REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3ec1_1_B DATA FIRST_RESID 59 DATA SEQUENCE DDFLSMLHRI GESKALVVNI VDIFDFNGSF IPGLPRFAAD NPILLVGNKA DATA SEQUENCE DLLPRSVKYP KLLRWMRRMA EELGLCPVDV CLVSAAKGIG MAKVMEAINR DATA SEQUENCE YREGGDVYVV GCTNVGKSTF INRIIEEATG KGNVITTSYF PGTTLDMIEI DATA SEQUENCE PLESGATLYD TPGIINHHQM AHFVDARDLK IITPKREIHP RVYQLNEGQT DATA SEQUENCE LFFGGLARLD YIKGGRRSFV CYMANELTVH RTKLEKADSL YANQLGELLS DATA SEQUENCE PPSKRYAAEF PPLVPRSLSV KERKTDIVFS GLGWVTCNDP GAQLVVHAPK DATA SEQUENCE GVDVFIRQSL I VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 59 D HA 0.000 nan 4.640 nan 0.000 0.175 59 D C 0.000 176.254 176.300 -0.077 0.000 2.045 59 D CA 0.000 53.989 54.000 -0.019 0.000 0.868 59 D CB 0.000 40.803 40.800 0.005 0.000 0.688 60 D N -0.412 119.919 120.400 -0.116 0.000 2.144 60 D HA 0.112 4.752 4.640 -0.000 0.000 0.200 60 D C 1.904 177.991 176.300 -0.356 0.000 0.978 60 D CA 0.842 54.689 54.000 -0.254 0.000 0.833 60 D CB -0.323 40.264 40.800 -0.355 0.000 0.961 60 D HN 0.145 nan 8.370 nan 0.000 0.470 61 F N 0.227 120.072 119.950 -0.175 0.000 2.146 61 F HA -0.022 4.505 4.527 -0.000 0.000 0.298 61 F C 2.290 177.924 175.800 -0.277 0.000 1.096 61 F CA 0.582 58.449 58.000 -0.221 0.000 1.275 61 F CB -0.199 38.694 39.000 -0.178 0.000 1.008 61 F HN -0.058 nan 8.300 nan 0.000 0.480 62 L N -0.411 120.764 121.223 -0.081 0.000 2.056 62 L HA -0.206 4.134 4.340 -0.000 0.000 0.207 62 L C 2.655 179.256 176.870 -0.447 0.000 1.078 62 L CA 1.548 56.211 54.840 -0.296 0.000 0.749 62 L CB -0.984 40.990 42.059 -0.142 0.000 0.901 62 L HN 0.212 nan 8.230 nan 0.000 0.433 63 S N -0.359 115.178 115.700 -0.273 0.000 2.399 63 S HA -0.266 4.204 4.470 -0.000 0.000 0.231 63 S C 1.992 176.490 174.600 -0.170 0.000 1.022 63 S CA 1.309 59.381 58.200 -0.213 0.000 0.983 63 S CB -0.454 62.659 63.200 -0.146 0.000 0.803 63 S HN 0.430 nan 8.310 nan 0.000 0.480 64 M N 0.979 120.421 119.600 -0.264 0.000 2.123 64 M HA 0.083 4.563 4.480 -0.000 0.000 0.263 64 M C 2.056 178.115 176.300 -0.401 0.000 1.069 64 M CA 1.433 56.477 55.300 -0.427 0.000 1.133 64 M CB -0.291 31.837 32.600 -0.787 0.000 1.356 64 M HN 0.332 nan 8.290 nan 0.000 0.415 65 L N -0.678 120.302 121.223 -0.405 0.000 2.131 65 L HA -0.260 4.079 4.340 -0.000 0.000 0.210 65 L C 2.783 179.415 176.870 -0.397 0.000 1.092 65 L CA 1.126 55.736 54.840 -0.384 0.000 0.759 65 L CB -0.966 40.870 42.059 -0.373 0.000 0.903 65 L HN 0.489 nan 8.230 nan 0.000 0.435 66 H N 0.109 118.809 119.070 -0.617 0.000 2.389 66 H HA -0.106 4.450 4.556 -0.000 0.000 0.299 66 H C 2.431 177.659 175.328 -0.167 0.000 1.081 66 H CA 1.465 57.282 56.048 -0.386 0.000 1.345 66 H CB 0.341 29.878 29.762 -0.374 0.000 1.393 66 H HN 0.228 nan 8.280 nan 0.000 0.520 67 R N 0.043 120.528 120.500 -0.026 0.000 2.062 67 R HA -0.105 4.234 4.340 -0.000 0.000 0.231 67 R C 2.498 178.733 176.300 -0.107 0.000 1.136 67 R CA 1.395 57.504 56.100 0.015 0.000 0.948 67 R CB -0.209 30.199 30.300 0.181 0.000 0.845 67 R HN 0.289 nan 8.270 nan 0.000 0.430 68 I N -0.033 120.394 120.570 -0.239 0.000 2.614 68 I HA -0.020 4.150 4.170 -0.000 0.000 0.258 68 I C 1.706 177.637 176.117 -0.310 0.000 1.189 68 I CA 1.610 62.584 61.300 -0.542 0.000 1.462 68 I CB -0.355 37.124 38.000 -0.868 0.000 1.092 68 I HN 0.122 nan 8.210 nan 0.000 0.442 69 G N 0.201 108.875 108.800 -0.211 0.000 2.404 69 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.215 69 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.215 69 G C 1.523 176.342 174.900 -0.135 0.000 1.174 69 G CA 0.666 45.680 45.100 -0.144 0.000 0.780 69 G HN 0.532 nan 8.290 nan 0.000 0.537 70 E N 0.625 120.734 120.200 -0.150 0.000 2.204 70 E HA -0.044 4.306 4.350 -0.000 0.000 0.195 70 E C 1.455 178.025 176.600 -0.050 0.000 0.990 70 E CA 0.689 57.033 56.400 -0.094 0.000 0.821 70 E CB -0.055 29.608 29.700 -0.062 0.000 0.750 70 E HN 0.467 nan 8.360 nan 0.000 0.477 71 S N 0.756 116.421 115.700 -0.059 0.000 2.548 71 S HA 0.144 4.614 4.470 -0.000 0.000 0.277 71 S C 0.367 174.963 174.600 -0.006 0.000 1.315 71 S CA -0.574 57.621 58.200 -0.008 0.000 1.050 71 S CB 1.328 64.538 63.200 0.017 0.000 0.918 71 S HN -0.017 nan 8.310 nan 0.000 0.497 72 K N 2.007 122.425 120.400 0.030 0.000 2.596 72 K HA 0.269 4.589 4.320 -0.000 0.000 0.211 72 K C 0.672 177.315 176.600 0.071 0.000 1.046 72 K CA -0.132 56.175 56.287 0.032 0.000 1.202 72 K CB -0.084 32.435 32.500 0.031 0.000 0.925 72 K HN 0.758 nan 8.250 nan 0.000 0.486 73 A N 1.165 124.054 122.820 0.115 0.000 2.406 73 A HA 0.081 4.400 4.320 -0.000 0.000 0.243 73 A C 0.177 177.869 177.584 0.180 0.000 1.082 73 A CA -0.455 51.699 52.037 0.195 0.000 0.786 73 A CB 0.252 19.480 19.000 0.380 0.000 1.029 73 A HN 0.414 nan 8.150 nan 0.000 0.495 74 L N 2.204 123.540 121.223 0.189 0.000 2.499 74 L HA 0.245 4.585 4.340 -0.000 0.000 0.273 74 L C -0.794 176.194 176.870 0.196 0.000 1.195 74 L CA 0.156 55.095 54.840 0.165 0.000 0.882 74 L CB 0.526 42.687 42.059 0.171 0.000 1.133 74 L HN 0.434 nan 8.230 nan 0.000 0.483 75 V N 6.156 126.151 119.914 0.134 0.000 2.384 75 V HA 0.248 4.368 4.120 -0.000 0.000 0.287 75 V C 0.002 176.150 176.094 0.090 0.000 1.020 75 V CA -0.614 61.763 62.300 0.129 0.000 0.850 75 V CB 1.850 33.710 31.823 0.061 0.000 0.987 75 V HN 0.510 nan 8.190 nan 0.000 0.436 76 V N 4.758 124.736 119.914 0.107 0.000 2.348 76 V HA 0.341 4.461 4.120 -0.000 0.000 0.270 76 V C 0.108 176.203 176.094 0.001 0.000 1.037 76 V CA -0.513 61.821 62.300 0.058 0.000 0.872 76 V CB 1.282 33.164 31.823 0.100 0.000 1.002 76 V HN 0.888 nan 8.190 nan 0.000 0.464 77 N N 5.034 123.707 118.700 -0.045 0.000 2.469 77 N HA 0.366 5.106 4.740 -0.000 0.000 0.253 77 N C -0.783 174.640 175.510 -0.146 0.000 0.970 77 N CA -0.388 52.613 53.050 -0.083 0.000 0.940 77 N CB 1.168 39.611 38.487 -0.073 0.000 1.128 77 N HN 0.766 nan 8.380 nan 0.000 0.503 78 I N 4.462 124.922 120.570 -0.183 0.000 2.365 78 I HA 0.474 4.643 4.170 -0.000 0.000 0.291 78 I C -0.598 175.398 176.117 -0.201 0.000 1.004 78 I CA -0.660 60.495 61.300 -0.241 0.000 1.311 78 I CB 0.685 38.478 38.000 -0.346 0.000 1.401 78 I HN 0.370 nan 8.210 nan 0.000 0.491 79 V N 3.651 123.432 119.914 -0.222 0.000 3.040 79 V HA 0.559 4.678 4.120 -0.000 0.000 0.312 79 V C -0.820 175.192 176.094 -0.137 0.000 1.115 79 V CA -0.862 61.287 62.300 -0.251 0.000 0.998 79 V CB 1.774 33.256 31.823 -0.569 0.000 1.042 79 V HN 0.737 nan 8.190 nan 0.000 0.433 80 D N 1.831 122.194 120.400 -0.062 0.000 2.295 80 D HA 0.321 4.961 4.640 -0.000 0.000 0.248 80 D C 1.301 177.676 176.300 0.125 0.000 1.154 80 D CA -0.223 53.824 54.000 0.079 0.000 0.857 80 D CB 1.461 42.345 40.800 0.140 0.000 1.117 80 D HN 0.743 nan 8.370 nan 0.000 0.468 81 I N 0.432 121.074 120.570 0.120 0.000 2.614 81 I HA -0.091 4.079 4.170 -0.000 0.000 0.258 81 I C 1.067 177.224 176.117 0.066 0.000 1.189 81 I CA 0.778 62.137 61.300 0.098 0.000 1.462 81 I CB -0.356 37.576 38.000 -0.114 0.000 1.092 81 I HN 0.127 nan 8.210 nan 0.000 0.442 82 F N 1.043 121.157 119.950 0.274 0.000 2.743 82 F HA 0.122 4.649 4.527 -0.000 0.000 0.297 82 F C 0.852 176.819 175.800 0.279 0.000 1.131 82 F CA 0.504 58.670 58.000 0.277 0.000 1.426 82 F CB 0.136 39.266 39.000 0.216 0.000 1.116 82 F HN 0.129 nan 8.300 nan 0.000 0.583 83 D N -1.203 119.440 120.400 0.406 0.000 3.060 83 D HA 0.017 4.656 4.640 -0.000 0.000 0.326 83 D C 0.848 177.329 176.300 0.302 0.000 1.253 83 D CA -0.274 53.929 54.000 0.338 0.000 0.737 83 D CB -0.520 40.435 40.800 0.257 0.000 1.260 83 D HN 0.036 nan 8.370 nan 0.000 0.542 84 F N 1.427 121.524 119.950 0.245 0.000 2.126 84 F HA -0.118 4.409 4.527 -0.000 0.000 0.299 84 F C 1.817 177.700 175.800 0.139 0.000 1.096 84 F CA 1.573 59.673 58.000 0.166 0.000 1.255 84 F CB 0.060 39.144 39.000 0.140 0.000 0.997 84 F HN 0.232 nan 8.300 nan 0.000 0.479 85 N N -0.298 118.660 118.700 0.431 0.000 2.244 85 N HA -0.108 4.632 4.740 -0.000 0.000 0.183 85 N C 1.872 177.455 175.510 0.123 0.000 1.016 85 N CA 1.131 54.361 53.050 0.301 0.000 0.866 85 N CB -0.547 38.092 38.487 0.254 0.000 0.980 85 N HN 0.372 nan 8.380 nan 0.000 0.430 86 G N -0.498 108.291 108.800 -0.020 0.000 2.985 86 G HA2 0.013 3.973 3.960 -0.000 0.000 0.209 86 G HA3 0.013 3.973 3.960 -0.000 0.000 0.209 86 G C 1.030 175.724 174.900 -0.343 0.000 1.165 86 G CA -0.022 44.808 45.100 -0.450 0.000 0.776 86 G HN 0.139 nan 8.290 nan 0.000 0.541 87 S N -0.399 115.281 115.700 -0.033 0.000 2.559 87 S HA 0.274 4.744 4.470 -0.000 0.000 0.226 87 S C 0.036 174.708 174.600 0.121 0.000 1.000 87 S CA -0.769 57.446 58.200 0.024 0.000 0.948 87 S CB 0.214 63.328 63.200 -0.143 0.000 0.870 87 S HN 0.310 nan 8.310 nan 0.000 0.497 88 F N 3.068 123.122 119.950 0.173 0.000 2.456 88 F HA 0.421 4.948 4.527 -0.000 0.000 0.358 88 F C -0.333 175.511 175.800 0.073 0.000 1.095 88 F CA -1.112 56.977 58.000 0.147 0.000 1.216 88 F CB 0.211 39.334 39.000 0.206 0.000 1.125 88 F HN -0.013 nan 8.300 nan 0.000 0.549 89 I N 9.146 129.206 120.570 -0.849 0.000 2.347 89 I HA 0.241 4.411 4.170 -0.000 0.000 0.283 89 I C -2.154 173.328 176.117 -1.059 0.000 1.058 89 I CA -2.010 58.833 61.300 -0.761 0.000 1.202 89 I CB 0.749 38.494 38.000 -0.425 0.000 1.386 89 I HN 0.414 nan 8.210 nan 0.000 0.475 90 P HA 0.144 nan 4.420 nan 0.000 0.271 90 P C 0.765 177.892 177.300 -0.287 0.000 1.220 90 P CA 0.552 63.336 63.100 -0.527 0.000 0.768 90 P CB 1.436 33.036 31.700 -0.166 0.000 0.848 91 G N 2.262 110.947 108.800 -0.193 0.000 2.284 91 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.201 91 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.201 91 G C 0.553 175.448 174.900 -0.009 0.000 0.998 91 G CA 0.182 45.237 45.100 -0.075 0.000 0.651 91 G HN 0.509 nan 8.290 nan 0.000 0.489 92 L N 1.824 122.977 121.223 -0.116 0.000 2.027 92 L HA 0.246 4.586 4.340 -0.000 0.000 0.206 92 L C 0.068 176.913 176.870 -0.041 0.000 1.074 92 L CA 3.001 57.797 54.840 -0.073 0.000 0.745 92 L CB -0.809 41.161 42.059 -0.149 0.000 0.898 92 L HN 0.210 nan 8.230 nan 0.000 0.433 93 P HA -0.087 nan 4.420 nan 0.000 0.222 93 P C 1.499 178.751 177.300 -0.079 0.000 1.153 93 P CA 1.123 64.211 63.100 -0.020 0.000 0.798 93 P CB 0.024 31.748 31.700 0.041 0.000 0.796 94 R N -0.988 119.420 120.500 -0.154 0.000 2.070 94 R HA -0.062 4.277 4.340 -0.000 0.000 0.232 94 R C 1.965 178.032 176.300 -0.388 0.000 1.138 94 R CA 1.712 57.615 56.100 -0.327 0.000 0.936 94 R CB -0.703 29.289 30.300 -0.514 0.000 0.839 94 R HN 0.141 nan 8.270 nan 0.000 0.429 95 F N -0.128 119.778 119.950 -0.074 0.000 2.335 95 F HA 0.149 4.676 4.527 -0.000 0.000 0.296 95 F C 1.752 177.477 175.800 -0.126 0.000 1.091 95 F CA 0.262 58.199 58.000 -0.105 0.000 1.399 95 F CB -0.009 38.931 39.000 -0.100 0.000 1.067 95 F HN 0.179 nan 8.300 nan 0.000 0.520 96 A N -0.000 122.848 122.820 0.047 0.000 3.754 96 A HA 0.617 4.936 4.320 -0.000 0.000 0.165 96 A C 1.836 179.406 177.584 -0.024 0.000 1.775 96 A CA 0.797 52.831 52.037 -0.004 0.000 1.457 96 A CB -1.035 17.958 19.000 -0.011 0.000 1.597 96 A HN 0.557 nan 8.150 nan 0.000 0.658 97 A N -1.780 121.026 122.820 -0.023 0.000 3.250 97 A HA -0.257 4.063 4.320 -0.000 0.000 0.237 97 A C 1.175 178.745 177.584 -0.023 0.000 0.676 97 A CA 1.859 53.881 52.037 -0.026 0.000 1.294 97 A CB -2.420 16.558 19.000 -0.036 0.000 1.250 97 A HN 0.637 nan 8.150 nan 0.000 0.686 98 D N 0.281 120.667 120.400 -0.023 0.000 2.354 98 D HA 0.064 4.704 4.640 -0.000 0.000 0.209 98 D C -0.077 176.217 176.300 -0.009 0.000 1.015 98 D CA 0.595 54.584 54.000 -0.017 0.000 0.867 98 D CB -0.089 40.699 40.800 -0.021 0.000 0.933 98 D HN 0.749 nan 8.370 nan 0.000 0.520 99 N N 1.897 120.591 118.700 -0.010 0.000 2.456 99 N HA 0.241 4.981 4.740 -0.000 0.000 0.288 99 N C -2.443 173.070 175.510 0.004 0.000 1.059 99 N CA -1.193 51.859 53.050 0.004 0.000 0.946 99 N CB 1.028 39.514 38.487 -0.001 0.000 1.150 99 N HN -0.016 nan 8.380 nan 0.000 0.479 100 P HA 0.239 nan 4.420 nan 0.000 0.275 100 P C -0.667 176.628 177.300 -0.008 0.000 1.227 100 P CA 0.039 63.135 63.100 -0.007 0.000 0.781 100 P CB 0.930 32.640 31.700 0.017 0.000 0.906 101 I N 3.193 123.737 120.570 -0.044 0.000 2.436 101 I HA 0.308 4.478 4.170 -0.000 0.000 0.289 101 I C 0.237 176.314 176.117 -0.066 0.000 1.010 101 I CA -0.913 60.368 61.300 -0.032 0.000 1.098 101 I CB 2.066 40.052 38.000 -0.023 0.000 1.266 101 I HN 0.158 nan 8.210 nan 0.000 0.434 102 L N 6.945 128.148 121.223 -0.033 0.000 2.264 102 L HA 0.448 4.788 4.340 -0.000 0.000 0.289 102 L C -0.648 176.202 176.870 -0.033 0.000 1.044 102 L CA -0.594 54.224 54.840 -0.036 0.000 0.807 102 L CB 1.281 43.365 42.059 0.042 0.000 1.192 102 L HN 0.522 nan 8.230 nan 0.000 0.425 103 L N 5.950 127.149 121.223 -0.041 0.000 2.265 103 L HA 0.421 4.760 4.340 -0.000 0.000 0.288 103 L C -0.873 175.965 176.870 -0.052 0.000 1.058 103 L CA -0.414 54.399 54.840 -0.044 0.000 0.809 103 L CB 1.656 43.709 42.059 -0.010 0.000 1.179 103 L HN 0.332 nan 8.230 nan 0.000 0.429 104 V N 4.212 124.065 119.914 -0.102 0.000 2.407 104 V HA 0.437 4.556 4.120 -0.000 0.000 0.291 104 V C 0.541 176.556 176.094 -0.132 0.000 1.018 104 V CA -0.606 61.621 62.300 -0.122 0.000 0.842 104 V CB 1.587 33.274 31.823 -0.226 0.000 0.996 104 V HN 0.877 nan 8.190 nan 0.000 0.426 105 G N 3.048 111.801 108.800 -0.077 0.000 2.329 105 G HA2 0.414 4.374 3.960 -0.000 0.000 0.309 105 G HA3 0.414 4.374 3.960 -0.000 0.000 0.309 105 G C -0.387 174.485 174.900 -0.045 0.000 1.110 105 G CA -0.279 44.788 45.100 -0.055 0.000 0.923 105 G HN 0.596 nan 8.290 nan 0.000 0.430 106 N N 1.111 119.792 118.700 -0.031 0.000 2.476 106 N HA 0.320 5.060 4.740 -0.000 0.000 0.276 106 N C 0.568 176.137 175.510 0.098 0.000 1.204 106 N CA -0.583 52.480 53.050 0.021 0.000 0.974 106 N CB 0.637 39.127 38.487 0.004 0.000 1.204 106 N HN 0.533 nan 8.380 nan 0.000 0.543 107 K N -0.895 119.588 120.400 0.138 0.000 3.291 107 K HA -0.167 4.152 4.320 -0.000 0.000 0.290 107 K C 0.311 177.074 176.600 0.271 0.000 1.235 107 K CA 0.610 57.030 56.287 0.222 0.000 0.848 107 K CB -1.941 30.751 32.500 0.320 0.000 1.295 107 K HN 0.512 nan 8.250 nan 0.000 0.497 108 A N 1.373 124.287 122.820 0.156 0.000 2.172 108 A HA -0.182 4.138 4.320 -0.000 0.000 0.216 108 A C 1.830 179.531 177.584 0.196 0.000 1.154 108 A CA 1.648 53.761 52.037 0.126 0.000 0.701 108 A CB -0.263 18.739 19.000 0.004 0.000 0.789 108 A HN 0.594 nan 8.150 nan 0.000 0.465 109 D N 0.152 120.664 120.400 0.185 0.000 2.312 109 D HA -0.095 4.544 4.640 -0.000 0.000 0.211 109 D C 1.493 177.889 176.300 0.160 0.000 0.964 109 D CA 0.643 54.739 54.000 0.160 0.000 0.877 109 D CB -0.317 40.554 40.800 0.118 0.000 0.924 109 D HN 0.524 nan 8.370 nan 0.000 0.515 110 L N -0.210 121.143 121.223 0.217 0.000 2.509 110 L HA 0.081 4.420 4.340 -0.000 0.000 0.222 110 L C 0.706 177.751 176.870 0.292 0.000 1.123 110 L CA -0.341 54.595 54.840 0.160 0.000 0.856 110 L CB -0.099 41.957 42.059 -0.005 0.000 0.985 110 L HN -0.011 nan 8.230 nan 0.000 0.456 111 L N 1.262 122.736 121.223 0.419 0.000 2.485 111 L HA 0.118 4.458 4.340 -0.000 0.000 0.275 111 L C -1.950 175.081 176.870 0.269 0.000 1.207 111 L CA -1.504 53.583 54.840 0.413 0.000 0.855 111 L CB -0.332 41.920 42.059 0.322 0.000 1.114 111 L HN -0.207 nan 8.230 nan 0.000 0.485 112 P HA 0.169 nan 4.420 nan 0.000 0.275 112 P C 0.258 177.667 177.300 0.182 0.000 1.227 112 P CA -0.441 62.779 63.100 0.200 0.000 0.781 112 P CB 0.427 32.260 31.700 0.222 0.000 0.906 113 R N 1.263 121.855 120.500 0.153 0.000 2.200 113 R HA -0.120 4.220 4.340 -0.000 0.000 0.234 113 R C 1.239 177.598 176.300 0.098 0.000 1.127 113 R CA 2.085 58.255 56.100 0.117 0.000 0.989 113 R CB -1.256 29.101 30.300 0.096 0.000 0.869 113 R HN 0.442 nan 8.270 nan 0.000 0.459 114 S N 0.446 116.217 115.700 0.118 0.000 2.555 114 S HA 0.067 4.536 4.470 -0.000 0.000 0.230 114 S C 0.893 175.533 174.600 0.066 0.000 0.978 114 S CA -0.072 58.184 58.200 0.093 0.000 0.934 114 S CB -0.064 63.215 63.200 0.131 0.000 0.766 114 S HN 0.089 nan 8.310 nan 0.000 0.533 115 V N 2.251 122.219 119.914 0.089 0.000 2.614 115 V HA 0.274 4.394 4.120 -0.000 0.000 0.291 115 V C 0.034 176.191 176.094 0.104 0.000 1.049 115 V CA -0.215 62.136 62.300 0.085 0.000 1.038 115 V CB 0.835 32.746 31.823 0.146 0.000 0.980 115 V HN 0.248 nan 8.190 nan 0.000 0.481 116 K N 4.534 124.980 120.400 0.077 0.000 2.263 116 K HA 0.379 4.698 4.320 -0.000 0.000 0.272 116 K C 0.504 177.225 176.600 0.201 0.000 1.033 116 K CA -0.251 56.087 56.287 0.085 0.000 0.884 116 K CB 0.595 33.114 32.500 0.032 0.000 1.107 116 K HN 0.550 nan 8.250 nan 0.000 0.460 117 Y N 2.249 122.554 120.300 0.008 0.000 2.139 117 Y HA -0.268 4.282 4.550 -0.001 0.000 0.282 117 Y C -0.702 175.208 175.900 0.017 0.000 1.179 117 Y CA 0.770 58.880 58.100 0.016 0.000 1.161 117 Y CB -0.681 37.796 38.460 0.029 0.000 0.970 117 Y HN 0.562 nan 8.280 nan 0.000 0.511 118 P HA -0.203 nan 4.420 nan 0.000 0.216 118 P C 1.169 178.513 177.300 0.073 0.000 1.150 118 P CA 1.796 64.956 63.100 0.100 0.000 0.843 118 P CB -0.020 31.721 31.700 0.069 0.000 0.787 119 K N -1.013 119.426 120.400 0.064 0.000 2.057 119 K HA -0.094 4.226 4.320 -0.000 0.000 0.206 119 K C 1.976 178.614 176.600 0.065 0.000 1.050 119 K CA 0.963 57.272 56.287 0.037 0.000 0.935 119 K CB -1.222 31.273 32.500 -0.008 0.000 0.715 119 K HN 0.119 nan 8.250 nan 0.000 0.439 120 L N 1.746 123.006 121.223 0.062 0.000 1.994 120 L HA -0.158 4.182 4.340 -0.000 0.000 0.208 120 L C 2.086 179.023 176.870 0.111 0.000 1.071 120 L CA 1.536 56.425 54.840 0.082 0.000 0.745 120 L CB -0.778 41.283 42.059 0.004 0.000 0.892 120 L HN 0.044 nan 8.230 nan 0.000 0.431 121 L N -0.256 121.002 121.223 0.058 0.000 2.012 121 L HA -0.229 4.111 4.340 -0.000 0.000 0.210 121 L C 2.802 179.676 176.870 0.008 0.000 1.073 121 L CA 1.893 56.749 54.840 0.027 0.000 0.748 121 L CB -1.365 40.715 42.059 0.035 0.000 0.891 121 L HN 0.418 nan 8.230 nan 0.000 0.431 122 R N -1.449 119.069 120.500 0.030 0.000 2.091 122 R HA -0.257 4.082 4.340 -0.000 0.000 0.238 122 R C 2.337 178.632 176.300 -0.009 0.000 1.136 122 R CA 2.002 58.107 56.100 0.008 0.000 0.959 122 R CB -0.470 29.846 30.300 0.027 0.000 0.856 122 R HN 0.413 nan 8.270 nan 0.000 0.437 123 W N 1.672 122.903 121.300 -0.115 0.000 2.355 123 W HA -0.225 4.434 4.660 -0.001 0.000 0.309 123 W C 1.935 178.329 176.519 -0.209 0.000 1.206 123 W CA 2.041 59.292 57.345 -0.156 0.000 1.284 123 W CB -0.291 29.064 29.460 -0.175 0.000 1.145 123 W HN 0.091 nan 8.180 nan 0.000 0.502 124 M N -0.056 119.233 119.600 -0.519 0.000 2.229 124 M HA -0.030 4.449 4.480 -0.000 0.000 0.264 124 M C 1.907 177.868 176.300 -0.564 0.000 1.063 124 M CA 1.625 56.437 55.300 -0.813 0.000 1.114 124 M CB -1.060 31.383 32.600 -0.262 0.000 1.387 124 M HN 0.001 nan 8.290 nan 0.000 0.420 125 R N 0.744 121.053 120.500 -0.318 0.000 2.073 125 R HA -0.043 4.296 4.340 -0.000 0.000 0.234 125 R C 2.604 178.729 176.300 -0.293 0.000 1.134 125 R CA 1.706 57.674 56.100 -0.219 0.000 0.952 125 R CB -0.493 29.728 30.300 -0.131 0.000 0.850 125 R HN 0.450 nan 8.270 nan 0.000 0.433 126 R N 0.591 120.891 120.500 -0.334 0.000 2.080 126 R HA -0.190 4.150 4.340 -0.000 0.000 0.236 126 R C 2.258 178.276 176.300 -0.470 0.000 1.137 126 R CA 1.925 57.831 56.100 -0.323 0.000 0.943 126 R CB -0.230 29.919 30.300 -0.252 0.000 0.846 126 R HN 0.073 nan 8.270 nan 0.000 0.431 127 M N 0.536 119.646 119.600 -0.816 0.000 2.108 127 M HA -0.113 4.367 4.480 -0.000 0.000 0.261 127 M C 1.981 177.829 176.300 -0.754 0.000 1.066 127 M CA 2.017 56.709 55.300 -1.013 0.000 1.107 127 M CB -0.429 31.037 32.600 -1.890 0.000 1.356 127 M HN 0.256 nan 8.290 nan 0.000 0.406 128 A N -0.954 121.515 122.820 -0.585 0.000 1.873 128 A HA -0.169 4.151 4.320 -0.000 0.000 0.215 128 A C 2.114 179.600 177.584 -0.163 0.000 1.186 128 A CA 1.896 53.820 52.037 -0.188 0.000 0.616 128 A CB -0.941 18.049 19.000 -0.016 0.000 0.823 128 A HN 0.588 nan 8.150 nan 0.000 0.442 129 E N -0.472 119.615 120.200 -0.189 0.000 2.209 129 E HA -0.199 4.150 4.350 -0.000 0.000 0.196 129 E C 1.902 178.406 176.600 -0.160 0.000 0.993 129 E CA 1.225 57.539 56.400 -0.144 0.000 0.819 129 E CB -0.057 29.561 29.700 -0.136 0.000 0.745 129 E HN 0.747 nan 8.360 nan 0.000 0.477 130 E N -0.373 119.692 120.200 -0.225 0.000 2.358 130 E HA -0.101 4.249 4.350 -0.000 0.000 0.195 130 E C 1.236 177.691 176.600 -0.241 0.000 1.010 130 E CA 0.362 56.626 56.400 -0.227 0.000 0.856 130 E CB 0.187 29.719 29.700 -0.280 0.000 0.795 130 E HN 0.307 nan 8.360 nan 0.000 0.504 131 L N -1.004 120.058 121.223 -0.269 0.000 2.607 131 L HA 0.269 4.608 4.340 -0.000 0.000 0.228 131 L C 1.282 178.063 176.870 -0.149 0.000 1.123 131 L CA 0.417 55.041 54.840 -0.361 0.000 0.890 131 L CB 0.668 42.335 42.059 -0.654 0.000 1.103 131 L HN 0.294 nan 8.230 nan 0.000 0.468 132 G N 0.852 109.608 108.800 -0.074 0.000 2.141 132 G HA2 -0.278 3.681 3.960 -0.000 0.000 0.231 132 G HA3 -0.278 3.681 3.960 -0.000 0.000 0.231 132 G C -0.048 174.876 174.900 0.040 0.000 0.984 132 G CA -0.130 44.966 45.100 -0.006 0.000 0.660 132 G HN 0.220 nan 8.290 nan 0.000 0.525 133 L N 1.421 122.675 121.223 0.052 0.000 2.277 133 L HA 0.607 4.947 4.340 -0.000 0.000 0.284 133 L C 0.009 176.885 176.870 0.010 0.000 1.028 133 L CA -0.890 53.997 54.840 0.077 0.000 0.835 133 L CB 0.774 42.941 42.059 0.180 0.000 1.215 133 L HN 0.189 nan 8.230 nan 0.000 0.425 134 C N 5.884 125.178 119.300 -0.009 0.000 2.184 134 C HA 0.380 4.840 4.460 -0.000 0.000 0.328 134 C C -1.824 173.139 174.990 -0.045 0.000 1.081 134 C CA -1.530 57.467 59.018 -0.036 0.000 1.533 134 C CB -0.560 27.156 27.740 -0.040 0.000 1.905 134 C HN 0.557 nan 8.230 nan 0.000 0.439 135 P HA 0.118 nan 4.420 nan 0.000 0.275 135 P C 0.760 177.988 177.300 -0.120 0.000 1.227 135 P CA 0.199 63.254 63.100 -0.075 0.000 0.781 135 P CB 1.357 33.024 31.700 -0.056 0.000 0.906 136 V N 1.005 120.804 119.914 -0.191 0.000 2.809 136 V HA -0.057 4.063 4.120 -0.000 0.000 0.256 136 V C 0.849 176.734 176.094 -0.350 0.000 1.080 136 V CA 1.976 64.094 62.300 -0.303 0.000 1.102 136 V CB -0.849 30.688 31.823 -0.477 0.000 0.705 136 V HN 0.737 nan 8.190 nan 0.000 0.475 137 D N -2.870 117.365 120.400 -0.275 0.000 2.694 137 D HA 0.314 4.954 4.640 -0.000 0.000 0.260 137 D C -1.707 174.553 176.300 -0.068 0.000 1.250 137 D CA -0.122 53.789 54.000 -0.148 0.000 0.763 137 D CB 2.264 42.989 40.800 -0.125 0.000 1.311 137 D HN -0.160 nan 8.370 nan 0.000 0.420 138 V N 1.267 121.173 119.914 -0.013 0.000 2.638 138 V HA 0.681 4.801 4.120 -0.000 0.000 0.306 138 V C -1.080 175.026 176.094 0.021 0.000 1.052 138 V CA -0.280 62.019 62.300 -0.003 0.000 0.885 138 V CB 1.257 33.073 31.823 -0.012 0.000 0.999 138 V HN 0.811 nan 8.190 nan 0.000 0.424 139 C N 6.263 125.573 119.300 0.017 0.000 2.614 139 C HA 0.672 5.132 4.460 -0.000 0.000 0.320 139 C C -0.310 174.674 174.990 -0.010 0.000 1.200 139 C CA -0.896 58.138 59.018 0.026 0.000 1.700 139 C CB 1.398 29.172 27.740 0.057 0.000 2.275 139 C HN 0.854 nan 8.230 nan 0.000 0.492 140 L N 3.141 124.350 121.223 -0.024 0.000 2.305 140 L HA 0.791 5.131 4.340 -0.000 0.000 0.284 140 L C -0.215 176.643 176.870 -0.020 0.000 1.013 140 L CA -0.119 54.672 54.840 -0.082 0.000 0.819 140 L CB 1.291 43.201 42.059 -0.249 0.000 1.227 140 L HN 0.697 nan 8.230 nan 0.000 0.417 141 V N 0.267 120.184 119.914 0.004 0.000 3.181 141 V HA 0.701 4.820 4.120 -0.000 0.000 0.308 141 V C -0.698 175.446 176.094 0.082 0.000 1.214 141 V CA -0.662 61.679 62.300 0.070 0.000 1.053 141 V CB 2.149 34.050 31.823 0.130 0.000 1.069 141 V HN 0.638 nan 8.190 nan 0.000 0.441 142 S N 0.721 116.491 115.700 0.116 0.000 2.539 142 S HA 0.675 5.145 4.470 -0.000 0.000 0.235 142 S C 0.933 175.616 174.600 0.137 0.000 1.326 142 S CA 0.155 58.428 58.200 0.122 0.000 1.183 142 S CB 0.788 64.058 63.200 0.118 0.000 1.073 142 S HN 1.817 nan 8.310 nan 0.000 0.480 143 A N 4.188 127.108 122.820 0.165 0.000 1.978 143 A HA 0.099 4.419 4.320 -0.000 0.000 0.220 143 A C 2.245 179.903 177.584 0.124 0.000 1.170 143 A CA 1.892 54.044 52.037 0.193 0.000 0.636 143 A CB -0.886 18.264 19.000 0.250 0.000 0.810 143 A HN 1.158 nan 8.150 nan 0.000 0.448 144 A N -0.914 121.970 122.820 0.107 0.000 1.898 144 A HA -0.013 4.307 4.320 -0.000 0.000 0.214 144 A C 1.954 179.580 177.584 0.070 0.000 1.183 144 A CA 1.473 53.559 52.037 0.081 0.000 0.622 144 A CB -0.138 18.907 19.000 0.076 0.000 0.824 144 A HN 0.280 nan 8.150 nan 0.000 0.444 145 K N -1.516 118.931 120.400 0.078 0.000 2.379 145 K HA 0.187 4.507 4.320 -0.000 0.000 0.194 145 K C 1.228 177.868 176.600 0.067 0.000 1.031 145 K CA 0.756 57.084 56.287 0.069 0.000 1.037 145 K CB -0.001 32.545 32.500 0.076 0.000 0.824 145 K HN 0.757 nan 8.250 nan 0.000 0.516 146 G N 1.619 110.464 108.800 0.075 0.000 2.179 146 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.260 146 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.260 146 G C 0.110 175.056 174.900 0.077 0.000 0.977 146 G CA 0.017 45.157 45.100 0.067 0.000 0.641 146 G HN 0.203 nan 8.290 nan 0.000 0.533 147 I N 1.292 121.917 120.570 0.090 0.000 2.648 147 I HA 0.451 4.621 4.170 -0.000 0.000 0.284 147 I C 1.828 178.012 176.117 0.111 0.000 1.153 147 I CA 1.604 62.965 61.300 0.100 0.000 1.426 147 I CB 0.852 38.922 38.000 0.116 0.000 1.381 147 I HN 1.163 nan 8.210 nan 0.000 0.571 148 G N 5.206 114.071 108.800 0.108 0.000 2.175 148 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.265 148 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.265 148 G C 1.147 176.114 174.900 0.113 0.000 0.979 148 G CA 0.453 45.620 45.100 0.111 0.000 0.663 148 G HN 0.458 nan 8.290 nan 0.000 0.533 149 M N 0.071 119.735 119.600 0.106 0.000 2.229 149 M HA 0.121 4.600 4.480 -0.000 0.000 0.264 149 M C 2.906 179.253 176.300 0.077 0.000 1.063 149 M CA 1.874 57.238 55.300 0.106 0.000 1.114 149 M CB -1.331 31.309 32.600 0.066 0.000 1.387 149 M HN 0.588 nan 8.290 nan 0.000 0.420 150 A N 0.112 122.968 122.820 0.061 0.000 1.877 150 A HA -0.199 4.121 4.320 -0.000 0.000 0.216 150 A C 2.327 179.945 177.584 0.056 0.000 1.186 150 A CA 1.917 53.981 52.037 0.045 0.000 0.620 150 A CB -0.636 18.386 19.000 0.038 0.000 0.822 150 A HN 0.476 nan 8.150 nan 0.000 0.443 151 K N -0.299 120.143 120.400 0.070 0.000 2.057 151 K HA -0.104 4.216 4.320 -0.000 0.000 0.207 151 K C 1.880 178.534 176.600 0.090 0.000 1.049 151 K CA 1.584 57.916 56.287 0.074 0.000 0.931 151 K CB -0.314 32.236 32.500 0.083 0.000 0.714 151 K HN 0.253 nan 8.250 nan 0.000 0.440 152 V N 1.066 121.050 119.914 0.117 0.000 2.515 152 V HA -0.217 3.903 4.120 -0.000 0.000 0.250 152 V C 2.133 178.313 176.094 0.144 0.000 1.058 152 V CA 1.377 63.768 62.300 0.152 0.000 1.064 152 V CB -0.211 31.743 31.823 0.219 0.000 0.675 152 V HN 0.360 nan 8.190 nan 0.000 0.461 153 M N 0.605 120.267 119.600 0.103 0.000 2.132 153 M HA -0.122 4.358 4.480 -0.000 0.000 0.263 153 M C 2.195 178.522 176.300 0.045 0.000 1.065 153 M CA 2.352 57.692 55.300 0.065 0.000 1.122 153 M CB -1.238 31.377 32.600 0.025 0.000 1.365 153 M HN 0.767 nan 8.290 nan 0.000 0.411 154 E N 0.043 120.263 120.200 0.034 0.000 2.274 154 E HA 0.002 4.352 4.350 -0.000 0.000 0.194 154 E C 1.830 178.420 176.600 -0.017 0.000 0.996 154 E CA 1.053 57.455 56.400 0.004 0.000 0.840 154 E CB -0.252 29.447 29.700 -0.002 0.000 0.772 154 E HN 0.374 nan 8.360 nan 0.000 0.491 155 A N 1.605 124.444 122.820 0.032 0.000 1.930 155 A HA 0.009 4.329 4.320 -0.000 0.000 0.215 155 A C 2.208 179.848 177.584 0.092 0.000 1.176 155 A CA 0.785 52.851 52.037 0.049 0.000 0.632 155 A CB -0.456 18.654 19.000 0.184 0.000 0.819 155 A HN 0.262 nan 8.150 nan 0.000 0.445 156 I N 0.214 120.859 120.570 0.124 0.000 2.179 156 I HA -0.254 3.915 4.170 -0.000 0.000 0.242 156 I C 1.982 178.144 176.117 0.075 0.000 1.088 156 I CA 1.165 62.549 61.300 0.141 0.000 1.357 156 I CB -0.445 37.636 38.000 0.135 0.000 1.051 156 I HN 0.309 nan 8.210 nan 0.000 0.409 157 N N 0.746 119.460 118.700 0.023 0.000 2.223 157 N HA -0.209 4.531 4.740 -0.000 0.000 0.185 157 N C 1.871 177.352 175.510 -0.049 0.000 1.016 157 N CA 1.093 54.139 53.050 -0.006 0.000 0.863 157 N CB -0.394 38.083 38.487 -0.016 0.000 0.983 157 N HN 0.406 nan 8.380 nan 0.000 0.429 158 R N -0.070 120.348 120.500 -0.136 0.000 2.062 158 R HA -0.048 4.292 4.340 -0.000 0.000 0.229 158 R C 1.418 177.547 176.300 -0.284 0.000 1.128 158 R CA 1.091 57.019 56.100 -0.287 0.000 0.960 158 R CB -0.221 29.765 30.300 -0.524 0.000 0.855 158 R HN 0.247 nan 8.270 nan 0.000 0.432 159 Y N 0.403 120.726 120.300 0.038 0.000 2.523 159 Y HA 0.066 4.616 4.550 -0.000 0.000 0.279 159 Y C 2.193 178.121 175.900 0.047 0.000 1.139 159 Y CA 0.521 58.645 58.100 0.040 0.000 1.296 159 Y CB 0.222 38.707 38.460 0.042 0.000 1.045 159 Y HN 0.169 nan 8.280 nan 0.000 0.538 160 R N 0.287 120.884 120.500 0.161 0.000 2.246 160 R HA 0.065 4.405 4.340 -0.000 0.000 0.199 160 R C 0.496 176.850 176.300 0.090 0.000 0.984 160 R CA 1.054 57.230 56.100 0.128 0.000 1.015 160 R CB -0.151 30.214 30.300 0.108 0.000 0.930 160 R HN 0.229 nan 8.270 nan 0.000 0.475 161 E N -0.356 119.881 120.200 0.062 0.000 4.052 161 E HA -0.266 4.084 4.350 -0.000 0.000 0.197 161 E C 0.844 177.460 176.600 0.028 0.000 1.231 161 E CA 1.871 58.292 56.400 0.036 0.000 2.254 161 E CB -1.732 27.997 29.700 0.048 0.000 1.844 161 E HN 0.588 nan 8.360 nan 0.000 0.340 162 G N 0.234 109.056 108.800 0.037 0.000 4.000 162 G HA2 0.498 4.458 3.960 -0.000 0.000 0.260 162 G HA3 0.498 4.458 3.960 -0.000 0.000 0.260 162 G C 0.087 175.010 174.900 0.039 0.000 1.047 162 G CA 0.378 45.495 45.100 0.029 0.000 0.860 162 G HN 0.533 nan 8.290 nan 0.000 0.464 163 G N -0.109 108.726 108.800 0.058 0.000 2.568 163 G HA2 0.492 4.452 3.960 -0.000 0.000 0.293 163 G HA3 0.492 4.452 3.960 -0.000 0.000 0.293 163 G C -0.641 174.308 174.900 0.082 0.000 1.347 163 G CA -0.416 44.730 45.100 0.077 0.000 1.039 163 G HN 0.012 nan 8.290 nan 0.000 0.523 164 D N -1.527 118.943 120.400 0.117 0.000 2.380 164 D HA 0.382 5.022 4.640 -0.000 0.000 0.254 164 D C -0.022 176.356 176.300 0.129 0.000 1.288 164 D CA 0.109 54.172 54.000 0.105 0.000 1.008 164 D CB 1.650 42.561 40.800 0.185 0.000 1.099 164 D HN 0.336 nan 8.370 nan 0.000 0.537 165 V N -0.080 119.877 119.914 0.071 0.000 2.891 165 V HA 0.380 4.500 4.120 -0.000 0.000 0.304 165 V C -2.126 174.017 176.094 0.082 0.000 1.171 165 V CA -0.630 61.758 62.300 0.146 0.000 0.943 165 V CB 1.360 33.257 31.823 0.123 0.000 1.037 165 V HN 0.404 nan 8.190 nan 0.000 0.427 166 Y N 4.575 124.994 120.300 0.199 0.000 2.328 166 Y HA 0.666 5.216 4.550 -0.000 0.000 0.336 166 Y C 0.190 176.172 175.900 0.137 0.000 0.960 166 Y CA -0.857 57.361 58.100 0.197 0.000 1.134 166 Y CB 2.176 40.717 38.460 0.135 0.000 1.166 166 Y HN 0.523 nan 8.280 nan 0.000 0.464 167 V N 5.521 125.592 119.914 0.262 0.000 2.385 167 V HA 0.406 4.525 4.120 -0.000 0.000 0.269 167 V C -0.136 176.042 176.094 0.140 0.000 1.043 167 V CA -0.617 61.796 62.300 0.189 0.000 0.906 167 V CB 0.759 32.716 31.823 0.224 0.000 0.995 167 V HN 0.539 nan 8.190 nan 0.000 0.467 168 V N 3.668 123.626 119.914 0.073 0.000 2.815 168 V HA 1.041 5.161 4.120 -0.000 0.000 0.314 168 V C 0.453 176.531 176.094 -0.026 0.000 1.064 168 V CA -0.125 62.189 62.300 0.023 0.000 0.952 168 V CB 1.882 33.702 31.823 -0.005 0.000 1.020 168 V HN 1.074 nan 8.190 nan 0.000 0.439 169 G N 0.967 109.744 108.800 -0.038 0.000 2.411 169 G HA2 0.421 4.381 3.960 -0.000 0.000 0.295 169 G HA3 0.421 4.381 3.960 -0.000 0.000 0.295 169 G C -1.049 173.817 174.900 -0.057 0.000 1.542 169 G CA -0.528 44.536 45.100 -0.060 0.000 0.814 169 G HN 0.800 nan 8.290 nan 0.000 0.557 170 C N 0.351 119.618 119.300 -0.055 0.000 2.553 170 C HA 0.775 5.235 4.460 -0.000 0.000 0.345 170 C C 1.616 176.595 174.990 -0.019 0.000 1.369 170 C CA 0.147 59.138 59.018 -0.045 0.000 2.447 170 C CB 0.602 28.358 27.740 0.027 0.000 2.358 170 C HN 1.024 nan 8.230 nan 0.000 0.676 171 T N 0.232 114.776 114.554 -0.018 0.000 2.828 171 T HA 0.239 4.589 4.350 -0.000 0.000 0.290 171 T C 0.385 175.099 174.700 0.023 0.000 1.019 171 T CA -0.243 61.859 62.100 0.004 0.000 1.031 171 T CB 0.231 69.097 68.868 -0.004 0.000 1.001 171 T HN 0.753 nan 8.240 nan 0.000 0.531 172 N N -0.820 117.901 118.700 0.035 0.000 2.782 172 N HA -0.147 4.593 4.740 -0.000 0.000 0.251 172 N C 0.534 176.077 175.510 0.056 0.000 1.101 172 N CA 0.780 53.859 53.050 0.049 0.000 0.764 172 N CB -1.628 36.893 38.487 0.056 0.000 1.122 172 N HN 0.500 nan 8.380 nan 0.000 0.561 173 V N -1.130 118.809 119.914 0.042 0.000 3.431 173 V HA 0.302 4.422 4.120 -0.000 0.000 0.253 173 V C 1.753 177.870 176.094 0.038 0.000 1.184 173 V CA 1.461 63.780 62.300 0.032 0.000 1.104 173 V CB 0.590 32.408 31.823 -0.008 0.000 0.799 173 V HN 0.619 nan 8.190 nan 0.000 0.462 174 G N 0.419 109.250 108.800 0.052 0.000 2.175 174 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.182 174 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.182 174 G C 0.832 175.796 174.900 0.107 0.000 1.003 174 G CA 0.445 45.592 45.100 0.078 0.000 0.666 174 G HN 0.368 nan 8.290 nan 0.000 0.506 175 K N 0.806 121.255 120.400 0.082 0.000 2.057 175 K HA 0.007 4.327 4.320 -0.000 0.000 0.207 175 K C 2.603 179.316 176.600 0.187 0.000 1.049 175 K CA 2.029 58.393 56.287 0.130 0.000 0.931 175 K CB -0.253 32.294 32.500 0.080 0.000 0.714 175 K HN 0.290 nan 8.250 nan 0.000 0.440 176 S N 0.041 115.818 115.700 0.128 0.000 2.356 176 S HA -0.120 4.350 4.470 -0.000 0.000 0.223 176 S C 1.864 176.532 174.600 0.112 0.000 1.032 176 S CA 1.821 60.086 58.200 0.109 0.000 1.005 176 S CB -0.414 62.833 63.200 0.079 0.000 0.867 176 S HN 0.456 nan 8.310 nan 0.000 0.449 177 T N 1.736 116.362 114.554 0.120 0.000 2.788 177 T HA -0.082 4.268 4.350 -0.000 0.000 0.268 177 T C 1.438 176.223 174.700 0.142 0.000 1.044 177 T CA 1.270 63.437 62.100 0.112 0.000 1.139 177 T CB -0.419 68.516 68.868 0.112 0.000 0.867 177 T HN 0.432 nan 8.240 nan 0.000 0.454 178 F N 1.722 121.692 119.950 0.034 0.000 2.084 178 F HA -0.008 4.519 4.527 -0.000 0.000 0.296 178 F C 1.964 177.782 175.800 0.029 0.000 1.111 178 F CA 0.905 58.925 58.000 0.033 0.000 1.224 178 F CB -0.317 38.704 39.000 0.035 0.000 0.991 178 F HN -0.022 nan 8.300 nan 0.000 0.471 179 I N 1.002 121.631 120.570 0.098 0.000 2.361 179 I HA -0.284 3.886 4.170 -0.000 0.000 0.251 179 I C 1.859 177.932 176.117 -0.074 0.000 1.133 179 I CA 1.147 62.436 61.300 -0.019 0.000 1.413 179 I CB -1.500 36.563 38.000 0.105 0.000 1.073 179 I HN 0.260 nan 8.210 nan 0.000 0.424 180 N N 0.935 119.619 118.700 -0.027 0.000 2.244 180 N HA -0.137 4.603 4.740 -0.000 0.000 0.183 180 N C 1.925 177.397 175.510 -0.063 0.000 1.016 180 N CA 0.947 53.980 53.050 -0.028 0.000 0.866 180 N CB -0.226 38.264 38.487 0.005 0.000 0.980 180 N HN 0.390 nan 8.380 nan 0.000 0.430 181 R N 0.322 120.761 120.500 -0.101 0.000 2.092 181 R HA 0.103 4.443 4.340 -0.000 0.000 0.231 181 R C 2.134 178.345 176.300 -0.149 0.000 1.119 181 R CA 0.671 56.703 56.100 -0.113 0.000 0.970 181 R CB -0.157 30.069 30.300 -0.123 0.000 0.864 181 R HN 0.259 nan 8.270 nan 0.000 0.440 182 I N 0.499 120.934 120.570 -0.226 0.000 2.252 182 I HA -0.249 3.920 4.170 -0.000 0.000 0.245 182 I C 2.197 178.241 176.117 -0.121 0.000 1.102 182 I CA 1.248 62.427 61.300 -0.202 0.000 1.385 182 I CB -0.221 37.622 38.000 -0.262 0.000 1.064 182 I HN 0.123 nan 8.210 nan 0.000 0.414 183 I N 0.434 120.945 120.570 -0.098 0.000 2.286 183 I HA -0.255 3.914 4.170 -0.000 0.000 0.248 183 I C 2.639 178.724 176.117 -0.054 0.000 1.115 183 I CA 1.276 62.537 61.300 -0.064 0.000 1.392 183 I CB -0.357 37.617 38.000 -0.043 0.000 1.065 183 I HN 0.278 nan 8.210 nan 0.000 0.418 184 E N 0.953 121.121 120.200 -0.054 0.000 2.051 184 E HA -0.276 4.074 4.350 -0.000 0.000 0.192 184 E C 2.017 178.593 176.600 -0.041 0.000 0.991 184 E CA 1.803 58.178 56.400 -0.040 0.000 0.799 184 E CB 0.032 29.711 29.700 -0.035 0.000 0.748 184 E HN 0.648 nan 8.360 nan 0.000 0.449 185 E N 0.017 120.187 120.200 -0.051 0.000 2.216 185 E HA -0.023 4.326 4.350 -0.000 0.000 0.192 185 E C 1.865 178.438 176.600 -0.044 0.000 0.988 185 E CA 0.892 57.265 56.400 -0.044 0.000 0.834 185 E CB -0.031 29.640 29.700 -0.047 0.000 0.772 185 E HN 0.133 nan 8.360 nan 0.000 0.479 186 A N 0.952 123.740 122.820 -0.053 0.000 1.929 186 A HA -0.083 4.237 4.320 -0.000 0.000 0.216 186 A C 2.369 179.927 177.584 -0.043 0.000 1.176 186 A CA 1.690 53.696 52.037 -0.052 0.000 0.628 186 A CB -0.875 18.087 19.000 -0.063 0.000 0.816 186 A HN 0.321 nan 8.150 nan 0.000 0.444 187 T N -0.264 114.266 114.554 -0.039 0.000 2.821 187 T HA -0.008 4.341 4.350 -0.000 0.000 0.267 187 T C 1.911 176.595 174.700 -0.027 0.000 1.046 187 T CA 1.271 63.352 62.100 -0.032 0.000 1.139 187 T CB -0.453 68.398 68.868 -0.028 0.000 0.871 187 T HN 0.556 nan 8.240 nan 0.000 0.454 188 G N 1.416 110.200 108.800 -0.026 0.000 2.471 188 G HA2 -0.127 3.832 3.960 -0.000 0.000 0.219 188 G HA3 -0.127 3.832 3.960 -0.000 0.000 0.219 188 G C 1.412 176.299 174.900 -0.021 0.000 1.125 188 G CA 0.282 45.369 45.100 -0.022 0.000 0.775 188 G HN 0.404 nan 8.290 nan 0.000 0.548 189 K N 0.171 120.556 120.400 -0.025 0.000 2.458 189 K HA 0.198 4.518 4.320 -0.000 0.000 0.194 189 K C 1.542 178.127 176.600 -0.024 0.000 1.024 189 K CA 0.427 56.700 56.287 -0.024 0.000 1.108 189 K CB 0.355 32.839 32.500 -0.028 0.000 0.846 189 K HN 0.320 nan 8.250 nan 0.000 0.518 190 G N 1.700 110.485 108.800 -0.024 0.000 2.157 190 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.248 190 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.248 190 G C -0.039 174.845 174.900 -0.027 0.000 0.979 190 G CA -0.309 44.777 45.100 -0.023 0.000 0.650 190 G HN 0.280 nan 8.290 nan 0.000 0.529 191 N N -0.323 118.358 118.700 -0.032 0.000 2.445 191 N HA 0.466 5.206 4.740 -0.000 0.000 0.264 191 N C 0.134 175.622 175.510 -0.037 0.000 1.227 191 N CA 0.087 53.115 53.050 -0.038 0.000 0.963 191 N CB 1.671 40.130 38.487 -0.047 0.000 1.188 191 N HN 0.105 nan 8.380 nan 0.000 0.491 192 V N 2.082 121.972 119.914 -0.041 0.000 2.398 192 V HA 0.366 4.485 4.120 -0.000 0.000 0.286 192 V C 0.109 176.175 176.094 -0.046 0.000 1.026 192 V CA -0.705 61.572 62.300 -0.038 0.000 0.868 192 V CB 1.089 32.892 31.823 -0.034 0.000 0.982 192 V HN 0.409 nan 8.190 nan 0.000 0.443 193 I N 3.894 124.440 120.570 -0.041 0.000 2.359 193 I HA 0.516 4.685 4.170 -0.000 0.000 0.294 193 I C 0.487 176.585 176.117 -0.033 0.000 0.987 193 I CA 0.503 61.777 61.300 -0.043 0.000 1.225 193 I CB 1.870 39.848 38.000 -0.037 0.000 1.366 193 I HN 0.598 nan 8.210 nan 0.000 0.466 194 T N 3.676 118.211 114.554 -0.033 0.000 2.841 194 T HA 0.596 4.946 4.350 -0.000 0.000 0.283 194 T C -0.262 174.441 174.700 0.004 0.000 1.000 194 T CA -0.757 61.332 62.100 -0.018 0.000 0.977 194 T CB 1.437 70.292 68.868 -0.022 0.000 0.979 194 T HN 0.689 nan 8.240 nan 0.000 0.446 195 T N -0.030 114.530 114.554 0.009 0.000 2.797 195 T HA 0.827 5.177 4.350 -0.000 0.000 0.279 195 T C -0.082 174.630 174.700 0.021 0.000 0.991 195 T CA -0.598 61.522 62.100 0.034 0.000 0.979 195 T CB 1.278 70.166 68.868 0.033 0.000 0.943 195 T HN 0.729 nan 8.240 nan 0.000 0.444 196 S N 2.134 117.871 115.700 0.061 0.000 2.800 196 S HA 0.575 5.045 4.470 -0.000 0.000 0.293 196 S C -1.683 173.028 174.600 0.185 0.000 1.209 196 S CA -1.040 57.179 58.200 0.032 0.000 0.884 196 S CB 0.527 63.739 63.200 0.019 0.000 1.244 196 S HN 0.594 nan 8.310 nan 0.000 0.540 197 Y N 1.177 121.493 120.300 0.028 0.000 2.336 197 Y HA 0.522 5.071 4.550 -0.000 0.000 0.335 197 Y C 0.021 175.936 175.900 0.025 0.000 1.046 197 Y CA -2.002 56.117 58.100 0.031 0.000 1.198 197 Y CB 0.303 38.765 38.460 0.004 0.000 1.182 197 Y HN 0.648 nan 8.280 nan 0.000 0.502 198 F N 6.028 126.029 119.950 0.085 0.000 2.443 198 F HA 0.298 4.824 4.527 -0.000 0.000 0.353 198 F C -1.400 174.373 175.800 -0.045 0.000 1.101 198 F CA -2.133 55.867 58.000 -0.001 0.000 1.226 198 F CB 0.923 39.894 39.000 -0.049 0.000 1.140 198 F HN 0.397 nan 8.300 nan 0.000 0.557 199 P HA -0.172 nan 4.420 nan 0.000 0.180 199 P C -0.138 177.152 177.300 -0.016 0.000 1.288 199 P CA 1.235 64.272 63.100 -0.106 0.000 0.893 199 P CB -0.671 30.914 31.700 -0.192 0.000 1.586 200 G N -3.721 105.064 108.800 -0.024 0.000 3.086 200 G HA2 0.372 4.332 3.960 -0.000 0.000 0.282 200 G HA3 0.372 4.332 3.960 -0.000 0.000 0.282 200 G C 0.338 175.092 174.900 -0.244 0.000 1.343 200 G CA 0.025 45.059 45.100 -0.109 0.000 0.895 200 G HN -0.130 nan 8.290 nan 0.000 0.557 201 T N -0.311 114.032 114.554 -0.351 0.000 3.082 201 T HA 0.205 4.555 4.350 -0.000 0.000 0.235 201 T C 1.597 175.746 174.700 -0.917 0.000 0.991 201 T CA 1.367 63.070 62.100 -0.663 0.000 1.220 201 T CB -0.429 68.228 68.868 -0.352 0.000 0.909 201 T HN 0.525 nan 8.240 nan 0.000 0.424 202 T N 2.318 116.583 114.554 -0.482 0.000 2.652 202 T HA 0.428 4.778 4.350 -0.000 0.000 0.319 202 T C -0.198 174.288 174.700 -0.357 0.000 1.029 202 T CA -0.215 61.670 62.100 -0.359 0.000 0.990 202 T CB -0.227 68.513 68.868 -0.213 0.000 1.098 202 T HN 0.484 nan 8.240 nan 0.000 0.520 203 L N 0.358 121.445 121.223 -0.226 0.000 2.706 203 L HA -0.126 4.214 4.340 -0.000 0.000 0.666 203 L C -0.311 176.558 176.870 -0.001 0.000 1.021 203 L CA -0.356 54.375 54.840 -0.182 0.000 1.360 203 L CB -1.303 40.542 42.059 -0.357 0.000 1.957 203 L HN 0.761 nan 8.230 nan 0.000 0.920 204 D N 3.315 123.771 120.400 0.093 0.000 2.377 204 D HA 0.646 5.286 4.640 -0.000 0.000 0.245 204 D C 0.255 176.663 176.300 0.180 0.000 1.196 204 D CA -0.067 54.046 54.000 0.189 0.000 0.962 204 D CB 1.778 42.673 40.800 0.158 0.000 1.127 204 D HN 0.545 nan 8.370 nan 0.000 0.471 205 M N 0.948 120.675 119.600 0.212 0.000 2.371 205 M HA 0.409 4.888 4.480 -0.000 0.000 0.287 205 M C -2.111 174.307 176.300 0.196 0.000 1.149 205 M CA -0.615 54.832 55.300 0.244 0.000 0.929 205 M CB 1.839 34.659 32.600 0.367 0.000 1.683 205 M HN 0.222 nan 8.290 nan 0.000 0.470 206 I N 3.269 123.944 120.570 0.175 0.000 2.377 206 I HA 0.358 4.527 4.170 -0.000 0.000 0.293 206 I C -0.523 175.637 176.117 0.071 0.000 0.987 206 I CA -0.534 60.827 61.300 0.102 0.000 1.185 206 I CB 1.808 39.848 38.000 0.067 0.000 1.341 206 I HN 0.711 nan 8.210 nan 0.000 0.455 207 E N 7.262 127.458 120.200 -0.008 0.000 2.113 207 E HA 0.526 4.876 4.350 -0.000 0.000 0.273 207 E C -1.018 175.467 176.600 -0.191 0.000 0.924 207 E CA -0.458 55.830 56.400 -0.188 0.000 0.764 207 E CB 1.933 31.543 29.700 -0.150 0.000 1.104 207 E HN 0.442 nan 8.360 nan 0.000 0.406 208 I N 4.712 125.133 120.570 -0.249 0.000 2.382 208 I HA 0.258 4.428 4.170 -0.000 0.000 0.285 208 I C -2.397 173.600 176.117 -0.200 0.000 1.007 208 I CA -2.530 58.666 61.300 -0.172 0.000 1.142 208 I CB 1.489 39.414 38.000 -0.126 0.000 1.289 208 I HN 0.199 nan 8.210 nan 0.000 0.453 209 P HA 0.184 nan 4.420 nan 0.000 0.267 209 P C -0.616 176.621 177.300 -0.106 0.000 1.209 209 P CA 0.186 63.205 63.100 -0.136 0.000 0.763 209 P CB 0.522 32.164 31.700 -0.097 0.000 0.816 210 L N 1.795 122.958 121.223 -0.100 0.000 2.397 210 L HA 0.418 4.758 4.340 -0.000 0.000 0.266 210 L C 1.103 177.941 176.870 -0.053 0.000 1.040 210 L CA -1.134 53.664 54.840 -0.069 0.000 0.800 210 L CB 0.491 42.514 42.059 -0.060 0.000 1.324 210 L HN 0.246 nan 8.230 nan 0.000 0.469 211 E N -0.047 120.130 120.200 -0.038 0.000 2.374 211 E HA 0.110 4.460 4.350 -0.000 0.000 0.260 211 E C -0.049 176.537 176.600 -0.025 0.000 1.101 211 E CA 0.153 56.535 56.400 -0.030 0.000 0.907 211 E CB 1.135 30.821 29.700 -0.024 0.000 1.014 211 E HN 0.625 nan 8.360 nan 0.000 0.427 212 S N 0.597 116.285 115.700 -0.021 0.000 3.749 212 S HA -0.199 4.270 4.470 -0.000 0.000 0.348 212 S C 0.956 175.548 174.600 -0.013 0.000 1.045 212 S CA 0.982 59.173 58.200 -0.014 0.000 1.051 212 S CB -1.791 61.403 63.200 -0.009 0.000 0.898 212 S HN 0.955 nan 8.310 nan 0.000 0.472 213 G N -0.001 108.786 108.800 -0.021 0.000 2.396 213 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.242 213 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.242 213 G C 0.446 175.331 174.900 -0.026 0.000 1.069 213 G CA 0.573 45.662 45.100 -0.019 0.000 0.633 213 G HN 2.128 nan 8.290 nan 0.000 0.517 214 A N 0.185 122.990 122.820 -0.025 0.000 2.520 214 A HA 0.576 4.895 4.320 -0.000 0.000 0.235 214 A C 0.573 178.100 177.584 -0.095 0.000 1.065 214 A CA 1.771 53.789 52.037 -0.031 0.000 0.764 214 A CB 0.246 19.236 19.000 -0.016 0.000 1.002 214 A HN 1.087 nan 8.150 nan 0.000 0.502 215 T N 2.645 117.108 114.554 -0.151 0.000 2.916 215 T HA 0.441 4.790 4.350 -0.000 0.000 0.298 215 T C -0.932 173.508 174.700 -0.433 0.000 1.031 215 T CA -0.516 61.368 62.100 -0.360 0.000 0.993 215 T CB 1.272 69.767 68.868 -0.622 0.000 1.045 215 T HN 0.589 nan 8.240 nan 0.000 0.454 216 L N 4.037 125.029 121.223 -0.385 0.000 2.264 216 L HA 0.532 4.872 4.340 -0.000 0.000 0.289 216 L C -1.598 175.065 176.870 -0.345 0.000 1.044 216 L CA -0.815 53.878 54.840 -0.245 0.000 0.807 216 L CB -0.323 41.666 42.059 -0.117 0.000 1.192 216 L HN 0.680 nan 8.230 nan 0.000 0.425 217 Y N 3.069 123.267 120.300 -0.170 0.000 2.331 217 Y HA 0.304 4.854 4.550 -0.000 0.000 0.338 217 Y C 0.115 176.030 175.900 0.024 0.000 0.992 217 Y CA -0.750 57.286 58.100 -0.107 0.000 1.121 217 Y CB 1.363 39.682 38.460 -0.236 0.000 1.184 217 Y HN 0.565 nan 8.280 nan 0.000 0.469 218 D N 2.141 122.668 120.400 0.212 0.000 2.313 218 D HA 0.191 4.831 4.640 -0.000 0.000 0.239 218 D C -0.501 175.924 176.300 0.209 0.000 1.142 218 D CA -0.052 54.060 54.000 0.187 0.000 0.847 218 D CB 0.959 41.842 40.800 0.137 0.000 1.082 218 D HN 0.434 nan 8.370 nan 0.000 0.480 219 T N 4.641 119.308 114.554 0.188 0.000 2.909 219 T HA 0.382 4.732 4.350 -0.000 0.000 0.286 219 T C -2.349 172.417 174.700 0.109 0.000 1.002 219 T CA -1.454 60.725 62.100 0.132 0.000 1.074 219 T CB 1.334 70.255 68.868 0.088 0.000 0.984 219 T HN 0.303 nan 8.240 nan 0.000 0.495 220 P HA 0.062 nan 4.420 nan 0.000 0.258 220 P C 0.987 178.375 177.300 0.146 0.000 1.187 220 P CA 0.196 63.380 63.100 0.140 0.000 0.767 220 P CB 0.203 32.006 31.700 0.171 0.000 0.770 221 G N 5.171 114.030 108.800 0.098 0.000 2.422 221 G HA2 -0.168 3.791 3.960 -0.000 0.000 0.218 221 G HA3 -0.168 3.791 3.960 -0.000 0.000 0.218 221 G C 0.731 175.641 174.900 0.017 0.000 1.146 221 G CA -0.033 45.097 45.100 0.051 0.000 0.769 221 G HN 0.486 nan 8.290 nan 0.000 0.547 222 I N 1.527 122.133 120.570 0.059 0.000 3.138 222 I HA -0.006 4.164 4.170 -0.000 0.000 0.286 222 I C -0.017 175.982 176.117 -0.197 0.000 1.194 222 I CA 1.314 62.623 61.300 0.014 0.000 1.392 222 I CB -0.958 37.132 38.000 0.150 0.000 1.476 222 I HN 0.148 nan 8.210 nan 0.000 0.579 223 I N 5.543 125.937 120.570 -0.294 0.000 2.727 223 I HA 0.046 4.216 4.170 -0.000 0.000 0.262 223 I C -0.256 175.679 176.117 -0.302 0.000 1.611 223 I CA -0.466 60.552 61.300 -0.470 0.000 0.849 223 I CB 0.443 38.216 38.000 -0.379 0.000 1.539 223 I HN 0.380 nan 8.210 nan 0.000 0.527 224 N N 2.759 121.284 118.700 -0.292 0.000 2.416 224 N HA 0.211 4.951 4.740 -0.000 0.000 0.246 224 N C -0.446 174.922 175.510 -0.237 0.000 1.260 224 N CA 0.609 53.525 53.050 -0.223 0.000 0.897 224 N CB 0.626 38.969 38.487 -0.240 0.000 1.110 224 N HN 0.530 nan 8.380 nan 0.000 0.439 225 H N -1.597 117.311 119.070 -0.271 0.000 2.949 225 H HA 0.205 4.761 4.556 -0.000 0.000 0.356 225 H C 0.639 175.828 175.328 -0.231 0.000 1.212 225 H CA -0.747 55.141 56.048 -0.266 0.000 1.136 225 H CB 1.047 30.722 29.762 -0.145 0.000 1.869 225 H HN 0.711 nan 8.280 nan 0.000 0.556 226 H N -0.456 118.769 119.070 0.258 0.000 2.423 226 H HA -0.082 4.474 4.556 -0.000 0.000 0.297 226 H C 0.624 176.036 175.328 0.141 0.000 1.075 226 H CA 0.550 56.697 56.048 0.163 0.000 1.342 226 H CB -0.665 29.289 29.762 0.320 0.000 1.395 226 H HN 0.567 nan 8.280 nan 0.000 0.530 227 Q N 0.187 120.237 119.800 0.417 0.000 2.804 227 Q HA -0.311 4.028 4.340 -0.000 0.000 0.397 227 Q C 1.184 177.385 176.000 0.335 0.000 1.406 227 Q CA 0.924 56.892 55.803 0.274 0.000 0.991 227 Q CB 0.355 29.151 28.738 0.096 0.000 1.275 227 Q HN 0.436 nan 8.270 nan 0.000 0.546 228 M N 3.122 122.963 119.600 0.403 0.000 2.106 228 M HA -0.186 4.294 4.480 -0.000 0.000 0.259 228 M C 1.960 178.492 176.300 0.387 0.000 1.068 228 M CA 2.742 58.345 55.300 0.505 0.000 1.100 228 M CB -1.000 31.816 32.600 0.360 0.000 1.351 228 M HN 0.803 nan 8.290 nan 0.000 0.404 229 A N -1.739 121.222 122.820 0.235 0.000 2.076 229 A HA -0.233 4.086 4.320 -0.000 0.000 0.220 229 A C 1.996 179.653 177.584 0.123 0.000 1.160 229 A CA 2.048 54.186 52.037 0.169 0.000 0.653 229 A CB -1.306 17.768 19.000 0.123 0.000 0.801 229 A HN 0.792 nan 8.150 nan 0.000 0.455 230 H N -1.650 117.357 119.070 -0.104 0.000 2.524 230 H HA 0.053 4.609 4.556 -0.000 0.000 0.282 230 H C 0.844 175.935 175.328 -0.396 0.000 1.016 230 H CA 1.054 56.911 56.048 -0.317 0.000 1.270 230 H CB -0.240 29.224 29.762 -0.496 0.000 1.394 230 H HN 0.480 nan 8.280 nan 0.000 0.568 231 F N -0.783 119.165 119.950 -0.003 0.000 2.746 231 F HA 0.239 4.766 4.527 -0.000 0.000 0.297 231 F C 0.478 176.437 175.800 0.265 0.000 1.113 231 F CA -0.110 57.886 58.000 -0.006 0.000 1.367 231 F CB 0.452 39.448 39.000 -0.006 0.000 1.111 231 F HN -0.096 nan 8.300 nan 0.000 0.590 232 V N 1.568 121.689 119.914 0.345 0.000 2.547 232 V HA 0.223 4.343 4.120 -0.000 0.000 0.299 232 V C -0.372 175.740 176.094 0.030 0.000 1.040 232 V CA -1.237 61.251 62.300 0.314 0.000 0.913 232 V CB 1.589 33.596 31.823 0.308 0.000 0.992 232 V HN 0.088 nan 8.190 nan 0.000 0.449 233 D N 3.139 123.420 120.400 -0.198 0.000 2.339 233 D HA 0.328 4.967 4.640 -0.000 0.000 0.245 233 D C 0.130 176.392 176.300 -0.063 0.000 1.115 233 D CA -0.489 53.357 54.000 -0.257 0.000 0.917 233 D CB 1.680 42.172 40.800 -0.513 0.000 1.192 233 D HN 0.658 nan 8.370 nan 0.000 0.428 234 A N 1.877 124.670 122.820 -0.045 0.000 2.457 234 A HA 0.376 4.696 4.320 -0.000 0.000 0.298 234 A C 1.051 178.638 177.584 0.006 0.000 1.288 234 A CA -0.126 51.911 52.037 -0.001 0.000 0.956 234 A CB -0.735 18.266 19.000 0.001 0.000 1.135 234 A HN 0.758 nan 8.150 nan 0.000 0.535 235 R N 0.650 121.167 120.500 0.028 0.000 1.537 235 R HA -0.071 4.269 4.340 -0.000 0.000 0.030 235 R C -0.360 175.976 176.300 0.060 0.000 0.810 235 R CA 0.650 56.773 56.100 0.039 0.000 3.416 235 R CB -0.455 29.869 30.300 0.040 0.000 0.746 235 R HN 0.575 nan 8.270 nan 0.000 0.576 236 D N 0.767 121.218 120.400 0.085 0.000 2.423 236 D HA 0.115 4.755 4.640 -0.000 0.000 0.208 236 D C 1.553 177.909 176.300 0.092 0.000 1.068 236 D CA 0.107 54.170 54.000 0.105 0.000 0.860 236 D CB 0.493 41.403 40.800 0.183 0.000 0.992 236 D HN 0.199 nan 8.370 nan 0.000 0.504 237 L N 1.042 122.314 121.223 0.082 0.000 2.191 237 L HA -0.135 4.204 4.340 -0.000 0.000 0.212 237 L C 1.953 178.855 176.870 0.054 0.000 1.103 237 L CA 1.068 55.953 54.840 0.076 0.000 0.769 237 L CB 0.047 42.145 42.059 0.064 0.000 0.908 237 L HN -0.053 nan 8.230 nan 0.000 0.438 238 K N 0.012 120.439 120.400 0.044 0.000 2.032 238 K HA -0.200 4.120 4.320 -0.000 0.000 0.209 238 K C 1.939 178.553 176.600 0.024 0.000 1.048 238 K CA 1.298 57.603 56.287 0.030 0.000 0.927 238 K CB -0.484 32.033 32.500 0.028 0.000 0.712 238 K HN 0.253 nan 8.250 nan 0.000 0.441 239 I N 1.698 122.287 120.570 0.031 0.000 2.142 239 I HA -0.191 3.979 4.170 -0.000 0.000 0.240 239 I C 2.442 178.569 176.117 0.018 0.000 1.078 239 I CA 0.887 62.201 61.300 0.024 0.000 1.343 239 I CB -0.380 37.639 38.000 0.032 0.000 1.046 239 I HN 0.075 nan 8.210 nan 0.000 0.405 240 I N -0.240 120.352 120.570 0.036 0.000 2.423 240 I HA -0.231 3.939 4.170 -0.000 0.000 0.254 240 I C 0.456 176.570 176.117 -0.005 0.000 1.151 240 I CA 0.959 62.279 61.300 0.033 0.000 1.421 240 I CB -0.078 37.969 38.000 0.078 0.000 1.079 240 I HN 0.174 nan 8.210 nan 0.000 0.431 241 T N 2.901 117.452 114.554 -0.005 0.000 2.780 241 T HA 0.286 4.636 4.350 -0.000 0.000 0.294 241 T C -2.296 172.372 174.700 -0.053 0.000 0.949 241 T CA -1.004 61.077 62.100 -0.032 0.000 1.074 241 T CB 1.310 70.176 68.868 -0.003 0.000 0.910 241 T HN 0.000 nan 8.240 nan 0.000 0.501 242 P HA 0.396 nan 4.420 nan 0.000 0.278 242 P C 0.164 177.426 177.300 -0.064 0.000 1.238 242 P CA -0.624 62.416 63.100 -0.100 0.000 0.794 242 P CB 1.054 32.652 31.700 -0.170 0.000 0.955 243 K N 0.927 121.300 120.400 -0.045 0.000 2.242 243 K HA 0.117 4.436 4.320 -0.000 0.000 0.200 243 K C 0.682 177.268 176.600 -0.024 0.000 1.050 243 K CA 0.829 57.102 56.287 -0.023 0.000 0.981 243 K CB 0.183 32.676 32.500 -0.012 0.000 0.795 243 K HN 0.390 nan 8.250 nan 0.000 0.477 244 R N -0.055 120.417 120.500 -0.047 0.000 3.045 244 R HA 0.251 4.590 4.340 -0.000 0.000 0.245 244 R C -0.802 175.448 176.300 -0.083 0.000 1.333 244 R CA -1.007 55.063 56.100 -0.050 0.000 1.036 244 R CB 0.233 30.499 30.300 -0.057 0.000 1.340 244 R HN -0.047 nan 8.270 nan 0.000 0.488 245 E N 1.360 121.506 120.200 -0.090 0.000 2.442 245 E HA -0.036 4.314 4.350 -0.000 0.000 0.262 245 E C -0.633 175.844 176.600 -0.206 0.000 1.004 245 E CA -0.022 56.323 56.400 -0.092 0.000 0.928 245 E CB 0.488 30.145 29.700 -0.071 0.000 0.937 245 E HN 0.282 nan 8.360 nan 0.000 0.446 246 I N 4.551 125.061 120.570 -0.101 0.000 2.471 246 I HA 0.040 4.209 4.170 -0.000 0.000 0.286 246 I C 0.264 176.362 176.117 -0.031 0.000 1.079 246 I CA 0.060 61.302 61.300 -0.096 0.000 1.398 246 I CB 0.348 38.315 38.000 -0.056 0.000 1.403 246 I HN 0.526 nan 8.210 nan 0.000 0.530 247 H N 6.709 125.786 119.070 0.013 0.000 2.502 247 H HA 0.291 4.846 4.556 -0.000 0.000 0.327 247 H C -2.193 173.084 175.328 -0.086 0.000 1.099 247 H CA -1.794 54.254 56.048 -0.000 0.000 1.323 247 H CB 1.005 30.753 29.762 -0.022 0.000 1.450 247 H HN 0.350 nan 8.280 nan 0.000 0.502 248 P HA 0.159 nan 4.420 nan 0.000 0.271 248 P C -0.838 176.322 177.300 -0.234 0.000 1.218 248 P CA -0.254 62.639 63.100 -0.345 0.000 0.780 248 P CB 0.783 32.315 31.700 -0.281 0.000 0.901 249 R N 1.511 121.846 120.500 -0.275 0.000 2.435 249 R HA 0.430 4.770 4.340 -0.000 0.000 0.308 249 R C -1.180 174.952 176.300 -0.279 0.000 0.975 249 R CA -0.672 55.289 56.100 -0.230 0.000 0.867 249 R CB 1.277 31.529 30.300 -0.082 0.000 1.171 249 R HN 0.202 nan 8.270 nan 0.000 0.470 250 V N 4.424 124.131 119.914 -0.345 0.000 2.498 250 V HA 0.314 4.434 4.120 -0.000 0.000 0.279 250 V C -0.685 175.138 176.094 -0.451 0.000 1.048 250 V CA -0.333 61.816 62.300 -0.253 0.000 0.967 250 V CB 0.651 32.375 31.823 -0.164 0.000 0.988 250 V HN 0.588 nan 8.190 nan 0.000 0.473 251 Y N 2.808 123.123 120.300 0.026 0.000 2.338 251 Y HA 0.443 4.992 4.550 -0.000 0.000 0.333 251 Y C 0.171 176.124 175.900 0.088 0.000 0.968 251 Y CA -0.510 57.614 58.100 0.039 0.000 1.123 251 Y CB 1.755 40.230 38.460 0.024 0.000 1.165 251 Y HN 0.567 nan 8.280 nan 0.000 0.452 252 Q N 5.006 124.902 119.800 0.160 0.000 2.360 252 Q HA 0.626 4.966 4.340 -0.000 0.000 0.254 252 Q C -1.697 174.405 176.000 0.169 0.000 0.975 252 Q CA -0.361 55.525 55.803 0.139 0.000 0.912 252 Q CB 0.618 29.397 28.738 0.068 0.000 1.212 252 Q HN 0.739 nan 8.270 nan 0.000 0.452 253 L N 3.213 124.563 121.223 0.211 0.000 2.323 253 L HA 0.637 4.977 4.340 -0.000 0.000 0.265 253 L C -0.424 176.635 176.870 0.315 0.000 1.012 253 L CA -1.280 53.687 54.840 0.212 0.000 0.820 253 L CB 1.769 43.912 42.059 0.140 0.000 1.334 253 L HN 0.683 nan 8.230 nan 0.000 0.427 254 N N -0.805 118.097 118.700 0.337 0.000 2.380 254 N HA 0.272 5.012 4.740 -0.000 0.000 0.290 254 N C -0.964 174.701 175.510 0.258 0.000 1.236 254 N CA -0.967 52.305 53.050 0.369 0.000 0.780 254 N CB 0.986 39.588 38.487 0.191 0.000 1.438 254 N HN 0.525 nan 8.380 nan 0.000 0.491 255 E N -0.309 119.888 120.200 -0.004 0.000 2.975 255 E HA 0.129 4.478 4.350 -0.000 0.000 0.269 255 E C 0.619 177.157 176.600 -0.103 0.000 0.905 255 E CA 1.488 57.737 56.400 -0.252 0.000 0.967 255 E CB -0.226 29.352 29.700 -0.202 0.000 0.925 255 E HN 0.888 nan 8.360 nan 0.000 0.507 256 G N 2.739 111.461 108.800 -0.131 0.000 2.171 256 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.238 256 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.238 256 G C -0.171 174.718 174.900 -0.017 0.000 1.039 256 G CA -0.009 45.056 45.100 -0.058 0.000 0.759 256 G HN 0.463 nan 8.290 nan 0.000 0.501 257 Q N -0.543 119.264 119.800 0.012 0.000 2.394 257 Q HA 0.714 5.054 4.340 -0.000 0.000 0.273 257 Q C -0.700 175.262 176.000 -0.064 0.000 1.089 257 Q CA -0.629 55.174 55.803 0.001 0.000 0.812 257 Q CB 2.300 31.064 28.738 0.043 0.000 1.353 257 Q HN 0.175 nan 8.270 nan 0.000 0.438 258 T N 1.670 116.139 114.554 -0.141 0.000 2.876 258 T HA 0.576 4.926 4.350 -0.000 0.000 0.289 258 T C -0.885 173.568 174.700 -0.411 0.000 1.014 258 T CA -0.571 61.349 62.100 -0.300 0.000 0.986 258 T CB 0.725 69.374 68.868 -0.365 0.000 1.021 258 T HN 0.297 nan 8.240 nan 0.000 0.458 259 L N 3.112 123.971 121.223 -0.606 0.000 2.333 259 L HA 0.595 4.935 4.340 -0.000 0.000 0.280 259 L C -1.157 175.102 176.870 -1.017 0.000 1.004 259 L CA -0.811 53.564 54.840 -0.775 0.000 0.820 259 L CB 1.193 42.667 42.059 -0.974 0.000 1.247 259 L HN 0.550 nan 8.230 nan 0.000 0.416 260 F N 2.435 122.017 119.950 -0.613 0.000 2.436 260 F HA 0.423 4.950 4.527 -0.000 0.000 0.340 260 F C -0.138 175.326 175.800 -0.561 0.000 1.113 260 F CA -0.298 57.426 58.000 -0.459 0.000 1.022 260 F CB 1.257 40.170 39.000 -0.145 0.000 1.128 260 F HN 0.189 nan 8.300 nan 0.000 0.466 261 F N 2.931 122.899 119.950 0.029 0.000 2.309 261 F HA 0.496 5.022 4.527 -0.001 0.000 0.366 261 F C 0.985 176.814 175.800 0.048 0.000 1.104 261 F CA -0.272 57.694 58.000 -0.058 0.000 1.179 261 F CB 0.223 39.083 39.000 -0.233 0.000 1.437 261 F HN 0.787 nan 8.300 nan 0.000 0.528 262 G N 2.331 111.260 108.800 0.214 0.000 2.556 262 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.283 262 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.283 262 G C 0.992 175.958 174.900 0.109 0.000 1.177 262 G CA -0.028 45.163 45.100 0.151 0.000 0.978 262 G HN 1.057 nan 8.290 nan 0.000 0.554 263 G N -1.627 107.186 108.800 0.022 0.000 3.695 263 G HA2 0.519 4.479 3.960 -0.000 0.000 0.277 263 G HA3 0.519 4.479 3.960 -0.000 0.000 0.277 263 G C 1.104 176.074 174.900 0.116 0.000 1.001 263 G CA 0.973 46.100 45.100 0.044 0.000 0.837 263 G HN 0.490 nan 8.290 nan 0.000 0.492 264 L N 0.604 121.911 121.223 0.140 0.000 2.202 264 L HA 0.541 4.881 4.340 -0.000 0.000 0.205 264 L C 1.342 178.398 176.870 0.309 0.000 1.083 264 L CA 0.734 55.722 54.840 0.247 0.000 0.790 264 L CB -0.602 41.590 42.059 0.222 0.000 0.942 264 L HN 0.243 nan 8.230 nan 0.000 0.452 265 A N -1.271 121.720 122.820 0.285 0.000 2.593 265 A HA 0.763 5.082 4.320 -0.000 0.000 0.290 265 A C -0.758 176.974 177.584 0.246 0.000 1.126 265 A CA -0.582 51.632 52.037 0.294 0.000 0.695 265 A CB 2.096 21.243 19.000 0.245 0.000 1.290 265 A HN 0.001 nan 8.150 nan 0.000 0.414 266 R N 0.251 120.879 120.500 0.212 0.000 2.668 266 R HA 0.644 4.984 4.340 -0.000 0.000 0.272 266 R C -2.427 173.955 176.300 0.136 0.000 1.019 266 R CA -0.587 55.440 56.100 -0.123 0.000 0.894 266 R CB 1.696 31.684 30.300 -0.521 0.000 1.228 266 R HN 0.829 nan 8.270 nan 0.000 0.460 267 L N 3.859 125.027 121.223 -0.092 0.000 2.406 267 L HA 0.446 4.785 4.340 -0.000 0.000 0.270 267 L C -1.441 175.359 176.870 -0.116 0.000 0.982 267 L CA -0.657 54.233 54.840 0.082 0.000 0.843 267 L CB 1.667 43.835 42.059 0.180 0.000 1.225 267 L HN 0.602 nan 8.230 nan 0.000 0.412 268 D N 4.401 124.800 120.400 -0.001 0.000 2.274 268 D HA 0.120 4.759 4.640 -0.000 0.000 0.239 268 D C -0.917 175.419 176.300 0.061 0.000 1.104 268 D CA 0.247 54.236 54.000 -0.019 0.000 0.840 268 D CB 1.371 42.196 40.800 0.042 0.000 1.100 268 D HN 0.449 nan 8.370 nan 0.000 0.477 269 Y N 4.063 124.290 120.300 -0.122 0.000 2.504 269 Y HA 0.043 4.593 4.550 -0.000 0.000 0.351 269 Y C 0.844 176.743 175.900 -0.002 0.000 0.988 269 Y CA -0.844 57.221 58.100 -0.059 0.000 1.239 269 Y CB 0.389 38.796 38.460 -0.089 0.000 1.128 269 Y HN 0.267 nan 8.280 nan 0.000 0.525 270 I N 4.006 124.491 120.570 -0.141 0.000 2.270 270 I HA 0.035 4.205 4.170 -0.000 0.000 0.239 270 I C 0.390 176.285 176.117 -0.370 0.000 1.080 270 I CA 1.097 62.274 61.300 -0.204 0.000 1.383 270 I CB -0.659 37.297 38.000 -0.073 0.000 1.097 270 I HN 0.465 nan 8.210 nan 0.000 0.420 271 K N -1.058 119.099 120.400 -0.405 0.000 2.532 271 K HA 0.557 4.877 4.320 -0.000 0.000 0.265 271 K C -0.210 176.270 176.600 -0.200 0.000 0.948 271 K CA 0.170 56.263 56.287 -0.322 0.000 0.842 271 K CB 2.153 34.580 32.500 -0.123 0.000 1.392 271 K HN 0.219 nan 8.250 nan 0.000 0.436 272 G N 0.900 109.661 108.800 -0.066 0.000 2.507 272 G HA2 0.296 4.255 3.960 -0.000 0.000 0.205 272 G HA3 0.296 4.255 3.960 -0.000 0.000 0.205 272 G C 0.398 175.425 174.900 0.210 0.000 0.996 272 G CA 0.099 45.293 45.100 0.156 0.000 0.776 272 G HN 1.407 nan 8.290 nan 0.000 0.532 273 G N -0.410 108.477 108.800 0.145 0.000 2.829 273 G HA2 0.044 4.004 3.960 -0.000 0.000 0.628 273 G HA3 0.044 4.004 3.960 -0.000 0.000 0.628 273 G C -0.067 174.990 174.900 0.261 0.000 1.412 273 G CA 0.207 45.398 45.100 0.151 0.000 0.864 273 G HN 0.968 nan 8.290 nan 0.000 0.544 274 R N 0.177 120.783 120.500 0.176 0.000 2.538 274 R HA 0.407 4.747 4.340 -0.000 0.000 0.282 274 R C 0.672 177.053 176.300 0.136 0.000 1.009 274 R CA 0.760 56.965 56.100 0.174 0.000 1.063 274 R CB 0.216 30.577 30.300 0.103 0.000 0.945 274 R HN 0.770 nan 8.270 nan 0.000 0.414 275 R N 1.726 122.295 120.500 0.114 0.000 2.680 275 R HA 0.255 4.594 4.340 -0.000 0.000 0.269 275 R C -1.510 174.750 176.300 -0.066 0.000 1.026 275 R CA -0.575 55.495 56.100 -0.050 0.000 0.889 275 R CB 2.003 32.189 30.300 -0.189 0.000 1.241 275 R HN 0.615 nan 8.270 nan 0.000 0.463 276 S N 2.412 118.008 115.700 -0.173 0.000 2.489 276 S HA 0.580 5.050 4.470 -0.000 0.000 0.291 276 S C -1.200 173.257 174.600 -0.238 0.000 1.151 276 S CA -0.359 57.794 58.200 -0.079 0.000 1.082 276 S CB 0.648 63.817 63.200 -0.052 0.000 1.019 276 S HN 0.328 nan 8.310 nan 0.000 0.492 277 F N 1.168 121.123 119.950 0.008 0.000 2.532 277 F HA 0.543 5.070 4.527 -0.001 0.000 0.321 277 F C -0.283 175.566 175.800 0.082 0.000 1.089 277 F CA -0.924 57.102 58.000 0.044 0.000 0.926 277 F CB 1.695 40.719 39.000 0.040 0.000 1.168 277 F HN 0.176 nan 8.300 nan 0.000 0.459 278 V N 2.574 122.620 119.914 0.221 0.000 2.326 278 V HA 0.190 4.310 4.120 -0.000 0.000 0.281 278 V C -0.524 175.538 176.094 -0.053 0.000 1.015 278 V CA -0.931 61.386 62.300 0.029 0.000 0.823 278 V CB 1.367 33.173 31.823 -0.028 0.000 1.009 278 V HN 0.924 nan 8.190 nan 0.000 0.436 279 C N 6.913 126.181 119.300 -0.054 0.000 2.482 279 C HA 0.534 4.994 4.460 -0.000 0.000 0.378 279 C C -0.221 174.514 174.990 -0.425 0.000 1.284 279 C CA -0.302 58.657 59.018 -0.097 0.000 1.826 279 C CB -0.920 26.912 27.740 0.153 0.000 2.473 279 C HN 0.779 nan 8.230 nan 0.000 0.562 280 Y N 6.920 126.982 120.300 -0.397 0.000 2.919 280 Y HA 0.554 5.104 4.550 -0.001 0.000 0.341 280 Y C 0.466 176.001 175.900 -0.609 0.000 1.045 280 Y CA -0.310 57.412 58.100 -0.630 0.000 1.218 280 Y CB 0.139 37.821 38.460 -1.298 0.000 1.137 280 Y HN 0.596 nan 8.280 nan 0.000 0.577 281 M N 0.604 120.048 119.600 -0.259 0.000 2.664 281 M HA 0.700 5.180 4.480 -0.000 0.000 0.279 281 M C -0.302 175.901 176.300 -0.162 0.000 1.275 281 M CA -1.403 53.761 55.300 -0.227 0.000 0.829 281 M CB 1.685 34.138 32.600 -0.245 0.000 1.727 281 M HN 0.374 nan 8.290 nan 0.000 0.459 282 A N 0.974 123.701 122.820 -0.155 0.000 2.580 282 A HA 0.010 4.330 4.320 -0.000 0.000 0.244 282 A C 0.270 177.814 177.584 -0.067 0.000 1.045 282 A CA 0.297 52.264 52.037 -0.117 0.000 0.761 282 A CB -0.664 18.278 19.000 -0.096 0.000 0.962 282 A HN 0.971 nan 8.150 nan 0.000 0.512 283 N N 1.217 119.885 118.700 -0.052 0.000 2.453 283 N HA -0.099 4.640 4.740 -0.000 0.000 0.183 283 N C 1.333 176.838 175.510 -0.009 0.000 1.041 283 N CA 0.963 54.002 53.050 -0.018 0.000 0.900 283 N CB 0.144 38.635 38.487 0.007 0.000 0.961 283 N HN 0.735 nan 8.380 nan 0.000 0.443 284 E N 0.385 120.577 120.200 -0.013 0.000 2.435 284 E HA 0.043 4.393 4.350 -0.000 0.000 0.195 284 E C 0.035 176.636 176.600 0.001 0.000 1.029 284 E CA -0.033 56.364 56.400 -0.004 0.000 0.865 284 E CB 0.098 29.796 29.700 -0.002 0.000 0.833 284 E HN 0.385 nan 8.360 nan 0.000 0.510 285 L N 2.279 123.503 121.223 0.002 0.000 2.369 285 L HA 0.053 4.393 4.340 -0.000 0.000 0.279 285 L C -0.113 176.764 176.870 0.012 0.000 1.108 285 L CA 0.098 54.950 54.840 0.019 0.000 0.852 285 L CB 0.710 42.784 42.059 0.025 0.000 1.169 285 L HN -0.102 nan 8.230 nan 0.000 0.452 286 T N 3.692 118.247 114.554 0.003 0.000 2.918 286 T HA 0.278 4.628 4.350 -0.000 0.000 0.302 286 T C -0.074 174.512 174.700 -0.191 0.000 1.045 286 T CA -0.380 61.660 62.100 -0.099 0.000 1.114 286 T CB 1.549 70.372 68.868 -0.074 0.000 0.965 286 T HN 0.306 nan 8.240 nan 0.000 0.540 287 V N 4.223 123.918 119.914 -0.364 0.000 2.555 287 V HA 0.418 4.538 4.120 -0.000 0.000 0.302 287 V C -0.439 175.281 176.094 -0.624 0.000 1.038 287 V CA -0.837 61.235 62.300 -0.379 0.000 0.887 287 V CB 1.533 33.231 31.823 -0.209 0.000 0.991 287 V HN 0.870 nan 8.190 nan 0.000 0.434 288 H N 4.234 123.217 119.070 -0.146 0.000 2.717 288 H HA 0.582 5.138 4.556 -0.000 0.000 0.366 288 H C -0.697 174.575 175.328 -0.094 0.000 1.132 288 H CA -0.752 55.257 56.048 -0.066 0.000 1.180 288 H CB 2.768 32.524 29.762 -0.009 0.000 1.678 288 H HN 0.539 nan 8.280 nan 0.000 0.537 289 R N 1.575 122.102 120.500 0.046 0.000 2.599 289 R HA 0.525 4.865 4.340 -0.000 0.000 0.295 289 R C -1.231 175.092 176.300 0.039 0.000 0.963 289 R CA -0.355 55.732 56.100 -0.022 0.000 0.883 289 R CB 2.379 32.648 30.300 -0.053 0.000 1.171 289 R HN 0.744 nan 8.270 nan 0.000 0.450 290 T N 1.646 116.214 114.554 0.024 0.000 2.802 290 T HA 0.277 4.627 4.350 -0.000 0.000 0.311 290 T C -1.573 173.134 174.700 0.012 0.000 1.405 290 T CA -0.888 61.237 62.100 0.042 0.000 1.016 290 T CB 1.099 70.023 68.868 0.093 0.000 1.352 290 T HN 0.684 nan 8.240 nan 0.000 0.498 291 K N 2.773 123.182 120.400 0.016 0.000 2.237 291 K HA 0.361 4.681 4.320 -0.000 0.000 0.270 291 K C 1.201 177.801 176.600 0.001 0.000 1.015 291 K CA -0.737 55.553 56.287 0.004 0.000 0.949 291 K CB 0.695 33.199 32.500 0.008 0.000 0.976 291 K HN 0.345 nan 8.250 nan 0.000 0.472 292 L N 2.566 123.779 121.223 -0.016 0.000 2.010 292 L HA -0.274 4.066 4.340 -0.000 0.000 0.219 292 L C 1.637 178.508 176.870 0.001 0.000 1.077 292 L CA 2.112 56.940 54.840 -0.020 0.000 0.773 292 L CB -0.805 41.238 42.059 -0.025 0.000 0.892 292 L HN 0.899 nan 8.230 nan 0.000 0.436 293 E N -0.812 119.391 120.200 0.004 0.000 2.396 293 E HA -0.201 4.149 4.350 -0.000 0.000 0.200 293 E C 1.836 178.448 176.600 0.020 0.000 1.023 293 E CA 1.153 57.559 56.400 0.011 0.000 0.857 293 E CB -0.151 29.553 29.700 0.006 0.000 0.775 293 E HN 0.478 nan 8.360 nan 0.000 0.525 294 K N -0.764 119.652 120.400 0.028 0.000 2.374 294 K HA 0.290 4.610 4.320 -0.000 0.000 0.202 294 K C 1.595 178.238 176.600 0.071 0.000 1.040 294 K CA 0.336 56.645 56.287 0.036 0.000 1.085 294 K CB 0.540 33.056 32.500 0.027 0.000 0.873 294 K HN 0.089 nan 8.250 nan 0.000 0.539 295 A N 1.846 124.724 122.820 0.096 0.000 1.865 295 A HA -0.221 4.099 4.320 -0.000 0.000 0.217 295 A C 1.550 179.266 177.584 0.220 0.000 1.191 295 A CA 1.873 54.039 52.037 0.215 0.000 0.623 295 A CB -0.377 18.679 19.000 0.094 0.000 0.826 295 A HN 0.189 nan 8.150 nan 0.000 0.444 296 D N 0.105 120.577 120.400 0.120 0.000 2.123 296 D HA -0.109 4.531 4.640 -0.000 0.000 0.196 296 D C 2.374 178.728 176.300 0.090 0.000 0.992 296 D CA 1.757 55.820 54.000 0.104 0.000 0.833 296 D CB -0.357 40.482 40.800 0.066 0.000 0.954 296 D HN 0.465 nan 8.370 nan 0.000 0.455 297 S N 0.915 116.646 115.700 0.052 0.000 2.368 297 S HA -0.144 4.326 4.470 -0.000 0.000 0.225 297 S C 1.990 176.580 174.600 -0.016 0.000 1.030 297 S CA 0.424 58.633 58.200 0.016 0.000 0.999 297 S CB -0.388 62.815 63.200 0.005 0.000 0.844 297 S HN 0.165 nan 8.310 nan 0.000 0.459 298 L N 0.767 121.979 121.223 -0.019 0.000 2.012 298 L HA -0.091 4.249 4.340 -0.000 0.000 0.210 298 L C 2.109 178.861 176.870 -0.197 0.000 1.073 298 L CA 1.780 56.556 54.840 -0.107 0.000 0.748 298 L CB -0.920 41.080 42.059 -0.098 0.000 0.891 298 L HN 0.312 nan 8.230 nan 0.000 0.431 299 Y N -0.135 119.979 120.300 -0.311 0.000 2.352 299 Y HA -0.078 4.472 4.550 -0.000 0.000 0.292 299 Y C 2.301 178.077 175.900 -0.208 0.000 1.136 299 Y CA 1.248 59.132 58.100 -0.361 0.000 1.227 299 Y CB -0.302 38.008 38.460 -0.249 0.000 0.991 299 Y HN 0.298 nan 8.280 nan 0.000 0.545 300 A N -0.237 122.544 122.820 -0.065 0.000 1.970 300 A HA -0.118 4.202 4.320 -0.000 0.000 0.216 300 A C 1.778 179.270 177.584 -0.154 0.000 1.170 300 A CA 1.661 53.644 52.037 -0.090 0.000 0.645 300 A CB -0.545 18.447 19.000 -0.015 0.000 0.816 300 A HN 0.647 nan 8.150 nan 0.000 0.447 301 N N -1.310 117.295 118.700 -0.158 0.000 2.356 301 N HA 0.007 4.747 4.740 -0.000 0.000 0.178 301 N C 1.000 176.386 175.510 -0.208 0.000 1.075 301 N CA 0.268 53.224 53.050 -0.156 0.000 0.889 301 N CB 0.250 38.669 38.487 -0.113 0.000 0.999 301 N HN 0.237 nan 8.380 nan 0.000 0.464 302 Q N 0.455 120.082 119.800 -0.287 0.000 2.217 302 Q HA 0.185 4.525 4.340 -0.000 0.000 0.217 302 Q C -0.325 175.422 176.000 -0.422 0.000 0.844 302 Q CA -0.246 55.360 55.803 -0.330 0.000 0.957 302 Q CB 0.512 29.043 28.738 -0.344 0.000 1.127 302 Q HN 0.249 nan 8.270 nan 0.000 0.503 303 L N 0.830 121.736 121.223 -0.528 0.000 2.462 303 L HA 0.340 4.679 4.340 -0.000 0.000 0.272 303 L C 1.123 177.737 176.870 -0.427 0.000 1.166 303 L CA 1.833 56.298 54.840 -0.625 0.000 0.880 303 L CB 0.367 41.913 42.059 -0.855 0.000 1.142 303 L HN 0.443 nan 8.230 nan 0.000 0.473 304 G N 2.688 111.247 108.800 -0.402 0.000 2.258 304 G HA2 -0.271 3.688 3.960 -0.000 0.000 0.233 304 G HA3 -0.271 3.688 3.960 -0.000 0.000 0.233 304 G C 0.731 175.484 174.900 -0.244 0.000 1.006 304 G CA 0.470 45.377 45.100 -0.322 0.000 0.620 304 G HN 0.606 nan 8.290 nan 0.000 0.511 305 E N -0.814 119.238 120.200 -0.247 0.000 2.933 305 E HA 0.615 4.964 4.350 -0.000 0.000 0.301 305 E C 2.044 178.522 176.600 -0.203 0.000 0.836 305 E CA 0.181 56.465 56.400 -0.194 0.000 1.213 305 E CB -0.288 29.305 29.700 -0.179 0.000 2.349 305 E HN 0.256 nan 8.360 nan 0.000 0.558 306 L N 0.672 121.748 121.223 -0.244 0.000 2.017 306 L HA 0.016 4.356 4.340 -0.000 0.000 0.208 306 L C 0.189 176.807 176.870 -0.419 0.000 1.073 306 L CA 1.339 56.002 54.840 -0.295 0.000 0.745 306 L CB -0.101 41.746 42.059 -0.353 0.000 0.894 306 L HN 0.127 nan 8.230 nan 0.000 0.432 307 L N 0.864 121.807 121.223 -0.467 0.000 2.404 307 L HA 0.344 4.684 4.340 -0.000 0.000 0.277 307 L C 0.064 176.750 176.870 -0.306 0.000 1.184 307 L CA 0.409 54.988 54.840 -0.434 0.000 1.013 307 L CB -0.966 40.775 42.059 -0.530 0.000 1.318 307 L HN 0.362 nan 8.230 nan 0.000 0.435 308 S N 4.706 120.299 115.700 -0.178 0.000 2.537 308 S HA 0.771 5.241 4.470 -0.000 0.000 0.271 308 S C -2.962 171.603 174.600 -0.059 0.000 1.148 308 S CA -1.044 57.058 58.200 -0.163 0.000 0.868 308 S CB 2.158 65.260 63.200 -0.163 0.000 1.115 308 S HN 0.244 nan 8.310 nan 0.000 0.461 309 P HA 0.311 nan 4.420 nan 0.000 0.270 309 P C -2.739 174.389 177.300 -0.287 0.000 1.223 309 P CA -1.149 61.875 63.100 -0.126 0.000 0.785 309 P CB -0.557 31.141 31.700 -0.004 0.000 0.923 310 P HA 0.022 nan 4.420 nan 0.000 0.275 310 P C 0.006 176.956 177.300 -0.584 0.000 1.228 310 P CA 0.008 62.714 63.100 -0.657 0.000 0.786 310 P CB 0.501 31.525 31.700 -1.126 0.000 0.927 311 S N 1.511 116.920 115.700 -0.484 0.000 2.593 311 S HA 0.117 4.587 4.470 -0.000 0.000 0.269 311 S C 1.400 175.799 174.600 -0.335 0.000 1.334 311 S CA -0.517 57.522 58.200 -0.269 0.000 1.015 311 S CB 0.812 63.987 63.200 -0.043 0.000 0.912 311 S HN 0.493 nan 8.310 nan 0.000 0.541 312 K N 0.850 121.127 120.400 -0.204 0.000 2.173 312 K HA -0.232 4.087 4.320 -0.000 0.000 0.207 312 K C 2.174 178.713 176.600 -0.102 0.000 1.046 312 K CA 1.588 57.776 56.287 -0.166 0.000 0.929 312 K CB -0.220 32.210 32.500 -0.116 0.000 0.720 312 K HN 0.592 nan 8.250 nan 0.000 0.453 313 R N 0.117 120.603 120.500 -0.023 0.000 2.091 313 R HA -0.181 4.158 4.340 -0.000 0.000 0.238 313 R C 1.511 177.896 176.300 0.141 0.000 1.136 313 R CA 2.132 58.276 56.100 0.074 0.000 0.959 313 R CB -0.385 29.997 30.300 0.136 0.000 0.856 313 R HN 0.651 nan 8.270 nan 0.000 0.437 314 Y N -3.750 116.558 120.300 0.014 0.000 2.660 314 Y HA 0.602 5.152 4.550 -0.000 0.000 0.254 314 Y C 1.043 176.985 175.900 0.070 0.000 1.176 314 Y CA -0.156 57.974 58.100 0.050 0.000 1.195 314 Y CB -0.231 38.275 38.460 0.076 0.000 1.190 314 Y HN 0.023 nan 8.280 nan 0.000 0.535 315 A N 1.085 123.741 122.820 -0.273 0.000 2.239 315 A HA 0.442 4.762 4.320 -0.000 0.000 0.209 315 A C 1.542 179.081 177.584 -0.075 0.000 1.171 315 A CA 0.766 52.641 52.037 -0.270 0.000 0.768 315 A CB -0.630 18.165 19.000 -0.342 0.000 0.790 315 A HN 0.667 nan 8.150 nan 0.000 0.478 316 A N -0.425 122.397 122.820 0.002 0.000 2.985 316 A HA 0.542 4.861 4.320 -0.000 0.000 0.303 316 A C 0.533 178.168 177.584 0.086 0.000 1.048 316 A CA 0.406 52.462 52.037 0.032 0.000 1.016 316 A CB 0.073 19.077 19.000 0.006 0.000 1.118 316 A HN 0.331 nan 8.150 nan 0.000 0.529 317 E N -1.089 119.199 120.200 0.146 0.000 2.371 317 E HA -0.001 4.349 4.350 -0.000 0.000 0.174 317 E C -1.105 175.623 176.600 0.214 0.000 0.913 317 E CA -0.269 56.228 56.400 0.162 0.000 1.371 317 E CB -0.349 29.456 29.700 0.175 0.000 1.791 317 E HN 0.317 nan 8.360 nan 0.000 0.765 318 F N 5.031 125.043 119.950 0.103 0.000 2.484 318 F HA 0.388 4.915 4.527 -0.001 0.000 0.360 318 F C -1.820 174.032 175.800 0.086 0.000 1.101 318 F CA -1.681 56.393 58.000 0.123 0.000 1.251 318 F CB 0.558 39.584 39.000 0.044 0.000 1.132 318 F HN -0.144 nan 8.300 nan 0.000 0.570 319 P HA 0.139 nan 4.420 nan 0.000 0.269 319 P C -2.740 174.436 177.300 -0.207 0.000 1.209 319 P CA -0.960 61.928 63.100 -0.355 0.000 0.776 319 P CB -0.081 31.316 31.700 -0.506 0.000 0.876 320 P HA 0.118 nan 4.420 nan 0.000 0.269 320 P C -0.418 176.898 177.300 0.026 0.000 1.215 320 P CA -0.120 63.017 63.100 0.061 0.000 0.780 320 P CB 0.245 31.974 31.700 0.049 0.000 0.898 321 L N 2.840 124.114 121.223 0.084 0.000 2.290 321 L HA 0.177 4.517 4.340 -0.000 0.000 0.284 321 L C -0.243 176.678 176.870 0.086 0.000 1.078 321 L CA -0.037 54.846 54.840 0.072 0.000 0.815 321 L CB 0.843 42.912 42.059 0.017 0.000 1.162 321 L HN 0.099 nan 8.230 nan 0.000 0.435 322 V N 6.652 126.600 119.914 0.056 0.000 2.364 322 V HA 0.377 4.497 4.120 -0.000 0.000 0.272 322 V C -1.922 174.157 176.094 -0.026 0.000 1.036 322 V CA -1.451 60.861 62.300 0.022 0.000 0.880 322 V CB 1.201 33.017 31.823 -0.012 0.000 0.991 322 V HN 0.672 nan 8.190 nan 0.000 0.460 323 P HA 0.400 nan 4.420 nan 0.000 0.278 323 P C -0.783 176.382 177.300 -0.225 0.000 1.238 323 P CA -0.612 62.262 63.100 -0.377 0.000 0.794 323 P CB 1.363 32.846 31.700 -0.363 0.000 0.955 324 R N 1.171 121.522 120.500 -0.248 0.000 2.535 324 R HA 0.394 4.734 4.340 -0.000 0.000 0.274 324 R C -1.038 175.191 176.300 -0.118 0.000 1.090 324 R CA -0.452 55.567 56.100 -0.134 0.000 0.930 324 R CB 1.545 31.790 30.300 -0.092 0.000 1.223 324 R HN 0.392 nan 8.270 nan 0.000 0.441 325 S N 3.486 119.142 115.700 -0.074 0.000 2.562 325 S HA 0.525 4.995 4.470 -0.000 0.000 0.275 325 S C -1.064 173.525 174.600 -0.020 0.000 1.281 325 S CA -0.456 57.718 58.200 -0.044 0.000 1.045 325 S CB 1.002 64.184 63.200 -0.030 0.000 0.962 325 S HN 0.311 nan 8.310 nan 0.000 0.503 326 L N 2.797 124.021 121.223 0.002 0.000 2.439 326 L HA 0.440 4.780 4.340 -0.000 0.000 0.270 326 L C -0.468 176.428 176.870 0.044 0.000 0.972 326 L CA -0.237 54.614 54.840 0.019 0.000 0.836 326 L CB 1.681 43.749 42.059 0.014 0.000 1.255 326 L HN 0.568 nan 8.230 nan 0.000 0.404 327 S N 2.690 118.413 115.700 0.038 0.000 2.448 327 S HA 0.468 4.938 4.470 -0.000 0.000 0.320 327 S C -0.038 174.591 174.600 0.049 0.000 1.071 327 S CA -0.544 57.684 58.200 0.047 0.000 1.113 327 S CB 1.200 64.418 63.200 0.031 0.000 0.972 327 S HN 0.264 nan 8.310 nan 0.000 0.465 328 V N 5.485 125.440 119.914 0.067 0.000 2.352 328 V HA 0.127 4.246 4.120 -0.000 0.000 0.253 328 V C 1.021 177.138 176.094 0.040 0.000 1.083 328 V CA 0.097 62.430 62.300 0.054 0.000 0.993 328 V CB -0.151 31.714 31.823 0.070 0.000 1.111 328 V HN 0.822 nan 8.190 nan 0.000 0.490 329 K N 2.239 122.655 120.400 0.027 0.000 2.262 329 K HA 0.156 4.475 4.320 -0.000 0.000 0.200 329 K C 0.612 177.219 176.600 0.012 0.000 1.049 329 K CA 0.401 56.700 56.287 0.019 0.000 0.979 329 K CB 0.536 33.046 32.500 0.015 0.000 0.773 329 K HN 0.660 nan 8.250 nan 0.000 0.474 330 E N 1.572 121.777 120.200 0.008 0.000 2.254 330 E HA 0.174 4.524 4.350 -0.000 0.000 0.261 330 E C -0.350 176.248 176.600 -0.005 0.000 1.051 330 E CA -0.725 55.676 56.400 0.001 0.000 0.902 330 E CB 1.239 30.939 29.700 -0.001 0.000 1.168 330 E HN 0.131 nan 8.360 nan 0.000 0.423 331 R N 0.077 120.571 120.500 -0.009 0.000 2.573 331 R HA 0.322 4.661 4.340 -0.000 0.000 0.272 331 R C -0.506 175.783 176.300 -0.019 0.000 1.009 331 R CA -0.720 55.371 56.100 -0.016 0.000 1.059 331 R CB 0.798 31.090 30.300 -0.014 0.000 1.112 331 R HN 0.309 nan 8.270 nan 0.000 0.517 332 K N 0.877 121.263 120.400 -0.022 0.000 4.361 332 K HA -0.158 4.162 4.320 -0.000 0.000 0.294 332 K C -0.877 175.704 176.600 -0.032 0.000 0.970 332 K CA 1.349 57.624 56.287 -0.020 0.000 0.913 332 K CB -1.536 30.952 32.500 -0.019 0.000 1.583 332 K HN 1.019 nan 8.250 nan 0.000 0.438 333 T N -1.828 112.711 114.554 -0.026 0.000 2.924 333 T HA 0.567 4.917 4.350 -0.000 0.000 0.291 333 T C -0.549 174.131 174.700 -0.034 0.000 1.045 333 T CA -1.053 61.021 62.100 -0.043 0.000 1.015 333 T CB 2.499 71.353 68.868 -0.023 0.000 1.103 333 T HN 0.060 nan 8.240 nan 0.000 0.496 334 D N 1.127 121.458 120.400 -0.115 0.000 2.278 334 D HA 0.455 5.095 4.640 -0.000 0.000 0.245 334 D C -0.448 175.781 176.300 -0.119 0.000 1.052 334 D CA -0.429 53.500 54.000 -0.119 0.000 0.834 334 D CB 1.612 42.128 40.800 -0.474 0.000 1.194 334 D HN 0.562 nan 8.370 nan 0.000 0.481 335 I N 2.361 122.946 120.570 0.025 0.000 2.287 335 I HA 0.124 4.294 4.170 -0.000 0.000 0.290 335 I C -0.175 175.871 176.117 -0.118 0.000 1.069 335 I CA -0.671 60.586 61.300 -0.072 0.000 1.237 335 I CB 0.936 38.991 38.000 0.092 0.000 1.418 335 I HN -0.050 nan 8.210 nan 0.000 0.481 336 V N 7.105 126.745 119.914 -0.456 0.000 2.408 336 V HA 0.191 4.311 4.120 -0.000 0.000 0.267 336 V C -0.170 175.667 176.094 -0.429 0.000 1.047 336 V CA -0.183 61.853 62.300 -0.439 0.000 0.937 336 V CB 0.318 31.589 31.823 -0.920 0.000 0.999 336 V HN 0.377 nan 8.190 nan 0.000 0.472 337 F N 2.666 122.561 119.950 -0.092 0.000 2.303 337 F HA 0.327 4.854 4.527 -0.000 0.000 0.368 337 F C 1.197 177.033 175.800 0.060 0.000 1.105 337 F CA -0.281 57.696 58.000 -0.038 0.000 1.153 337 F CB 0.986 39.917 39.000 -0.114 0.000 1.362 337 F HN 0.451 nan 8.300 nan 0.000 0.511 338 S N 2.108 117.947 115.700 0.231 0.000 2.593 338 S HA 0.253 4.722 4.470 -0.000 0.000 0.300 338 S C 1.238 176.007 174.600 0.282 0.000 1.267 338 S CA 0.939 59.309 58.200 0.284 0.000 1.065 338 S CB 0.302 63.677 63.200 0.290 0.000 0.807 338 S HN 1.125 nan 8.310 nan 0.000 0.499 339 G N 1.723 110.701 108.800 0.296 0.000 2.225 339 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.254 339 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.254 339 G C 0.438 175.453 174.900 0.191 0.000 0.988 339 G CA 0.395 45.645 45.100 0.251 0.000 0.625 339 G HN 0.563 nan 8.290 nan 0.000 0.527 340 L N -0.559 120.776 121.223 0.186 0.000 2.526 340 L HA 0.663 5.003 4.340 -0.000 0.000 0.210 340 L C 1.918 178.811 176.870 0.038 0.000 1.048 340 L CA 2.493 57.372 54.840 0.065 0.000 0.852 340 L CB 0.004 42.056 42.059 -0.011 0.000 1.128 340 L HN 1.292 nan 8.230 nan 0.000 0.482 341 G N -1.834 107.083 108.800 0.194 0.000 2.272 341 G HA2 0.119 4.079 3.960 -0.000 0.000 0.068 341 G HA3 0.119 4.079 3.960 -0.000 0.000 0.068 341 G C -1.843 173.303 174.900 0.410 0.000 1.073 341 G CA -0.092 45.161 45.100 0.254 0.000 1.154 341 G HN 0.257 nan 8.290 nan 0.000 0.429 342 W N -1.187 120.175 121.300 0.103 0.000 3.064 342 W HA 0.673 5.332 4.660 -0.001 0.000 0.328 342 W C -1.286 175.330 176.519 0.162 0.000 1.210 342 W CA -0.718 56.686 57.345 0.100 0.000 1.178 342 W CB 0.679 30.121 29.460 -0.030 0.000 1.416 342 W HN 1.409 nan 8.180 nan 0.000 0.568 343 V N 0.874 121.049 119.914 0.436 0.000 2.540 343 V HA 0.830 4.950 4.120 -0.000 0.000 0.302 343 V C -0.799 175.583 176.094 0.480 0.000 1.035 343 V CA -0.352 62.177 62.300 0.382 0.000 0.873 343 V CB 1.557 33.572 31.823 0.321 0.000 0.992 343 V HN 0.719 nan 8.190 nan 0.000 0.428 344 T N 5.634 120.479 114.554 0.485 0.000 2.799 344 T HA 0.369 4.718 4.350 -0.000 0.000 0.286 344 T C -0.381 174.419 174.700 0.167 0.000 0.973 344 T CA -0.119 62.194 62.100 0.356 0.000 1.035 344 T CB 0.886 70.023 68.868 0.449 0.000 0.932 344 T HN 1.017 nan 8.240 nan 0.000 0.469 345 C N 4.952 124.279 119.300 0.045 0.000 2.294 345 C HA 0.405 4.865 4.460 -0.000 0.000 0.319 345 C C 1.245 176.170 174.990 -0.109 0.000 1.164 345 C CA -0.860 58.056 59.018 -0.170 0.000 1.497 345 C CB -1.270 26.371 27.740 -0.165 0.000 2.061 345 C HN 0.909 nan 8.230 nan 0.000 0.438 346 N N 3.306 121.939 118.700 -0.112 0.000 2.471 346 N HA 0.173 4.913 4.740 -0.000 0.000 0.205 346 N C -0.718 174.751 175.510 -0.069 0.000 1.251 346 N CA 0.675 53.688 53.050 -0.061 0.000 0.843 346 N CB -0.162 38.304 38.487 -0.034 0.000 1.044 346 N HN 0.741 nan 8.380 nan 0.000 0.461 347 D N -0.939 119.406 120.400 -0.091 0.000 2.769 347 D HA 0.227 4.867 4.640 -0.000 0.000 0.219 347 D C -2.716 173.552 176.300 -0.053 0.000 1.245 347 D CA -0.894 53.067 54.000 -0.065 0.000 0.801 347 D CB 2.591 43.347 40.800 -0.072 0.000 1.598 347 D HN -0.015 nan 8.370 nan 0.000 0.485 348 P HA 0.361 nan 4.420 nan 0.000 0.277 348 P C 0.607 177.916 177.300 0.016 0.000 1.271 348 P CA 0.172 63.270 63.100 -0.003 0.000 0.795 348 P CB 1.008 32.709 31.700 0.002 0.000 1.101 349 G N -1.352 107.470 108.800 0.036 0.000 2.176 349 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.232 349 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.232 349 G C 0.336 175.301 174.900 0.108 0.000 0.986 349 G CA 0.090 45.225 45.100 0.058 0.000 0.643 349 G HN 0.843 nan 8.290 nan 0.000 0.522 350 A N -0.283 122.620 122.820 0.138 0.000 2.401 350 A HA 0.721 5.040 4.320 -0.000 0.000 0.259 350 A C 0.229 177.952 177.584 0.230 0.000 1.103 350 A CA 0.588 52.792 52.037 0.278 0.000 0.789 350 A CB 0.923 20.096 19.000 0.289 0.000 1.035 350 A HN 0.799 nan 8.150 nan 0.000 0.491 351 Q N 1.381 121.330 119.800 0.248 0.000 2.333 351 Q HA 0.707 5.047 4.340 -0.000 0.000 0.268 351 Q C -1.395 174.710 176.000 0.174 0.000 1.007 351 Q CA -0.086 55.801 55.803 0.139 0.000 0.810 351 Q CB 0.977 29.747 28.738 0.053 0.000 1.264 351 Q HN 0.646 nan 8.270 nan 0.000 0.452 352 L N 1.911 123.217 121.223 0.140 0.000 2.341 352 L HA 0.850 5.190 4.340 -0.000 0.000 0.254 352 L C -0.936 175.965 176.870 0.052 0.000 1.040 352 L CA -1.433 53.486 54.840 0.132 0.000 0.837 352 L CB 2.304 44.464 42.059 0.167 0.000 1.425 352 L HN 0.260 nan 8.230 nan 0.000 0.414 353 V N 1.577 121.515 119.914 0.040 0.000 2.488 353 V HA 0.443 4.563 4.120 -0.000 0.000 0.293 353 V C -0.439 175.649 176.094 -0.010 0.000 1.027 353 V CA -0.636 61.640 62.300 -0.040 0.000 0.862 353 V CB 2.080 33.868 31.823 -0.057 0.000 1.008 353 V HN 0.512 nan 8.190 nan 0.000 0.428 354 V N 1.749 121.624 119.914 -0.064 0.000 2.547 354 V HA 0.708 4.828 4.120 -0.000 0.000 0.299 354 V C -0.465 175.607 176.094 -0.037 0.000 1.040 354 V CA -0.417 61.929 62.300 0.076 0.000 0.913 354 V CB 1.718 33.520 31.823 -0.035 0.000 0.992 354 V HN 0.877 nan 8.190 nan 0.000 0.449 355 H N 2.723 121.870 119.070 0.129 0.000 2.637 355 H HA 0.889 5.445 4.556 -0.000 0.000 0.363 355 H C -0.213 175.213 175.328 0.163 0.000 1.131 355 H CA -0.254 55.842 56.048 0.080 0.000 1.183 355 H CB 2.315 32.076 29.762 -0.002 0.000 1.637 355 H HN 1.146 nan 8.280 nan 0.000 0.531 356 A N 3.211 126.160 122.820 0.216 0.000 2.601 356 A HA 0.504 4.823 4.320 -0.000 0.000 0.291 356 A C -3.058 174.549 177.584 0.039 0.000 1.075 356 A CA -1.593 50.551 52.037 0.178 0.000 0.671 356 A CB 1.305 20.426 19.000 0.202 0.000 1.277 356 A HN 0.338 nan 8.150 nan 0.000 0.417 357 P HA 0.126 nan 4.420 nan 0.000 0.268 357 P C -0.618 176.539 177.300 -0.237 0.000 1.208 357 P CA -0.110 62.797 63.100 -0.320 0.000 0.777 357 P CB 0.403 31.600 31.700 -0.838 0.000 0.875 358 K N 1.622 121.896 120.400 -0.210 0.000 2.447 358 K HA 0.224 4.544 4.320 -0.000 0.000 0.281 358 K C 1.126 177.677 176.600 -0.082 0.000 1.031 358 K CA 0.977 57.205 56.287 -0.098 0.000 1.019 358 K CB -0.730 31.744 32.500 -0.044 0.000 0.918 358 K HN 0.741 nan 8.250 nan 0.000 0.476 359 G N 2.332 111.074 108.800 -0.096 0.000 2.397 359 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.211 359 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.211 359 G C -0.089 174.647 174.900 -0.273 0.000 1.077 359 G CA -0.068 44.869 45.100 -0.271 0.000 0.649 359 G HN 0.821 nan 8.290 nan 0.000 0.511 360 V N 2.341 122.218 119.914 -0.062 0.000 2.439 360 V HA 0.572 4.692 4.120 -0.000 0.000 0.271 360 V C -0.046 176.091 176.094 0.071 0.000 1.040 360 V CA -0.059 62.275 62.300 0.057 0.000 1.002 360 V CB 1.162 33.078 31.823 0.153 0.000 1.000 360 V HN 0.328 nan 8.190 nan 0.000 0.477 361 D N 4.920 125.395 120.400 0.125 0.000 2.390 361 D HA 0.362 5.001 4.640 -0.000 0.000 0.249 361 D C -0.501 175.927 176.300 0.213 0.000 1.144 361 D CA 0.316 54.429 54.000 0.189 0.000 0.880 361 D CB 1.438 42.390 40.800 0.253 0.000 1.182 361 D HN 0.519 nan 8.370 nan 0.000 0.451 362 V N 5.546 125.529 119.914 0.115 0.000 2.483 362 V HA 0.627 4.747 4.120 -0.000 0.000 0.297 362 V C -0.272 175.823 176.094 0.002 0.000 1.027 362 V CA -0.687 61.521 62.300 -0.154 0.000 0.855 362 V CB 0.670 32.264 31.823 -0.383 0.000 0.995 362 V HN 0.506 nan 8.190 nan 0.000 0.424 363 F N 3.778 123.621 119.950 -0.178 0.000 2.985 363 F HA 0.775 5.301 4.527 -0.001 0.000 0.322 363 F C -1.199 174.538 175.800 -0.105 0.000 1.187 363 F CA -1.345 56.588 58.000 -0.112 0.000 0.910 363 F CB 1.697 40.664 39.000 -0.054 0.000 1.411 363 F HN 0.457 nan 8.300 nan 0.000 0.492 364 I N 2.000 122.640 120.570 0.117 0.000 2.530 364 I HA 0.772 4.942 4.170 -0.000 0.000 0.297 364 I C -1.364 174.828 176.117 0.124 0.000 1.011 364 I CA -0.767 60.529 61.300 -0.007 0.000 1.107 364 I CB 2.214 40.218 38.000 0.006 0.000 1.285 364 I HN 1.026 nan 8.210 nan 0.000 0.436 365 R N 4.283 124.761 120.500 -0.037 0.000 2.799 365 R HA 0.480 4.820 4.340 -0.000 0.000 0.270 365 R C -1.406 174.827 176.300 -0.112 0.000 1.010 365 R CA -0.971 55.119 56.100 -0.016 0.000 0.916 365 R CB 1.354 31.585 30.300 -0.114 0.000 1.228 365 R HN 0.667 nan 8.270 nan 0.000 0.469 366 Q N 1.185 120.943 119.800 -0.072 0.000 2.337 366 Q HA 0.091 4.431 4.340 -0.000 0.000 0.270 366 Q C -0.096 175.795 176.000 -0.182 0.000 1.002 366 Q CA 0.118 55.870 55.803 -0.085 0.000 0.888 366 Q CB 1.156 29.872 28.738 -0.037 0.000 1.222 366 Q HN 0.551 nan 8.270 nan 0.000 0.400 367 S N 1.747 117.347 115.700 -0.167 0.000 2.558 367 S HA -0.011 4.459 4.470 -0.000 0.000 0.287 367 S C 0.835 175.277 174.600 -0.264 0.000 1.321 367 S CA -0.187 57.873 58.200 -0.233 0.000 1.048 367 S CB 0.312 63.441 63.200 -0.119 0.000 0.844 367 S HN 0.589 nan 8.310 nan 0.000 0.512 368 L N 3.934 124.917 121.223 -0.401 0.000 2.592 368 L HA 0.248 4.587 4.340 -0.000 0.000 0.227 368 L C 0.292 177.050 176.870 -0.186 0.000 1.127 368 L CA -0.107 54.531 54.840 -0.338 0.000 0.884 368 L CB -0.159 41.566 42.059 -0.558 0.000 1.065 368 L HN 0.518 nan 8.230 nan 0.000 0.457 369 I N 0.000 120.484 120.570 -0.144 0.000 2.984 369 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 369 I CA 0.000 61.271 61.300 -0.049 0.000 1.566 369 I CB 0.000 37.998 38.000 -0.003 0.000 1.214 369 I HN 0.000 nan 8.210 nan 0.000 0.494