039 0.000 0.886 269 E CB 1.816 31.488 29.700 -0.048 0.000 1.036 269 E HN 0.438 nan 8.360 nan 0.000 0.413 270 I N 2.271 122.837 120.570 -0.007 0.000 2.498 270 I HA 0.205 4.376 4.170 0.001 0.000 0.290 270 I C -1.902 174.218 176.117 0.006 0.000 1.032 270 I CA -2.219 59.084 61.300 0.003 0.000 1.073 270 I CB 2.514 40.522 38.000 0.013 0.000 1.251 270 I HN 0.524 nan 8.210 nan 0.000 0.426 271 P HA 0.123 nan 4.420 nan 0.000 0.258 271 P C 0.835 178.131 177.300 -0.006 0.000 1.416 271 P CA 0.091 63.193 63.100 0.003 0.000 0.927 271 P CB 0.333 32.036 31.700 0.006 0.000 1.444 272 K N 0.894 121.288 120.400 -0.010 0.000 1.985 272 K HA -0.132 4.189 4.320 0.001 0.000 0.210 272 K C 1.181 177.769 176.600 -0.020 0.000 1.047 272 K CA 1.714 57.992 56.287 -0.015 0.000 0.932 272 K CB -0.029 32.460 32.500 -0.019 0.000 0.716 272 K HN -0.023 nan 8.250 nan 0.000 0.439 273 D N -0.354 120.032 120.400 -0.024 0.000 2.149 273 D HA -0.008 4.632 4.640 0.001 0.000 0.206 273 D C 0.309 176.596 176.300 -0.021 0.000 0.967 273 D CA 0.710 54.692 54.000 -0.030 0.000 0.848 273 D CB 0.370 41.143 40.800 -0.044 0.000 0.998 273 D HN -0.013 nan 8.370 nan 0.000 0.474 274 V N 1.056 120.962 119.914 -0.012 0.000 2.841 274 V HA 0.311 4.431 4.120 0.001 0.000 0.310 274 V C -0.114 175.983 176.094 0.006 0.000 1.090 274 V CA -0.740 61.559 62.300 -0.001 0.000 0.930 274 V CB 2.537 34.362 31.823 0.003 0.000 1.014 274 V HN -0.052 nan 8.190 nan 0.000 0.425 275 M N 3.506 123.112 119.600 0.010 0.000 2.235 275 M HA 0.534 5.015 4.480 0.001 0.000 0.351 275 M C 0.136 176.456 176.300 0.033 0.000 1.178 275 M CA 0.060 55.370 55.300 0.017 0.000 1.143 275 M CB 1.695 34.298 32.600 0.005 0.000 1.530 275 M HN 0.964 nan 8.290 nan 0.000 0.461 276 T N 0.061 114.645 114.554 0.050 0.000 2.906 276 T HA 0.939 5.290 4.350 0.001 0.000 0.295 276 T C -1.010 173.725 174.700 0.059 0.000 1.061 276 T CA -0.912 61.245 62.100 0.094 0.000 1.000 276 T CB 2.128 71.088 68.868 0.152 0.000 1.103 276 T HN 0.862 nan 8.240 nan 0.000 0.486 277 A N 0.799 123.607 122.820 -0.021 0.000 2.601 277 A HA 0.926 5.247 4.320 0.001 0.000 0.291 277 A C -0.329 176.922 177.584 -0.555 0.000 1.075 277 A CA -0.555 51.327 52.037 -0.258 0.000 0.671 277 A CB 1.564 20.454 19.000 -0.184 0.000 1.277 277 A HN 1.263 nan 8.150 nan 0.000 0.417 278 T N -0.884 113.265 114.554 -0.675 0.000 2.648 278 T HA 0.730 5.080 4.350 0.001 0.000 0.304 278 T C -1.777 172.522 174.700 -0.668 0.000 1.312 278 T CA -0.315 61.377 62.100 -0.680 0.000 1.023 278 T CB 0.552 68.939 68.868 -0.800 0.000 1.612 278 T HN 0.671 nan 8.240 nan 0.000 0.487 279 F N 1.933 121.756 119.950 -0.211 0.000 2.538 279 F HA 0.647 5.174 4.527 0.001 0.000 0.325 279 F C 0.561 176.277 175.800 -0.140 0.000 1.066 279 F CA -0.549 57.367 58.000 -0.141 0.000 0.946 279 F CB 1.434 40.365 39.000 -0.115 0.000 1.199 279 F HN 0.760 nan 8.300 nan 0.000 0.473 280 N N 1.785 120.528 118.700 0.072 0.000 2.781 280 N HA -0.202 4.538 4.740 0.001 0.000 0.267 280 N C -1.277 174.245 175.510 0.020 0.000 1.172 280 N CA -0.083 52.985 53.050 0.030 0.000 0.659 280 N CB -1.165 37.303 38.487 -0.031 0.000 0.941 280 N HN 0.697 nan 8.380 nan 0.000 0.563 281 D N 0.935 121.344 120.400 0.016 0.000 2.450 281 D HA 0.512 5.153 4.640 0.001 0.000 0.247 281 D C 0.289 176.616 176.300 0.046 0.000 1.162 281 D CA 1.291 55.297 54.000 0.010 0.000 0.879 281 D CB 0.530 41.330 40.800 -0.001 0.000 1.163 281 D HN 0.645 nan 8.370 nan 0.000 0.472 282 S N 2.670 118.404 115.700 0.056 0.000 2.755 282 S HA 0.128 4.598 4.470 0.001 0.000 0.286 282 S C 0.364 175.049 174.600 0.143 0.000 1.207 282 S CA -0.762 57.498 58.200 0.100 0.000 0.892 282 S CB -0.096 63.165 63.200 0.103 0.000 1.240 282 S HN 0.358 nan 8.310 nan 0.000 0.525 283 Y N 1.208 121.516 120.300 0.013 0.000 2.274 283 Y HA 0.147 4.697 4.550 0.000 0.000 0.290 283 Y C 2.038 177.946 175.900 0.013 0.000 1.145 283 Y CA 1.572 59.678 58.100 0.010 0.000 1.203 283 Y CB -0.617 37.849 38.460 0.011 0.000 0.984 283 Y HN 0.545 nan 8.280 nan 0.000 0.533 284 L N -0.838 120.444 121.223 0.098 0.000 2.191 284 L HA -0.217 4.124 4.340 0.001 0.000 0.212 284 L C 2.242 179.110 176.870 -0.003 0.000 1.103 284 L CA 1.906 56.764 54.840 0.030 0.000 0.769 284 L CB -1.063 41.032 42.059 0.060 0.000 0.908 284 L HN 0.317 nan 8.230 nan 0.000 0.438 285 T N -4.279 110.275 114.554 0.000 0.000 3.044 285 T HA -0.092 4.258 4.350 0.001 0.000 0.255 285 T C 1.624 176.295 174.700 -0.048 0.000 1.073 285 T CA 0.486 62.578 62.100 -0.014 0.000 1.125 285 T CB 0.085 68.937 68.868 -0.026 0.000 0.908 285 T HN 0.300 nan 8.240 nan 0.000 0.480 286 E N 1.918 122.075 120.200 -0.071 0.000 2.106 286 E HA -0.069 4.281 4.350 0.001 0.000 0.192 286 E C 1.559 178.049 176.600 -0.182 0.000 0.984 286 E CA 1.201 57.538 56.400 -0.106 0.000 0.806 286 E CB -0.227 29.428 29.700 -0.075 0.000 0.750 286 E HN 0.852 nan 8.360 nan 0.000 0.458 287 I N -2.161 118.241 120.570 -0.281 0.000 3.816 287 I HA 0.481 4.652 4.170 0.001 0.000 0.334 287 I C 0.382 176.406 176.117 -0.155 0.000 1.551 287 I CA -0.772 60.365 61.300 -0.272 0.000 1.153 287 I CB 0.675 38.397 38.000 -0.464 0.000 1.197 287 I HN -0.068 nan 8.210 nan 0.000 0.439 288 A N 0.783 123.546 122.820 -0.094 0.000 2.346 288 A HA 0.568 4.889 4.320 0.001 0.000 0.255 288 A C 0.414 177.978 177.584 -0.034 0.000 1.113 288 A CA -0.142 51.867 52.037 -0.045 0.000 0.798 288 A CB 0.249 19.251 19.000 0.003 0.000 1.073 288 A HN 0.403 nan 8.150 nan 0.000 0.502 289 S N 2.357 118.046 115.700 -0.018 0.000 2.505 289 S HA 0.468 4.938 4.470 0.001 0.000 0.280 289 S C -2.333 172.290 174.600 0.039 0.000 1.197 289 S CA -0.823 57.383 58.200 0.011 0.000 1.138 289 S CB 0.464 63.668 63.200 0.007 0.000 1.010 289 S HN 0.646 nan 8.310 nan 0.000 0.480 290 P HA 0.489 nan 4.420 nan 0.000 0.280 290 P C -3.096 174.208 177.300 0.008 0.000 1.272 290 P CA -2.342 60.768 63.100 0.018 0.000 0.819 290 P CB -0.268 31.445 31.700 0.021 0.000 1.122 291 P HA 0.013 nan 4.420 nan 0.000 0.263 291 P C -0.220 177.078 177.300 -0.003 0.000 1.175 291 P CA 0.754 63.842 63.100 -0.020 0.000 0.761 291 P CB 0.083 31.765 31.700 -0.030 0.000 0.794 292 Q N 1.687 121.484 119.800 -0.005 0.000 2.241 292 Q HA 0.239 4.580 4.340 0.001 0.000 0.254 292 Q C 0.009 175.972 176.000 -0.061 0.000 0.917 292 Q CA -0.178 55.621 55.803 -0.007 0.000 0.919 292 Q CB 0.760 29.504 28.738 0.010 0.000 1.237 292 Q HN 0.342 nan 8.270 nan 0.000 0.434 293 T N 1.562 116.074 114.554 -0.069 0.000 2.902 293 T HA 0.176 4.526 4.350 0.001 0.000 0.301 293 T C -0.104 174.476 174.700 -0.200 0.000 1.012 293 T CA 0.147 62.173 62.100 -0.122 0.000 1.151 293 T CB 0.006 68.822 68.868 -0.087 0.000 0.946 293 T HN 0.567 nan 8.240 nan 0.000 0.542 294 C N 4.490 123.661 119.300 -0.215 0.000 3.170 294 C HA 0.520 4.980 4.460 0.001 0.000 0.319 294 C C -1.141 173.715 174.990 -0.223 0.000 1.260 294 C CA -1.049 57.817 59.018 -0.253 0.000 1.374 294 C CB 0.989 28.623 27.740 -0.177 0.000 1.739 294 C HN 0.751 nan 8.230 nan 0.000 0.479 295 I N 3.900 124.320 120.570 -0.251 0.000 2.337 295 I HA 0.196 4.367 4.170 0.001 0.000 0.291 295 I C 0.317 176.422 176.117 -0.019 0.000 1.046 295 I CA 0.414 61.647 61.300 -0.112 0.000 1.324 295 I CB 0.591 38.576 38.000 -0.025 0.000 1.409 295 I HN 0.651 nan 8.210 nan 0.000 0.494 296 D N 7.328 127.721 120.400 -0.011 0.000 2.346 296 D HA 0.073 4.713 4.640 0.001 0.000 0.260 296 D C 1.079 177.411 176.300 0.054 0.000 1.252 296 D CA -0.109 53.904 54.000 0.022 0.000 0.895 296 D CB 0.620 41.427 40.800 0.011 0.000 1.097 296 D HN 0.534 nan 8.370 nan 0.000 0.489 297 I N -0.065 120.555 120.570 0.083 0.000 3.861 297 I HA 0.159 4.329 4.170 0.001 0.000 0.329 297 I C 0.084 176.273 176.117 0.120 0.000 1.321 297 I CA -0.571 60.792 61.300 0.105 0.000 1.126 297 I CB -0.110 37.951 38.000 0.101 0.000 1.018 297 I HN 0.042 nan 8.210 nan 0.000 0.407 298 K N 0.575 121.030 120.400 0.093 0.000 3.393 298 K HA -0.130 4.191 4.320 0.001 0.000 0.272 298 K C -1.628 175.010 176.600 0.064 0.000 1.004 298 K CA 0.647 56.974 56.287 0.067 0.000 0.764 298 K CB -1.350 31.180 32.500 0.050 0.000 1.373 298 K HN 0.367 nan 8.250 nan 0.000 0.458 299 P HA -0.170 nan 4.420 nan 0.000 0.217 299 P C 1.417 178.655 177.300 -0.103 0.000 1.151 299 P CA 1.013 64.084 63.100 -0.049 0.000 0.828 299 P CB 0.101 31.729 31.700 -0.119 0.000 0.788 300 R N -0.947 119.520 120.500 -0.054 0.000 2.073 300 R HA -0.077 4.264 4.340 0.001 0.000 0.234 300 R C 2.439 178.720 176.300 -0.032 0.000 1.134 300 R CA 1.494 57.566 56.100 -0.047 0.000 0.952 300 R CB -0.625 29.660 30.300 -0.025 0.000 0.850 300 R HN 0.001 nan 8.270 nan 0.000 0.433 301 M N 0.729 120.321 119.600 -0.012 0.000 2.175 301 M HA -0.147 4.334 4.480 0.001 0.000 0.264 301 M C 2.173 178.471 176.300 -0.004 0.000 1.063 301 M CA 1.335 56.633 55.300 -0.002 0.000 1.119 301 M CB -0.597 32.009 32.600 0.010 0.000 1.377 301 M HN 0.328 nan 8.290 nan 0.000 0.415 302 L N -0.273 120.948 121.223 -0.003 0.000 2.042 302 L HA -0.145 4.195 4.340 0.001 0.000 0.210 302 L C 2.189 179.044 176.870 -0.025 0.000 1.076 302 L CA 1.809 56.650 54.840 0.002 0.000 0.749 302 L CB -0.882 41.191 42.059 0.024 0.000 0.893 302 L HN 0.378 nan 8.230 nan 0.000 0.432 303 G N -1.328 107.437 108.800 -0.058 0.000 2.418 303 G HA2 -0.277 3.683 3.960 0.001 0.000 0.217 303 G HA3 -0.277 3.683 3.960 0.001 0.000 0.217 303 G C 1.399 176.279 174.900 -0.035 0.000 1.158 303 G CA 0.715 45.779 45.100 -0.059 0.000 0.771 303 G HN 0.501 nan 8.290 nan 0.000 0.545 304 Q N -0.497 119.288 119.800 -0.025 0.000 2.119 304 Q HA -0.066 4.274 4.340 0.001 0.000 0.201 304 Q C 2.752 178.740 176.000 -0.021 0.000 0.972 304 Q CA 0.963 56.757 55.803 -0.016 0.000 0.847 304 Q CB -0.076 28.659 28.738 -0.004 0.000 0.903 304 Q HN 0.364 nan 8.270 nan 0.000 0.433 305 Q N -0.160 119.629 119.800 -0.018 0.000 2.172 305 Q HA -0.041 4.300 4.340 0.001 0.000 0.200 305 Q C 1.960 177.943 176.000 -0.029 0.000 0.964 305 Q CA 1.233 57.024 55.803 -0.019 0.000 0.855 305 Q CB -0.128 28.607 28.738 -0.005 0.000 0.918 305 Q HN 0.363 nan 8.270 nan 0.000 0.444 306 A N 0.727 123.530 122.820 -0.028 0.000 1.872 306 A HA -0.017 4.303 4.320 0.001 0.000 0.214 306 A C 2.353 179.903 177.584 -0.058 0.000 1.187 306 A CA 1.587 53.603 52.037 -0.035 0.000 0.614 306 A CB -1.106 17.880 19.000 -0.023 0.000 0.826 306 A HN 0.414 nan 8.150 nan 0.000 0.442 307 G N -0.346 108.418 108.800 -0.059 0.000 2.476 307 G HA2 -0.233 3.727 3.960 0.001 0.000 0.218 307 G HA3 -0.233 3.727 3.960 0.001 0.000 0.218 307 G C 1.844 176.664 174.900 -0.134 0.000 1.164 307 G CA 1.515 46.564 45.100 -0.085 0.000 0.768 307 G HN 0.488 nan 8.290 nan 0.000 0.560 308 S N 1.071 116.704 115.700 -0.113 0.000 2.368 308 S HA 0.011 4.481 4.470 0.001 0.000 0.225 308 S C 2.808 177.326 174.600 -0.136 0.000 1.030 308 S CA 1.224 59.338 58.200 -0.143 0.000 0.999 308 S CB -0.454 62.691 63.200 -0.092 0.000 0.844 308 S HN 0.620 nan 8.310 nan 0.000 0.459 309 A N 1.103 123.864 122.820 -0.097 0.000 1.908 309 A HA -0.088 4.233 4.320 0.001 0.000 0.218 309 A C 2.114 179.635 177.584 -0.105 0.000 1.181 309 A CA 1.390 53.377 52.037 -0.084 0.000 0.627 309 A CB -0.611 18.355 19.000 -0.057 0.000 0.818 309 A HN 0.427 nan 8.150 nan 0.000 0.445 310 I N -1.043 119.452 120.570 -0.125 0.000 2.353 310 I HA -0.116 4.055 4.170 0.001 0.000 0.248 310 I C 1.944 177.932 176.117 -0.215 0.000 1.119 310 I CA 0.896 62.110 61.300 -0.144 0.000 1.417 310 I CB -0.226 37.697 38.000 -0.128 0.000 1.078 310 I HN 0.184 nan 8.210 nan 0.000 0.421 311 L N 0.392 121.442 121.223 -0.288 0.000 2.083 311 L HA -0.195 4.146 4.340 0.001 0.000 0.209 311 L C 2.100 178.836 176.870 -0.223 0.000 1.083 311 L CA 1.780 56.399 54.840 -0.369 0.000 0.752 311 L CB -1.508 40.287 42.059 -0.440 0.000 0.899 311 L HN 0.362 nan 8.230 nan 0.000 0.433 312 N N -0.921 117.678 118.700 -0.168 0.000 2.244 312 N HA -0.131 4.609 4.740 0.001 0.000 0.183 312 N C 1.722 177.184 175.510 -0.081 0.000 1.016 312 N CA 0.483 53.470 53.050 -0.106 0.000 0.866 312 N CB 0.111 38.545 38.487 -0.087 0.000 0.980 312 N HN 0.191 nan 8.380 nan 0.000 0.430 313 I N 1.149 121.665 120.570 -0.089 0.000 2.315 313 I HA -0.166 4.005 4.170 0.001 0.000 0.248 313 I C 1.925 178.010 176.117 -0.054 0.000 1.117 313 I CA 1.187 62.450 61.300 -0.063 0.000 1.404 313 I CB -0.727 37.237 38.000 -0.059 0.000 1.071 313 I HN 0.223 nan 8.210 nan 0.000 0.419 314 L N -0.055 121.120 121.223 -0.080 0.000 2.313 314 L HA -0.126 4.215 4.340 0.001 0.000 0.214 314 L C 2.338 179.193 176.870 -0.025 0.000 1.119 314 L CA 0.843 55.647 54.840 -0.059 0.000 0.809 314 L CB -0.358 41.641 42.059 -0.100 0.000 0.933 314 L HN 0.151 nan 8.230 nan 0.000 0.449 315 K N -0.711 119.672 120.400 -0.028 0.000 2.243 315 K HA 0.050 4.370 4.320 0.001 0.000 0.201 315 K C 0.367 176.967 176.600 0.000 0.000 1.051 315 K CA 0.414 56.702 56.287 0.002 0.000 0.970 315 K CB 0.401 32.899 32.500 -0.003 0.000 0.755 315 K HN 0.279 nan 8.250 nan 0.000 0.465 321 V N 2.247 122.132 119.914 -0.048 0.000 2.443 321 V HA 0.472 4.592 4.120 0.001 0.000 0.293 321 V C 0.609 176.673 176.094 -0.050 0.000 1.021 321 V CA -0.785 61.482 62.300 -0.054 0.000 0.848 321 V CB 1.655 33.430 31.823 -0.080 0.000 0.998 321 V HN 0.058 nan 8.190 nan 0.000 0.424 322 I N 3.487 124.033 120.570 -0.040 0.000 2.587 322 I HA 0.079 4.249 4.170 0.001 0.000 0.284 322 I C 1.463 177.561 176.117 -0.032 0.000 1.134 322 I CA 0.466 61.745 61.300 -0.035 0.000 1.410 322 I CB 0.510 38.495 38.000 -0.026 0.000 1.392 322 I HN 0.760 nan 8.210 nan 0.000 0.545 323 E N 4.987 125.156 120.200 -0.050 0.000 2.112 323 E HA 0.019 4.370 4.350 0.001 0.000 0.190 323 E C -0.215 176.368 176.600 -0.028 0.000 0.979 323 E CA 0.605 56.964 56.400 -0.069 0.000 0.814 323 E CB 0.485 30.091 29.700 -0.157 0.000 0.762 323 E HN 0.447 nan 8.360 nan 0.000 0.460 324 L N 0.314 121.522 121.223 -0.024 0.000 2.493 324 L HA 0.336 4.677 4.340 0.001 0.000 0.265 324 L C -1.654 175.222 176.870 0.010 0.000 0.954 324 L CA -0.778 54.065 54.840 0.004 0.000 0.844 324 L CB 2.199 44.239 42.059 -0.032 0.000 1.302 324 L HN -0.279 nan 8.230 nan 0.000 0.405 325 V N 5.587 125.520 119.914 0.031 0.000 2.459 325 V HA 0.571 4.691 4.120 0.001 0.000 0.295 325 V C -0.289 175.825 176.094 0.033 0.000 1.029 325 V CA -0.613 61.700 62.300 0.023 0.000 0.874 325 V CB 1.748 33.582 31.823 0.019 0.000 0.985 325 V HN 0.484 nan 8.190 nan 0.000 0.438 326 I N 5.512 126.097 120.570 0.025 0.000 2.339 326 I HA 0.454 4.625 4.170 0.001 0.000 0.290 326 I C -0.365 175.770 176.117 0.030 0.000 0.994 326 I CA -0.505 60.812 61.300 0.030 0.000 1.191 326 I CB 1.667 39.681 38.000 0.022 0.000 1.343 326 I HN 0.460 nan 8.210 nan 0.000 0.458 327 I N 6.421 127.015 120.570 0.039 0.000 2.321 327 I HA 0.129 4.300 4.170 0.001 0.000 0.291 327 I C 0.481 176.622 176.117 0.041 0.000 0.998 327 I CA -0.423 60.900 61.300 0.038 0.000 1.227 327 I CB 0.794 38.821 38.000 0.044 0.000 1.368 327 I HN 0.493 nan 8.210 nan 0.000 0.466 328 D N 4.537 124.957 120.400 0.034 0.000 2.400 328 D HA 0.100 4.741 4.640 0.001 0.000 0.238 328 D C -0.107 176.217 176.300 0.040 0.000 1.157 328 D CA -0.241 53.779 54.000 0.034 0.000 0.889 328 D CB 0.930 41.745 40.800 0.026 0.000 1.199 328 D HN 0.506 nan 8.370 nan 0.000 0.436 329 T N -1.962 112.618 114.554 0.043 0.000 2.942 329 T HA 0.582 4.933 4.350 0.001 0.000 0.289 329 T C -0.444 174.274 174.700 0.030 0.000 1.044 329 T CA -1.058 61.071 62.100 0.047 0.000 1.023 329 T CB 2.144 71.054 68.868 0.071 0.000 1.123 329 T HN 0.594 nan 8.240 nan 0.000 0.512 330 E N 0.854 121.065 120.200 0.018 0.000 2.246 330 E HA 0.446 4.796 4.350 0.001 0.000 0.266 330 E C -1.403 175.178 176.600 -0.031 0.000 0.880 330 E CA -0.987 55.410 56.400 -0.004 0.000 0.762 330 E CB 1.780 31.478 29.700 -0.004 0.000 1.180 330 E HN 0.625 nan 8.360 nan 0.000 0.416 331 L N 4.417 125.607 121.223 -0.056 0.000 2.462 331 L HA 0.232 4.573 4.340 0.001 0.000 0.272 331 L C -0.906 175.888 176.870 -0.126 0.000 1.166 331 L CA 0.468 55.238 54.840 -0.116 0.000 0.880 331 L CB 0.278 42.250 42.059 -0.145 0.000 1.142 331 L HN 0.374 nan 8.230 nan 0.000 0.473 332 K N 7.357 127.669 120.400 -0.147 0.000 2.425 332 K HA 0.419 4.739 4.320 0.001 0.000 0.259 332 K C -0.925 175.575 176.600 -0.166 0.000 0.978 332 K CA -0.372 55.840 56.287 -0.124 0.000 0.883 332 K CB 1.312 33.763 32.500 -0.083 0.000 1.110 332 K HN 0.597 nan 8.250 nan 0.000 0.436 333 I N 3.946 124.415 120.570 -0.170 0.000 2.342 333 I HA 0.300 4.471 4.170 0.001 0.000 0.291 333 I C 0.745 176.818 176.117 -0.075 0.000 1.010 333 I CA -0.280 60.916 61.300 -0.174 0.000 1.308 333 I CB 0.698 38.594 38.000 -0.175 0.000 1.400 333 I HN 0.321 nan 8.210 nan 0.000 0.488 334 R N 3.446 123.917 120.500 -0.048 0.000 3.121 334 R HA 0.342 4.682 4.340 0.001 0.000 0.242 334 R C 0.712 177.015 176.300 0.005 0.000 1.402 334 R CA -1.061 55.026 56.100 -0.021 0.000 1.042 334 R CB 0.552 30.835 30.300 -0.029 0.000 1.410 334 R HN 0.268 nan 8.270 nan 0.000 0.494 335 K N 1.131 121.534 120.400 0.004 0.000 2.160 335 K HA -0.147 4.174 4.320 0.001 0.000 0.206 335 K C 1.717 178.329 176.600 0.020 0.000 1.047 335 K CA 2.369 58.663 56.287 0.012 0.000 0.930 335 K CB -0.385 32.118 32.500 0.006 0.000 0.720 335 K HN 0.541 nan 8.250 nan 0.000 0.450 336 S N -1.337 114.377 115.700 0.023 0.000 2.507 336 S HA -0.100 4.371 4.470 0.001 0.000 0.235 336 S C 1.429 176.051 174.600 0.038 0.000 0.988 336 S CA 1.272 59.492 58.200 0.033 0.000 0.944 336 S CB -0.650 62.579 63.200 0.049 0.000 0.762 336 S HN 0.492 nan 8.310 nan 0.000 0.526 337 T N -2.849 111.737 114.554 0.054 0.000 3.084 337 T HA 0.351 4.702 4.350 0.001 0.000 0.270 337 T C 0.332 175.056 174.700 0.041 0.000 1.008 337 T CA -0.397 61.742 62.100 0.066 0.000 0.900 337 T CB -0.008 68.969 68.868 0.182 0.000 1.084 337 T HN 0.266 nan 8.240 nan 0.000 0.538 338 Q N 2.630 122.451 119.800 0.036 0.000 2.963 338 Q HA 0.351 4.692 4.340 0.001 0.000 0.262 338 Q C 1.270 177.274 176.000 0.006 0.000 1.318 338 Q CA -0.437 55.381 55.803 0.025 0.000 1.089 338 Q CB 0.179 28.934 28.738 0.028 0.000 1.424 338 Q HN 0.631 nan 8.270 nan 0.000 0.560 339 R N 0.254 120.749 120.500 -0.008 0.000 2.320 339 R HA 0.061 4.402 4.340 0.001 0.000 0.211 339 R C 0.132 176.426 176.300 -0.011 0.000 0.931 339 R CA -0.032 56.062 56.100 -0.011 0.000 1.071 339 R CB 0.085 30.375 30.300 -0.018 0.000 1.025 339 R HN 0.273 nan 8.270 nan 0.000 0.495 340 E N 0.000 120.194 120.200 -0.009 0.000 2.725 340 E HA 0.000 4.351 4.350 0.001 0.000 0.291 340 E CA 0.000 56.395 56.400 -0.008 0.000 0.976 340 E CB 0.000 29.697 29.700 -0.006 0.000 0.812 340 E HN 0.000 nan 8.360 nan 0.000 0.440