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_A 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 STQREG 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 0.000 174.729 174.700 0.049 0.000 1.109 56 T CA 0.000 62.139 62.100 0.065 0.000 1.349 56 T CB 0.000 68.917 68.868 0.081 0.000 0.612 57 N N 0.832 119.559 118.700 0.044 0.000 2.327 57 N HA 0.286 5.028 4.740 0.002 0.000 0.257 57 N C 0.055 175.563 175.510 -0.003 0.000 1.281 57 N CA -0.425 52.632 53.050 0.011 0.000 0.942 57 N CB 0.299 38.786 38.487 -0.000 0.000 1.199 57 N HN 0.650 nan 8.380 nan 0.000 0.532 58 Q N 0.396 120.152 119.800 -0.074 0.000 2.318 58 Q HA 0.117 4.459 4.340 0.002 0.000 0.371 58 Q C 0.293 176.081 176.000 -0.353 0.000 0.896 58 Q CA -0.022 55.670 55.803 -0.186 0.000 1.134 58 Q CB 0.223 28.852 28.738 -0.181 0.000 1.329 58 Q HN 0.776 nan 8.270 nan 0.000 0.413 59 T N -3.744 110.672 114.554 -0.230 0.000 3.044 59 T HA -0.030 4.321 4.350 0.002 0.000 0.250 59 T C 0.418 174.989 174.700 -0.215 0.000 1.081 59 T CA 0.003 61.969 62.100 -0.223 0.000 1.040 59 T CB -0.132 68.674 68.868 -0.102 0.000 0.962 59 T HN 0.262 nan 8.240 nan 0.000 0.506 60 Y N 1.118 121.312 120.300 -0.176 0.000 3.225 60 Y HA -0.155 4.396 4.550 0.002 0.000 0.211 60 Y C 0.259 176.044 175.900 -0.191 0.000 1.223 60 Y CA -0.237 57.591 58.100 -0.454 0.000 1.284 60 Y CB -2.620 35.468 38.460 -0.621 0.000 1.367 60 Y HN 0.439 nan 8.280 nan 0.000 0.566 61 K N 0.482 120.969 120.400 0.145 0.000 2.422 61 K HA 0.688 5.010 4.320 0.002 0.000 0.251 61 K C -0.596 176.056 176.600 0.087 0.000 0.933 61 K CA -1.000 55.355 56.287 0.113 0.000 0.798 61 K CB 2.049 34.554 32.500 0.008 0.000 1.238 61 K HN -0.065 nan 8.250 nan 0.000 0.428 62 I N 1.964 122.558 120.570 0.040 0.000 2.389 62 I HA 0.263 4.434 4.170 0.002 0.000 0.288 62 I C 0.629 176.643 176.117 -0.171 0.000 0.999 62 I CA -0.605 60.649 61.300 -0.077 0.000 1.129 62 I CB 1.147 39.129 38.000 -0.029 0.000 1.288 62 I HN 0.647 nan 8.210 nan 0.000 0.444 63 G N 7.064 115.604 108.800 -0.434 0.000 2.355 63 G HA2 0.546 4.508 3.960 0.002 0.000 0.276 63 G HA3 0.546 4.508 3.960 0.002 0.000 0.276 63 G C -0.363 174.516 174.900 -0.037 0.000 1.198 63 G CA -0.452 44.422 45.100 -0.377 0.000 0.876 63 G HN 0.537 nan 8.290 nan 0.000 0.478 64 L N 3.294 124.561 121.223 0.074 0.000 2.277 64 L HA 0.272 4.613 4.340 0.002 0.000 0.284 64 L C -0.212 176.759 176.870 0.169 0.000 1.028 64 L CA -0.981 53.935 54.840 0.126 0.000 0.835 64 L CB 1.607 43.713 42.059 0.078 0.000 1.215 64 L HN 0.143 nan 8.230 nan 0.000 0.425 65 V N 4.600 124.638 119.914 0.207 0.000 2.427 65 V HA 0.195 4.317 4.120 0.002 0.000 0.268 65 V C 0.609 176.824 176.094 0.201 0.000 1.046 65 V CA -0.149 62.259 62.300 0.179 0.000 0.970 65 V CB 1.128 33.023 31.823 0.121 0.000 1.001 65 V HN 0.492 nan 8.190 nan 0.000 0.476 66 L N 4.412 125.723 121.223 0.146 0.000 2.416 66 L HA 0.405 4.746 4.340 0.002 0.000 0.262 66 L C 1.476 178.374 176.870 0.047 0.000 1.093 66 L CA -0.033 54.852 54.840 0.075 0.000 0.801 66 L CB 1.419 43.438 42.059 -0.066 0.000 1.191 66 L HN 0.675 nan 8.230 nan 0.000 0.459 67 K N 0.498 120.836 120.400 -0.104 0.000 2.062 67 K HA 0.018 4.339 4.320 0.002 0.000 0.205 67 K C 0.555 177.047 176.600 -0.181 0.000 1.051 67 K CA 1.036 57.168 56.287 -0.259 0.000 0.941 67 K CB 0.351 32.660 32.500 -0.318 0.000 0.719 67 K HN 0.829 nan 8.250 nan 0.000 0.440 68 G N -1.481 107.206 108.800 -0.189 0.000 2.645 68 G HA2 0.252 4.213 3.960 0.002 0.000 0.292 68 G HA3 0.252 4.213 3.960 0.002 0.000 0.292 68 G C -0.564 174.259 174.900 -0.128 0.000 1.415 68 G CA -0.488 44.536 45.100 -0.126 0.000 0.785 68 G HN 0.037 nan 8.290 nan 0.000 0.483 69 S N -0.039 115.614 115.700 -0.078 0.000 2.539 69 S HA 0.196 4.667 4.470 0.002 0.000 0.221 69 S C 0.359 174.931 174.600 -0.046 0.000 0.987 69 S CA -0.367 57.797 58.200 -0.060 0.000 0.929 69 S CB 0.257 63.437 63.200 -0.033 0.000 0.832 69 S HN 0.599 nan 8.310 nan 0.000 0.492 70 E N 2.335 122.506 120.200 -0.047 0.000 2.459 70 E HA -0.046 4.305 4.350 0.002 0.000 0.264 70 E C 0.912 177.504 176.600 -0.013 0.000 1.055 70 E CA -0.035 56.350 56.400 -0.025 0.000 0.957 70 E CB 0.680 30.367 29.700 -0.022 0.000 0.952 70 E HN 0.347 nan 8.360 nan 0.000 0.448 71 E N 1.653 121.852 120.200 -0.001 0.000 2.070 71 E HA -0.190 4.161 4.350 0.002 0.000 0.197 71 E C -0.896 175.717 176.600 0.021 0.000 1.004 71 E CA 1.383 57.788 56.400 0.009 0.000 0.805 71 E CB -0.596 29.110 29.700 0.010 0.000 0.744 71 E HN 0.305 nan 8.360 nan 0.000 0.451 72 P HA 0.047 nan 4.420 nan 0.000 0.249 72 P C 0.738 178.076 177.300 0.063 0.000 1.241 72 P CA 0.675 63.801 63.100 0.042 0.000 0.781 72 P CB 0.063 31.785 31.700 0.037 0.000 1.088 73 I N -0.273 120.318 120.570 0.034 0.000 3.194 73 I HA 0.038 4.209 4.170 0.002 0.000 0.271 73 I C 2.354 178.484 176.117 0.021 0.000 1.150 73 I CA 0.281 61.589 61.300 0.014 0.000 1.440 73 I CB 0.011 37.938 38.000 -0.122 0.000 1.276 73 I HN -0.089 nan 8.210 nan 0.000 0.457 74 R N 0.888 121.385 120.500 -0.005 0.000 2.235 74 R HA -0.013 4.328 4.340 0.002 0.000 0.213 74 R C 1.344 177.682 176.300 0.064 0.000 1.059 74 R CA 1.001 57.112 56.100 0.018 0.000 0.997 74 R CB -0.219 30.079 30.300 -0.003 0.000 0.884 74 R HN 0.197 nan 8.270 nan 0.000 0.462 75 L N 0.875 122.141 121.223 0.072 0.000 2.585 75 L HA 0.180 4.521 4.340 0.002 0.000 0.226 75 L C 0.198 177.135 176.870 0.113 0.000 1.113 75 L CA 0.144 55.031 54.840 0.078 0.000 0.876 75 L CB -0.347 41.746 42.059 0.057 0.000 1.072 75 L HN 0.208 nan 8.230 nan 0.000 0.468 76 N N 1.164 119.965 118.700 0.168 0.000 2.438 76 N HA 0.023 4.764 4.740 0.002 0.000 0.267 76 N C -1.765 173.874 175.510 0.215 0.000 1.222 76 N CA -1.072 52.111 53.050 0.221 0.000 0.930 76 N CB 1.581 40.287 38.487 0.365 0.000 1.083 76 N HN -0.054 nan 8.380 nan 0.000 0.476 77 P HA -0.087 nan 4.420 nan 0.000 0.226 77 P C 1.039 178.397 177.300 0.096 0.000 1.146 77 P CA 0.640 63.808 63.100 0.113 0.000 0.773 77 P CB 0.013 31.775 31.700 0.103 0.000 0.772 78 F N -0.499 119.424 119.950 -0.046 0.000 2.060 78 F HA -0.212 4.317 4.527 0.003 0.000 0.295 78 F C 1.978 177.658 175.800 -0.200 0.000 1.120 78 F CA 1.643 59.530 58.000 -0.188 0.000 1.205 78 F CB -0.896 37.870 39.000 -0.391 0.000 0.986 78 F HN -0.158 nan 8.300 nan 0.000 0.470 79 Y N 0.367 120.692 120.300 0.041 0.000 2.242 79 Y HA -0.132 4.420 4.550 0.003 0.000 0.291 79 Y C 2.383 178.228 175.900 -0.093 0.000 1.137 79 Y CA 1.576 59.634 58.100 -0.071 0.000 1.181 79 Y CB -0.898 37.614 38.460 0.087 0.000 0.989 79 Y HN 0.061 nan 8.280 nan 0.000 0.527 80 I N 0.241 120.874 120.570 0.105 0.000 2.151 80 I HA -0.376 3.795 4.170 0.002 0.000 0.243 80 I C 1.926 178.029 176.117 -0.023 0.000 1.080 80 I CA 1.568 62.894 61.300 0.044 0.000 1.339 80 I CB -0.401 37.631 38.000 0.053 0.000 1.039 80 I HN 0.288 nan 8.210 nan 0.000 0.409 81 N N 0.192 118.847 118.700 -0.076 0.000 2.216 81 N HA -0.078 4.663 4.740 0.002 0.000 0.183 81 N C 1.960 177.369 175.510 -0.168 0.000 1.017 81 N CA 1.035 54.021 53.050 -0.107 0.000 0.861 81 N CB -0.276 38.153 38.487 -0.096 0.000 0.986 81 N HN 0.185 nan 8.380 nan 0.000 0.428 82 V N 2.085 121.815 119.914 -0.305 0.000 2.261 82 V HA -0.164 3.957 4.120 0.002 0.000 0.246 82 V C 2.452 178.466 176.094 -0.134 0.000 1.047 82 V CA 1.214 63.327 62.300 -0.312 0.000 1.015 82 V CB -0.558 30.923 31.823 -0.571 0.000 0.642 82 V HN 0.195 nan 8.190 nan 0.000 0.446 83 L N -0.780 120.400 121.223 -0.071 0.000 2.042 83 L HA -0.209 4.132 4.340 0.002 0.000 0.210 83 L C 2.475 179.335 176.870 -0.016 0.000 1.076 83 L CA 1.324 56.157 54.840 -0.012 0.000 0.749 83 L CB -0.674 41.402 42.059 0.027 0.000 0.893 83 L HN 0.336 nan 8.230 nan 0.000 0.432 84 L N 0.326 121.534 121.223 -0.026 0.000 2.012 84 L HA -0.109 4.232 4.340 0.002 0.000 0.210 84 L C 2.391 179.248 176.870 -0.023 0.000 1.073 84 L CA 2.172 57.001 54.840 -0.019 0.000 0.748 84 L CB -1.064 40.982 42.059 -0.022 0.000 0.891 84 L HN 0.151 nan 8.230 nan 0.000 0.431 85 G N -0.286 108.489 108.800 -0.042 0.000 2.446 85 G HA2 -0.283 3.678 3.960 0.002 0.000 0.217 85 G HA3 -0.283 3.678 3.960 0.002 0.000 0.217 85 G C 1.613 176.498 174.900 -0.026 0.000 1.168 85 G CA 1.325 46.402 45.100 -0.038 0.000 0.771 85 G HN 0.480 nan 8.290 nan 0.000 0.551 86 I N 0.791 121.344 120.570 -0.029 0.000 2.142 86 I HA -0.171 4.000 4.170 0.002 0.000 0.240 86 I C 3.072 179.188 176.117 -0.001 0.000 1.078 86 I CA 1.337 62.627 61.300 -0.018 0.000 1.343 86 I CB -0.239 37.754 38.000 -0.011 0.000 1.046 86 I HN 0.095 nan 8.210 nan 0.000 0.405 87 S N 0.280 115.984 115.700 0.006 0.000 2.355 87 S HA -0.205 4.267 4.470 0.002 0.000 0.222 87 S C 1.915 176.533 174.600 0.030 0.000 1.031 87 S CA 1.644 59.857 58.200 0.021 0.000 0.993 87 S CB -0.400 62.811 63.200 0.018 0.000 0.859 87 S HN 0.603 nan 8.310 nan 0.000 0.453 88 E N 0.849 121.061 120.200 0.021 0.000 2.110 88 E HA -0.152 4.199 4.350 0.002 0.000 0.193 88 E C 1.681 178.311 176.600 0.050 0.000 0.988 88 E CA 1.598 58.014 56.400 0.027 0.000 0.804 88 E CB -0.689 29.019 29.700 0.013 0.000 0.745 88 E HN 0.322 nan 8.360 nan 0.000 0.458 89 T N 0.856 115.439 114.554 0.049 0.000 2.701 89 T HA -0.140 4.212 4.350 0.002 0.000 0.263 89 T C 2.112 176.894 174.700 0.136 0.000 1.040 89 T CA 1.474 63.623 62.100 0.082 0.000 1.147 89 T CB -0.561 68.317 68.868 0.017 0.000 0.865 89 T HN 0.334 nan 8.240 nan 0.000 0.426 90 C N 1.814 121.157 119.300 0.072 0.000 2.401 90 C HA -0.107 4.354 4.460 0.002 0.000 0.276 90 C C 2.567 177.665 174.990 0.180 0.000 1.233 90 C CA 0.779 59.860 59.018 0.104 0.000 1.753 90 C CB -1.547 26.240 27.740 0.078 0.000 2.029 90 C HN 0.652 nan 8.230 nan 0.000 0.478 91 N N -0.197 118.574 118.700 0.119 0.000 2.459 91 N HA -0.120 4.621 4.740 0.002 0.000 0.181 91 N C 1.556 177.104 175.510 0.063 0.000 1.046 91 N CA 0.493 53.595 53.050 0.087 0.000 0.904 91 N CB -0.151 38.366 38.487 0.049 0.000 0.964 91 N HN 0.661 nan 8.380 nan 0.000 0.444 92 Q N -0.421 119.428 119.800 0.081 0.000 2.444 92 Q HA 0.019 4.360 4.340 0.002 0.000 0.206 92 Q C 0.122 175.986 176.000 -0.226 0.000 0.948 92 Q CA 0.666 56.442 55.803 -0.046 0.000 0.946 92 Q CB 0.373 29.082 28.738 -0.048 0.000 1.027 92 Q HN 0.487 nan 8.270 nan 0.000 0.513 93 H N -2.078 117.019 119.070 0.044 0.000 2.649 93 H HA 0.289 4.847 4.556 0.003 0.000 0.258 93 H C 0.631 176.016 175.328 0.095 0.000 1.165 93 H CA 0.297 56.385 56.048 0.066 0.000 1.006 93 H CB 1.216 31.020 29.762 0.070 0.000 1.743 93 H HN 0.231 nan 8.280 nan 0.000 0.609 94 G N 0.113 108.970 108.800 0.095 0.000 2.148 94 G HA2 -0.328 3.633 3.960 0.002 0.000 0.254 94 G HA3 -0.328 3.633 3.960 0.002 0.000 0.254 94 G C -0.457 174.382 174.900 -0.102 0.000 0.981 94 G CA -0.121 44.953 45.100 -0.043 0.000 0.670 94 G HN 0.341 nan 8.290 nan 0.000 0.528 95 Y N 0.658 120.960 120.300 0.003 0.000 2.342 95 Y HA 0.568 5.120 4.550 0.003 0.000 0.334 95 Y C 1.152 177.072 175.900 0.033 0.000 1.067 95 Y CA 0.205 58.322 58.100 0.030 0.000 1.128 95 Y CB 1.778 40.248 38.460 0.016 0.000 1.200 95 Y HN 0.271 nan 8.280 nan 0.000 0.464 96 G N 0.659 109.547 108.800 0.147 0.000 2.488 96 G HA2 0.563 4.525 3.960 0.002 0.000 0.318 96 G HA3 0.563 4.525 3.960 0.002 0.000 0.318 96 G C -0.726 174.229 174.900 0.091 0.000 1.188 96 G CA -0.614 44.540 45.100 0.091 0.000 0.944 96 G HN 0.586 nan 8.290 nan 0.000 0.495 97 T N -2.365 112.219 114.554 0.050 0.000 2.906 97 T HA 0.664 5.015 4.350 0.002 0.000 0.295 97 T C -0.793 173.914 174.700 0.011 0.000 1.061 97 T CA -0.774 61.343 62.100 0.028 0.000 1.000 97 T CB 2.282 71.167 68.868 0.029 0.000 1.103 97 T HN 0.506 nan 8.240 nan 0.000 0.486 98 Q N 1.651 121.449 119.800 -0.003 0.000 2.444 98 Q HA 0.318 4.660 4.340 0.002 0.000 0.251 98 Q C -1.212 174.800 176.000 0.021 0.000 0.939 98 Q CA -0.457 55.347 55.803 0.002 0.000 0.740 98 Q CB 1.458 30.188 28.738 -0.014 0.000 1.308 98 Q HN 0.871 nan 8.270 nan 0.000 0.461 99 T N 2.882 117.455 114.554 0.031 0.000 2.814 99 T HA 0.128 4.479 4.350 0.002 0.000 0.297 99 T C 0.499 175.228 174.700 0.049 0.000 0.956 99 T CA -0.052 62.075 62.100 0.044 0.000 1.123 99 T CB 0.610 69.498 68.868 0.034 0.000 0.902 99 T HN 0.654 nan 8.240 nan 0.000 0.528 100 T N 0.294 114.890 114.554 0.070 0.000 2.932 100 T HA 0.134 4.485 4.350 0.002 0.000 0.312 100 T C 0.885 175.604 174.700 0.032 0.000 1.071 100 T CA -0.628 61.511 62.100 0.065 0.000 1.128 100 T CB 0.831 69.751 68.868 0.086 0.000 0.984 100 T HN 0.352 nan 8.240 nan 0.000 0.549 101 V N 1.712 121.641 119.914 0.025 0.000 3.477 101 V HA 0.275 4.396 4.120 0.002 0.000 0.297 101 V C 1.112 177.207 176.094 0.003 0.000 1.433 101 V CA -0.080 62.225 62.300 0.009 0.000 1.052 101 V CB 0.281 32.111 31.823 0.012 0.000 0.895 101 V HN 1.050 nan 8.190 nan 0.000 0.438 102 S N 1.365 117.070 115.700 0.008 0.000 2.585 102 S HA 0.125 4.596 4.470 0.002 0.000 0.273 102 S C 1.101 175.693 174.600 -0.013 0.000 1.339 102 S CA 0.473 58.674 58.200 0.003 0.000 1.028 102 S CB 0.706 63.913 63.200 0.013 0.000 0.906 102 S HN 0.870 nan 8.310 nan 0.000 0.528 103 N N 0.994 119.685 118.700 -0.015 0.000 2.171 103 N HA 0.136 4.878 4.740 0.002 0.000 0.212 103 N C -0.454 175.042 175.510 -0.024 0.000 1.184 103 N CA -0.488 52.548 53.050 -0.024 0.000 0.888 103 N CB 0.172 38.648 38.487 -0.019 0.000 1.038 103 N HN 0.580 nan 8.380 nan 0.000 0.517 104 N N -1.920 116.768 118.700 -0.019 0.000 2.647 104 N HA 0.238 4.979 4.740 0.002 0.000 0.266 104 N C 0.117 175.615 175.510 -0.020 0.000 1.373 104 N CA -0.959 52.079 53.050 -0.020 0.000 0.807 104 N CB 1.001 39.478 38.487 -0.016 0.000 1.513 104 N HN -0.193 nan 8.380 nan 0.000 0.505 105 M N 0.880 120.466 119.600 -0.023 0.000 2.132 105 M HA 0.108 4.589 4.480 0.002 0.000 0.263 105 M C 0.756 177.045 176.300 -0.017 0.000 1.065 105 M CA 1.852 57.139 55.300 -0.021 0.000 1.122 105 M CB -1.281 31.303 32.600 -0.027 0.000 1.365 105 M HN 0.724 nan 8.290 nan 0.000 0.411 106 N N -0.290 118.399 118.700 -0.019 0.000 2.188 106 N HA -0.146 4.596 4.740 0.002 0.000 0.184 106 N C 1.080 176.583 175.510 -0.012 0.000 1.018 106 N CA 1.359 54.397 53.050 -0.020 0.000 0.858 106 N CB -0.129 38.346 38.487 -0.021 0.000 0.989 106 N HN 0.348 nan 8.380 nan 0.000 0.426 107 D N 0.432 120.829 120.400 -0.006 0.000 2.183 107 D HA -0.066 4.575 4.640 0.002 0.000 0.203 107 D C 1.791 178.098 176.300 0.012 0.000 0.969 107 D CA 0.432 54.434 54.000 0.003 0.000 0.842 107 D CB -0.122 40.679 40.800 0.002 0.000 0.957 107 D HN 0.138 nan 8.370 nan 0.000 0.484 108 L N 0.024 121.252 121.223 0.008 0.000 2.156 108 L HA 0.043 4.384 4.340 0.002 0.000 0.208 108 L C 2.128 179.007 176.870 0.015 0.000 1.095 108 L CA 1.017 55.867 54.840 0.017 0.000 0.770 108 L CB -0.163 41.906 42.059 0.017 0.000 0.914 108 L HN -0.050 nan 8.230 nan 0.000 0.439 109 M N -1.107 118.495 119.600 0.002 0.000 2.175 109 M HA -0.171 4.310 4.480 0.002 0.000 0.264 109 M C 1.593 177.908 176.300 0.026 0.000 1.063 109 M CA 1.381 56.677 55.300 -0.007 0.000 1.119 109 M CB -0.424 32.156 32.600 -0.034 0.000 1.377 109 M HN 0.219 nan 8.290 nan 0.000 0.415 110 D N 0.529 120.946 120.400 0.029 0.000 2.084 110 D HA -0.180 4.462 4.640 0.002 0.000 0.196 110 D C 1.784 178.147 176.300 0.104 0.000 0.985 110 D CA 1.689 55.727 54.000 0.063 0.000 0.826 110 D CB -0.321 40.501 40.800 0.037 0.000 0.978 110 D HN 0.569 nan 8.370 nan 0.000 0.456 111 E N 0.492 120.736 120.200 0.073 0.000 2.208 111 E HA -0.069 4.282 4.350 0.002 0.000 0.193 111 E C 1.842 178.499 176.600 0.095 0.000 0.988 111 E CA 0.642 57.088 56.400 0.077 0.000 0.828 111 E CB -0.085 29.651 29.700 0.059 0.000 0.763 111 E HN 0.005 nan 8.360 nan 0.000 0.478 112 V N 0.356 120.317 119.914 0.079 0.000 2.488 112 V HA -0.189 3.932 4.120 0.002 0.000 0.246 112 V C 2.027 178.161 176.094 0.067 0.000 1.046 112 V CA 1.627 63.958 62.300 0.052 0.000 1.053 112 V CB -0.688 31.073 31.823 -0.104 0.000 0.679 112 V HN 0.371 nan 8.190 nan 0.000 0.458 113 Y N 1.363 121.645 120.300 -0.030 0.000 2.224 113 Y HA -0.259 4.292 4.550 0.001 0.000 0.289 113 Y C 2.547 178.461 175.900 0.023 0.000 1.146 113 Y CA 2.186 60.276 58.100 -0.016 0.000 1.182 113 Y CB -0.148 38.298 38.460 -0.024 0.000 0.983 113 Y HN 0.179 nan 8.280 nan 0.000 0.524 114 K N -0.087 120.349 120.400 0.060 0.000 2.032 114 K HA -0.238 4.083 4.320 0.002 0.000 0.209 114 K C 2.024 178.609 176.600 -0.025 0.000 1.048 114 K CA 2.199 58.486 56.287 0.000 0.000 0.927 114 K CB -0.273 32.260 32.500 0.055 0.000 0.712 114 K HN 0.345 nan 8.250 nan 0.000 0.441 115 M N 0.704 120.337 119.600 0.055 0.000 2.202 115 M HA -0.193 4.288 4.480 0.002 0.000 0.262 115 M C 1.819 178.177 176.300 0.096 0.000 1.063 115 M CA 1.095 56.461 55.300 0.110 0.000 1.097 115 M CB -0.251 32.511 32.600 0.270 0.000 1.382 115 M HN 0.178 nan 8.290 nan 0.000 0.413 116 I N -0.124 120.466 120.570 0.033 0.000 2.162 116 I HA -0.210 3.961 4.170 0.002 0.000 0.238 116 I C 2.371 178.403 176.117 -0.140 0.000 1.076 116 I CA 1.494 62.774 61.300 -0.033 0.000 1.353 116 I CB -1.517 36.395 38.000 -0.147 0.000 1.063 116 I HN 0.280 nan 8.210 nan 0.000 0.408 117 K N 0.847 121.054 120.400 -0.321 0.000 2.057 117 K HA -0.143 4.178 4.320 0.002 0.000 0.207 117 K C 1.893 178.413 176.600 -0.132 0.000 1.049 117 K CA 1.239 57.352 56.287 -0.290 0.000 0.931 117 K CB -0.115 32.118 32.500 -0.445 0.000 0.714 117 K HN 0.456 nan 8.250 nan 0.000 0.440 118 Q N 0.438 120.179 119.800 -0.097 0.000 2.415 118 Q HA 0.037 4.378 4.340 0.002 0.000 0.206 118 Q C -0.549 175.427 176.000 -0.039 0.000 0.946 118 Q CA -0.078 55.695 55.803 -0.051 0.000 0.951 118 Q CB 0.264 28.983 28.738 -0.032 0.000 1.026 118 Q HN 0.142 nan 8.270 nan 0.000 0.510 119 R N -0.518 119.959 120.500 -0.039 0.000 3.416 119 R HA -0.213 4.129 4.340 0.002 0.000 0.263 119 R C 0.382 176.665 176.300 -0.029 0.000 1.053 119 R CA 0.600 56.685 56.100 -0.025 0.000 0.705 119 R CB -1.697 28.587 30.300 -0.027 0.000 1.124 119 R HN 0.344 nan 8.270 nan 0.000 0.444 120 M N -0.479 119.106 119.600 -0.025 0.000 2.419 120 M HA 0.021 4.502 4.480 0.002 0.000 0.264 120 M C 1.321 177.583 176.300 -0.063 0.000 1.082 120 M CA 1.073 56.351 55.300 -0.037 0.000 1.119 120 M CB -0.195 32.392 32.600 -0.021 0.000 1.398 120 M HN 0.237 nan 8.290 nan 0.000 0.453 121 V N -3.926 115.935 119.914 -0.088 0.000 3.141 121 V HA 0.525 4.646 4.120 0.002 0.000 0.312 121 V C 0.011 176.053 176.094 -0.086 0.000 1.157 121 V CA -0.870 61.345 62.300 -0.142 0.000 1.041 121 V CB 1.870 33.478 31.823 -0.357 0.000 1.071 121 V HN -0.091 nan 8.190 nan 0.000 0.441 122 D N 0.887 121.264 120.400 -0.038 0.000 2.277 122 D HA 0.570 5.212 4.640 0.002 0.000 0.209 122 D C 0.635 176.956 176.300 0.035 0.000 0.970 122 D CA 1.731 55.759 54.000 0.047 0.000 0.874 122 D CB 0.950 41.854 40.800 0.173 0.000 0.982 122 D HN 1.081 nan 8.370 nan 0.000 0.504 123 A N -0.872 121.906 122.820 -0.069 0.000 2.564 123 A HA 0.627 4.949 4.320 0.002 0.000 0.291 123 A C -1.755 175.695 177.584 -0.223 0.000 1.102 123 A CA -0.690 51.343 52.037 -0.006 0.000 0.660 123 A CB 0.713 19.745 19.000 0.053 0.000 1.283 123 A HN -0.043 nan 8.150 nan 0.000 0.430 124 F N -0.731 119.275 119.950 0.093 0.000 2.593 124 F HA 0.748 5.276 4.527 0.002 0.000 0.320 124 F C -0.153 175.691 175.800 0.073 0.000 1.060 124 F CA -0.480 57.558 58.000 0.063 0.000 0.940 124 F CB 2.261 41.272 39.000 0.018 0.000 1.268 124 F HN 0.362 nan 8.300 nan 0.000 0.475 125 I N 3.662 124.380 120.570 0.246 0.000 2.468 125 I HA 0.277 4.449 4.170 0.002 0.000 0.284 125 I C -1.107 175.077 176.117 0.112 0.000 1.038 125 I CA -0.482 60.907 61.300 0.147 0.000 1.083 125 I CB 1.461 39.508 38.000 0.079 0.000 1.223 125 I HN 0.280 nan 8.210 nan 0.000 0.443 126 L N 6.423 127.659 121.223 0.021 0.000 2.361 126 L HA 0.227 4.569 4.340 0.002 0.000 0.278 126 L C 0.959 177.791 176.870 -0.064 0.000 1.113 126 L CA -0.272 54.490 54.840 -0.130 0.000 0.849 126 L CB 0.691 42.526 42.059 -0.374 0.000 1.155 126 L HN 0.584 nan 8.230 nan 0.000 0.452 127 L N 5.283 126.551 121.223 0.075 0.000 2.672 127 L HA 0.122 4.463 4.340 0.002 0.000 0.236 127 L C -0.343 176.761 176.870 0.391 0.000 1.186 127 L CA 0.141 55.131 54.840 0.251 0.000 0.977 127 L CB -0.912 41.369 42.059 0.371 0.000 1.203 127 L HN 0.627 nan 8.230 nan 0.000 0.448 128 Y N -3.905 116.494 120.300 0.165 0.000 2.656 128 Y HA 0.587 5.137 4.550 0.000 0.000 0.334 128 Y C -0.848 175.133 175.900 0.136 0.000 1.179 128 Y CA -1.340 56.849 58.100 0.147 0.000 1.050 128 Y CB 1.235 39.775 38.460 0.132 0.000 1.308 128 Y HN -0.232 nan 8.280 nan 0.000 0.456 129 S N 1.636 117.508 115.700 0.288 0.000 2.561 129 S HA 0.699 5.170 4.470 0.002 0.000 0.303 129 S C -1.441 173.375 174.600 0.360 0.000 1.110 129 S CA -0.636 57.695 58.200 0.219 0.000 1.034 129 S CB 0.977 64.299 63.200 0.203 0.000 1.010 129 S HN 0.755 nan 8.310 nan 0.000 0.482 130 K N 2.545 123.121 120.400 0.293 0.000 2.523 130 K HA 0.297 4.619 4.320 0.002 0.000 0.257 130 K C -1.083 175.591 176.600 0.124 0.000 0.932 130 K CA -0.643 55.785 56.287 0.235 0.000 0.812 130 K CB 1.671 34.339 32.500 0.280 0.000 1.326 130 K HN 0.701 nan 8.250 nan 0.000 0.433 131 E N 2.642 122.883 120.200 0.069 0.000 2.384 131 E HA -0.015 4.336 4.350 0.002 0.000 0.266 131 E C -0.696 175.920 176.600 0.026 0.000 1.012 131 E CA 0.266 56.689 56.400 0.039 0.000 0.901 131 E CB 0.302 30.012 29.700 0.016 0.000 0.967 131 E HN 0.628 nan 8.360 nan 0.000 0.435 132 N N 3.113 121.827 118.700 0.024 0.000 2.725 132 N HA -0.229 4.512 4.740 0.002 0.000 0.251 132 N C -1.139 174.380 175.510 0.015 0.000 1.031 132 N CA 1.120 54.178 53.050 0.013 0.000 0.720 132 N CB -1.156 37.331 38.487 0.001 0.000 0.930 132 N HN 0.523 nan 8.380 nan 0.000 0.543 133 D N 0.289 120.706 120.400 0.029 0.000 2.339 133 D HA 0.221 4.863 4.640 0.002 0.000 0.256 133 D C -1.281 175.010 176.300 -0.015 0.000 1.214 133 D CA -1.869 52.157 54.000 0.043 0.000 0.877 133 D CB 0.947 41.789 40.800 0.070 0.000 1.111 133 D HN 0.104 nan 8.370 nan 0.000 0.478 134 P HA -0.027 nan 4.420 nan 0.000 0.225 134 P C 1.412 178.665 177.300 -0.078 0.000 1.156 134 P CA 0.138 63.212 63.100 -0.042 0.000 0.787 134 P CB 0.322 32.003 31.700 -0.033 0.000 0.802 135 I N -0.214 120.308 120.570 -0.080 0.000 2.716 135 I HA -0.081 4.090 4.170 0.002 0.000 0.259 135 I C 1.865 177.801 176.117 -0.301 0.000 1.172 135 I CA 1.277 62.486 61.300 -0.152 0.000 1.478 135 I CB -0.216 37.729 38.000 -0.092 0.000 1.104 135 I HN -0.095 nan 8.210 nan 0.000 0.439 136 K N 0.281 120.498 120.400 -0.304 0.000 2.097 136 K HA -0.204 4.117 4.320 0.002 0.000 0.205 136 K C 2.071 178.451 176.600 -0.367 0.000 1.050 136 K CA 1.124 57.127 56.287 -0.472 0.000 0.938 136 K CB 0.063 32.364 32.500 -0.331 0.000 0.718 136 K HN 0.240 nan 8.250 nan 0.000 0.442 137 Q N 0.467 120.151 119.800 -0.193 0.000 2.124 137 Q HA -0.182 4.159 4.340 0.002 0.000 0.202 137 Q C 1.962 177.894 176.000 -0.112 0.000 0.977 137 Q CA 1.513 57.248 55.803 -0.112 0.000 0.850 137 Q CB -0.132 28.571 28.738 -0.059 0.000 0.901 137 Q HN 0.457 nan 8.270 nan 0.000 0.429 138 M N -0.057 119.456 119.600 -0.145 0.000 2.065 138 M HA -0.191 4.290 4.480 0.002 0.000 0.259 138 M C 1.866 178.088 176.300 -0.131 0.000 1.069 138 M CA 1.476 56.710 55.300 -0.109 0.000 1.110 138 M CB -0.084 32.448 32.600 -0.113 0.000 1.328 138 M HN 0.158 nan 8.290 nan 0.000 0.405 139 L N -0.224 120.826 121.223 -0.287 0.000 2.191 139 L HA -0.178 4.163 4.340 0.002 0.000 0.212 139 L C 2.265 179.104 176.870 -0.050 0.000 1.103 139 L CA 0.907 55.582 54.840 -0.274 0.000 0.769 139 L CB -0.701 40.960 42.059 -0.663 0.000 0.908 139 L HN 0.405 nan 8.230 nan 0.000 0.438 140 I N -0.356 120.175 120.570 -0.065 0.000 2.277 140 I HA -0.215 3.957 4.170 0.002 0.000 0.243 140 I C 2.155 178.335 176.117 0.104 0.000 1.094 140 I CA 1.024 62.381 61.300 0.094 0.000 1.393 140 I CB -0.261 37.783 38.000 0.073 0.000 1.078 140 I HN 0.203 nan 8.210 nan 0.000 0.417 141 D N 0.967 121.396 120.400 0.050 0.000 2.123 141 D HA -0.164 4.477 4.640 0.002 0.000 0.196 141 D C 1.390 177.734 176.300 0.074 0.000 0.992 141 D CA 1.283 55.318 54.000 0.058 0.000 0.833 141 D CB -0.153 40.668 40.800 0.036 0.000 0.954 141 D HN 0.450 nan 8.370 nan 0.000 0.455 142 E N 0.229 120.471 120.200 0.070 0.000 2.437 142 E HA 0.145 4.496 4.350 0.002 0.000 0.195 142 E C -0.084 176.572 176.600 0.094 0.000 1.029 142 E CA -0.146 56.301 56.400 0.079 0.000 0.948 142 E CB 0.543 30.289 29.700 0.076 0.000 1.082 142 E HN -0.090 nan 8.360 nan 0.000 0.456 143 S N 0.982 116.754 115.700 0.120 0.000 3.473 143 S HA -0.164 4.307 4.470 0.002 0.000 0.339 143 S C 0.391 175.099 174.600 0.179 0.000 1.148 143 S CA 0.661 58.952 58.200 0.152 0.000 0.969 143 S CB -0.732 62.538 63.200 0.117 0.000 0.936 143 S HN 0.362 nan 8.310 nan 0.000 0.530 144 M N 1.209 120.932 119.600 0.204 0.000 2.162 144 M HA 0.300 4.781 4.480 0.002 0.000 0.356 144 M C -2.269 174.252 176.300 0.369 0.000 1.303 144 M CA -2.382 53.077 55.300 0.264 0.000 1.116 144 M CB -0.410 32.355 32.600 0.276 0.000 1.632 144 M HN -0.139 nan 8.290 nan 0.000 0.469 145 P HA 0.266 nan 4.420 nan 0.000 0.271 145 P C -1.177 176.331 177.300 0.347 0.000 1.216 145 P CA 0.073 63.315 63.100 0.237 0.000 0.771 145 P CB 0.257 32.043 31.700 0.144 0.000 0.864 146 F N 1.172 121.194 119.950 0.121 0.000 2.686 146 F HA 0.739 5.266 4.527 0.000 0.000 0.311 146 F C -1.688 174.133 175.800 0.036 0.000 1.128 146 F CA -1.390 56.652 58.000 0.069 0.000 0.946 146 F CB 0.637 39.639 39.000 0.002 0.000 1.336 146 F HN -0.001 nan 8.300 nan 0.000 0.457 147 I N 1.625 122.316 120.570 0.202 0.000 2.693 147 I HA 0.699 4.870 4.170 0.002 0.000 0.303 147 I C -0.951 175.220 176.117 0.090 0.000 1.025 147 I CA -1.102 60.234 61.300 0.059 0.000 1.086 147 I CB 2.278 40.290 38.000 0.021 0.000 1.268 147 I HN 0.579 nan 8.210 nan 0.000 0.440 148 V N 6.267 126.111 119.914 -0.117 0.000 2.448 148 V HA 0.446 4.567 4.120 0.002 0.000 0.295 148 V C -0.096 175.930 176.094 -0.113 0.000 1.025 148 V CA -0.675 61.503 62.300 -0.203 0.000 0.859 148 V CB 1.628 33.130 31.823 -0.535 0.000 0.988 148 V HN 0.395 nan 8.190 nan 0.000 0.431 149 I N 5.053 125.617 120.570 -0.012 0.000 2.291 149 I HA 0.683 4.854 4.170 0.002 0.000 0.292 149 I C 0.905 177.093 176.117 0.119 0.000 1.064 149 I CA 0.551 61.894 61.300 0.072 0.000 1.269 149 I CB 0.522 38.587 38.000 0.108 0.000 1.418 149 I HN 0.910 nan 8.210 nan 0.000 0.485 150 G N 5.959 114.855 108.800 0.160 0.000 2.339 150 G HA2 0.003 3.964 3.960 0.002 0.000 0.275 150 G HA3 0.003 3.964 3.960 0.002 0.000 0.275 150 G C -1.517 173.538 174.900 0.259 0.000 1.323 150 G CA -0.860 44.352 45.100 0.186 0.000 0.927 150 G HN 0.418 nan 8.290 nan 0.000 0.486 151 K N 1.794 122.303 120.400 0.182 0.000 2.201 151 K HA 0.480 4.801 4.320 0.002 0.000 0.278 151 K C -2.184 174.375 176.600 -0.069 0.000 1.027 151 K CA -1.873 54.453 56.287 0.066 0.000 0.909 151 K CB 1.593 34.108 32.500 0.025 0.000 1.062 151 K HN 0.262 nan 8.250 nan 0.000 0.465 152 P HA -0.027 nan 4.420 nan 0.000 0.267 152 P C -0.093 177.062 177.300 -0.242 0.000 1.205 152 P CA 0.207 62.925 63.100 -0.637 0.000 0.765 152 P CB 0.970 32.279 31.700 -0.653 0.000 0.828 153 T N -0.122 114.346 114.554 -0.143 0.000 3.058 153 T HA 0.228 4.579 4.350 0.002 0.000 0.278 153 T C 0.207 174.876 174.700 -0.052 0.000 0.974 153 T CA 0.046 62.108 62.100 -0.063 0.000 0.893 153 T CB 0.014 68.880 68.868 -0.002 0.000 1.138 153 T HN 0.420 nan 8.240 nan 0.000 0.529 154 S N -0.946 114.705 115.700 -0.082 0.000 2.656 154 S HA 0.414 4.885 4.470 0.002 0.000 0.273 154 S C -0.125 174.420 174.600 -0.091 0.000 1.168 154 S CA -0.472 57.703 58.200 -0.042 0.000 0.817 154 S CB 1.591 64.804 63.200 0.021 0.000 1.146 154 S HN 0.098 nan 8.310 nan 0.000 0.475 155 D N 1.177 121.577 120.400 -0.000 0.000 2.117 155 D HA -0.061 4.580 4.640 0.002 0.000 0.198 155 D C 1.858 178.223 176.300 0.108 0.000 0.982 155 D CA 1.760 55.807 54.000 0.077 0.000 0.828 155 D CB -0.209 40.657 40.800 0.111 0.000 0.967 155 D HN 0.630 nan 8.370 nan 0.000 0.464 156 I N -1.505 119.135 120.570 0.117 0.000 2.614 156 I HA -0.125 4.046 4.170 0.002 0.000 0.258 156 I C 1.272 177.533 176.117 0.240 0.000 1.189 156 I CA 1.045 62.457 61.300 0.186 0.000 1.462 156 I CB -0.277 37.882 38.000 0.265 0.000 1.092 156 I HN -0.280 nan 8.210 nan 0.000 0.442 157 D N 1.206 121.706 120.400 0.167 0.000 2.309 157 D HA -0.164 4.477 4.640 0.002 0.000 0.212 157 D C 1.963 178.288 176.300 0.041 0.000 0.968 157 D CA 0.976 55.093 54.000 0.194 0.000 0.882 157 D CB -0.326 40.467 40.800 -0.012 0.000 0.918 157 D HN 0.538 nan 8.370 nan 0.000 0.503 158 H N 0.469 119.557 119.070 0.031 0.000 2.457 158 H HA -0.056 4.499 4.556 -0.001 0.000 0.297 158 H C 1.909 177.163 175.328 -0.124 0.000 1.092 158 H CA 0.871 56.897 56.048 -0.037 0.000 1.309 158 H CB 0.286 30.022 29.762 -0.044 0.000 1.382 158 H HN 0.242 nan 8.280 nan 0.000 0.535 159 Q N -0.051 119.647 119.800 -0.171 0.000 2.311 159 Q HA 0.015 4.356 4.340 0.002 0.000 0.203 159 Q C -0.059 175.505 176.000 -0.726 0.000 0.954 159 Q CA 0.462 55.924 55.803 -0.567 0.000 0.885 159 Q CB 0.070 28.217 28.738 -0.985 0.000 0.963 159 Q HN 0.275 nan 8.270 nan 0.000 0.471 160 F N 0.421 120.352 119.950 -0.033 0.000 2.467 160 F HA 0.287 4.813 4.527 -0.001 0.000 0.336 160 F C 0.454 176.257 175.800 0.005 0.000 1.123 160 F CA -1.036 56.873 58.000 -0.151 0.000 0.964 160 F CB 1.307 40.115 39.000 -0.319 0.000 1.136 160 F HN -0.392 nan 8.300 nan 0.000 0.447 161 T N 3.524 118.127 114.554 0.080 0.000 2.867 161 T HA 0.048 4.400 4.350 0.002 0.000 0.297 161 T C -0.247 174.502 174.700 0.082 0.000 0.989 161 T CA 0.277 62.429 62.100 0.086 0.000 1.159 161 T CB -0.318 68.559 68.868 0.015 0.000 0.928 161 T HN 0.433 nan 8.240 nan 0.000 0.538 162 H N 2.213 121.312 119.070 0.047 0.000 2.524 162 H HA 0.484 5.045 4.556 0.007 0.000 0.353 162 H C -0.566 174.787 175.328 0.042 0.000 1.136 162 H CA -0.736 55.345 56.048 0.055 0.000 1.193 162 H CB 1.716 31.510 29.762 0.055 0.000 1.558 162 H HN 0.357 nan 8.280 nan 0.000 0.515 163 I N 2.680 123.329 120.570 0.133 0.000 2.410 163 I HA 0.131 4.303 4.170 0.002 0.000 0.286 163 I C -0.310 175.873 176.117 0.109 0.000 1.009 163 I CA -0.068 61.288 61.300 0.094 0.000 1.111 163 I CB 1.567 39.597 38.000 0.051 0.000 1.262 163 I HN 0.523 nan 8.210 nan 0.000 0.443 164 D N 3.741 124.201 120.400 0.099 0.000 2.579 164 D HA 0.456 5.097 4.640 0.002 0.000 0.257 164 D C -0.866 175.480 176.300 0.077 0.000 1.176 164 D CA -0.694 53.364 54.000 0.096 0.000 0.914 164 D CB 1.669 42.526 40.800 0.094 0.000 1.431 164 D HN 0.415 nan 8.370 nan 0.000 0.454 165 N N -0.089 118.656 118.700 0.074 0.000 2.458 165 N HA 0.241 4.983 4.740 0.002 0.000 0.271 165 N C -0.870 174.669 175.510 0.049 0.000 1.210 165 N CA -0.603 52.484 53.050 0.063 0.000 0.978 165 N CB 0.681 39.211 38.487 0.070 0.000 1.206 165 N HN 0.225 nan 8.380 nan 0.000 0.536 166 D N 0.335 120.763 120.400 0.047 0.000 2.422 166 D HA 0.121 4.762 4.640 0.002 0.000 0.227 166 D C -0.094 176.231 176.300 0.043 0.000 1.190 166 D CA -0.003 54.021 54.000 0.039 0.000 0.905 166 D CB -0.045 40.778 40.800 0.039 0.000 1.034 166 D HN 0.355 nan 8.370 nan 0.000 0.507 167 N N 3.303 122.015 118.700 0.019 0.000 2.416 167 N HA 0.020 4.761 4.740 0.002 0.000 0.177 167 N C 1.729 177.243 175.510 0.007 0.000 1.036 167 N CA 0.182 53.228 53.050 -0.006 0.000 0.901 167 N CB 0.446 38.889 38.487 -0.072 0.000 0.976 167 N HN 0.544 nan 8.380 nan 0.000 0.444 168 I N 0.387 120.965 120.570 0.013 0.000 2.163 168 I HA -0.234 3.937 4.170 0.002 0.000 0.240 168 I C 2.206 178.360 176.117 0.063 0.000 1.081 168 I CA 0.687 62.001 61.300 0.024 0.000 1.353 168 I CB -0.165 37.841 38.000 0.010 0.000 1.054 168 I HN 0.049 nan 8.210 nan 0.000 0.407 169 L N 1.410 122.670 121.223 0.061 0.000 2.046 169 L HA -0.146 4.195 4.340 0.002 0.000 0.208 169 L C 2.593 179.526 176.870 0.105 0.000 1.077 169 L CA 2.116 56.998 54.840 0.071 0.000 0.747 169 L CB -0.927 41.164 42.059 0.055 0.000 0.896 169 L HN 0.200 nan 8.230 nan 0.000 0.432 170 A N -1.557 121.344 122.820 0.136 0.000 1.892 170 A HA -0.283 4.038 4.320 0.002 0.000 0.218 170 A C 2.554 180.324 177.584 0.310 0.000 1.188 170 A CA 2.286 54.449 52.037 0.210 0.000 0.631 170 A CB -1.299 17.862 19.000 0.268 0.000 0.822 170 A HN 0.533 nan 8.150 nan 0.000 0.447 171 S N -0.846 115.092 115.700 0.397 0.000 2.368 171 S HA -0.180 4.291 4.470 0.002 0.000 0.225 171 S C 1.932 176.691 174.600 0.264 0.000 1.030 171 S CA 1.618 60.109 58.200 0.484 0.000 0.999 171 S CB -0.370 63.062 63.200 0.386 0.000 0.844 171 S HN 0.647 nan 8.310 nan 0.000 0.459 172 E N 0.722 121.021 120.200 0.164 0.000 2.077 172 E HA -0.133 4.218 4.350 0.002 0.000 0.193 172 E C 1.990 178.640 176.600 0.084 0.000 0.989 172 E CA 1.218 57.678 56.400 0.101 0.000 0.800 172 E CB -0.168 29.577 29.700 0.075 0.000 0.746 172 E HN 0.459 nan 8.360 nan 0.000 0.452 173 N N 0.818 119.568 118.700 0.084 0.000 2.104 173 N HA -0.168 4.574 4.740 0.002 0.000 0.190 173 N C 1.856 177.394 175.510 0.047 0.000 1.024 173 N CA 0.757 53.841 53.050 0.055 0.000 0.853 173 N CB -0.337 38.175 38.487 0.042 0.000 1.008 173 N HN 0.096 nan 8.380 nan 0.000 0.424 174 L N 1.068 122.315 121.223 0.039 0.000 2.027 174 L HA -0.067 4.274 4.340 0.002 0.000 0.206 174 L C 1.977 178.890 176.870 0.073 0.000 1.074 174 L CA 1.603 56.443 54.840 -0.001 0.000 0.745 174 L CB -1.022 40.935 42.059 -0.170 0.000 0.898 174 L HN 0.097 nan 8.230 nan 0.000 0.433 175 T N -0.618 114.001 114.554 0.108 0.000 2.746 175 T HA -0.151 4.200 4.350 0.002 0.000 0.267 175 T C 2.082 176.759 174.700 -0.038 0.000 1.039 175 T CA 0.988 63.141 62.100 0.089 0.000 1.142 175 T CB -0.246 68.676 68.868 0.090 0.000 0.866 175 T HN 0.188 nan 8.240 nan 0.000 0.444 176 R N 0.390 120.863 120.500 -0.046 0.000 2.083 176 R HA -0.111 4.230 4.340 0.002 0.000 0.237 176 R C 2.331 178.559 176.300 -0.119 0.000 1.137 176 R CA 1.831 57.847 56.100 -0.139 0.000 0.951 176 R CB -0.947 29.323 30.300 -0.051 0.000 0.851 176 R HN 0.599 nan 8.270 nan 0.000 0.434 177 H N 0.668 119.679 119.070 -0.099 0.000 2.352 177 H HA -0.108 4.448 4.556 -0.000 0.000 0.299 177 H C 1.896 177.173 175.328 -0.086 0.000 1.097 177 H CA 2.430 58.428 56.048 -0.083 0.000 1.311 177 H CB -0.202 29.522 29.762 -0.064 0.000 1.377 177 H HN 0.051 nan 8.280 nan 0.000 0.504 178 V N -0.972 118.802 119.914 -0.234 0.000 2.515 178 V HA -0.143 3.978 4.120 0.002 0.000 0.250 178 V C 2.395 178.348 176.094 -0.233 0.000 1.058 178 V CA 1.889 64.036 62.300 -0.255 0.000 1.064 178 V CB -0.765 31.018 31.823 -0.066 0.000 0.675 178 V HN 0.483 nan 8.190 nan 0.000 0.461 179 I N 0.569 120.995 120.570 -0.239 0.000 2.315 179 I HA -0.179 3.992 4.170 0.002 0.000 0.248 179 I C 2.807 178.767 176.117 -0.262 0.000 1.117 179 I CA 1.953 63.085 61.300 -0.280 0.000 1.404 179 I CB -0.487 37.228 38.000 -0.475 0.000 1.071 179 I HN 0.364 nan 8.210 nan 0.000 0.419 180 E N 0.444 120.484 120.200 -0.267 0.000 2.209 180 E HA -0.234 4.118 4.350 0.002 0.000 0.196 180 E C 2.015 178.514 176.600 -0.169 0.000 0.993 180 E CA 0.805 57.091 56.400 -0.189 0.000 0.819 180 E CB 0.033 29.648 29.700 -0.140 0.000 0.745 180 E HN 0.468 nan 8.360 nan 0.000 0.477 181 Q N -0.618 119.045 119.800 -0.230 0.000 2.331 181 Q HA 0.076 4.417 4.340 0.002 0.000 0.203 181 Q C 0.727 176.662 176.000 -0.108 0.000 0.944 181 Q CA 0.863 56.562 55.803 -0.173 0.000 0.892 181 Q CB 0.804 29.410 28.738 -0.220 0.000 0.983 181 Q HN 0.264 nan 8.270 nan 0.000 0.482 182 G N 0.559 109.294 108.800 -0.108 0.000 3.035 182 G HA2 0.002 3.963 3.960 0.002 0.000 0.674 182 G HA3 0.002 3.963 3.960 0.002 0.000 0.674 182 G C -0.451 174.418 174.900 -0.052 0.000 1.159 182 G CA -0.127 44.933 45.100 -0.066 0.000 1.098 182 G HN 0.280 nan 8.290 nan 0.000 0.473 183 V N -0.782 119.103 119.914 -0.048 0.000 3.007 183 V HA 0.843 4.964 4.120 0.002 0.000 0.311 183 V C 0.298 176.393 176.094 0.000 0.000 1.120 183 V CA -0.459 61.829 62.300 -0.020 0.000 0.980 183 V CB 2.284 34.097 31.823 -0.017 0.000 1.033 183 V HN 0.370 nan 8.190 nan 0.000 0.429 184 D N 0.183 120.595 120.400 0.019 0.000 2.431 184 D HA 0.171 4.812 4.640 0.002 0.000 0.235 184 D C 0.367 176.697 176.300 0.050 0.000 0.980 184 D CA 0.800 54.819 54.000 0.031 0.000 0.912 184 D CB 1.008 41.824 40.800 0.028 0.000 1.056 184 D HN 0.721 nan 8.370 nan 0.000 0.494 185 E N 0.549 120.786 120.200 0.063 0.000 2.293 185 E HA 0.473 4.824 4.350 0.002 0.000 0.270 185 E C -1.280 175.402 176.600 0.136 0.000 0.879 185 E CA -0.432 56.026 56.400 0.098 0.000 0.756 185 E CB 2.296 32.047 29.700 0.085 0.000 1.208 185 E HN -0.025 nan 8.360 nan 0.000 0.428 186 L N 3.906 125.259 121.223 0.217 0.000 2.362 186 L HA 0.605 4.946 4.340 0.002 0.000 0.271 186 L C -0.451 176.697 176.870 0.464 0.000 1.002 186 L CA -0.850 54.191 54.840 0.335 0.000 0.818 186 L CB 1.848 44.112 42.059 0.342 0.000 1.298 186 L HN 0.447 nan 8.230 nan 0.000 0.420 187 I N 1.935 122.732 120.570 0.378 0.000 2.466 187 I HA 0.347 4.518 4.170 0.002 0.000 0.289 187 I C -1.084 175.055 176.117 0.037 0.000 1.026 187 I CA -0.238 61.207 61.300 0.242 0.000 1.078 187 I CB 2.086 40.157 38.000 0.119 0.000 1.249 187 I HN 0.332 nan 8.210 nan 0.000 0.429 188 F N 7.281 127.028 119.950 -0.339 0.000 2.427 188 F HA 0.632 5.168 4.527 0.015 0.000 0.346 188 F C -0.441 175.203 175.800 -0.261 0.000 1.120 188 F CA -0.502 57.144 58.000 -0.591 0.000 1.033 188 F CB 0.915 39.191 39.000 -1.206 0.000 1.126 188 F HN 0.206 nan 8.300 nan 0.000 0.462 189 I N 5.447 125.731 120.570 -0.477 0.000 2.378 189 I HA 0.325 4.496 4.170 0.002 0.000 0.291 189 I C -0.057 175.926 176.117 -0.223 0.000 0.992 189 I CA -0.385 60.768 61.300 -0.244 0.000 1.154 189 I CB 1.835 39.720 38.000 -0.191 0.000 1.315 189 I HN 0.517 nan 8.210 nan 0.000 0.448 190 T N 4.727 119.278 114.554 -0.006 0.000 2.907 190 T HA 0.420 4.772 4.350 0.002 0.000 0.290 190 T C -0.683 174.043 174.700 0.044 0.000 1.066 190 T CA -0.452 61.695 62.100 0.079 0.000 1.012 190 T CB 1.827 70.837 68.868 0.236 0.000 1.184 190 T HN 0.589 nan 8.240 nan 0.000 0.522 191 E N 1.316 121.559 120.200 0.072 0.000 2.222 191 E HA 0.392 4.743 4.350 0.002 0.000 0.272 191 E C -0.197 176.469 176.600 0.111 0.000 0.982 191 E CA -0.935 55.514 56.400 0.082 0.000 0.842 191 E CB 1.095 30.848 29.700 0.089 0.000 1.144 191 E HN 0.430 nan 8.360 nan 0.000 0.397 192 K N 0.587 121.044 120.400 0.095 0.000 2.230 192 K HA 0.422 4.743 4.320 0.002 0.000 0.253 192 K C 0.279 176.926 176.600 0.079 0.000 1.008 192 K CA -0.074 56.254 56.287 0.067 0.000 0.910 192 K CB 0.278 32.804 32.500 0.044 0.000 0.994 192 K HN 0.773 nan 8.250 nan 0.000 0.495 193 G N 0.927 109.680 108.800 -0.079 0.000 2.770 193 G HA2 -0.167 3.795 3.960 0.002 0.000 0.686 193 G HA3 -0.167 3.795 3.960 0.002 0.000 0.686 193 G C -0.720 173.920 174.900 -0.435 0.000 1.180 193 G CA -0.943 43.912 45.100 -0.408 0.000 0.767 193 G HN 0.560 nan 8.290 nan 0.000 0.646 194 N N 0.688 119.070 118.700 -0.529 0.000 3.091 194 N HA 0.246 4.988 4.740 0.002 0.000 0.301 194 N C -0.089 175.260 175.510 -0.268 0.000 1.325 194 N CA 0.160 53.033 53.050 -0.296 0.000 1.143 194 N CB -0.225 38.145 38.487 -0.196 0.000 1.450 194 N HN 0.334 nan 8.380 nan 0.000 0.542 195 F N 0.913 120.864 119.950 0.001 0.000 2.443 195 F HA 0.124 4.650 4.527 -0.002 0.000 0.353 195 F C 1.914 177.713 175.800 -0.000 0.000 1.101 195 F CA -0.553 57.454 58.000 0.011 0.000 1.226 195 F CB 0.953 39.952 39.000 -0.001 0.000 1.140 195 F HN 0.024 nan 8.300 nan 0.000 0.557 196 E N 1.672 122.001 120.200 0.216 0.000 2.153 196 E HA -0.148 4.203 4.350 0.002 0.000 0.194 196 E C 2.402 179.035 176.600 0.055 0.000 0.988 196 E CA 1.019 57.482 56.400 0.105 0.000 0.811 196 E CB -0.451 29.310 29.700 0.101 0.000 0.746 196 E HN 0.574 nan 8.360 nan 0.000 0.466 197 V N 0.623 120.570 119.914 0.054 0.000 2.343 197 V HA -0.237 3.884 4.120 0.002 0.000 0.247 197 V C 2.443 178.489 176.094 -0.080 0.000 1.051 197 V CA 2.512 64.782 62.300 -0.051 0.000 1.036 197 V CB -0.240 31.507 31.823 -0.127 0.000 0.654 197 V HN 0.232 nan 8.190 nan 0.000 0.451 198 S N -0.407 115.293 115.700 0.001 0.000 2.353 198 S HA -0.277 4.194 4.470 0.002 0.000 0.222 198 S C 2.072 176.638 174.600 -0.056 0.000 1.035 198 S CA 2.249 60.453 58.200 0.008 0.000 1.025 198 S CB -0.422 62.841 63.200 0.105 0.000 0.902 198 S HN 0.751 nan 8.310 nan 0.000 0.440 199 K N 0.365 120.749 120.400 -0.027 0.000 2.063 199 K HA -0.112 4.210 4.320 0.002 0.000 0.208 199 K C 1.879 178.430 176.600 -0.082 0.000 1.048 199 K CA 1.707 57.964 56.287 -0.050 0.000 0.928 199 K CB -0.331 32.158 32.500 -0.018 0.000 0.713 199 K HN 0.364 nan 8.250 nan 0.000 0.442 200 D N 0.272 120.628 120.400 -0.074 0.000 2.117 200 D HA -0.104 4.537 4.640 0.002 0.000 0.197 200 D C 1.975 178.202 176.300 -0.121 0.000 0.987 200 D CA 1.174 55.127 54.000 -0.078 0.000 0.829 200 D CB -0.019 40.745 40.800 -0.060 0.000 0.961 200 D HN 0.139 nan 8.370 nan 0.000 0.460 201 R N -0.048 120.336 120.500 -0.194 0.000 2.090 201 R HA 0.072 4.413 4.340 0.002 0.000 0.228 201 R C 2.504 178.544 176.300 -0.434 0.000 1.110 201 R CA 0.450 56.397 56.100 -0.256 0.000 0.973 201 R CB -0.178 29.884 30.300 -0.397 0.000 0.869 201 R HN 0.224 nan 8.270 nan 0.000 0.440 202 I N 0.804 121.025 120.570 -0.582 0.000 2.163 202 I HA -0.323 3.848 4.170 0.002 0.000 0.243 202 I C 2.656 178.623 176.117 -0.251 0.000 1.085 202 I CA 1.309 62.227 61.300 -0.635 0.000 1.347 202 I CB -0.255 37.494 38.000 -0.417 0.000 1.044 202 I HN 0.123 nan 8.210 nan 0.000 0.408 203 Q N 1.300 121.008 119.800 -0.154 0.000 2.096 203 Q HA -0.169 4.172 4.340 0.002 0.000 0.204 203 Q C 2.097 178.062 176.000 -0.059 0.000 0.982 203 Q CA 2.285 58.040 55.803 -0.080 0.000 0.850 203 Q CB -0.828 27.877 28.738 -0.054 0.000 0.901 203 Q HN 0.496 nan 8.270 nan 0.000 0.422 204 G N -0.720 108.057 108.800 -0.038 0.000 2.422 204 G HA2 -0.245 3.717 3.960 0.002 0.000 0.218 204 G HA3 -0.245 3.717 3.960 0.002 0.000 0.218 204 G C 1.289 176.205 174.900 0.026 0.000 1.140 204 G CA 0.649 45.756 45.100 0.013 0.000 0.775 204 G HN 0.466 nan 8.290 nan 0.000 0.545 205 F N 1.437 121.294 119.950 -0.155 0.000 2.084 205 F HA 0.060 4.585 4.527 -0.003 0.000 0.296 205 F C 2.605 178.233 175.800 -0.286 0.000 1.111 205 F CA 1.866 59.769 58.000 -0.162 0.000 1.224 205 F CB -0.158 38.695 39.000 -0.244 0.000 0.991 205 F HN 0.214 nan 8.300 nan 0.000 0.471 206 E N -0.402 119.583 120.200 -0.358 0.000 2.110 206 E HA -0.180 4.171 4.350 0.002 0.000 0.193 206 E C 2.090 178.456 176.600 -0.388 0.000 0.988 206 E CA 1.758 57.790 56.400 -0.614 0.000 0.804 206 E CB -0.297 29.261 29.700 -0.236 0.000 0.745 206 E HN 0.429 nan 8.360 nan 0.000 0.458 207 T N 0.567 115.002 114.554 -0.199 0.000 2.737 207 T HA -0.094 4.257 4.350 0.002 0.000 0.265 207 T C 2.094 176.749 174.700 -0.074 0.000 1.038 207 T CA 0.878 62.920 62.100 -0.097 0.000 1.144 207 T CB -0.093 68.750 68.868 -0.042 0.000 0.866 207 T HN -0.020 nan 8.240 nan 0.000 0.434 208 V N 1.642 121.502 119.914 -0.090 0.000 2.427 208 V HA -0.090 4.031 4.120 0.002 0.000 0.248 208 V C 2.857 178.955 176.094 0.006 0.000 1.051 208 V CA 1.501 63.811 62.300 0.017 0.000 1.048 208 V CB -1.111 30.704 31.823 -0.013 0.000 0.666 208 V HN 0.503 nan 8.190 nan 0.000 0.456 209 A N 0.848 123.505 122.820 -0.272 0.000 1.902 209 A HA -0.209 4.112 4.320 0.002 0.000 0.217 209 A C 2.535 180.104 177.584 -0.025 0.000 1.181 209 A CA 2.347 54.223 52.037 -0.269 0.000 0.623 209 A CB -0.678 17.877 19.000 -0.742 0.000 0.818 209 A HN 0.677 nan 8.150 nan 0.000 0.443 210 S N -0.888 114.790 115.700 -0.035 0.000 2.387 210 S HA -0.184 4.287 4.470 0.002 0.000 0.226 210 S C 1.982 176.607 174.600 0.042 0.000 1.026 210 S CA 1.299 59.540 58.200 0.069 0.000 0.972 210 S CB -0.436 62.807 63.200 0.072 0.000 0.814 210 S HN 0.501 nan 8.310 nan 0.000 0.477 211 Q N 1.024 120.842 119.800 0.030 0.000 2.181 211 Q HA 0.033 4.374 4.340 0.002 0.000 0.205 211 Q C 0.914 176.808 176.000 -0.177 0.000 0.980 211 Q CA 1.634 57.405 55.803 -0.053 0.000 0.862 211 Q CB -0.577 28.146 28.738 -0.024 0.000 0.905 211 Q HN 0.712 nan 8.270 nan 0.000 0.429 212 F N 0.117 120.046 119.950 -0.035 0.000 2.641 212 F HA 0.284 4.808 4.527 -0.005 0.000 0.302 212 F C 0.454 176.248 175.800 -0.010 0.000 1.098 212 F CA -0.177 57.809 58.000 -0.024 0.000 1.318 212 F CB 0.022 39.003 39.000 -0.032 0.000 1.035 212 F HN 0.091 nan 8.300 nan 0.000 0.551 213 N N 1.793 120.559 118.700 0.110 0.000 2.725 213 N HA -0.209 4.533 4.740 0.002 0.000 0.251 213 N C -0.922 174.648 175.510 0.100 0.000 1.031 213 N CA 0.008 53.107 53.050 0.082 0.000 0.720 213 N CB -0.704 37.807 38.487 0.040 0.000 0.930 213 N HN 0.120 nan 8.380 nan 0.000 0.543 214 L N 1.110 122.410 121.223 0.128 0.000 2.344 214 L HA 0.401 4.743 4.340 0.002 0.000 0.272 214 L C 0.349 177.312 176.870 0.155 0.000 1.035 214 L CA -0.261 54.649 54.840 0.118 0.000 0.807 214 L CB 1.197 43.310 42.059 0.091 0.000 1.237 214 L HN 0.043 nan 8.230 nan 0.000 0.442 215 D N 1.561 122.026 120.400 0.107 0.000 2.350 215 D HA 0.348 4.989 4.640 0.002 0.000 0.249 215 D C -0.890 175.515 176.300 0.176 0.000 1.119 215 D CA 0.521 54.564 54.000 0.072 0.000 0.886 215 D CB 0.869 41.689 40.800 0.034 0.000 1.195 215 D HN 0.385 nan 8.370 nan 0.000 0.437 216 Y N -1.252 119.089 120.300 0.068 0.000 2.597 216 Y HA 0.469 5.024 4.550 0.007 0.000 0.340 216 Y C -1.115 174.889 175.900 0.174 0.000 1.097 216 Y CA -1.218 56.972 58.100 0.149 0.000 1.037 216 Y CB 1.164 39.699 38.460 0.125 0.000 1.305 216 Y HN 0.334 nan 8.280 nan 0.000 0.463 217 Q N 2.326 122.369 119.800 0.406 0.000 2.456 217 Q HA 0.722 5.063 4.340 0.002 0.000 0.283 217 Q C -1.864 174.343 176.000 0.346 0.000 1.084 217 Q CA -1.137 54.825 55.803 0.266 0.000 0.801 217 Q CB 3.053 31.868 28.738 0.130 0.000 1.434 217 Q HN 0.669 nan 8.270 nan 0.000 0.419 218 I N 2.460 123.171 120.570 0.235 0.000 2.404 218 I HA 0.472 4.643 4.170 0.002 0.000 0.293 218 I C -0.448 175.698 176.117 0.048 0.000 0.992 218 I CA -0.906 60.494 61.300 0.165 0.000 1.149 218 I CB 1.272 39.367 38.000 0.158 0.000 1.315 218 I HN 0.709 nan 8.210 nan 0.000 0.446 219 I N 4.920 125.479 120.570 -0.018 0.000 2.389 219 I HA 0.308 4.480 4.170 0.002 0.000 0.288 219 I C 0.157 176.178 176.117 -0.161 0.000 0.999 219 I CA -0.515 60.676 61.300 -0.182 0.000 1.129 219 I CB 2.082 39.892 38.000 -0.316 0.000 1.288 219 I HN 0.562 nan 8.210 nan 0.000 0.444 220 E N 4.639 124.739 120.200 -0.167 0.000 2.156 220 E HA 0.487 4.838 4.350 0.002 0.000 0.279 220 E C -1.055 175.480 176.600 -0.109 0.000 0.965 220 E CA -0.220 56.131 56.400 -0.082 0.000 0.789 220 E CB 1.741 31.433 29.700 -0.013 0.000 1.098 220 E HN 0.570 nan 8.360 nan 0.000 0.397 221 T N 1.682 116.217 114.554 -0.033 0.000 2.883 221 T HA 0.360 4.711 4.350 0.002 0.000 0.301 221 T C -0.710 174.043 174.700 0.088 0.000 1.158 221 T CA -0.596 61.546 62.100 0.071 0.000 1.007 221 T CB 1.272 70.179 68.868 0.065 0.000 1.186 221 T HN 0.478 nan 8.240 nan 0.000 0.499 222 S N 2.391 118.161 115.700 0.117 0.000 2.652 222 S HA 0.268 4.739 4.470 0.002 0.000 0.270 222 S C 1.243 175.886 174.600 0.072 0.000 1.243 222 S CA -0.437 57.812 58.200 0.081 0.000 0.999 222 S CB 0.607 63.849 63.200 0.070 0.000 0.973 222 S HN 0.842 nan 8.310 nan 0.000 0.544 223 N N -0.019 118.712 118.700 0.051 0.000 2.609 223 N HA -0.100 4.641 4.740 0.002 0.000 0.190 223 N C -0.399 175.132 175.510 0.034 0.000 1.157 223 N CA 0.191 53.264 53.050 0.040 0.000 0.918 223 N CB -0.802 37.704 38.487 0.031 0.000 0.978 223 N HN 0.788 nan 8.380 nan 0.000 0.448 224 E N 0.629 120.852 120.200 0.038 0.000 2.324 224 E HA 0.034 4.385 4.350 0.002 0.000 0.271 224 E C 0.856 177.469 176.600 0.022 0.000 1.028 224 E CA -0.416 55.999 56.400 0.024 0.000 0.890 224 E CB 1.179 30.891 29.700 0.020 0.000 1.004 224 E HN 0.188 nan 8.360 nan 0.000 0.431 225 R N 3.670 124.176 120.500 0.011 0.000 2.136 225 R HA -0.309 4.032 4.340 0.002 0.000 0.242 225 R C 1.966 178.265 176.300 -0.002 0.000 1.131 225 R CA 2.420 58.523 56.100 0.004 0.000 0.937 225 R CB -0.110 30.189 30.300 -0.002 0.000 0.863 225 R HN 0.737 nan 8.270 nan 0.000 0.435 226 E N -0.564 119.630 120.200 -0.010 0.000 2.070 226 E HA -0.198 4.153 4.350 0.002 0.000 0.197 226 E C 1.807 178.380 176.600 -0.045 0.000 1.004 226 E CA 2.003 58.387 56.400 -0.027 0.000 0.805 226 E CB 0.039 29.722 29.700 -0.028 0.000 0.744 226 E HN 0.327 nan 8.360 nan 0.000 0.451 227 V N 1.714 121.610 119.914 -0.031 0.000 2.307 227 V HA -0.258 3.864 4.120 0.002 0.000 0.245 227 V C 2.501 178.592 176.094 -0.004 0.000 1.045 227 V CA 1.334 63.600 62.300 -0.057 0.000 1.024 227 V CB -0.456 31.376 31.823 0.015 0.000 0.651 227 V HN 0.342 nan 8.190 nan 0.000 0.449 228 I N -0.091 120.531 120.570 0.087 0.000 2.163 228 I HA -0.236 3.935 4.170 0.002 0.000 0.243 228 I C 2.524 178.693 176.117 0.085 0.000 1.085 228 I CA 1.649 63.035 61.300 0.143 0.000 1.347 228 I CB -1.152 36.893 38.000 0.076 0.000 1.044 228 I HN 0.345 nan 8.210 nan 0.000 0.408 229 L N 1.872 123.105 121.223 0.017 0.000 2.043 229 L HA -0.275 4.066 4.340 0.002 0.000 0.212 229 L C 2.202 179.055 176.870 -0.028 0.000 1.075 229 L CA 2.315 57.148 54.840 -0.012 0.000 0.752 229 L CB -1.172 40.870 42.059 -0.028 0.000 0.891 229 L HN 0.306 nan 8.230 nan 0.000 0.432 230 N N -1.905 116.747 118.700 -0.080 0.000 2.120 230 N HA -0.260 4.481 4.740 0.002 0.000 0.188 230 N C 1.845 177.295 175.510 -0.101 0.000 1.024 230 N CA 1.710 54.679 53.050 -0.136 0.000 0.852 230 N CB -0.361 37.976 38.487 -0.249 0.000 1.003 230 N HN 0.440 nan 8.380 nan 0.000 0.424 231 Y N -0.074 120.229 120.300 0.005 0.000 2.181 231 Y HA -0.060 4.493 4.550 0.005 0.000 0.288 231 Y C 2.177 178.085 175.900 0.015 0.000 1.146 231 Y CA 1.019 59.126 58.100 0.012 0.000 1.164 231 Y CB -0.250 38.217 38.460 0.012 0.000 0.982 231 Y HN 0.176 nan 8.280 nan 0.000 0.515 232 M N -0.548 119.144 119.600 0.153 0.000 2.349 232 M HA -0.145 4.336 4.480 0.002 0.000 0.266 232 M C 1.969 178.307 176.300 0.062 0.000 1.076 232 M CA 1.171 56.523 55.300 0.087 0.000 1.126 232 M CB -1.115 31.509 32.600 0.039 0.000 1.392 232 M HN 0.345 nan 8.290 nan 0.000 0.440 233 Q N 0.333 120.152 119.800 0.031 0.000 2.061 233 Q HA -0.155 4.186 4.340 0.002 0.000 0.204 233 Q C 1.905 177.961 176.000 0.094 0.000 0.984 233 Q CA 1.245 57.069 55.803 0.034 0.000 0.846 233 Q CB -0.170 28.568 28.738 0.000 0.000 0.902 233 Q HN 0.550 nan 8.270 nan 0.000 0.421 234 N N 0.135 118.884 118.700 0.082 0.000 2.192 234 N HA -0.155 4.586 4.740 0.002 0.000 0.188 234 N C 1.386 176.956 175.510 0.101 0.000 1.013 234 N CA 0.997 54.100 53.050 0.090 0.000 0.863 234 N CB 0.061 38.610 38.487 0.104 0.000 0.990 234 N HN 0.268 nan 8.380 nan 0.000 0.430 235 L N -0.944 120.350 121.223 0.118 0.000 2.616 235 L HA 0.056 4.397 4.340 0.002 0.000 0.229 235 L C 2.081 179.030 176.870 0.132 0.000 1.110 235 L CA -0.054 54.851 54.840 0.108 0.000 0.884 235 L CB -0.307 41.813 42.059 0.101 0.000 1.115 235 L HN 0.264 nan 8.230 nan 0.000 0.481 236 H N 0.599 119.685 119.070 0.027 0.000 2.321 236 H HA -0.217 4.340 4.556 0.002 0.000 0.295 236 H C 1.837 177.172 175.328 0.011 0.000 1.102 236 H CA 2.080 58.138 56.048 0.016 0.000 1.266 236 H CB 0.445 30.213 29.762 0.010 0.000 1.363 236 H HN 0.232 nan 8.280 nan 0.000 0.492 237 T N 0.196 114.706 114.554 -0.074 0.000 2.746 237 T HA -0.150 4.201 4.350 0.002 0.000 0.267 237 T C 2.077 176.739 174.700 -0.063 0.000 1.039 237 T CA 1.481 63.499 62.100 -0.136 0.000 1.142 237 T CB -0.228 68.593 68.868 -0.079 0.000 0.866 237 T HN 0.331 nan 8.240 nan 0.000 0.444 238 R N 0.514 121.009 120.500 -0.007 0.000 2.090 238 R HA 0.133 4.474 4.340 0.002 0.000 0.228 238 R C 2.255 178.565 176.300 0.017 0.000 1.110 238 R CA 0.788 56.893 56.100 0.008 0.000 0.973 238 R CB -0.377 29.939 30.300 0.027 0.000 0.869 238 R HN 0.344 nan 8.270 nan 0.000 0.440 239 L N 0.374 121.619 121.223 0.037 0.000 2.353 239 L HA -0.131 4.210 4.340 0.002 0.000 0.220 239 L C 1.599 178.488 176.870 0.031 0.000 1.133 239 L CA 1.255 56.126 54.840 0.052 0.000 0.798 239 L CB -0.123 41.992 42.059 0.092 0.000 0.922 239 L HN 0.153 nan 8.230 nan 0.000 0.445 240 K N -1.138 119.256 120.400 -0.009 0.000 2.358 240 K HA 0.068 4.389 4.320 0.002 0.000 0.200 240 K C 0.118 176.697 176.600 -0.034 0.000 1.030 240 K CA -0.209 56.059 56.287 -0.032 0.000 1.097 240 K CB 0.398 32.840 32.500 -0.096 0.000 0.862 240 K HN 0.068 nan 8.250 nan 0.000 0.534 241 D N 2.257 122.643 120.400 -0.024 0.000 2.358 241 D HA 0.038 4.679 4.640 0.002 0.000 0.258 241 D C -1.898 174.398 176.300 -0.008 0.000 1.223 241 D CA -1.705 52.285 54.000 -0.018 0.000 0.886 241 D CB 1.629 42.422 40.800 -0.011 0.000 1.120 241 D HN -0.062 nan 8.370 nan 0.000 0.482 242 P HA -0.015 nan 4.420 nan 0.000 0.225 242 P C 0.981 178.280 177.300 -0.002 0.000 1.156 242 P CA 0.331 63.427 63.100 -0.005 0.000 0.787 242 P CB 0.433 32.128 31.700 -0.008 0.000 0.802 243 N N -0.471 118.228 118.700 -0.002 0.000 2.457 243 N HA 0.001 4.743 4.740 0.002 0.000 0.180 243 N C 0.178 175.691 175.510 0.005 0.000 1.050 243 N CA 0.594 53.645 53.050 0.001 0.000 0.906 243 N CB -0.076 38.411 38.487 0.000 0.000 0.968 243 N HN 0.181 nan 8.380 nan 0.000 0.445 244 I N 1.526 122.100 120.570 0.007 0.000 2.330 244 I HA 0.137 4.308 4.170 0.002 0.000 0.289 244 I C -0.093 176.033 176.117 0.016 0.000 1.001 244 I CA -0.418 60.890 61.300 0.013 0.000 1.193 244 I CB 1.506 39.517 38.000 0.018 0.000 1.345 244 I HN -0.338 nan 8.210 nan 0.000 0.461 245 K N 6.867 127.276 120.400 0.015 0.000 2.285 245 K HA 0.436 4.757 4.320 0.002 0.000 0.286 245 K C -0.549 176.066 176.600 0.024 0.000 1.072 245 K CA -0.472 55.823 56.287 0.014 0.000 0.913 245 K CB 0.902 33.404 32.500 0.003 0.000 1.067 245 K HN 0.535 nan 8.250 nan 0.000 0.479 246 Q N 0.762 120.580 119.800 0.031 0.000 2.351 246 Q HA 0.664 5.006 4.340 0.002 0.000 0.273 246 Q C -1.278 174.752 176.000 0.050 0.000 1.077 246 Q CA -0.807 55.025 55.803 0.049 0.000 0.843 246 Q CB 2.409 31.182 28.738 0.057 0.000 1.367 246 Q HN 0.725 nan 8.270 nan 0.000 0.449 247 A N 1.869 124.734 122.820 0.075 0.000 2.422 247 A HA 0.710 5.031 4.320 0.002 0.000 0.302 247 A C -1.264 176.381 177.584 0.103 0.000 1.041 247 A CA -0.564 51.521 52.037 0.078 0.000 0.708 247 A CB 0.877 19.922 19.000 0.075 0.000 1.257 247 A HN 0.693 nan 8.150 nan 0.000 0.414 248 I N 2.687 123.303 120.570 0.077 0.000 2.362 248 I HA 0.390 4.562 4.170 0.002 0.000 0.289 248 I C -0.776 175.357 176.117 0.026 0.000 0.994 248 I CA -0.226 61.105 61.300 0.052 0.000 1.158 248 I CB 1.473 39.495 38.000 0.036 0.000 1.315 248 I HN 0.497 nan 8.210 nan 0.000 0.451 249 I N 5.258 125.780 120.570 -0.081 0.000 2.378 249 I HA 0.319 4.490 4.170 0.002 0.000 0.291 249 I C -0.150 175.648 176.117 -0.531 0.000 0.992 249 I CA -0.112 61.051 61.300 -0.228 0.000 1.154 249 I CB 1.774 39.702 38.000 -0.120 0.000 1.315 249 I HN 0.488 nan 8.210 nan 0.000 0.448 250 S N 5.240 120.719 115.700 -0.368 0.000 2.549 250 S HA 0.267 4.738 4.470 0.002 0.000 0.297 250 S C 0.733 175.144 174.600 -0.315 0.000 1.115 250 S CA -0.661 57.321 58.200 -0.364 0.000 1.059 250 S CB 1.926 65.147 63.200 0.035 0.000 1.046 250 S HN 0.589 nan 8.310 nan 0.000 0.506 251 L N 1.889 122.900 121.223 -0.354 0.000 2.051 251 L HA -0.069 4.272 4.340 0.002 0.000 0.214 251 L C 0.379 177.273 176.870 0.040 0.000 1.076 251 L CA 2.193 56.991 54.840 -0.070 0.000 0.758 251 L CB -0.260 41.791 42.059 -0.013 0.000 0.890 251 L HN 0.851 nan 8.230 nan 0.000 0.433 252 D N -4.369 116.050 120.400 0.032 0.000 2.717 252 D HA 0.450 5.091 4.640 0.002 0.000 0.223 252 D C 0.546 176.872 176.300 0.042 0.000 1.240 252 D CA 0.153 54.170 54.000 0.029 0.000 0.801 252 D CB 1.253 42.028 40.800 -0.043 0.000 1.556 252 D HN 0.029 nan 8.370 nan 0.000 0.462 253 A N 2.285 125.131 122.820 0.043 0.000 1.940 253 A HA -0.137 4.184 4.320 0.002 0.000 0.219 253 A C 1.911 179.550 177.584 0.092 0.000 1.176 253 A CA 1.630 53.705 52.037 0.064 0.000 0.631 253 A CB -0.553 18.475 19.000 0.046 0.000 0.814 253 A HN 0.629 nan 8.150 nan 0.000 0.446 254 M N -0.888 118.753 119.600 0.067 0.000 2.132 254 M HA -0.036 4.446 4.480 0.002 0.000 0.263 254 M C 1.889 178.220 176.300 0.052 0.000 1.065 254 M CA 1.432 56.768 55.300 0.060 0.000 1.122 254 M CB -0.703 31.934 32.600 0.062 0.000 1.365 254 M HN 0.376 nan 8.290 nan 0.000 0.411 255 L N -0.847 120.405 121.223 0.049 0.000 2.046 255 L HA -0.193 4.148 4.340 0.002 0.000 0.208 255 L C 2.315 179.216 176.870 0.051 0.000 1.077 255 L CA 2.151 57.014 54.840 0.038 0.000 0.747 255 L CB -1.162 40.910 42.059 0.022 0.000 0.896 255 L HN 0.486 nan 8.230 nan 0.000 0.432 256 H N -0.739 118.309 119.070 -0.036 0.000 2.387 256 H HA -0.163 4.395 4.556 0.003 0.000 0.299 256 H C 2.076 177.387 175.328 -0.029 0.000 1.099 256 H CA 2.285 58.306 56.048 -0.044 0.000 1.315 256 H CB -0.170 29.564 29.762 -0.048 0.000 1.380 256 H HN 0.395 nan 8.280 nan 0.000 0.513 257 L N -0.760 120.478 121.223 0.025 0.000 2.141 257 L HA -0.124 4.218 4.340 0.002 0.000 0.209 257 L C 2.753 179.586 176.870 -0.062 0.000 1.094 257 L CA 0.866 55.686 54.840 -0.033 0.000 0.763 257 L CB -0.546 41.516 42.059 0.005 0.000 0.908 257 L HN 0.394 nan 8.230 nan 0.000 0.437 258 A N 0.379 123.176 122.820 -0.039 0.000 1.898 258 A HA -0.153 4.168 4.320 0.002 0.000 0.216 258 A C 2.153 179.704 177.584 -0.055 0.000 1.181 258 A CA 1.150 53.167 52.037 -0.034 0.000 0.620 258 A CB -0.391 18.604 19.000 -0.009 0.000 0.819 258 A HN 0.254 nan 8.150 nan 0.000 0.442 259 I N 0.237 120.751 120.570 -0.094 0.000 2.163 259 I HA -0.253 3.918 4.170 0.002 0.000 0.243 259 I C 2.456 178.490 176.117 -0.139 0.000 1.085 259 I CA 1.341 62.568 61.300 -0.122 0.000 1.347 259 I CB -1.613 36.276 38.000 -0.185 0.000 1.044 259 I HN 0.291 nan 8.210 nan 0.000 0.408 260 L N 0.077 121.175 121.223 -0.208 0.000 2.131 260 L HA -0.201 4.140 4.340 0.002 0.000 0.210 260 L C 2.767 179.617 176.870 -0.033 0.000 1.092 260 L CA 1.333 56.089 54.840 -0.140 0.000 0.759 260 L CB -0.680 41.282 42.059 -0.162 0.000 0.903 260 L HN 0.240 nan 8.230 nan 0.000 0.435 261 S N -0.380 115.294 115.700 -0.043 0.000 2.368 261 S HA -0.125 4.346 4.470 0.002 0.000 0.224 261 S C 1.959 176.580 174.600 0.035 0.000 1.029 261 S CA 1.134 59.326 58.200 -0.013 0.000 0.988 261 S CB -0.053 63.123 63.200 -0.039 0.000 0.838 261 S HN 0.177 nan 8.310 nan 0.000 0.462 262 V N 1.855 121.772 119.914 0.005 0.000 2.358 262 V HA -0.077 4.044 4.120 0.002 0.000 0.246 262 V C 2.347 178.443 176.094 0.003 0.000 1.047 262 V CA 1.214 63.516 62.300 0.003 0.000 1.035 262 V CB -0.592 31.227 31.823 -0.007 0.000 0.658 262 V HN 0.375 nan 8.190 nan 0.000 0.452 263 L N -1.029 120.196 121.223 0.002 0.000 2.079 263 L HA -0.183 4.158 4.340 0.002 0.000 0.210 263 L C 2.218 179.102 176.870 0.023 0.000 1.081 263 L CA 1.880 56.719 54.840 -0.001 0.000 0.752 263 L CB -1.274 40.779 42.059 -0.010 0.000 0.896 263 L HN 0.434 nan 8.230 nan 0.000 0.433 264 Y N 0.527 120.796 120.300 -0.052 0.000 2.145 264 Y HA -0.277 4.274 4.550 0.001 0.000 0.286 264 Y C 2.726 178.601 175.900 -0.042 0.000 1.145 264 Y CA 2.055 60.130 58.100 -0.040 0.000 1.148 264 Y CB 0.019 38.456 38.460 -0.039 0.000 0.981 264 Y HN 0.318 nan 8.280 nan 0.000 0.507 265 E N -0.052 120.225 120.200 0.129 0.000 2.160 265 E HA -0.194 4.157 4.350 0.002 0.000 0.195 265 E C 1.575 178.135 176.600 -0.067 0.000 0.991 265 E CA 1.369 57.796 56.400 0.045 0.000 0.810 265 E CB -0.255 29.467 29.700 0.037 0.000 0.742 265 E HN 0.557 nan 8.360 nan 0.000 0.466 266 L N 0.393 121.549 121.223 -0.111 0.000 2.607 266 L HA 0.124 4.465 4.340 0.002 0.000 0.228 266 L C 0.769 177.555 176.870 -0.141 0.000 1.123 266 L CA -0.039 54.673 54.840 -0.213 0.000 0.890 266 L CB -0.272 41.585 42.059 -0.336 0.000 1.103 266 L HN 0.265 nan 8.230 nan 0.000 0.468 267 N N 1.336 119.955 118.700 -0.135 0.000 2.735 267 N HA -0.208 4.533 4.740 0.002 0.000 0.248 267 N C -0.113 175.369 175.510 -0.048 0.000 1.083 267 N CA -0.009 52.962 53.050 -0.130 0.000 0.703 267 N CB -0.560 37.871 38.487 -0.093 0.000 1.005 267 N HN 0.323 nan 8.380 nan 0.000 0.550 268 I N 2.305 122.856 120.570 -0.032 0.000 2.281 268 I HA 0.066 4.238 4.170 0.002 0.000 0.293 268 I C 0.775 176.887 176.117 -0.007 0.000 1.085 268 I CA -0.257 61.052 61.300 0.015 0.000 1.257 268 I CB 0.432 38.457 38.000 0.041 0.000 1.430 268 I HN 0.116 nan 8.210 nan 0.000 0.489 269 E N 7.664 127.858 120.200 -0.010 0.000 2.301 269 E HA 0.581 4.932 4.350 0.002 0.000 0.275 269 E C -0.878 175.726 176.600 0.006 0.000 1.030 269 E CA -0.611 55.781 56.400 -0.012 0.000 0.852 269 E CB 2.081 31.766 29.700 -0.025 0.000 1.060 269 E HN 0.453 nan 8.360 nan 0.000 0.401 270 I N 2.921 123.499 120.570 0.014 0.000 2.465 270 I HA 0.208 4.379 4.170 0.002 0.000 0.291 270 I C -1.696 174.434 176.117 0.022 0.000 1.014 270 I CA -2.322 58.991 61.300 0.022 0.000 1.093 270 I CB 2.360 40.377 38.000 0.029 0.000 1.267 270 I HN 0.498 nan 8.210 nan 0.000 0.431 271 P HA -0.025 nan 4.420 nan 0.000 0.245 271 P C 1.215 178.522 177.300 0.012 0.000 1.206 271 P CA 0.530 63.641 63.100 0.017 0.000 0.781 271 P CB 0.324 32.033 31.700 0.015 0.000 0.994 272 K N 0.845 121.250 120.400 0.009 0.000 2.034 272 K HA -0.190 4.131 4.320 0.002 0.000 0.214 272 K C 1.413 178.017 176.600 0.006 0.000 1.051 272 K CA 2.001 58.291 56.287 0.005 0.000 0.931 272 K CB -0.225 32.276 32.500 0.001 0.000 0.715 272 K HN 0.004 nan 8.250 nan 0.000 0.446 273 D N -0.496 119.909 120.400 0.009 0.000 2.149 273 D HA 0.006 4.647 4.640 0.002 0.000 0.206 273 D C 0.302 176.614 176.300 0.020 0.000 0.967 273 D CA 0.744 54.753 54.000 0.014 0.000 0.848 273 D CB 0.469 41.281 40.800 0.020 0.000 0.998 273 D HN 0.004 nan 8.370 nan 0.000 0.474 274 V N 0.973 120.901 119.914 0.023 0.000 2.925 274 V HA 0.322 4.444 4.120 0.002 0.000 0.311 274 V C -0.215 175.895 176.094 0.028 0.000 1.104 274 V CA -0.746 61.571 62.300 0.029 0.000 0.954 274 V CB 2.603 34.447 31.823 0.036 0.000 1.022 274 V HN -0.071 nan 8.190 nan 0.000 0.427 275 M N 3.166 122.784 119.600 0.030 0.000 2.314 275 M HA 0.622 5.103 4.480 0.002 0.000 0.342 275 M C 0.002 176.334 176.300 0.053 0.000 1.171 275 M CA -0.164 55.155 55.300 0.032 0.000 1.098 275 M CB 1.936 34.544 32.600 0.013 0.000 1.559 275 M HN 0.926 nan 8.290 nan 0.000 0.459 276 T N -0.302 114.294 114.554 0.070 0.000 2.906 276 T HA 0.943 5.294 4.350 0.002 0.000 0.295 276 T C -1.007 173.740 174.700 0.079 0.000 1.061 276 T CA -0.883 61.291 62.100 0.124 0.000 1.000 276 T CB 2.145 71.130 68.868 0.195 0.000 1.103 276 T HN 0.888 nan 8.240 nan 0.000 0.486 277 A N 0.868 123.681 122.820 -0.012 0.000 2.601 277 A HA 0.931 5.252 4.320 0.002 0.000 0.291 277 A C -0.302 176.957 177.584 -0.541 0.000 1.075 277 A CA -0.504 51.394 52.037 -0.232 0.000 0.671 277 A CB 1.544 20.459 19.000 -0.142 0.000 1.277 277 A HN 1.287 nan 8.150 nan 0.000 0.417 278 T N -0.932 113.252 114.554 -0.617 0.000 2.637 278 T HA 0.756 5.107 4.350 0.002 0.000 0.303 278 T C -1.629 172.735 174.700 -0.559 0.000 1.288 278 T CA -0.315 61.427 62.100 -0.595 0.000 1.040 278 T CB 0.506 68.936 68.868 -0.730 0.000 1.644 278 T HN 0.665 nan 8.240 nan 0.000 0.480 279 F N 1.668 121.513 119.950 -0.175 0.000 2.575 279 F HA 0.573 5.099 4.527 -0.001 0.000 0.330 279 F C 0.984 176.735 175.800 -0.081 0.000 1.056 279 F CA -0.678 57.264 58.000 -0.097 0.000 0.964 279 F CB 1.061 40.021 39.000 -0.067 0.000 1.258 279 F HN 0.803 nan 8.300 nan 0.000 0.484 280 N N 2.166 120.965 118.700 0.165 0.000 2.568 280 N HA -0.218 4.523 4.740 0.002 0.000 0.277 280 N C -1.100 174.447 175.510 0.061 0.000 1.200 280 N CA -0.241 52.874 53.050 0.110 0.000 0.702 280 N CB -0.606 37.947 38.487 0.110 0.000 0.889 280 N HN 0.760 nan 8.380 nan 0.000 0.546 281 D N 1.260 121.682 120.400 0.037 0.000 2.493 281 D HA 0.251 4.892 4.640 0.002 0.000 0.240 281 D C 0.185 176.514 176.300 0.048 0.000 1.142 281 D CA 1.007 55.018 54.000 0.019 0.000 0.872 281 D CB 0.780 41.581 40.800 0.002 0.000 1.173 281 D HN 0.528 nan 8.370 nan 0.000 0.467 282 S N 2.767 118.500 115.700 0.054 0.000 2.819 282 S HA 0.173 4.644 4.470 0.002 0.000 0.299 282 S C 0.569 175.238 174.600 0.115 0.000 1.192 282 S CA -0.778 57.476 58.200 0.090 0.000 0.847 282 S CB 0.030 63.290 63.200 0.099 0.000 1.224 282 S HN 0.430 nan 8.310 nan 0.000 0.537 283 Y N 0.918 121.226 120.300 0.013 0.000 2.315 283 Y HA 0.080 4.631 4.550 0.002 0.000 0.288 283 Y C 1.779 177.686 175.900 0.013 0.000 1.154 283 Y CA 1.557 59.663 58.100 0.010 0.000 1.229 283 Y CB -0.558 37.908 38.460 0.009 0.000 0.980 283 Y HN 0.561 nan 8.280 nan 0.000 0.540 284 L N -0.999 120.231 121.223 0.011 0.000 2.156 284 L HA -0.159 4.182 4.340 0.002 0.000 0.208 284 L C 2.421 179.250 176.870 -0.068 0.000 1.095 284 L CA 1.681 56.492 54.840 -0.050 0.000 0.770 284 L CB -0.884 41.192 42.059 0.028 0.000 0.914 284 L HN 0.270 nan 8.230 nan 0.000 0.439 285 T N -3.572 110.961 114.554 -0.035 0.000 2.942 285 T HA -0.168 4.184 4.350 0.002 0.000 0.265 285 T C 1.640 176.302 174.700 -0.063 0.000 1.062 285 T CA 0.812 62.895 62.100 -0.027 0.000 1.139 285 T CB -0.148 68.707 68.868 -0.021 0.000 0.883 285 T HN 0.298 nan 8.240 nan 0.000 0.468 286 E N 1.691 121.833 120.200 -0.096 0.000 2.085 286 E HA -0.125 4.226 4.350 0.002 0.000 0.194 286 E C 1.630 178.121 176.600 -0.182 0.000 0.994 286 E CA 1.381 57.708 56.400 -0.121 0.000 0.801 286 E CB -0.227 29.407 29.700 -0.110 0.000 0.743 286 E HN 0.865 nan 8.360 nan 0.000 0.453 287 I N -2.536 117.861 120.570 -0.289 0.000 3.877 287 I HA 0.454 4.625 4.170 0.002 0.000 0.332 287 I C 0.379 176.399 176.117 -0.162 0.000 1.525 287 I CA -0.711 60.429 61.300 -0.267 0.000 1.146 287 I CB 0.651 38.389 38.000 -0.438 0.000 1.137 287 I HN -0.098 nan 8.210 nan 0.000 0.424 288 A N 0.897 123.652 122.820 -0.108 0.000 2.346 288 A HA 0.589 4.910 4.320 0.002 0.000 0.255 288 A C 0.367 177.924 177.584 -0.045 0.000 1.113 288 A CA -0.124 51.877 52.037 -0.059 0.000 0.798 288 A CB 0.229 19.222 19.000 -0.012 0.000 1.073 288 A HN 0.433 nan 8.150 nan 0.000 0.502 289 S N 2.488 118.167 115.700 -0.034 0.000 2.532 289 S HA 0.488 4.960 4.470 0.002 0.000 0.318 289 S C -2.384 172.230 174.600 0.023 0.000 1.083 289 S CA -0.823 57.372 58.200 -0.009 0.000 1.131 289 S CB 0.685 63.868 63.200 -0.028 0.000 0.973 289 S HN 0.658 nan 8.310 nan 0.000 0.468 290 P HA 0.446 nan 4.420 nan 0.000 0.278 290 P C -3.045 174.260 177.300 0.009 0.000 1.266 290 P CA -2.270 60.841 63.100 0.019 0.000 0.807 290 P CB -0.409 31.308 31.700 0.027 0.000 1.094 291 P HA 0.000 nan 4.420 nan 0.000 0.263 291 P C -0.231 177.070 177.300 0.002 0.000 1.175 291 P CA 0.829 63.919 63.100 -0.016 0.000 0.761 291 P CB 0.091 31.777 31.700 -0.023 0.000 0.794 292 Q N 1.746 121.545 119.800 -0.003 0.000 2.271 292 Q HA 0.249 4.590 4.340 0.002 0.000 0.258 292 Q C -0.049 175.924 176.000 -0.046 0.000 0.936 292 Q CA -0.228 55.577 55.803 0.003 0.000 0.909 292 Q CB 1.017 29.774 28.738 0.031 0.000 1.253 292 Q HN 0.335 nan 8.270 nan 0.000 0.440 293 T N 1.588 116.112 114.554 -0.049 0.000 2.888 293 T HA 0.206 4.557 4.350 0.002 0.000 0.301 293 T C -0.133 174.466 174.700 -0.167 0.000 1.001 293 T CA 0.121 62.166 62.100 -0.092 0.000 1.147 293 T CB 0.057 68.901 68.868 -0.039 0.000 0.931 293 T HN 0.587 nan 8.240 nan 0.000 0.541 294 C N 4.483 123.672 119.300 -0.185 0.000 3.170 294 C HA 0.544 5.005 4.460 0.002 0.000 0.319 294 C C -1.323 173.547 174.990 -0.201 0.000 1.260 294 C CA -1.038 57.846 59.018 -0.224 0.000 1.374 294 C CB 0.968 28.615 27.740 -0.154 0.000 1.739 294 C HN 0.752 nan 8.230 nan 0.000 0.479 295 I N 3.871 124.302 120.570 -0.232 0.000 2.312 295 I HA 0.230 4.402 4.170 0.002 0.000 0.291 295 I C 0.176 176.288 176.117 -0.009 0.000 1.031 295 I CA 0.392 61.625 61.300 -0.112 0.000 1.293 295 I CB 0.847 38.801 38.000 -0.076 0.000 1.403 295 I HN 0.661 nan 8.210 nan 0.000 0.484 296 D N 7.194 127.595 120.400 0.001 0.000 2.339 296 D HA 0.134 4.776 4.640 0.002 0.000 0.256 296 D C 0.927 177.265 176.300 0.064 0.000 1.214 296 D CA -0.155 53.864 54.000 0.031 0.000 0.877 296 D CB 0.731 41.540 40.800 0.014 0.000 1.111 296 D HN 0.538 nan 8.370 nan 0.000 0.478 297 I N -0.144 120.483 120.570 0.096 0.000 3.891 297 I HA 0.181 4.352 4.170 0.002 0.000 0.331 297 I C -0.074 176.103 176.117 0.100 0.000 1.406 297 I CA -0.658 60.711 61.300 0.116 0.000 1.139 297 I CB -0.084 38.009 38.000 0.154 0.000 1.056 297 I HN 0.070 nan 8.210 nan 0.000 0.399 298 K N 0.706 121.146 120.400 0.067 0.000 3.689 298 K HA -0.144 4.177 4.320 0.002 0.000 0.276 298 K C -1.668 174.940 176.600 0.014 0.000 0.932 298 K CA 0.624 56.932 56.287 0.036 0.000 0.758 298 K CB -1.274 31.244 32.500 0.029 0.000 1.500 298 K HN 0.387 nan 8.250 nan 0.000 0.448 299 P HA -0.163 nan 4.420 nan 0.000 0.219 299 P C 1.378 178.585 177.300 -0.155 0.000 1.150 299 P CA 1.011 64.028 63.100 -0.137 0.000 0.814 299 P CB 0.104 31.663 31.700 -0.236 0.000 0.787 300 R N -1.017 119.429 120.500 -0.088 0.000 2.092 300 R HA -0.019 4.322 4.340 0.002 0.000 0.231 300 R C 2.358 178.628 176.300 -0.049 0.000 1.119 300 R CA 1.270 57.329 56.100 -0.069 0.000 0.970 300 R CB -0.438 29.837 30.300 -0.042 0.000 0.864 300 R HN -0.009 nan 8.270 nan 0.000 0.440 301 M N 0.487 120.068 119.600 -0.032 0.000 2.086 301 M HA -0.139 4.342 4.480 0.002 0.000 0.261 301 M C 2.233 178.520 176.300 -0.021 0.000 1.067 301 M CA 1.482 56.772 55.300 -0.018 0.000 1.116 301 M CB -0.805 31.793 32.600 -0.003 0.000 1.348 301 M HN 0.200 nan 8.290 nan 0.000 0.407 302 L N -0.666 120.542 121.223 -0.026 0.000 2.043 302 L HA -0.195 4.146 4.340 0.002 0.000 0.212 302 L C 2.538 179.383 176.870 -0.041 0.000 1.075 302 L CA 1.572 56.399 54.840 -0.021 0.000 0.752 302 L CB -1.309 40.739 42.059 -0.019 0.000 0.891 302 L HN 0.405 nan 8.230 nan 0.000 0.432 303 G N -1.347 107.408 108.800 -0.076 0.000 2.404 303 G HA2 -0.238 3.724 3.960 0.002 0.000 0.215 303 G HA3 -0.238 3.724 3.960 0.002 0.000 0.215 303 G C 1.492 176.366 174.900 -0.043 0.000 1.174 303 G CA 0.390 45.448 45.100 -0.069 0.000 0.780 303 G HN 0.384 nan 8.290 nan 0.000 0.537 304 Q N -0.382 119.397 119.800 -0.036 0.000 2.096 304 Q HA -0.122 4.219 4.340 0.002 0.000 0.204 304 Q C 2.834 178.815 176.000 -0.031 0.000 0.982 304 Q CA 1.258 57.045 55.803 -0.026 0.000 0.850 304 Q CB -0.119 28.609 28.738 -0.016 0.000 0.901 304 Q HN 0.390 nan 8.270 nan 0.000 0.422 305 Q N -0.208 119.577 119.800 -0.025 0.000 2.119 305 Q HA -0.105 4.236 4.340 0.002 0.000 0.201 305 Q C 2.066 178.048 176.000 -0.030 0.000 0.972 305 Q CA 1.414 57.203 55.803 -0.023 0.000 0.847 305 Q CB -0.260 28.473 28.738 -0.008 0.000 0.903 305 Q HN 0.383 nan 8.270 nan 0.000 0.433 306 A N 0.768 123.572 122.820 -0.026 0.000 1.930 306 A HA -0.040 4.281 4.320 0.002 0.000 0.217 306 A C 2.344 179.900 177.584 -0.048 0.000 1.175 306 A CA 1.632 53.653 52.037 -0.025 0.000 0.627 306 A CB -0.965 18.027 19.000 -0.012 0.000 0.815 306 A HN 0.436 nan 8.150 nan 0.000 0.443 307 G N -0.614 108.152 108.800 -0.057 0.000 2.421 307 G HA2 -0.155 3.806 3.960 0.002 0.000 0.216 307 G HA3 -0.155 3.806 3.960 0.002 0.000 0.216 307 G C 1.834 176.650 174.900 -0.140 0.000 1.171 307 G CA 1.312 46.360 45.100 -0.086 0.000 0.775 307 G HN 0.476 nan 8.290 nan 0.000 0.543 308 S N 1.088 116.714 115.700 -0.123 0.000 2.356 308 S HA -0.040 4.431 4.470 0.002 0.000 0.223 308 S C 2.807 177.322 174.600 -0.142 0.000 1.032 308 S CA 1.281 59.388 58.200 -0.156 0.000 1.005 308 S CB -0.446 62.692 63.200 -0.103 0.000 0.867 308 S HN 0.600 nan 8.310 nan 0.000 0.449 309 A N 1.187 123.949 122.820 -0.096 0.000 1.883 309 A HA -0.103 4.218 4.320 0.002 0.000 0.217 309 A C 2.120 179.648 177.584 -0.094 0.000 1.186 309 A CA 1.523 53.514 52.037 -0.076 0.000 0.624 309 A CB -0.689 18.285 19.000 -0.045 0.000 0.822 309 A HN 0.433 nan 8.150 nan 0.000 0.444 310 I N -0.996 119.510 120.570 -0.106 0.000 2.315 310 I HA -0.134 4.037 4.170 0.002 0.000 0.248 310 I C 1.961 177.965 176.117 -0.189 0.000 1.117 310 I CA 0.933 62.165 61.300 -0.113 0.000 1.404 310 I CB -0.299 37.648 38.000 -0.088 0.000 1.071 310 I HN 0.189 nan 8.210 nan 0.000 0.419 311 L N 0.411 121.471 121.223 -0.272 0.000 2.046 311 L HA -0.203 4.139 4.340 0.002 0.000 0.208 311 L C 2.175 178.909 176.870 -0.227 0.000 1.077 311 L CA 1.805 56.425 54.840 -0.368 0.000 0.747 311 L CB -1.436 40.358 42.059 -0.442 0.000 0.896 311 L HN 0.369 nan 8.230 nan 0.000 0.432 312 N N -0.796 117.804 118.700 -0.167 0.000 2.188 312 N HA -0.115 4.626 4.740 0.002 0.000 0.184 312 N C 1.922 177.387 175.510 -0.075 0.000 1.018 312 N CA 0.813 53.800 53.050 -0.107 0.000 0.858 312 N CB 0.023 38.457 38.487 -0.088 0.000 0.989 312 N HN 0.283 nan 8.380 nan 0.000 0.426 313 I N 1.264 121.789 120.570 -0.074 0.000 2.226 313 I HA -0.250 3.922 4.170 0.002 0.000 0.245 313 I C 1.868 177.967 176.117 -0.030 0.000 1.100 313 I CA 1.186 62.458 61.300 -0.047 0.000 1.374 313 I CB -0.249 37.727 38.000 -0.041 0.000 1.057 313 I HN 0.169 nan 8.210 nan 0.000 0.413 314 L N 0.266 121.460 121.223 -0.048 0.000 2.291 314 L HA -0.143 4.198 4.340 0.002 0.000 0.214 314 L C 2.431 179.313 176.870 0.021 0.000 1.120 314 L CA 0.922 55.760 54.840 -0.003 0.000 0.799 314 L CB -0.431 41.617 42.059 -0.017 0.000 0.925 314 L HN 0.169 nan 8.230 nan 0.000 0.446 315 K N -0.248 120.145 120.400 -0.011 0.000 2.001 315 K HA -0.102 4.219 4.320 0.002 0.000 0.208 315 K C 1.261 177.869 176.600 0.013 0.000 1.048 315 K CA 0.687 56.977 56.287 0.005 0.000 0.932 315 K CB -0.052 32.438 32.500 -0.017 0.000 0.715 315 K HN 0.224 nan 8.250 nan 0.000 0.437 321 V N 3.693 123.579 119.914 -0.047 0.000 2.479 321 V HA 0.117 4.239 4.120 0.002 0.000 0.281 321 V C 0.781 176.860 176.094 -0.025 0.000 1.031 321 V CA 0.092 62.364 62.300 -0.048 0.000 1.038 321 V CB 0.834 32.612 31.823 -0.074 0.000 0.981 321 V HN 0.038 nan 8.190 nan 0.000 0.478 322 I N 4.809 125.370 120.570 -0.014 0.000 2.301 322 I HA 0.236 4.407 4.170 0.002 0.000 0.292 322 I C 1.383 177.515 176.117 0.025 0.000 1.046 322 I CA 0.168 61.470 61.300 0.003 0.000 1.282 322 I CB 0.718 38.720 38.000 0.002 0.000 1.409 322 I HN 0.757 nan 8.210 nan 0.000 0.484 323 E N 4.164 124.386 120.200 0.037 0.000 2.106 323 E HA -0.073 4.278 4.350 0.002 0.000 0.192 323 E C -0.142 176.512 176.600 0.089 0.000 0.984 323 E CA 1.024 57.465 56.400 0.068 0.000 0.806 323 E CB 0.349 30.099 29.700 0.083 0.000 0.750 323 E HN 0.335 nan 8.360 nan 0.000 0.458 324 L N 0.109 121.373 121.223 0.068 0.000 2.614 324 L HA 0.256 4.597 4.340 0.002 0.000 0.264 324 L C -1.569 175.336 176.870 0.057 0.000 0.940 324 L CA -0.577 54.308 54.840 0.075 0.000 0.903 324 L CB 2.211 44.296 42.059 0.044 0.000 1.306 324 L HN -0.328 nan 8.230 nan 0.000 0.410 325 V N 5.978 125.931 119.914 0.064 0.000 2.384 325 V HA 0.546 4.667 4.120 0.002 0.000 0.287 325 V C -0.129 175.994 176.094 0.048 0.000 1.020 325 V CA -0.534 61.793 62.300 0.045 0.000 0.850 325 V CB 1.638 33.482 31.823 0.035 0.000 0.987 325 V HN 0.495 nan 8.190 nan 0.000 0.436 326 I N 5.877 126.471 120.570 0.039 0.000 2.339 326 I HA 0.440 4.612 4.170 0.002 0.000 0.290 326 I C -0.283 175.856 176.117 0.036 0.000 0.994 326 I CA -0.419 60.905 61.300 0.040 0.000 1.191 326 I CB 1.760 39.781 38.000 0.035 0.000 1.343 326 I HN 0.452 nan 8.210 nan 0.000 0.458 327 I N 5.919 126.513 120.570 0.041 0.000 2.315 327 I HA 0.168 4.339 4.170 0.002 0.000 0.291 327 I C 0.298 176.439 176.117 0.041 0.000 1.006 327 I CA -0.262 61.061 61.300 0.038 0.000 1.265 327 I CB 0.664 38.688 38.000 0.040 0.000 1.387 327 I HN 0.367 nan 8.210 nan 0.000 0.475 328 D N 4.386 124.806 120.400 0.034 0.000 2.414 328 D HA 0.188 4.829 4.640 0.002 0.000 0.242 328 D C 0.436 176.760 176.300 0.039 0.000 1.129 328 D CA 0.243 54.264 54.000 0.035 0.000 0.885 328 D CB 0.933 41.748 40.800 0.026 0.000 1.198 328 D HN 0.579 nan 8.370 nan 0.000 0.437 329 T N -1.501 113.080 114.554 0.045 0.000 2.937 329 T HA 0.601 4.952 4.350 0.002 0.000 0.283 329 T C -0.315 174.402 174.700 0.029 0.000 1.012 329 T CA -0.948 61.182 62.100 0.049 0.000 0.997 329 T CB 2.164 71.078 68.868 0.076 0.000 1.136 329 T HN 0.385 nan 8.240 nan 0.000 0.551 330 E N 0.632 120.842 120.200 0.018 0.000 2.287 330 E HA 0.398 4.749 4.350 0.002 0.000 0.274 330 E C -1.515 175.064 176.600 -0.034 0.000 0.896 330 E CA -0.899 55.497 56.400 -0.006 0.000 0.788 330 E CB 1.744 31.441 29.700 -0.005 0.000 1.244 330 E HN 0.648 nan 8.360 nan 0.000 0.408 331 L N 4.462 125.648 121.223 -0.061 0.000 2.462 331 L HA 0.221 4.562 4.340 0.002 0.000 0.272 331 L C -0.889 175.907 176.870 -0.124 0.000 1.166 331 L CA 0.505 55.272 54.840 -0.121 0.000 0.880 331 L CB 0.255 42.216 42.059 -0.162 0.000 1.142 331 L HN 0.386 nan 8.230 nan 0.000 0.473 332 K N 7.504 127.823 120.400 -0.135 0.000 2.449 332 K HA 0.394 4.716 4.320 0.002 0.000 0.257 332 K C -0.784 175.726 176.600 -0.150 0.000 0.989 332 K CA -0.413 55.807 56.287 -0.112 0.000 0.916 332 K CB 1.205 33.662 32.500 -0.072 0.000 1.136 332 K HN 0.600 nan 8.250 nan 0.000 0.439 333 I N 3.843 124.316 120.570 -0.162 0.000 2.416 333 I HA 0.193 4.364 4.170 0.002 0.000 0.288 333 I C 0.878 176.958 176.117 -0.062 0.000 1.051 333 I CA -0.006 61.198 61.300 -0.159 0.000 1.375 333 I CB 0.475 38.380 38.000 -0.159 0.000 1.407 333 I HN 0.323 nan 8.210 nan 0.000 0.516 334 R N 3.610 124.091 120.500 -0.031 0.000 3.121 334 R HA 0.323 4.665 4.340 0.002 0.000 0.242 334 R C 0.773 177.083 176.300 0.016 0.000 1.402 334 R CA -1.032 55.062 56.100 -0.010 0.000 1.042 334 R CB 0.556 30.844 30.300 -0.020 0.000 1.410 334 R HN 0.290 nan 8.270 nan 0.000 0.494 335 K N 1.016 121.424 120.400 0.013 0.000 2.147 335 K HA -0.108 4.213 4.320 0.002 0.000 0.205 335 K C 1.628 178.246 176.600 0.030 0.000 1.049 335 K CA 2.257 58.556 56.287 0.020 0.000 0.936 335 K CB -0.286 32.223 32.500 0.014 0.000 0.722 335 K HN 0.521 nan 8.250 nan 0.000 0.446 336 S N -1.233 114.488 115.700 0.034 0.000 2.507 336 S HA -0.086 4.386 4.470 0.002 0.000 0.235 336 S C 1.331 175.960 174.600 0.049 0.000 0.988 336 S CA 1.063 59.289 58.200 0.044 0.000 0.944 336 S CB -0.636 62.600 63.200 0.061 0.000 0.762 336 S HN 0.458 nan 8.310 nan 0.000 0.526 337 T N -1.873 112.720 114.554 0.066 0.000 3.182 337 T HA 0.375 4.726 4.350 0.002 0.000 0.277 337 T C -0.079 174.647 174.700 0.044 0.000 1.013 337 T CA -0.593 61.547 62.100 0.066 0.000 0.900 337 T CB -0.049 68.918 68.868 0.165 0.000 1.098 337 T HN 0.354 nan 8.240 nan 0.000 0.543 338 Q N 1.416 121.240 119.800 0.040 0.000 2.322 338 Q HA 0.472 4.813 4.340 0.002 0.000 0.265 338 Q C -0.524 175.483 176.000 0.012 0.000 0.985 338 Q CA -0.736 55.084 55.803 0.028 0.000 0.849 338 Q CB 2.138 30.898 28.738 0.037 0.000 1.274 338 Q HN 0.311 nan 8.270 nan 0.000 0.449 339 R N 1.404 121.905 120.500 0.002 0.000 2.491 339 R HA 0.006 4.347 4.340 0.002 0.000 0.283 339 R C 0.573 176.875 176.300 0.004 0.000 1.072 339 R CA 0.190 56.290 56.100 -0.001 0.000 1.048 339 R CB 0.575 30.871 30.300 -0.007 0.000 0.983 339 R HN 0.667 nan 8.270 nan 0.000 0.450 340 E N 1.132 121.334 120.200 0.004 0.000 2.482 340 E HA -0.010 4.341 4.350 0.002 0.000 0.196 340 E C 0.929 177.532 176.600 0.004 0.000 1.047 340 E CA 0.201 56.604 56.400 0.005 0.000 0.869 340 E CB 0.365 30.069 29.700 0.005 0.000 0.836 340 E HN 0.688 nan 8.360 nan 0.000 0.520 341 G N 0.000 108.802 108.800 0.003 0.000 5.446 341 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 341 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 341 G CA 0.000 45.101 45.100 0.002 0.000 0.502 341 G HN 0.000 nan 8.290 nan 0.000 0.925