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 1jao_1_A DATA FIRST_RESID 85 DATA SEQUENCE NPKWERTNLT YRIRNYTPQL SEAEVERAIK DAFELWSVAS PLIFTRISQG DATA SEQUENCE EADINIAFYQ RDHGDNSPFD GPNGILAHAF QPGQGIGGDA HFDAEETWTN DATA SEQUENCE TSANYNLFLV AAHEFGHSLG LAHSSDPGAL MYPNYAFRET SNYSLPQDDI DATA SEQUENCE DGIQAIYG 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 85 N HA 0.000 nan 4.740 nan 0.000 0.220 85 N C 0.000 175.441 175.510 -0.116 0.000 1.280 85 N CA 0.000 52.993 53.050 -0.094 0.000 0.885 85 N CB 0.000 38.428 38.487 -0.098 0.000 1.341 86 P HA 0.353 nan 4.420 nan 0.000 0.285 86 P C -2.115 175.066 177.300 -0.199 0.000 1.259 86 P CA -0.574 62.428 63.100 -0.164 0.000 0.794 86 P CB 0.923 32.521 31.700 -0.170 0.000 0.940 87 K N -1.411 118.858 120.400 -0.219 0.000 2.555 87 K HA 0.259 nan 4.320 nan 0.000 0.279 87 K C -1.424 175.104 176.600 -0.121 0.000 0.986 87 K CA -1.541 54.645 56.287 -0.167 0.000 0.880 87 K CB 2.817 35.202 32.500 -0.191 0.000 1.474 87 K HN -0.129 7.995 8.250 -0.210 0.000 0.433 88 W N 1.079 122.516 121.300 0.229 0.000 2.287 88 W HA 0.019 nan 4.660 nan 0.000 0.313 88 W C 0.302 176.927 176.519 0.176 0.000 1.267 88 W CA 0.016 57.469 57.345 0.181 0.000 1.201 88 W CB 0.549 30.108 29.460 0.165 0.000 1.196 88 W HN -0.049 8.467 8.180 0.560 0.000 0.536 89 E N 0.052 120.453 120.200 0.335 0.000 2.478 89 E HA -0.106 nan 4.350 nan 0.000 0.194 89 E C -0.456 176.253 176.600 0.182 0.000 1.045 89 E CA 0.012 56.538 56.400 0.209 0.000 0.868 89 E CB 0.177 29.955 29.700 0.130 0.000 0.885 89 E HN 0.189 8.753 8.360 0.340 0.000 0.505 90 R N -1.513 119.111 120.500 0.207 0.000 2.720 90 R HA 0.157 nan 4.340 nan 0.000 0.272 90 R C -0.075 176.217 176.300 -0.013 0.000 0.991 90 R CA -0.513 55.631 56.100 0.072 0.000 1.010 90 R CB 1.569 31.890 30.300 0.036 0.000 1.141 90 R HN -0.586 7.832 8.270 0.332 0.051 0.494 91 T N -2.025 112.469 114.554 -0.099 0.000 2.990 91 T HA 0.093 nan 4.350 nan 0.000 0.250 91 T C -0.591 173.911 174.700 -0.330 0.000 1.041 91 T CA 0.330 62.307 62.100 -0.205 0.000 1.010 91 T CB 0.831 69.614 68.868 -0.143 0.000 1.003 91 T HN 0.162 8.356 8.240 -0.077 0.000 0.499 92 N N 0.321 118.856 118.700 -0.274 0.000 2.437 92 N HA 0.647 nan 4.740 nan 0.000 0.259 92 N C -2.329 172.972 175.510 -0.349 0.000 0.983 92 N CA -0.747 52.114 53.050 -0.315 0.000 0.937 92 N CB 1.379 39.745 38.487 -0.202 0.000 1.122 92 N HN -0.390 7.872 8.380 -0.196 0.000 0.499 93 L N 4.923 125.862 121.223 -0.473 0.000 2.362 93 L HA 0.665 nan 4.340 nan 0.000 0.271 93 L C -1.139 175.567 176.870 -0.272 0.000 1.002 93 L CA -1.539 53.036 54.840 -0.441 0.000 0.818 93 L CB 3.873 45.549 42.059 -0.639 0.000 1.298 93 L HN 0.647 8.517 8.230 -0.600 0.000 0.420 94 T N -1.142 113.292 114.554 -0.200 0.000 2.943 94 T HA 0.860 nan 4.350 nan 0.000 0.284 94 T C -1.243 173.438 174.700 -0.033 0.000 1.015 94 T CA -2.497 59.523 62.100 -0.132 0.000 1.042 94 T CB 1.682 70.472 68.868 -0.131 0.000 1.055 94 T HN 0.119 8.496 8.240 -0.221 -0.270 0.500 95 Y N -2.791 117.411 120.300 -0.163 0.000 2.588 95 Y HA 0.911 nan 4.550 nan 0.000 0.343 95 Y C -3.064 172.821 175.900 -0.025 0.000 1.065 95 Y CA -2.457 55.583 58.100 -0.100 0.000 1.038 95 Y CB 3.186 41.536 38.460 -0.184 0.000 1.297 95 Y HN 0.703 8.784 8.280 -0.331 0.000 0.467 96 R N 0.241 120.860 120.500 0.200 0.000 2.564 96 R HA 0.486 nan 4.340 nan 0.000 0.284 96 R C -2.239 174.166 176.300 0.175 0.000 1.031 96 R CA -1.281 54.879 56.100 0.100 0.000 0.904 96 R CB 4.456 34.790 30.300 0.057 0.000 1.199 96 R HN 0.350 8.801 8.270 0.302 0.000 0.443 97 I N 7.916 128.560 120.570 0.125 0.000 2.281 97 I HA 0.075 nan 4.170 nan 0.000 0.293 97 I C -0.454 175.622 176.117 -0.068 0.000 1.085 97 I CA 0.012 61.320 61.300 0.014 0.000 1.257 97 I CB -0.765 37.186 38.000 -0.082 0.000 1.430 97 I HN 0.734 9.003 8.210 0.098 0.000 0.489 98 R N 6.209 126.694 120.500 -0.024 0.000 2.081 98 R HA -0.306 nan 4.340 nan 0.000 0.235 98 R C 0.199 176.482 176.300 -0.028 0.000 1.131 98 R CA 2.522 58.624 56.100 0.003 0.000 0.960 98 R CB 0.352 30.680 30.300 0.047 0.000 0.856 98 R HN 0.777 9.053 8.270 0.011 0.000 0.436 99 N N -4.268 114.358 118.700 -0.125 0.000 2.972 99 N HA 0.137 nan 4.740 nan 0.000 0.262 99 N C -2.253 173.056 175.510 -0.335 0.000 1.478 99 N CA -0.939 52.060 53.050 -0.085 0.000 0.841 99 N CB 1.310 39.816 38.487 0.031 0.000 1.512 99 N HN -0.768 7.520 8.380 -0.154 0.000 0.548 100 Y N -4.373 115.892 120.300 -0.058 0.000 2.633 100 Y HA 0.081 nan 4.550 nan 0.000 0.339 100 Y C -0.918 174.648 175.900 -0.556 0.000 1.045 100 Y CA -0.912 57.013 58.100 -0.292 0.000 1.098 100 Y CB 2.771 41.123 38.460 -0.180 0.000 1.296 100 Y HN 0.048 8.404 8.280 0.126 0.000 0.494 101 T N 1.247 115.387 114.554 -0.690 0.000 2.794 101 T HA 0.477 nan 4.350 nan 0.000 0.280 101 T C -0.176 174.402 174.700 -0.203 0.000 0.987 101 T CA -3.925 57.834 62.100 -0.568 0.000 0.993 101 T CB 0.142 68.534 68.868 -0.792 0.000 0.939 101 T HN 0.193 8.073 8.240 -0.600 0.000 0.449 102 P HA 0.007 nan 4.420 nan 0.000 0.226 102 P C -0.132 177.152 177.300 -0.026 0.000 1.153 102 P CA 1.582 64.658 63.100 -0.041 0.000 0.777 102 P CB 0.159 31.850 31.700 -0.014 0.000 0.794 103 Q N -3.307 116.486 119.800 -0.011 0.000 2.224 103 Q HA -0.201 nan 4.340 nan 0.000 0.203 103 Q C 0.140 176.149 176.000 0.014 0.000 0.970 103 Q CA 1.359 57.174 55.803 0.019 0.000 0.865 103 Q CB 0.527 29.310 28.738 0.074 0.000 0.922 103 Q HN -0.187 8.012 8.270 -0.018 0.060 0.445 104 L N -1.483 119.736 121.223 -0.006 0.000 2.303 104 L HA 0.419 nan 4.340 nan 0.000 0.266 104 L C -0.693 176.161 176.870 -0.028 0.000 1.011 104 L CA -1.726 53.112 54.840 -0.004 0.000 0.818 104 L CB 2.869 44.929 42.059 0.001 0.000 1.326 104 L HN -0.718 7.460 8.230 -0.038 0.029 0.435 105 S N 1.574 117.259 115.700 -0.024 0.000 2.655 105 S HA 0.151 nan 4.470 nan 0.000 0.265 105 S C 0.598 175.160 174.600 -0.064 0.000 1.240 105 S CA -0.175 57.994 58.200 -0.052 0.000 0.986 105 S CB 1.935 65.111 63.200 -0.041 0.000 0.985 105 S HN 0.503 9.161 8.310 -0.009 -0.353 0.562 106 E N 1.270 121.377 120.200 -0.156 0.000 2.106 106 E HA -0.256 nan 4.350 nan 0.000 0.192 106 E C 1.974 178.557 176.600 -0.029 0.000 0.984 106 E CA 3.481 59.736 56.400 -0.240 0.000 0.806 106 E CB -0.317 29.028 29.700 -0.591 0.000 0.750 106 E HN 0.717 8.972 8.360 -0.175 0.000 0.458 107 A N 0.138 122.936 122.820 -0.037 0.000 1.908 107 A HA -0.257 nan 4.320 nan 0.000 0.218 107 A C 2.369 179.980 177.584 0.044 0.000 1.181 107 A CA 3.022 55.067 52.037 0.012 0.000 0.627 107 A CB -1.041 17.956 19.000 -0.005 0.000 0.818 107 A HN -0.088 8.019 8.150 -0.071 0.000 0.445 108 E N -2.021 118.199 120.200 0.033 0.000 2.106 108 E HA -0.306 nan 4.350 nan 0.000 0.192 108 E C 2.566 179.206 176.600 0.067 0.000 0.984 108 E CA 2.887 59.313 56.400 0.043 0.000 0.806 108 E CB -0.044 29.674 29.700 0.030 0.000 0.750 108 E HN -0.411 7.940 8.360 0.011 0.016 0.458 109 V N 0.493 120.459 119.914 0.087 0.000 2.323 109 V HA -0.370 nan 4.120 nan 0.000 0.244 109 V C 1.935 178.119 176.094 0.149 0.000 1.041 109 V CA 4.506 66.867 62.300 0.101 0.000 1.025 109 V CB -0.619 31.302 31.823 0.164 0.000 0.656 109 V HN -0.410 7.742 8.190 0.086 0.090 0.451 110 E N -1.015 119.311 120.200 0.209 0.000 2.150 110 E HA -0.354 nan 4.350 nan 0.000 0.193 110 E C 2.476 179.186 176.600 0.183 0.000 0.985 110 E CA 3.348 59.884 56.400 0.227 0.000 0.814 110 E CB -0.230 29.606 29.700 0.226 0.000 0.752 110 E HN 0.322 8.702 8.360 0.212 0.108 0.466 111 R N -0.507 120.070 120.500 0.130 0.000 2.073 111 R HA -0.175 nan 4.340 nan 0.000 0.229 111 R C 1.690 178.053 176.300 0.105 0.000 1.120 111 R CA 2.047 58.207 56.100 0.100 0.000 0.967 111 R CB -0.846 29.488 30.300 0.057 0.000 0.862 111 R HN -0.106 8.214 8.270 0.115 0.018 0.436 112 A N 0.201 123.087 122.820 0.111 0.000 1.877 112 A HA -0.207 nan 4.320 nan 0.000 0.216 112 A C 2.615 180.324 177.584 0.208 0.000 1.186 112 A CA 3.040 55.170 52.037 0.154 0.000 0.620 112 A CB -0.813 18.257 19.000 0.117 0.000 0.822 112 A HN -0.244 7.966 8.150 0.101 0.000 0.443 113 I N -2.611 118.059 120.570 0.166 0.000 2.252 113 I HA -0.442 nan 4.170 nan 0.000 0.245 113 I C 1.863 178.117 176.117 0.230 0.000 1.102 113 I CA 2.066 63.485 61.300 0.200 0.000 1.385 113 I CB -1.392 36.721 38.000 0.188 0.000 1.064 113 I HN -0.203 8.091 8.210 0.141 0.000 0.414 114 K N 0.793 121.344 120.400 0.252 0.000 1.991 114 K HA -0.440 nan 4.320 nan 0.000 0.212 114 K C 2.216 178.967 176.600 0.252 0.000 1.049 114 K CA 3.897 60.350 56.287 0.277 0.000 0.932 114 K CB -0.251 32.392 32.500 0.239 0.000 0.717 114 K HN -0.449 7.943 8.250 0.236 0.000 0.441 115 D N -1.417 119.105 120.400 0.204 0.000 2.182 115 D HA -0.256 nan 4.640 nan 0.000 0.201 115 D C 2.186 178.701 176.300 0.359 0.000 0.986 115 D CA 2.984 57.097 54.000 0.189 0.000 0.847 115 D CB -0.620 40.171 40.800 -0.014 0.000 0.942 115 D HN -0.366 8.105 8.370 0.169 0.000 0.467 116 A N -1.138 121.934 122.820 0.420 0.000 1.929 116 A HA -0.161 nan 4.320 nan 0.000 0.216 116 A C 2.184 179.949 177.584 0.301 0.000 1.176 116 A CA 2.663 54.913 52.037 0.355 0.000 0.628 116 A CB -0.547 18.586 19.000 0.222 0.000 0.816 116 A HN -0.578 7.683 8.150 0.374 0.113 0.444 117 F N -2.917 117.117 119.950 0.140 0.000 2.325 117 F HA -0.237 nan 4.527 nan 0.000 0.299 117 F C 1.827 177.678 175.800 0.084 0.000 1.090 117 F CA 3.010 60.895 58.000 -0.192 0.000 1.392 117 F CB -0.053 38.529 39.000 -0.698 0.000 1.053 117 F HN -0.473 7.885 8.300 0.250 0.092 0.521 118 E N -1.333 119.056 120.200 0.314 0.000 2.347 118 E HA -0.212 nan 4.350 nan 0.000 0.196 118 E C 2.555 179.262 176.600 0.179 0.000 1.008 118 E CA 2.205 58.759 56.400 0.256 0.000 0.852 118 E CB -0.899 28.917 29.700 0.193 0.000 0.783 118 E HN -0.420 8.007 8.360 0.299 0.112 0.505 119 L N -2.220 119.061 121.223 0.097 0.000 2.156 119 L HA -0.227 nan 4.340 nan 0.000 0.208 119 L C 1.202 177.944 176.870 -0.213 0.000 1.095 119 L CA 2.577 57.351 54.840 -0.109 0.000 0.770 119 L CB -0.504 41.377 42.059 -0.296 0.000 0.914 119 L HN -0.826 7.465 8.230 0.148 0.028 0.439 120 W N -3.779 117.642 121.300 0.202 0.000 2.453 120 W HA -0.120 nan 4.660 nan 0.000 0.289 120 W C 2.529 179.194 176.519 0.243 0.000 1.215 120 W CA 1.794 59.272 57.345 0.223 0.000 1.297 120 W CB -0.096 29.520 29.460 0.260 0.000 1.113 120 W HN -0.932 7.298 8.180 0.106 0.014 0.551 121 S N 0.943 116.930 115.700 0.479 0.000 2.356 121 S HA -0.251 nan 4.470 nan 0.000 0.223 121 S C 2.222 176.933 174.600 0.184 0.000 1.032 121 S CA 4.305 62.701 58.200 0.326 0.000 1.005 121 S CB -0.117 63.272 63.200 0.315 0.000 0.867 121 S HN -0.292 8.328 8.310 0.516 0.000 0.449 122 V N -5.270 114.733 119.914 0.148 0.000 3.078 122 V HA -0.018 nan 4.120 nan 0.000 0.265 122 V C 0.203 176.346 176.094 0.081 0.000 1.122 122 V CA 2.027 64.381 62.300 0.090 0.000 1.141 122 V CB -1.143 30.715 31.823 0.059 0.000 0.735 122 V HN -0.505 7.780 8.190 0.159 0.000 0.498 123 A N -1.087 121.802 122.820 0.115 0.000 2.508 123 A HA 0.408 nan 4.320 nan 0.000 0.257 123 A C -1.175 176.510 177.584 0.168 0.000 1.226 123 A CA -0.103 52.006 52.037 0.119 0.000 0.947 123 A CB 1.099 20.161 19.000 0.103 0.000 1.079 123 A HN -0.323 7.754 8.150 0.158 0.167 0.531 124 S N -1.290 114.508 115.700 0.164 0.000 2.672 124 S HA 0.447 nan 4.470 nan 0.000 0.271 124 S C -2.362 172.274 174.600 0.060 0.000 1.171 124 S CA -1.615 56.673 58.200 0.146 0.000 0.817 124 S CB 0.110 63.419 63.200 0.181 0.000 1.150 124 S HN -0.659 7.585 8.310 0.150 0.156 0.478 125 P HA 0.233 nan 4.420 nan 0.000 0.249 125 P C -1.441 175.765 177.300 -0.156 0.000 1.229 125 P CA 0.150 63.222 63.100 -0.048 0.000 0.788 125 P CB 0.098 31.791 31.700 -0.012 0.000 1.072 126 L N -0.747 120.330 121.223 -0.243 0.000 2.380 126 L HA 0.036 nan 4.340 nan 0.000 0.273 126 L C -0.271 176.283 176.870 -0.526 0.000 1.138 126 L CA -0.002 54.550 54.840 -0.480 0.000 0.832 126 L CB 0.581 42.260 42.059 -0.633 0.000 1.124 126 L HN -0.877 7.175 8.230 -0.163 0.081 0.454 127 I N 2.561 122.734 120.570 -0.662 0.000 2.433 127 I HA 0.200 nan 4.170 nan 0.000 0.292 127 I C -1.607 174.063 176.117 -0.745 0.000 1.001 127 I CA -0.802 60.209 61.300 -0.480 0.000 1.119 127 I CB 3.299 41.150 38.000 -0.250 0.000 1.289 127 I HN 0.933 8.632 8.210 -0.677 0.105 0.438 128 F N 5.300 125.154 119.950 -0.161 0.000 2.444 128 F HA 0.515 nan 4.527 nan 0.000 0.342 128 F C -0.636 175.091 175.800 -0.122 0.000 1.121 128 F CA -1.346 56.502 58.000 -0.252 0.000 0.997 128 F CB 2.000 40.680 39.000 -0.533 0.000 1.130 128 F HN 0.116 8.412 8.300 -0.007 0.000 0.454 129 T N 6.588 121.129 114.554 -0.022 0.000 2.792 129 T HA 0.323 nan 4.350 nan 0.000 0.280 129 T C -1.657 172.811 174.700 -0.386 0.000 0.990 129 T CA -0.779 61.245 62.100 -0.128 0.000 0.960 129 T CB 1.726 70.508 68.868 -0.142 0.000 0.939 129 T HN 0.802 9.006 8.240 -0.060 0.000 0.439 130 R N 7.826 127.988 120.500 -0.563 0.000 2.308 130 R HA 0.549 nan 4.340 nan 0.000 0.305 130 R C -0.655 175.384 176.300 -0.436 0.000 1.053 130 R CA -0.047 55.490 56.100 -0.939 0.000 0.957 130 R CB 0.875 30.703 30.300 -0.786 0.000 1.022 130 R HN 0.376 8.453 8.270 -0.323 0.000 0.461 131 I N 2.283 122.637 120.570 -0.361 0.000 2.441 131 I HA 0.359 nan 4.170 nan 0.000 0.295 131 I C -0.812 175.233 176.117 -0.119 0.000 0.994 131 I CA -1.230 59.963 61.300 -0.179 0.000 1.144 131 I CB 2.368 40.295 38.000 -0.122 0.000 1.314 131 I HN 0.508 8.455 8.210 -0.439 0.000 0.445 132 S N 3.097 118.759 115.700 -0.064 0.000 2.522 132 S HA -0.180 nan 4.470 nan 0.000 0.227 132 S C -0.371 174.233 174.600 0.007 0.000 0.986 132 S CA 2.263 60.454 58.200 -0.015 0.000 0.929 132 S CB 0.565 63.766 63.200 0.001 0.000 0.769 132 S HN 0.448 8.721 8.310 -0.062 0.000 0.529 133 Q N -4.414 115.383 119.800 -0.006 0.000 2.874 133 Q HA 0.025 nan 4.340 nan 0.000 0.303 133 Q C -1.732 174.269 176.000 0.002 0.000 0.876 133 Q CA -0.092 55.718 55.803 0.011 0.000 0.765 133 Q CB 3.758 32.507 28.738 0.018 0.000 1.478 133 Q HN -0.837 7.365 8.270 -0.026 0.052 0.434 134 G N -0.401 108.407 108.800 0.014 0.000 2.631 134 G HA2 -0.278 nan 3.960 nan 0.000 0.504 134 G HA3 -0.278 nan 3.960 nan 0.000 0.504 134 G C -2.128 172.784 174.900 0.019 0.000 1.306 134 G CA -0.535 44.571 45.100 0.011 0.000 0.897 134 G HN -0.156 8.149 8.290 0.024 0.000 0.520 135 E N 0.279 120.490 120.200 0.019 0.000 2.194 135 E HA 0.275 nan 4.350 nan 0.000 0.284 135 E C -0.902 175.711 176.600 0.022 0.000 1.035 135 E CA -1.128 55.291 56.400 0.031 0.000 0.836 135 E CB 0.404 30.125 29.700 0.035 0.000 1.070 135 E HN -0.002 8.366 8.360 0.013 0.000 0.401 136 A N 4.646 127.487 122.820 0.036 0.000 2.311 136 A HA 0.307 nan 4.320 nan 0.000 0.334 136 A C -0.665 176.949 177.584 0.050 0.000 1.139 136 A CA -1.492 50.559 52.037 0.024 0.000 0.830 136 A CB 2.428 21.450 19.000 0.038 0.000 1.234 136 A HN 0.113 8.297 8.150 0.056 0.000 0.483 137 D N -0.565 119.839 120.400 0.008 0.000 2.144 137 D HA -0.181 nan 4.640 nan 0.000 0.199 137 D C 0.455 176.831 176.300 0.127 0.000 0.984 137 D CA 3.319 57.330 54.000 0.019 0.000 0.834 137 D CB 0.774 41.426 40.800 -0.247 0.000 0.955 137 D HN -0.107 8.239 8.370 -0.040 0.000 0.465 138 I N -0.093 120.546 120.570 0.115 0.000 2.411 138 I HA 0.032 nan 4.170 nan 0.000 0.284 138 I C -2.300 173.960 176.117 0.238 0.000 1.012 138 I CA -1.102 60.326 61.300 0.213 0.000 1.119 138 I CB 1.200 39.329 38.000 0.214 0.000 1.261 138 I HN -0.623 7.617 8.210 0.068 0.011 0.448 139 N N 7.533 126.380 118.700 0.245 0.000 2.456 139 N HA 0.620 nan 4.740 nan 0.000 0.288 139 N C -1.652 174.030 175.510 0.286 0.000 1.059 139 N CA -0.015 53.180 53.050 0.242 0.000 0.946 139 N CB 2.203 40.829 38.487 0.232 0.000 1.150 139 N HN -0.314 8.464 8.380 0.248 -0.250 0.479 140 I N 2.648 123.364 120.570 0.243 0.000 2.406 140 I HA 0.544 nan 4.170 nan 0.000 0.290 140 I C -2.532 173.610 176.117 0.042 0.000 0.999 140 I CA -1.008 60.420 61.300 0.214 0.000 1.124 140 I CB 2.409 40.543 38.000 0.223 0.000 1.289 140 I HN 0.571 8.904 8.210 0.206 0.000 0.441 141 A N 5.334 128.115 122.820 -0.066 0.000 2.606 141 A HA 0.726 nan 4.320 nan 0.000 0.293 141 A C -2.304 174.912 177.584 -0.614 0.000 1.082 141 A CA -0.817 50.991 52.037 -0.381 0.000 0.685 141 A CB 3.687 22.259 19.000 -0.713 0.000 1.284 141 A HN 0.075 8.271 8.150 0.076 0.000 0.408 142 F N 0.117 119.783 119.950 -0.473 0.000 2.332 142 F HA 0.640 nan 4.527 nan 0.000 0.368 142 F C -0.932 174.684 175.800 -0.306 0.000 1.110 142 F CA -0.689 57.150 58.000 -0.270 0.000 1.087 142 F CB 0.765 39.657 39.000 -0.179 0.000 1.235 142 F HN 0.533 9.197 8.300 -0.153 -0.457 0.470 143 Y N 2.342 122.718 120.300 0.126 0.000 2.587 143 Y HA 0.293 nan 4.550 nan 0.000 0.337 143 Y C -1.213 174.819 175.900 0.219 0.000 1.065 143 Y CA -2.427 55.720 58.100 0.078 0.000 1.126 143 Y CB 3.536 41.851 38.460 -0.242 0.000 1.279 143 Y HN 0.467 8.773 8.280 0.043 0.000 0.489 144 Q N -0.739 119.327 119.800 0.445 0.000 2.365 144 Q HA 0.445 nan 4.340 nan 0.000 0.269 144 Q C 0.058 176.300 176.000 0.404 0.000 1.061 144 Q CA -0.966 55.066 55.803 0.382 0.000 0.816 144 Q CB 2.945 31.841 28.738 0.264 0.000 1.325 144 Q HN 0.257 8.794 8.270 0.446 0.000 0.446 145 R N 0.207 120.941 120.500 0.390 0.000 3.574 145 R HA -0.427 nan 4.340 nan 0.000 0.550 145 R C -0.214 176.252 176.300 0.276 0.000 0.241 145 R CA 2.397 58.675 56.100 0.297 0.000 1.680 145 R CB -1.674 28.734 30.300 0.180 0.000 0.852 145 R HN 0.639 9.139 8.270 0.383 0.000 0.613 146 D N 2.831 123.312 120.400 0.134 0.000 2.348 146 D HA 0.041 nan 4.640 nan 0.000 0.253 146 D C 0.046 176.349 176.300 0.005 0.000 1.161 146 D CA 1.220 55.216 54.000 -0.006 0.000 0.876 146 D CB -0.290 40.496 40.800 -0.023 0.000 1.160 146 D HN 0.252 8.693 8.370 0.118 0.000 0.459 147 H N 0.328 119.326 119.070 -0.121 0.000 3.064 147 H HA 0.089 nan 4.556 nan 0.000 0.232 147 H C -0.244 174.882 175.328 -0.337 0.000 1.308 147 H CA -0.567 55.306 56.048 -0.292 0.000 1.010 147 H CB -0.398 29.099 29.762 -0.442 0.000 2.408 147 H HN 0.007 7.886 8.280 -0.667 0.000 0.599 148 G N 3.276 111.879 108.800 -0.329 0.000 2.159 148 G HA2 -0.312 nan 3.960 nan 0.000 0.256 148 G HA3 -0.312 nan 3.960 nan 0.000 0.256 148 G C -0.752 174.021 174.900 -0.211 0.000 0.977 148 G CA 0.918 45.877 45.100 -0.235 0.000 0.652 148 G HN -0.000 8.116 8.290 -0.289 0.000 0.531 149 D N -2.607 117.616 120.400 -0.295 0.000 2.513 149 D HA 0.028 nan 4.640 nan 0.000 0.222 149 D C 0.352 176.589 176.300 -0.104 0.000 1.210 149 D CA -0.747 53.180 54.000 -0.123 0.000 0.825 149 D CB 0.027 40.891 40.800 0.106 0.000 1.037 149 D HN -0.385 7.614 8.370 -0.541 0.046 0.506 150 N N -3.110 115.490 118.700 -0.167 0.000 2.850 150 N HA -0.267 nan 4.740 nan 0.000 0.249 150 N C -0.923 174.499 175.510 -0.146 0.000 1.060 150 N CA 1.354 54.329 53.050 -0.125 0.000 0.825 150 N CB -0.649 37.792 38.487 -0.076 0.000 1.132 150 N HN 0.173 8.427 8.380 -0.210 0.000 0.564 151 S N -1.321 114.253 115.700 -0.209 0.000 2.407 151 S HA 0.264 nan 4.470 nan 0.000 0.166 151 S C -2.238 172.248 174.600 -0.189 0.000 1.445 151 S CA -1.061 56.997 58.200 -0.236 0.000 1.260 151 S CB 1.323 64.241 63.200 -0.470 0.000 1.401 151 S HN -0.489 7.812 8.310 -0.272 -0.154 0.379 152 P HA 0.028 nan 4.420 nan 0.000 0.265 152 P C -1.324 176.035 177.300 0.098 0.000 1.193 152 P CA 0.235 63.304 63.100 -0.051 0.000 0.765 152 P CB 0.185 31.875 31.700 -0.016 0.000 0.823 153 F N 2.788 122.935 119.950 0.329 0.000 2.299 153 F HA -0.100 nan 4.527 nan 0.000 0.293 153 F C 0.247 176.132 175.800 0.141 0.000 1.252 153 F CA 0.058 58.199 58.000 0.235 0.000 1.160 153 F CB 1.078 40.204 39.000 0.209 0.000 1.405 153 F HN 0.163 8.566 8.300 0.330 0.095 0.517 154 D N -2.453 118.150 120.400 0.338 0.000 2.837 154 D HA 0.030 nan 4.640 nan 0.000 0.340 154 D C -0.150 176.218 176.300 0.112 0.000 1.451 154 D CA -1.159 52.948 54.000 0.177 0.000 0.798 154 D CB 0.895 41.776 40.800 0.134 0.000 1.169 154 D HN -0.282 8.462 8.370 0.358 -0.160 0.449 155 G N -0.988 107.881 108.800 0.114 0.000 2.796 155 G HA2 -0.371 nan 3.960 nan 0.000 0.226 155 G HA3 -0.371 nan 3.960 nan 0.000 0.226 155 G C -2.497 172.410 174.900 0.012 0.000 1.381 155 G CA -0.657 44.480 45.100 0.062 0.000 0.867 155 G HN -0.337 8.052 8.290 0.166 0.000 0.552 156 P HA -0.216 nan 4.420 nan 0.000 0.266 156 P C -1.026 176.251 177.300 -0.037 0.000 1.186 156 P CA 0.121 63.196 63.100 -0.041 0.000 0.767 156 P CB 0.218 31.900 31.700 -0.030 0.000 0.820 157 N N 2.869 121.540 118.700 -0.049 0.000 2.247 157 N HA -0.419 nan 4.740 nan 0.000 0.143 157 N C 0.394 175.847 175.510 -0.095 0.000 0.842 157 N CA 1.517 54.544 53.050 -0.040 0.000 0.870 157 N CB -0.688 37.825 38.487 0.044 0.000 0.818 157 N HN 0.325 8.969 8.380 -0.053 -0.296 0.695 158 G N -0.443 108.320 108.800 -0.063 0.000 2.547 158 G HA2 -0.373 nan 3.960 nan 0.000 0.271 158 G HA3 -0.373 nan 3.960 nan 0.000 0.271 158 G C -0.925 173.918 174.900 -0.095 0.000 1.209 158 G CA -0.297 44.775 45.100 -0.047 0.000 0.959 158 G HN 0.022 8.293 8.290 -0.031 0.000 0.563 159 I N 2.188 122.739 120.570 -0.031 0.000 2.683 159 I HA -0.156 nan 4.170 nan 0.000 0.286 159 I C -0.268 175.765 176.117 -0.140 0.000 1.175 159 I CA 0.730 62.016 61.300 -0.024 0.000 1.429 159 I CB 0.615 38.694 38.000 0.131 0.000 1.371 159 I HN -0.147 8.333 8.210 0.017 -0.259 0.569 160 L N 7.341 128.419 121.223 -0.243 0.000 2.354 160 L HA 0.112 nan 4.340 nan 0.000 0.212 160 L C -1.006 175.683 176.870 -0.302 0.000 1.091 160 L CA 0.465 55.098 54.840 -0.345 0.000 0.828 160 L CB -0.159 41.632 42.059 -0.446 0.000 0.973 160 L HN 0.295 8.407 8.230 -0.198 0.000 0.461 161 A N -5.881 116.787 122.820 -0.254 0.000 2.490 161 A HA 0.254 nan 4.320 nan 0.000 0.292 161 A C -2.115 175.444 177.584 -0.042 0.000 1.047 161 A CA -0.083 51.736 52.037 -0.362 0.000 0.632 161 A CB 1.897 20.474 19.000 -0.705 0.000 1.323 161 A HN -0.984 7.102 8.150 -0.106 0.000 0.448 162 H N -4.568 114.505 119.070 0.005 0.000 3.017 162 H HA 0.367 nan 4.556 nan 0.000 0.346 162 H C -2.885 172.266 175.328 -0.296 0.000 1.286 162 H CA -1.372 54.593 56.048 -0.137 0.000 1.120 162 H CB 3.231 32.897 29.762 -0.160 0.000 1.860 162 H HN 0.845 8.883 8.280 -0.403 0.000 0.542 163 A N -1.795 120.921 122.820 -0.173 0.000 2.515 163 A HA 0.784 nan 4.320 nan 0.000 0.296 163 A C -1.979 175.395 177.584 -0.350 0.000 1.094 163 A CA -1.100 50.858 52.037 -0.132 0.000 0.718 163 A CB 3.170 22.192 19.000 0.036 0.000 1.307 163 A HN 0.308 8.302 8.150 -0.259 0.000 0.408 164 F N -1.344 118.594 119.950 -0.021 0.000 2.458 164 F HA 0.210 nan 4.527 nan 0.000 0.330 164 F C -0.533 175.255 175.800 -0.020 0.000 1.082 164 F CA -1.339 56.634 58.000 -0.045 0.000 0.995 164 F CB 2.840 41.819 39.000 -0.035 0.000 1.170 164 F HN 0.235 8.805 8.300 0.450 0.000 0.478 165 Q N 0.587 120.436 119.800 0.080 0.000 2.524 165 Q HA -0.038 nan 4.340 nan 0.000 0.246 165 Q C -1.711 174.242 176.000 -0.079 0.000 1.063 165 Q CA -1.415 54.383 55.803 -0.009 0.000 0.945 165 Q CB -0.506 28.191 28.738 -0.069 0.000 1.292 165 Q HN 0.195 8.503 8.270 0.063 0.000 0.518 166 P HA -0.250 nan 4.420 nan 0.000 0.261 166 P C -1.134 175.746 177.300 -0.700 0.000 1.173 166 P CA 1.029 63.629 63.100 -0.834 0.000 0.760 166 P CB 0.130 31.226 31.700 -1.007 0.000 0.783 167 G N 0.810 109.118 108.800 -0.820 0.000 2.320 167 G HA2 -0.076 nan 3.960 nan 0.000 0.297 167 G HA3 -0.076 nan 3.960 nan 0.000 0.297 167 G C -2.210 172.630 174.900 -0.101 0.000 1.344 167 G CA -0.597 44.285 45.100 -0.363 0.000 0.851 167 G HN -0.647 6.897 8.290 -1.244 0.000 0.567 168 Q N -0.128 119.659 119.800 -0.021 0.000 2.317 168 Q HA 0.285 nan 4.340 nan 0.000 0.229 168 Q C 0.869 176.891 176.000 0.037 0.000 0.984 168 Q CA 0.328 56.165 55.803 0.057 0.000 0.911 168 Q CB 0.620 29.380 28.738 0.036 0.000 1.217 168 Q HN 0.568 8.804 8.270 -0.057 0.000 0.501 169 G N 4.283 113.114 108.800 0.051 0.000 2.556 169 G HA2 -0.363 nan 3.960 nan 0.000 0.283 169 G HA3 -0.363 nan 3.960 nan 0.000 0.283 169 G C 0.054 174.954 174.900 0.001 0.000 1.177 169 G CA 0.854 45.964 45.100 0.016 0.000 0.978 169 G HN 0.261 8.597 8.290 0.077 0.000 0.554 170 I N 5.871 126.381 120.570 -0.099 0.000 2.657 170 I HA -0.149 nan 4.170 nan 0.000 0.261 170 I C 0.321 176.320 176.117 -0.197 0.000 1.212 170 I CA -0.001 61.139 61.300 -0.265 0.000 1.453 170 I CB 0.405 38.062 38.000 -0.571 0.000 1.092 170 I HN 0.088 8.233 8.210 -0.108 0.000 0.452 171 G N -2.427 106.350 108.800 -0.037 0.000 2.265 171 G HA2 -0.261 nan 3.960 nan 0.000 0.240 171 G HA3 -0.261 nan 3.960 nan 0.000 0.240 171 G C 0.037 175.081 174.900 0.240 0.000 1.270 171 G CA 0.861 46.001 45.100 0.066 0.000 0.901 171 G HN -0.546 7.558 8.290 -0.036 0.164 0.507 172 G N 6.533 115.524 108.800 0.319 0.000 2.304 172 G HA2 -0.456 nan 3.960 nan 0.000 0.252 172 G HA3 -0.456 nan 3.960 nan 0.000 0.252 172 G C -0.320 174.824 174.900 0.406 0.000 1.014 172 G CA 0.298 45.698 45.100 0.500 0.000 0.619 172 G HN -0.129 8.139 8.290 0.267 0.182 0.525 173 D N 3.728 124.322 120.400 0.324 0.000 2.423 173 D HA 0.031 nan 4.640 nan 0.000 0.238 173 D C -1.496 174.969 176.300 0.275 0.000 1.142 173 D CA 1.334 55.501 54.000 0.279 0.000 0.884 173 D CB 0.301 41.209 40.800 0.179 0.000 1.199 173 D HN -0.311 8.001 8.370 0.253 0.210 0.438 174 A N 0.585 123.530 122.820 0.209 0.000 2.319 174 A HA 0.750 nan 4.320 nan 0.000 0.310 174 A C -2.023 175.552 177.584 -0.015 0.000 1.152 174 A CA -1.097 50.967 52.037 0.045 0.000 0.783 174 A CB 2.258 21.346 19.000 0.146 0.000 1.184 174 A HN 0.265 8.588 8.150 0.287 0.000 0.474 175 H N 3.127 122.136 119.070 -0.102 0.000 2.492 175 H HA 0.810 nan 4.556 nan 0.000 0.345 175 H C -1.163 173.870 175.328 -0.492 0.000 1.136 175 H CA -3.020 52.941 56.048 -0.143 0.000 1.202 175 H CB 3.072 32.863 29.762 0.048 0.000 1.524 175 H HN 0.927 8.997 8.280 -0.351 0.000 0.506 176 F N 0.981 120.728 119.950 -0.338 0.000 2.492 176 F HA 0.301 nan 4.527 nan 0.000 0.327 176 F C -1.291 174.188 175.800 -0.534 0.000 1.079 176 F CA -1.583 56.069 58.000 -0.579 0.000 0.967 176 F CB 2.473 40.795 39.000 -1.130 0.000 1.169 176 F HN 0.661 8.916 8.300 -0.076 0.000 0.472 177 D N 2.457 122.535 120.400 -0.537 0.000 2.339 177 D HA 0.024 nan 4.640 nan 0.000 0.256 177 D C 0.500 176.945 176.300 0.242 0.000 1.214 177 D CA -0.315 53.369 54.000 -0.527 0.000 0.877 177 D CB 1.139 41.556 40.800 -0.638 0.000 1.111 177 D HN 0.097 8.287 8.370 -0.300 0.000 0.478 178 A N 6.395 129.381 122.820 0.277 0.000 2.121 178 A HA -0.093 nan 4.320 nan 0.000 0.218 178 A C 0.771 178.517 177.584 0.270 0.000 1.154 178 A CA 2.056 54.327 52.037 0.390 0.000 0.679 178 A CB -0.051 19.128 19.000 0.299 0.000 0.795 178 A HN 0.837 9.004 8.150 0.222 0.116 0.458 179 E N -2.936 117.354 120.200 0.151 0.000 2.489 179 E HA -0.032 nan 4.350 nan 0.000 0.193 179 E C 0.237 176.803 176.600 -0.057 0.000 1.057 179 E CA 0.205 56.639 56.400 0.056 0.000 0.866 179 E CB 0.263 29.994 29.700 0.052 0.000 0.916 179 E HN -0.533 8.151 8.360 0.131 -0.245 0.500 180 E N -1.072 119.025 120.200 -0.171 0.000 2.314 180 E HA 0.096 nan 4.350 nan 0.000 0.262 180 E C -0.968 175.286 176.600 -0.576 0.000 1.093 180 E CA -1.483 54.622 56.400 -0.491 0.000 0.908 180 E CB 1.292 30.346 29.700 -1.078 0.000 1.091 180 E HN -0.902 7.385 8.360 -0.020 0.060 0.425 181 T N 3.541 117.796 114.554 -0.499 0.000 2.747 181 T HA 0.292 nan 4.350 nan 0.000 0.301 181 T C -0.902 173.560 174.700 -0.397 0.000 0.952 181 T CA 0.328 62.232 62.100 -0.328 0.000 0.983 181 T CB -0.578 68.155 68.868 -0.225 0.000 0.930 181 T HN 0.422 8.428 8.240 -0.392 0.000 0.494 182 W N 7.038 128.364 121.300 0.044 0.000 2.351 182 W HA 0.363 nan 4.660 nan 0.000 0.311 182 W C -0.473 176.061 176.519 0.024 0.000 1.168 182 W CA -0.691 56.690 57.345 0.059 0.000 1.200 182 W CB 1.041 30.532 29.460 0.052 0.000 1.221 182 W HN 0.156 8.531 8.180 0.041 -0.170 0.519 183 T N -1.567 113.155 114.554 0.280 0.000 2.831 183 T HA 0.534 nan 4.350 nan 0.000 0.287 183 T C -2.014 172.799 174.700 0.190 0.000 1.070 183 T CA -2.236 59.958 62.100 0.156 0.000 1.010 183 T CB 3.015 71.916 68.868 0.055 0.000 1.264 183 T HN 1.089 9.445 8.240 0.358 0.100 0.532 184 N N -3.720 115.058 118.700 0.130 0.000 2.517 184 N HA 0.246 nan 4.740 nan 0.000 0.285 184 N C -1.136 174.446 175.510 0.119 0.000 1.528 184 N CA -1.135 52.003 53.050 0.148 0.000 0.892 184 N CB 0.771 39.323 38.487 0.109 0.000 1.356 184 N HN 0.164 8.596 8.380 0.087 0.000 0.495 185 T N -4.605 109.997 114.554 0.079 0.000 2.633 185 T HA 0.314 nan 4.350 nan 0.000 0.262 185 T C 0.100 174.689 174.700 -0.185 0.000 0.920 185 T CA -1.639 60.458 62.100 -0.004 0.000 1.062 185 T CB 2.210 71.047 68.868 -0.051 0.000 1.390 185 T HN -0.663 7.559 8.240 0.075 0.064 0.549 186 S N -0.750 114.665 115.700 -0.476 0.000 2.528 186 S HA -0.074 nan 4.470 nan 0.000 0.219 186 S C 0.587 174.789 174.600 -0.663 0.000 0.985 186 S CA 1.138 58.595 58.200 -1.238 0.000 0.914 186 S CB -0.008 62.578 63.200 -1.024 0.000 0.776 186 S HN 0.127 8.258 8.310 -0.298 0.000 0.526 187 A N 3.275 125.891 122.820 -0.340 0.000 2.462 187 A HA -0.059 nan 4.320 nan 0.000 0.243 187 A C -0.783 176.653 177.584 -0.247 0.000 1.076 187 A CA 0.340 52.229 52.037 -0.247 0.000 0.773 187 A CB 0.541 19.435 19.000 -0.176 0.000 1.010 187 A HN -0.596 7.344 8.150 -0.268 0.049 0.493 188 N N 1.324 119.810 118.700 -0.356 0.000 2.468 188 N HA -0.042 nan 4.740 nan 0.000 0.265 188 N C -1.411 173.706 175.510 -0.655 0.000 1.199 188 N CA 0.489 53.117 53.050 -0.703 0.000 0.928 188 N CB 0.230 38.032 38.487 -1.142 0.000 1.059 188 N HN -0.032 8.148 8.380 -0.333 0.000 0.467 189 Y N 0.902 121.028 120.300 -0.290 0.000 2.567 189 Y HA 0.105 nan 4.550 nan 0.000 0.333 189 Y C -1.322 174.643 175.900 0.109 0.000 1.106 189 Y CA -1.306 56.628 58.100 -0.277 0.000 1.157 189 Y CB 3.970 42.062 38.460 -0.612 0.000 1.277 189 Y HN 0.912 8.944 8.280 -0.236 0.107 0.490 190 N N 0.612 119.611 118.700 0.499 0.000 2.425 190 N HA 0.259 nan 4.740 nan 0.000 0.268 190 N C 0.575 176.405 175.510 0.533 0.000 0.991 190 N CA -0.849 52.497 53.050 0.492 0.000 0.931 190 N CB 1.610 40.440 38.487 0.572 0.000 1.130 190 N HN -0.097 8.671 8.380 0.646 0.000 0.493 191 L N 7.637 129.137 121.223 0.462 0.000 2.042 191 L HA -0.268 nan 4.340 nan 0.000 0.210 191 L C 0.708 177.667 176.870 0.148 0.000 1.076 191 L CA 3.192 58.187 54.840 0.260 0.000 0.749 191 L CB -0.082 42.008 42.059 0.051 0.000 0.893 191 L HN 0.361 8.844 8.230 0.421 0.000 0.432 192 F N -0.558 119.428 119.950 0.059 0.000 2.126 192 F HA -0.415 nan 4.527 nan 0.000 0.299 192 F C 1.303 177.082 175.800 -0.035 0.000 1.096 192 F CA 3.274 61.268 58.000 -0.009 0.000 1.255 192 F CB -0.471 38.527 39.000 -0.003 0.000 0.997 192 F HN -0.778 7.816 8.300 0.375 -0.069 0.479 193 L N -2.410 118.640 121.223 -0.287 0.000 2.093 193 L HA -0.385 nan 4.340 nan 0.000 0.208 193 L C 2.254 179.041 176.870 -0.140 0.000 1.085 193 L CA 3.128 57.702 54.840 -0.444 0.000 0.755 193 L CB -0.298 41.653 42.059 -0.180 0.000 0.904 193 L HN -0.420 8.159 8.230 0.126 -0.274 0.435 194 V N -0.974 119.004 119.914 0.107 0.000 2.453 194 V HA -0.395 nan 4.120 nan 0.000 0.247 194 V C 1.714 177.802 176.094 -0.010 0.000 1.048 194 V CA 3.971 66.360 62.300 0.149 0.000 1.049 194 V CB -1.304 30.724 31.823 0.341 0.000 0.672 194 V HN -0.527 7.792 8.190 0.215 0.000 0.457 195 A N -0.794 121.958 122.820 -0.113 0.000 1.898 195 A HA -0.314 nan 4.320 nan 0.000 0.216 195 A C 1.583 178.670 177.584 -0.828 0.000 1.181 195 A CA 3.520 55.240 52.037 -0.529 0.000 0.620 195 A CB -0.859 17.833 19.000 -0.514 0.000 0.819 195 A HN 0.564 8.565 8.150 -0.074 0.104 0.442 196 A N -2.195 120.354 122.820 -0.452 0.000 1.933 196 A HA -0.328 nan 4.320 nan 0.000 0.218 196 A C 1.914 179.542 177.584 0.073 0.000 1.175 196 A CA 2.983 54.912 52.037 -0.180 0.000 0.628 196 A CB -0.818 17.890 19.000 -0.487 0.000 0.814 196 A HN 0.215 7.981 8.150 -0.465 0.106 0.444 197 H N -0.461 118.533 119.070 -0.127 0.000 2.326 197 H HA -0.298 nan 4.556 nan 0.000 0.301 197 H C 2.257 177.476 175.328 -0.181 0.000 1.081 197 H CA 3.837 59.850 56.048 -0.060 0.000 1.334 197 H CB 0.372 30.117 29.762 -0.028 0.000 1.385 197 H HN -0.511 7.667 8.280 -0.031 0.083 0.504 198 E N -0.941 119.196 120.200 -0.105 0.000 2.058 198 E HA -0.354 nan 4.350 nan 0.000 0.194 198 E C 2.706 179.226 176.600 -0.134 0.000 0.997 198 E CA 2.504 58.813 56.400 -0.151 0.000 0.801 198 E CB -0.663 28.803 29.700 -0.390 0.000 0.746 198 E HN -0.092 8.192 8.360 -0.127 0.000 0.450 199 F N -2.159 117.666 119.950 -0.207 0.000 2.250 199 F HA -0.202 nan 4.527 nan 0.000 0.301 199 F C 2.488 177.912 175.800 -0.627 0.000 1.077 199 F CA 1.897 59.670 58.000 -0.378 0.000 1.348 199 F CB -1.613 37.053 39.000 -0.557 0.000 1.040 199 F HN 0.494 8.398 8.300 -0.661 0.000 0.509 200 G N -1.661 106.805 108.800 -0.556 0.000 2.402 200 G HA2 -0.377 nan 3.960 nan 0.000 0.216 200 G HA3 -0.377 nan 3.960 nan 0.000 0.216 200 G C 1.364 175.973 174.900 -0.485 0.000 1.162 200 G CA 2.034 46.577 45.100 -0.928 0.000 0.777 200 G HN 0.496 8.491 8.290 -0.289 0.121 0.539 201 H N 2.256 121.165 119.070 -0.269 0.000 2.353 201 H HA -0.100 nan 4.556 nan 0.000 0.300 201 H C 3.389 178.676 175.328 -0.068 0.000 1.090 201 H CA 2.404 58.339 56.048 -0.189 0.000 1.327 201 H CB -0.395 29.249 29.762 -0.196 0.000 1.383 201 H HN -0.461 7.453 8.280 -0.464 0.088 0.508 202 S N 0.558 116.345 115.700 0.145 0.000 2.400 202 S HA -0.269 nan 4.470 nan 0.000 0.232 202 S C 1.681 176.520 174.600 0.397 0.000 1.025 202 S CA 4.070 62.442 58.200 0.286 0.000 0.993 202 S CB -0.229 63.178 63.200 0.344 0.000 0.808 202 S HN -0.220 8.158 8.310 0.113 0.000 0.478 203 L N -4.311 117.040 121.223 0.214 0.000 2.591 203 L HA -0.054 nan 4.340 nan 0.000 0.228 203 L C 0.105 177.113 176.870 0.229 0.000 1.133 203 L CA 0.158 55.205 54.840 0.345 0.000 0.880 203 L CB -0.033 42.107 42.059 0.135 0.000 1.033 203 L HN -0.630 7.474 8.230 0.001 0.126 0.450 204 G N -2.667 106.171 108.800 0.063 0.000 2.179 204 G HA2 -0.331 nan 3.960 nan 0.000 0.220 204 G HA3 -0.331 nan 3.960 nan 0.000 0.220 204 G C -0.251 174.627 174.900 -0.037 0.000 0.990 204 G CA -0.266 44.823 45.100 -0.019 0.000 0.646 204 G HN -0.339 7.797 8.290 0.059 0.189 0.517 205 L N 1.444 122.633 121.223 -0.056 0.000 2.350 205 L HA 0.135 nan 4.340 nan 0.000 0.275 205 L C -1.016 175.844 176.870 -0.016 0.000 1.099 205 L CA -0.001 54.802 54.840 -0.062 0.000 0.808 205 L CB 0.651 42.634 42.059 -0.127 0.000 1.149 205 L HN -0.383 7.793 8.230 -0.090 0.000 0.442 206 A N 3.769 126.588 122.820 -0.003 0.000 2.326 206 A HA 0.237 nan 4.320 nan 0.000 0.303 206 A C -0.675 176.930 177.584 0.035 0.000 1.164 206 A CA -1.070 50.975 52.037 0.014 0.000 0.929 206 A CB 0.681 19.680 19.000 -0.001 0.000 1.363 206 A HN 0.084 8.232 8.150 -0.002 0.000 0.498 207 H N -0.890 118.264 119.070 0.140 0.000 2.679 207 H HA -0.008 nan 4.556 nan 0.000 0.369 207 H C -1.229 174.148 175.328 0.082 0.000 1.178 207 H CA 0.722 56.836 56.048 0.111 0.000 1.419 207 H CB 0.771 30.596 29.762 0.104 0.000 1.458 207 H HN 0.538 8.861 8.280 0.073 0.000 0.605 208 S N -0.226 115.633 115.700 0.265 0.000 2.568 208 S HA 0.215 nan 4.470 nan 0.000 0.302 208 S C -0.535 174.215 174.600 0.250 0.000 1.082 208 S CA -2.470 55.857 58.200 0.210 0.000 1.009 208 S CB 1.553 64.873 63.200 0.201 0.000 1.069 208 S HN 0.066 8.445 8.310 0.310 0.117 0.500 209 S N -0.287 115.542 115.700 0.215 0.000 2.575 209 S HA 0.089 nan 4.470 nan 0.000 0.215 209 S C -0.072 174.710 174.600 0.303 0.000 0.966 209 S CA 0.652 59.007 58.200 0.259 0.000 0.911 209 S CB 0.392 63.682 63.200 0.150 0.000 0.780 209 S HN 0.064 8.472 8.310 0.163 0.000 0.514 210 D N 3.943 124.479 120.400 0.227 0.000 2.336 210 D HA 0.253 nan 4.640 nan 0.000 0.249 210 D C -0.107 176.150 176.300 -0.072 0.000 1.213 210 D CA -2.665 51.380 54.000 0.075 0.000 0.870 210 D CB 1.276 42.111 40.800 0.059 0.000 1.076 210 D HN -0.355 8.080 8.370 0.230 0.073 0.483 211 P HA -0.101 nan 4.420 nan 0.000 0.225 211 P C 0.731 177.696 177.300 -0.559 0.000 1.148 211 P CA 1.002 63.420 63.100 -1.137 0.000 0.779 211 P CB 0.427 31.672 31.700 -0.759 0.000 0.780 212 G N -2.441 106.205 108.800 -0.258 0.000 2.683 212 G HA2 -0.037 nan 3.960 nan 0.000 0.213 212 G HA3 -0.037 nan 3.960 nan 0.000 0.213 212 G C -1.242 173.622 174.900 -0.061 0.000 1.142 212 G CA -0.711 44.306 45.100 -0.139 0.000 0.793 212 G HN -0.102 8.306 8.290 -0.209 -0.243 0.534 213 A N -0.555 122.257 122.820 -0.013 0.000 2.386 213 A HA 0.140 nan 4.320 nan 0.000 0.248 213 A C 0.625 178.291 177.584 0.136 0.000 1.082 213 A CA -0.700 51.381 52.037 0.074 0.000 0.789 213 A CB 1.301 20.376 19.000 0.125 0.000 1.025 213 A HN -0.518 7.433 8.150 -0.041 0.175 0.490 214 L N 1.907 123.220 121.223 0.150 0.000 2.217 214 L HA -0.052 nan 4.340 nan 0.000 0.211 214 L C 1.201 178.255 176.870 0.307 0.000 1.107 214 L CA 2.704 57.661 54.840 0.195 0.000 0.783 214 L CB 0.624 42.776 42.059 0.154 0.000 0.919 214 L HN 0.326 9.049 8.230 0.118 -0.422 0.442 215 M N -3.905 115.835 119.600 0.233 0.000 2.682 215 M HA -0.064 nan 4.480 nan 0.000 0.235 215 M C -0.106 176.441 176.300 0.412 0.000 1.114 215 M CA -2.124 53.285 55.300 0.182 0.000 1.053 215 M CB -2.506 30.132 32.600 0.064 0.000 1.599 215 M HN -0.681 7.931 8.290 0.200 -0.203 0.520 216 Y N 3.688 124.125 120.300 0.228 0.000 2.497 216 Y HA -0.184 nan 4.550 nan 0.000 0.334 216 Y C -2.104 173.827 175.900 0.051 0.000 1.199 216 Y CA 0.031 58.201 58.100 0.116 0.000 1.425 216 Y CB 0.123 38.622 38.460 0.066 0.000 1.291 216 Y HN -0.885 7.579 8.280 0.455 0.089 0.562 217 P HA -0.174 nan 4.420 nan 0.000 0.219 217 P C -1.492 175.553 177.300 -0.425 0.000 1.146 217 P CA 1.293 63.904 63.100 -0.814 0.000 0.808 217 P CB 0.261 31.476 31.700 -0.808 0.000 0.779 218 N N -3.576 114.948 118.700 -0.293 0.000 2.361 218 N HA 0.088 nan 4.740 nan 0.000 0.302 218 N C -1.578 174.031 175.510 0.164 0.000 1.074 218 N CA -0.883 52.151 53.050 -0.025 0.000 0.850 218 N CB 2.154 40.665 38.487 0.040 0.000 1.228 218 N HN -0.558 7.507 8.380 -0.461 0.039 0.491 219 Y N 1.603 121.916 120.300 0.023 0.000 2.411 219 Y HA -0.089 nan 4.550 nan 0.000 0.333 219 Y C -1.019 174.968 175.900 0.146 0.000 1.186 219 Y CA 0.967 59.113 58.100 0.077 0.000 1.381 219 Y CB 0.629 39.140 38.460 0.085 0.000 1.273 219 Y HN 0.157 8.575 8.280 0.231 0.000 0.546 220 A N 7.047 129.612 122.820 -0.424 0.000 2.488 220 A HA 0.087 nan 4.320 nan 0.000 0.295 220 A C -2.390 174.900 177.584 -0.490 0.000 1.045 220 A CA -0.622 51.257 52.037 -0.263 0.000 0.703 220 A CB 2.360 21.311 19.000 -0.081 0.000 1.271 220 A HN -0.236 7.495 8.150 -0.699 0.000 0.400 221 F N 0.065 119.779 119.950 -0.393 0.000 2.471 221 F HA 0.091 nan 4.527 nan 0.000 0.353 221 F C -0.887 174.843 175.800 -0.117 0.000 1.113 221 F CA 0.563 58.409 58.000 -0.257 0.000 1.262 221 F CB 0.831 39.801 39.000 -0.050 0.000 1.146 221 F HN 0.181 8.523 8.300 0.071 0.000 0.578 222 R N 4.766 124.677 120.500 -0.983 0.000 2.673 222 R HA 0.112 nan 4.340 nan 0.000 0.281 222 R C -1.771 173.920 176.300 -1.015 0.000 0.991 222 R CA -1.550 54.166 56.100 -0.640 0.000 0.896 222 R CB 2.407 32.605 30.300 -0.169 0.000 1.201 222 R HN -0.055 7.447 8.270 -1.280 0.000 0.457 223 E N 1.909 121.782 120.200 -0.544 0.000 2.481 223 E HA -0.084 nan 4.350 nan 0.000 0.263 223 E C 0.048 176.612 176.600 -0.060 0.000 0.992 223 E CA 0.772 57.002 56.400 -0.282 0.000 0.938 223 E CB 0.580 30.258 29.700 -0.036 0.000 0.933 223 E HN 0.064 8.231 8.360 -0.321 0.000 0.453 224 T N -4.084 110.489 114.554 0.032 0.000 2.985 224 T HA 0.230 nan 4.350 nan 0.000 0.254 224 T C 2.243 176.967 174.700 0.040 0.000 1.021 224 T CA 0.318 62.500 62.100 0.138 0.000 0.957 224 T CB 0.496 69.453 68.868 0.147 0.000 1.047 224 T HN 0.031 8.315 8.240 0.073 0.000 0.511 225 S N 4.373 120.099 115.700 0.044 0.000 2.392 225 S HA -0.262 nan 4.470 nan 0.000 0.232 225 S C 0.554 175.150 174.600 -0.007 0.000 1.041 225 S CA 2.681 60.885 58.200 0.006 0.000 1.026 225 S CB -0.371 62.845 63.200 0.027 0.000 0.845 225 S HN 0.534 8.887 8.310 0.072 0.000 0.465 226 N N -1.584 117.132 118.700 0.027 0.000 2.595 226 N HA 0.060 nan 4.740 nan 0.000 0.291 226 N C -2.130 173.405 175.510 0.042 0.000 1.706 226 N CA -0.585 52.474 53.050 0.014 0.000 0.867 226 N CB 0.339 38.823 38.487 -0.004 0.000 1.414 226 N HN -0.145 8.250 8.380 0.056 0.018 0.492 227 Y N 2.808 123.095 120.300 -0.020 0.000 2.702 227 Y HA -0.308 nan 4.550 nan 0.000 0.336 227 Y C -0.937 174.981 175.900 0.030 0.000 1.235 227 Y CA 1.686 59.808 58.100 0.037 0.000 1.492 227 Y CB 0.578 39.164 38.460 0.210 0.000 1.308 227 Y HN -0.571 7.673 8.280 0.188 0.149 0.589 228 S N 3.487 118.770 115.700 -0.696 0.000 2.595 228 S HA 0.065 nan 4.470 nan 0.000 0.281 228 S C -1.612 172.590 174.600 -0.664 0.000 1.117 228 S CA -1.628 56.306 58.200 -0.443 0.000 0.873 228 S CB 2.379 65.426 63.200 -0.256 0.000 1.108 228 S HN -0.013 7.621 8.310 -1.128 0.000 0.477 229 L N 2.476 123.493 121.223 -0.343 0.000 2.499 229 L HA 0.057 nan 4.340 nan 0.000 0.273 229 L C -1.438 175.295 176.870 -0.228 0.000 1.195 229 L CA -0.860 53.811 54.840 -0.282 0.000 0.882 229 L CB -0.159 41.738 42.059 -0.271 0.000 1.133 229 L HN 0.182 8.271 8.230 -0.236 0.000 0.483 230 P HA 0.138 nan 4.420 nan 0.000 0.271 230 P C 0.523 177.787 177.300 -0.060 0.000 1.218 230 P CA -0.630 62.405 63.100 -0.108 0.000 0.780 230 P CB 0.981 32.649 31.700 -0.054 0.000 0.901 231 Q N 2.055 121.827 119.800 -0.047 0.000 2.248 231 Q HA -0.413 nan 4.340 nan 0.000 0.208 231 Q C 2.315 178.322 176.000 0.012 0.000 0.984 231 Q CA 3.821 59.613 55.803 -0.018 0.000 0.875 231 Q CB -0.438 28.289 28.738 -0.019 0.000 0.910 231 Q HN 0.616 8.850 8.270 -0.061 0.000 0.433 232 D N -1.947 118.465 120.400 0.019 0.000 2.123 232 D HA -0.175 nan 4.640 nan 0.000 0.200 232 D C 1.828 178.175 176.300 0.079 0.000 0.976 232 D CA 3.336 57.364 54.000 0.048 0.000 0.831 232 D CB -0.184 40.647 40.800 0.051 0.000 0.974 232 D HN 0.290 8.634 8.370 0.005 0.029 0.469 233 D N -0.121 120.328 120.400 0.081 0.000 2.144 233 D HA -0.217 nan 4.640 nan 0.000 0.200 233 D C 2.464 178.867 176.300 0.173 0.000 0.978 233 D CA 3.276 57.365 54.000 0.149 0.000 0.833 233 D CB -0.057 40.807 40.800 0.106 0.000 0.961 233 D HN -0.532 7.774 8.370 0.046 0.092 0.470 234 I N 0.239 120.860 120.570 0.084 0.000 2.226 234 I HA -0.562 nan 4.170 nan 0.000 0.245 234 I C 1.550 177.738 176.117 0.118 0.000 1.100 234 I CA 4.097 65.454 61.300 0.094 0.000 1.374 234 I CB -0.103 37.918 38.000 0.035 0.000 1.057 234 I HN -0.069 8.162 8.210 0.034 0.000 0.413 235 D N -0.633 119.821 120.400 0.090 0.000 2.149 235 D HA -0.248 nan 4.640 nan 0.000 0.198 235 D C 2.800 179.161 176.300 0.103 0.000 0.990 235 D CA 3.445 57.494 54.000 0.083 0.000 0.839 235 D CB -0.822 40.015 40.800 0.061 0.000 0.948 235 D HN -0.142 8.097 8.370 0.071 0.174 0.460 236 G N -0.605 108.274 108.800 0.131 0.000 2.404 236 G HA2 -0.236 nan 3.960 nan 0.000 0.215 236 G HA3 -0.236 nan 3.960 nan 0.000 0.215 236 G C 1.335 176.334 174.900 0.165 0.000 1.174 236 G CA 1.959 47.140 45.100 0.136 0.000 0.780 236 G HN -0.317 7.946 8.290 0.138 0.110 0.537 237 I N -0.366 120.368 120.570 0.272 0.000 2.394 237 I HA -0.331 nan 4.170 nan 0.000 0.251 237 I C 1.797 178.084 176.117 0.284 0.000 1.136 237 I CA 1.955 63.462 61.300 0.344 0.000 1.425 237 I CB -1.044 37.269 38.000 0.522 0.000 1.079 237 I HN -0.316 8.087 8.210 0.322 0.000 0.425 238 Q N 0.082 120.009 119.800 0.211 0.000 2.170 238 Q HA -0.336 nan 4.340 nan 0.000 0.203 238 Q C 2.087 178.150 176.000 0.105 0.000 0.976 238 Q CA 2.981 58.879 55.803 0.158 0.000 0.858 238 Q CB -0.753 28.056 28.738 0.118 0.000 0.907 238 Q HN -0.179 8.214 8.270 0.206 0.000 0.433 239 A N -1.884 120.981 122.820 0.075 0.000 2.066 239 A HA -0.132 nan 4.320 nan 0.000 0.218 239 A C 0.874 178.441 177.584 -0.028 0.000 1.157 239 A CA 1.902 53.955 52.037 0.027 0.000 0.670 239 A CB -0.104 18.909 19.000 0.022 0.000 0.804 239 A HN -0.326 7.772 8.150 0.092 0.108 0.453 240 I N -3.597 116.930 120.570 -0.073 0.000 2.556 240 I HA -0.189 nan 4.170 nan 0.000 0.251 240 I C 0.664 176.538 176.117 -0.406 0.000 1.105 240 I CA 2.596 63.721 61.300 -0.292 0.000 1.436 240 I CB 0.885 38.608 38.000 -0.461 0.000 1.139 240 I HN -0.880 7.190 8.210 -0.000 0.140 0.438 241 Y N -2.103 118.243 120.300 0.077 0.000 2.800 241 Y HA 0.012 nan 4.550 nan 0.000 0.176 241 Y C 0.319 176.257 175.900 0.065 0.000 0.915 241 Y CA 0.623 58.769 58.100 0.077 0.000 1.372 241 Y CB 1.313 39.832 38.460 0.098 0.000 1.069 241 Y HN -0.021 8.284 8.280 0.041 0.000 0.446 242 G N 0.000 108.968 108.800 0.280 0.000 5.446 242 G HA2 0.000 nan 3.960 nan 0.000 0.244 242 G HA3 0.000 nan 3.960 nan 0.000 0.244 242 G CA 0.000 45.197 45.100 0.161 0.000 0.502 242 G HN 0.000 8.502 8.290 0.353 0.000 0.925