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 1g05_1_A DATA FIRST_RESID 83 DATA SEQUENCE FRTFPGIPKW RKTHLTYRIV NYTPDLPKDA VDSAVEKALK VWEEVTPLTF DATA SEQUENCE SRLYEGEADI MISFAVREHG DFYPFDGPGN VLAHAYAPGP GINGDAHFDD DATA SEQUENCE DEQWTKDTTG TNLFLVAAHE IGHSLGLFHS ANTEALMYPL YHXXXDLTRF DATA SEQUENCE RLSQDDINGI QSLYGPPPD 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 83 F HA 0.000 nan 4.527 nan 0.000 0.279 83 F C 0.000 175.819 175.800 0.031 0.000 0.967 83 F CA 0.000 58.024 58.000 0.040 0.000 1.383 83 F CB 0.000 39.028 39.000 0.046 0.000 1.145 84 R N 1.395 122.060 120.500 0.274 0.000 2.628 84 R HA 0.684 5.023 4.340 -0.001 0.000 0.288 84 R C -1.418 175.012 176.300 0.217 0.000 0.980 84 R CA -0.702 55.509 56.100 0.186 0.000 0.891 84 R CB 2.488 32.899 30.300 0.184 0.000 1.188 84 R HN 0.946 nan 8.270 nan 0.000 0.450 85 T N -0.047 114.612 114.554 0.175 0.000 2.823 85 T HA 0.473 4.823 4.350 -0.001 0.000 0.279 85 T C 0.509 175.222 174.700 0.021 0.000 0.998 85 T CA -0.637 61.520 62.100 0.094 0.000 0.994 85 T CB 0.933 69.884 68.868 0.138 0.000 0.960 85 T HN 0.245 nan 8.240 nan 0.000 0.448 86 F N 3.029 122.956 119.950 -0.038 0.000 2.633 86 F HA 0.209 4.736 4.527 0.000 0.000 0.338 86 F C -1.165 174.543 175.800 -0.154 0.000 1.206 86 F CA -1.184 56.710 58.000 -0.177 0.000 1.378 86 F CB 0.208 39.092 39.000 -0.192 0.000 1.116 86 F HN 0.396 nan 8.300 nan 0.000 0.615 87 P HA 0.100 nan 4.420 nan 0.000 0.271 87 P C 0.326 177.606 177.300 -0.033 0.000 1.220 87 P CA 0.515 63.603 63.100 -0.020 0.000 0.768 87 P CB 0.804 32.469 31.700 -0.058 0.000 0.848 88 G N 4.107 112.888 108.800 -0.032 0.000 2.166 88 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.260 88 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.260 88 G C 0.556 175.428 174.900 -0.047 0.000 0.986 88 G CA -0.078 44.997 45.100 -0.043 0.000 0.683 88 G HN 0.615 nan 8.290 nan 0.000 0.527 89 I N -0.786 119.768 120.570 -0.026 0.000 6.390 89 I HA -0.146 4.024 4.170 -0.001 0.000 0.126 89 I C -1.373 174.697 176.117 -0.077 0.000 1.533 89 I CA 0.650 61.932 61.300 -0.030 0.000 2.474 89 I CB -2.301 35.675 38.000 -0.039 0.000 2.913 89 I HN 0.337 nan 8.210 nan 0.000 0.284 90 P HA 0.265 nan 4.420 nan 0.000 0.266 90 P C -0.074 177.107 177.300 -0.198 0.000 1.215 90 P CA 0.354 63.332 63.100 -0.202 0.000 0.763 90 P CB 1.243 32.756 31.700 -0.312 0.000 0.806 91 K N 3.263 123.549 120.400 -0.190 0.000 2.502 91 K HA 0.340 4.659 4.320 -0.001 0.000 0.257 91 K C -1.025 175.555 176.600 -0.034 0.000 0.938 91 K CA -0.814 55.415 56.287 -0.097 0.000 0.819 91 K CB 1.287 33.724 32.500 -0.105 0.000 1.333 91 K HN 0.230 nan 8.250 nan 0.000 0.434 92 W N 3.483 124.919 121.300 0.226 0.000 2.210 92 W HA 0.221 4.880 4.660 -0.001 0.000 0.330 92 W C 1.283 177.892 176.519 0.150 0.000 1.334 92 W CA -0.259 57.173 57.345 0.144 0.000 1.227 92 W CB 0.597 30.109 29.460 0.087 0.000 1.178 92 W HN 0.508 nan 8.180 nan 0.000 0.560 93 R N 1.637 122.323 120.500 0.310 0.000 2.299 93 R HA -0.020 4.319 4.340 -0.001 0.000 0.197 93 R C 0.407 176.810 176.300 0.171 0.000 0.971 93 R CA 0.600 56.812 56.100 0.188 0.000 1.030 93 R CB 0.047 30.422 30.300 0.125 0.000 0.932 93 R HN 0.483 nan 8.270 nan 0.000 0.477 94 K N -1.304 119.210 120.400 0.191 0.000 2.395 94 K HA 0.257 4.576 4.320 -0.001 0.000 0.245 94 K C 0.477 177.089 176.600 0.019 0.000 1.017 94 K CA -0.515 55.825 56.287 0.089 0.000 0.852 94 K CB 1.586 34.118 32.500 0.054 0.000 1.311 94 K HN -0.206 nan 8.250 nan 0.000 0.452 95 T N -3.481 111.053 114.554 -0.033 0.000 3.040 95 T HA -0.010 4.339 4.350 -0.001 0.000 0.252 95 T C 0.505 175.066 174.700 -0.231 0.000 1.064 95 T CA 0.309 62.335 62.100 -0.123 0.000 1.110 95 T CB -0.275 68.561 68.868 -0.053 0.000 0.921 95 T HN 0.634 nan 8.240 nan 0.000 0.480 96 H N 0.972 119.895 119.070 -0.244 0.000 2.552 96 H HA 0.576 5.131 4.556 -0.001 0.000 0.311 96 H C -1.046 174.075 175.328 -0.345 0.000 1.071 96 H CA -0.603 55.270 56.048 -0.292 0.000 1.307 96 H CB 0.554 30.214 29.762 -0.169 0.000 1.416 96 H HN 0.258 nan 8.280 nan 0.000 0.464 97 L N 3.991 124.657 121.223 -0.929 0.000 2.342 97 L HA 0.317 4.656 4.340 -0.001 0.000 0.271 97 L C 0.510 177.100 176.870 -0.466 0.000 1.008 97 L CA -0.916 53.503 54.840 -0.703 0.000 0.818 97 L CB 2.176 43.752 42.059 -0.805 0.000 1.296 97 L HN 0.621 nan 8.230 nan 0.000 0.427 98 T N -1.505 112.906 114.554 -0.237 0.000 2.925 98 T HA 0.656 5.006 4.350 -0.001 0.000 0.285 98 T C -0.729 174.005 174.700 0.056 0.000 1.021 98 T CA -0.599 61.460 62.100 -0.068 0.000 1.042 98 T CB 1.487 70.314 68.868 -0.069 0.000 1.037 98 T HN 0.505 nan 8.240 nan 0.000 0.481 99 Y N -0.383 119.874 120.300 -0.073 0.000 2.576 99 Y HA 0.844 5.394 4.550 -0.001 0.000 0.346 99 Y C -0.550 175.281 175.900 -0.115 0.000 1.018 99 Y CA -1.616 56.437 58.100 -0.079 0.000 1.050 99 Y CB 1.877 40.284 38.460 -0.087 0.000 1.280 99 Y HN 0.947 nan 8.280 nan 0.000 0.474 100 R N 2.824 123.276 120.500 -0.080 0.000 2.522 100 R HA 0.547 4.886 4.340 -0.001 0.000 0.283 100 R C -2.239 174.022 176.300 -0.064 0.000 1.074 100 R CA -0.620 55.366 56.100 -0.190 0.000 0.925 100 R CB 1.489 31.712 30.300 -0.129 0.000 1.205 100 R HN 0.954 nan 8.270 nan 0.000 0.436 101 I N 5.772 126.281 120.570 -0.102 0.000 2.291 101 I HA 0.121 4.291 4.170 -0.001 0.000 0.290 101 I C 1.093 177.151 176.117 -0.098 0.000 1.050 101 I CA -0.411 60.820 61.300 -0.115 0.000 1.245 101 I CB 1.723 39.627 38.000 -0.160 0.000 1.405 101 I HN 0.528 nan 8.210 nan 0.000 0.478 102 V N 5.461 125.340 119.914 -0.059 0.000 2.453 102 V HA -0.110 4.009 4.120 -0.001 0.000 0.247 102 V C 0.573 176.690 176.094 0.038 0.000 1.048 102 V CA 1.329 63.636 62.300 0.012 0.000 1.049 102 V CB -1.025 30.821 31.823 0.037 0.000 0.672 102 V HN 0.977 nan 8.190 nan 0.000 0.457 103 N N -2.115 116.570 118.700 -0.024 0.000 3.039 103 N HA 0.361 5.101 4.740 -0.001 0.000 0.257 103 N C -1.562 173.886 175.510 -0.102 0.000 1.497 103 N CA -0.904 52.186 53.050 0.067 0.000 0.861 103 N CB 1.201 39.771 38.487 0.138 0.000 1.479 103 N HN 0.013 nan 8.380 nan 0.000 0.547 104 Y N -1.284 119.074 120.300 0.097 0.000 2.477 104 Y HA 0.532 5.081 4.550 -0.001 0.000 0.347 104 Y C 0.471 176.187 175.900 -0.306 0.000 0.981 104 Y CA -0.820 57.246 58.100 -0.057 0.000 1.033 104 Y CB 2.409 40.846 38.460 -0.040 0.000 1.245 104 Y HN 0.658 nan 8.280 nan 0.000 0.455 105 T N 3.109 117.259 114.554 -0.672 0.000 2.913 105 T HA 0.201 4.550 4.350 -0.001 0.000 0.297 105 T C -1.825 172.745 174.700 -0.218 0.000 1.029 105 T CA -1.670 60.053 62.100 -0.629 0.000 1.104 105 T CB 0.833 69.066 68.868 -1.060 0.000 0.964 105 T HN 0.444 nan 8.240 nan 0.000 0.532 106 P HA 0.043 nan 4.420 nan 0.000 0.223 106 P C 0.763 178.044 177.300 -0.032 0.000 1.151 106 P CA 0.472 63.545 63.100 -0.045 0.000 0.787 106 P CB 0.142 31.831 31.700 -0.017 0.000 0.788 107 D N -1.098 119.285 120.400 -0.029 0.000 2.221 107 D HA -0.051 4.588 4.640 -0.001 0.000 0.204 107 D C 0.576 176.887 176.300 0.019 0.000 0.982 107 D CA 1.195 55.205 54.000 0.017 0.000 0.857 107 D CB -0.066 40.789 40.800 0.092 0.000 0.934 107 D HN 0.140 nan 8.370 nan 0.000 0.475 108 L N -0.758 120.464 121.223 -0.003 0.000 2.465 108 L HA 0.397 4.736 4.340 -0.001 0.000 0.257 108 L C -2.366 174.506 176.870 0.003 0.000 0.988 108 L CA -2.295 52.554 54.840 0.015 0.000 0.827 108 L CB 1.873 43.956 42.059 0.040 0.000 1.397 108 L HN -0.331 nan 8.230 nan 0.000 0.410 109 P HA 0.204 nan 4.420 nan 0.000 0.269 109 P C 0.221 177.521 177.300 0.001 0.000 1.209 109 P CA -0.193 62.899 63.100 -0.012 0.000 0.776 109 P CB 0.599 32.293 31.700 -0.009 0.000 0.876 110 K N 1.869 122.232 120.400 -0.062 0.000 2.103 110 K HA -0.195 4.125 4.320 -0.001 0.000 0.207 110 K C 1.466 178.086 176.600 0.033 0.000 1.048 110 K CA 1.891 58.114 56.287 -0.106 0.000 0.930 110 K CB -0.421 31.776 32.500 -0.505 0.000 0.716 110 K HN 0.678 nan 8.250 nan 0.000 0.444 111 D N 0.888 121.288 120.400 0.000 0.000 2.218 111 D HA -0.158 4.482 4.640 -0.001 0.000 0.204 111 D C 1.651 177.984 176.300 0.055 0.000 0.976 111 D CA 1.301 55.321 54.000 0.034 0.000 0.853 111 D CB 0.025 40.831 40.800 0.009 0.000 0.939 111 D HN 0.144 nan 8.370 nan 0.000 0.481 112 A N 0.784 123.635 122.820 0.052 0.000 1.968 112 A HA 0.039 4.359 4.320 -0.001 0.000 0.217 112 A C 2.618 180.244 177.584 0.070 0.000 1.169 112 A CA 0.889 52.956 52.037 0.050 0.000 0.638 112 A CB -0.523 18.503 19.000 0.043 0.000 0.812 112 A HN 0.189 nan 8.150 nan 0.000 0.446 113 V N 0.607 120.590 119.914 0.114 0.000 2.307 113 V HA -0.219 3.900 4.120 -0.001 0.000 0.245 113 V C 2.171 178.324 176.094 0.099 0.000 1.045 113 V CA 2.305 64.674 62.300 0.116 0.000 1.024 113 V CB -0.779 31.176 31.823 0.220 0.000 0.651 113 V HN 0.473 nan 8.190 nan 0.000 0.449 114 D N 0.112 120.617 120.400 0.175 0.000 2.104 114 D HA -0.133 4.506 4.640 -0.001 0.000 0.194 114 D C 2.461 178.809 176.300 0.080 0.000 0.994 114 D CA 1.766 55.859 54.000 0.154 0.000 0.830 114 D CB -0.357 40.555 40.800 0.188 0.000 0.959 114 D HN 0.339 nan 8.370 nan 0.000 0.452 115 S N 0.232 115.967 115.700 0.058 0.000 2.356 115 S HA -0.152 4.318 4.470 -0.001 0.000 0.223 115 S C 2.088 176.689 174.600 0.002 0.000 1.032 115 S CA 1.189 59.400 58.200 0.018 0.000 1.005 115 S CB -0.318 62.882 63.200 0.000 0.000 0.867 115 S HN 0.380 nan 8.310 nan 0.000 0.449 116 A N 1.012 123.846 122.820 0.022 0.000 1.902 116 A HA -0.052 4.268 4.320 -0.001 0.000 0.217 116 A C 2.342 179.959 177.584 0.055 0.000 1.181 116 A CA 1.508 53.586 52.037 0.069 0.000 0.623 116 A CB -0.877 18.167 19.000 0.074 0.000 0.818 116 A HN 0.344 nan 8.150 nan 0.000 0.443 117 V N 0.041 119.933 119.914 -0.037 0.000 2.307 117 V HA -0.269 3.850 4.120 -0.001 0.000 0.245 117 V C 2.412 178.406 176.094 -0.166 0.000 1.045 117 V CA 2.314 64.541 62.300 -0.121 0.000 1.024 117 V CB -0.857 30.882 31.823 -0.139 0.000 0.651 117 V HN 0.650 nan 8.190 nan 0.000 0.449 118 E N -0.091 120.046 120.200 -0.104 0.000 2.085 118 E HA -0.245 4.104 4.350 -0.001 0.000 0.194 118 E C 2.302 178.849 176.600 -0.088 0.000 0.994 118 E CA 1.306 57.636 56.400 -0.115 0.000 0.801 118 E CB -0.154 29.539 29.700 -0.012 0.000 0.743 118 E HN 0.565 nan 8.360 nan 0.000 0.453 119 K N 0.341 120.725 120.400 -0.026 0.000 2.097 119 K HA -0.058 4.261 4.320 -0.001 0.000 0.205 119 K C 2.225 178.935 176.600 0.184 0.000 1.050 119 K CA 0.915 57.208 56.287 0.009 0.000 0.938 119 K CB -0.090 32.312 32.500 -0.164 0.000 0.718 119 K HN 0.044 nan 8.250 nan 0.000 0.442 120 A N 1.552 124.499 122.820 0.210 0.000 1.933 120 A HA -0.139 4.180 4.320 -0.001 0.000 0.218 120 A C 2.121 179.689 177.584 -0.027 0.000 1.175 120 A CA 1.285 53.367 52.037 0.074 0.000 0.628 120 A CB -0.607 18.376 19.000 -0.028 0.000 0.814 120 A HN 0.149 nan 8.150 nan 0.000 0.444 121 L N -0.555 120.555 121.223 -0.190 0.000 2.093 121 L HA -0.168 4.172 4.340 -0.001 0.000 0.208 121 L C 2.482 179.261 176.870 -0.152 0.000 1.085 121 L CA 1.268 55.863 54.840 -0.408 0.000 0.755 121 L CB -0.399 41.135 42.059 -0.876 0.000 0.904 121 L HN 0.275 nan 8.230 nan 0.000 0.435 122 K N -0.051 120.307 120.400 -0.070 0.000 2.103 122 K HA -0.128 4.192 4.320 -0.001 0.000 0.207 122 K C 2.115 178.730 176.600 0.026 0.000 1.048 122 K CA 1.138 57.436 56.287 0.018 0.000 0.930 122 K CB -0.625 31.883 32.500 0.012 0.000 0.716 122 K HN 0.173 nan 8.250 nan 0.000 0.444 123 V N 0.241 120.136 119.914 -0.032 0.000 2.324 123 V HA -0.249 3.870 4.120 -0.001 0.000 0.250 123 V C 1.981 177.919 176.094 -0.261 0.000 1.060 123 V CA 2.052 64.248 62.300 -0.174 0.000 1.042 123 V CB -0.611 30.981 31.823 -0.385 0.000 0.650 123 V HN 0.394 nan 8.190 nan 0.000 0.450 124 W N -0.377 120.967 121.300 0.073 0.000 2.523 124 W HA 0.039 4.697 4.660 -0.003 0.000 0.278 124 W C 2.460 179.057 176.519 0.129 0.000 1.236 124 W CA 0.696 58.098 57.345 0.095 0.000 1.306 124 W CB -0.173 29.343 29.460 0.094 0.000 1.101 124 W HN 0.201 nan 8.180 nan 0.000 0.577 125 E N 1.435 121.858 120.200 0.371 0.000 2.077 125 E HA -0.243 4.106 4.350 -0.001 0.000 0.193 125 E C 1.582 178.283 176.600 0.168 0.000 0.989 125 E CA 1.526 58.101 56.400 0.291 0.000 0.800 125 E CB -0.097 29.788 29.700 0.310 0.000 0.746 125 E HN 0.360 nan 8.360 nan 0.000 0.452 126 E N -0.139 120.136 120.200 0.124 0.000 2.265 126 E HA -0.154 4.195 4.350 -0.001 0.000 0.196 126 E C 1.675 178.321 176.600 0.076 0.000 0.996 126 E CA 1.311 57.757 56.400 0.078 0.000 0.832 126 E CB 0.220 29.947 29.700 0.044 0.000 0.756 126 E HN 0.324 nan 8.360 nan 0.000 0.491 127 V N -2.045 117.933 119.914 0.105 0.000 3.176 127 V HA 0.251 4.370 4.120 -0.001 0.000 0.332 127 V C 0.137 176.310 176.094 0.132 0.000 1.414 127 V CA 0.091 62.453 62.300 0.103 0.000 1.133 127 V CB 0.006 31.883 31.823 0.090 0.000 1.088 127 V HN 0.118 nan 8.190 nan 0.000 0.473 128 T N -3.852 110.782 114.554 0.133 0.000 2.762 128 T HA 0.601 4.951 4.350 -0.001 0.000 0.301 128 T C -2.959 171.786 174.700 0.074 0.000 1.299 128 T CA -1.009 61.166 62.100 0.124 0.000 1.005 128 T CB 1.550 70.505 68.868 0.145 0.000 1.377 128 T HN -0.028 nan 8.240 nan 0.000 0.504 129 P HA 0.302 nan 4.420 nan 0.000 0.249 129 P C -0.129 177.138 177.300 -0.055 0.000 1.229 129 P CA -0.268 62.843 63.100 0.017 0.000 0.788 129 P CB -0.077 31.644 31.700 0.034 0.000 1.072 130 L N 1.049 122.196 121.223 -0.126 0.000 2.453 130 L HA 0.175 4.514 4.340 -0.001 0.000 0.272 130 L C 1.109 177.774 176.870 -0.342 0.000 1.182 130 L CA 0.805 55.440 54.840 -0.340 0.000 0.858 130 L CB -0.490 41.280 42.059 -0.482 0.000 1.120 130 L HN 0.062 nan 8.230 nan 0.000 0.474 131 T N -0.083 114.180 114.554 -0.486 0.000 2.916 131 T HA 0.794 5.143 4.350 -0.001 0.000 0.292 131 T C -0.590 173.669 174.700 -0.735 0.000 1.055 131 T CA -0.684 61.233 62.100 -0.305 0.000 1.009 131 T CB 1.498 70.415 68.868 0.082 0.000 1.118 131 T HN 0.100 nan 8.240 nan 0.000 0.497 132 F N 0.671 120.544 119.950 -0.129 0.000 2.588 132 F HA 0.740 5.266 4.527 -0.002 0.000 0.310 132 F C 0.354 176.180 175.800 0.043 0.000 1.082 132 F CA -0.644 57.228 58.000 -0.214 0.000 0.929 132 F CB 2.708 41.657 39.000 -0.086 0.000 1.254 132 F HN 0.985 nan 8.300 nan 0.000 0.455 133 S N 1.533 117.366 115.700 0.221 0.000 2.588 133 S HA 0.710 5.179 4.470 -0.001 0.000 0.275 133 S C -1.310 173.261 174.600 -0.050 0.000 1.130 133 S CA -1.078 57.266 58.200 0.240 0.000 0.855 133 S CB 2.413 65.815 63.200 0.337 0.000 1.116 133 S HN 0.789 nan 8.310 nan 0.000 0.472 134 R N 0.734 121.069 120.500 -0.275 0.000 2.474 134 R HA 0.727 5.066 4.340 -0.001 0.000 0.295 134 R C -1.605 174.389 176.300 -0.510 0.000 0.980 134 R CA -0.697 54.940 56.100 -0.772 0.000 0.934 134 R CB 0.658 30.471 30.300 -0.812 0.000 1.101 134 R HN 0.608 nan 8.270 nan 0.000 0.469 135 L N 3.467 124.329 121.223 -0.602 0.000 2.341 135 L HA 0.377 4.717 4.340 -0.001 0.000 0.267 135 L C -0.650 175.893 176.870 -0.545 0.000 1.009 135 L CA -0.333 54.290 54.840 -0.361 0.000 0.819 135 L CB 1.755 43.704 42.059 -0.184 0.000 1.323 135 L HN 0.730 nan 8.230 nan 0.000 0.425 136 Y N -0.384 119.887 120.300 -0.048 0.000 2.527 136 Y HA 0.315 4.864 4.550 -0.001 0.000 0.247 136 Y C 0.261 176.161 175.900 -0.000 0.000 1.138 136 Y CA -0.432 57.658 58.100 -0.017 0.000 1.228 136 Y CB 0.728 39.185 38.460 -0.005 0.000 1.252 136 Y HN 0.586 nan 8.280 nan 0.000 0.531 137 E N -1.435 118.822 120.200 0.096 0.000 2.423 137 E HA 0.569 4.919 4.350 -0.001 0.000 0.280 137 E C -0.002 176.618 176.600 0.033 0.000 1.030 137 E CA -0.822 55.619 56.400 0.068 0.000 0.812 137 E CB 1.680 31.425 29.700 0.075 0.000 1.313 137 E HN 0.093 nan 8.360 nan 0.000 0.456 138 G N 0.939 109.756 108.800 0.029 0.000 2.796 138 G HA2 -0.167 3.792 3.960 -0.001 0.000 0.226 138 G HA3 -0.167 3.792 3.960 -0.001 0.000 0.226 138 G C -0.946 173.963 174.900 0.014 0.000 1.381 138 G CA -0.254 44.858 45.100 0.020 0.000 0.867 138 G HN 0.534 nan 8.290 nan 0.000 0.552 139 E N 0.543 120.751 120.200 0.014 0.000 2.046 139 E HA 0.577 4.927 4.350 -0.001 0.000 0.279 139 E C 0.817 177.423 176.600 0.010 0.000 0.989 139 E CA 0.342 56.753 56.400 0.018 0.000 0.798 139 E CB 1.042 30.757 29.700 0.025 0.000 1.086 139 E HN 1.028 nan 8.360 nan 0.000 0.399 140 A N 3.120 125.940 122.820 0.000 0.000 2.271 140 A HA 0.178 4.498 4.320 -0.001 0.000 0.288 140 A C 0.918 178.508 177.584 0.010 0.000 1.094 140 A CA -0.474 51.553 52.037 -0.017 0.000 0.828 140 A CB 0.493 19.465 19.000 -0.047 0.000 1.091 140 A HN 0.459 nan 8.150 nan 0.000 0.493 141 D N 0.067 120.447 120.400 -0.033 0.000 2.104 141 D HA -0.112 4.527 4.640 -0.001 0.000 0.194 141 D C 0.344 176.692 176.300 0.080 0.000 0.994 141 D CA 1.709 55.686 54.000 -0.038 0.000 0.830 141 D CB -0.099 40.452 40.800 -0.414 0.000 0.959 141 D HN 0.505 nan 8.370 nan 0.000 0.452 142 I N 1.985 122.589 120.570 0.055 0.000 2.347 142 I HA 0.098 4.268 4.170 -0.001 0.000 0.283 142 I C -0.081 176.109 176.117 0.123 0.000 1.058 142 I CA -0.351 61.024 61.300 0.125 0.000 1.202 142 I CB 0.833 38.902 38.000 0.115 0.000 1.386 142 I HN -0.251 nan 8.210 nan 0.000 0.475 143 M N 6.894 126.569 119.600 0.124 0.000 2.146 143 M HA 0.452 4.931 4.480 -0.001 0.000 0.357 143 M C -0.336 176.058 176.300 0.157 0.000 1.261 143 M CA -0.112 55.258 55.300 0.116 0.000 1.106 143 M CB 1.168 33.838 32.600 0.115 0.000 1.612 143 M HN 0.386 nan 8.290 nan 0.000 0.470 144 I N 2.970 123.610 120.570 0.115 0.000 2.378 144 I HA 0.436 4.606 4.170 -0.001 0.000 0.291 144 I C -0.019 176.114 176.117 0.027 0.000 0.992 144 I CA -0.263 61.102 61.300 0.108 0.000 1.154 144 I CB 1.791 39.804 38.000 0.022 0.000 1.315 144 I HN 0.759 nan 8.210 nan 0.000 0.448 145 S N 4.698 120.439 115.700 0.068 0.000 2.607 145 S HA 0.676 5.145 4.470 -0.001 0.000 0.273 145 S C -1.041 173.476 174.600 -0.138 0.000 1.148 145 S CA -0.864 57.323 58.200 -0.022 0.000 0.833 145 S CB 1.636 64.870 63.200 0.056 0.000 1.130 145 S HN 0.262 nan 8.310 nan 0.000 0.470 146 F N 0.789 120.755 119.950 0.027 0.000 2.422 146 F HA 0.861 5.387 4.527 -0.001 0.000 0.333 146 F C 0.716 176.546 175.800 0.049 0.000 1.095 146 F CA 0.034 58.061 58.000 0.045 0.000 1.038 146 F CB 1.948 40.934 39.000 -0.023 0.000 1.156 146 F HN 1.081 nan 8.300 nan 0.000 0.483 147 A N 1.504 124.466 122.820 0.237 0.000 2.609 147 A HA 0.882 5.201 4.320 -0.001 0.000 0.291 147 A C -1.917 175.812 177.584 0.241 0.000 1.096 147 A CA -0.724 51.396 52.037 0.139 0.000 0.684 147 A CB 1.564 20.437 19.000 -0.213 0.000 1.282 147 A HN 0.492 nan 8.150 nan 0.000 0.412 148 V N 2.020 122.080 119.914 0.243 0.000 2.841 148 V HA 0.640 4.760 4.120 -0.001 0.000 0.310 148 V C 0.397 176.680 176.094 0.316 0.000 1.090 148 V CA -0.826 61.642 62.300 0.280 0.000 0.930 148 V CB 1.727 33.661 31.823 0.185 0.000 1.014 148 V HN 1.138 nan 8.190 nan 0.000 0.425 149 R N 1.394 122.101 120.500 0.345 0.000 3.726 149 R HA -0.189 4.151 4.340 -0.001 0.000 0.510 149 R C 0.256 176.740 176.300 0.307 0.000 0.241 149 R CA 1.001 57.268 56.100 0.279 0.000 1.592 149 R CB -0.947 29.459 30.300 0.177 0.000 0.955 149 R HN 0.812 nan 8.270 nan 0.000 0.585 150 E N 3.511 123.815 120.200 0.173 0.000 2.366 150 E HA 0.019 4.369 4.350 -0.001 0.000 0.266 150 E C 0.845 177.518 176.600 0.122 0.000 1.015 150 E CA 0.464 56.909 56.400 0.075 0.000 0.906 150 E CB 0.084 29.793 29.700 0.015 0.000 0.979 150 E HN 0.614 nan 8.360 nan 0.000 0.443 151 H N 1.370 120.434 119.070 -0.010 0.000 2.777 151 H HA 0.293 4.848 4.556 -0.001 0.000 0.244 151 H C 0.779 176.071 175.328 -0.060 0.000 1.185 151 H CA 0.092 56.125 56.048 -0.024 0.000 0.945 151 H CB 0.322 30.070 29.762 -0.024 0.000 1.994 151 H HN 0.676 nan 8.280 nan 0.000 0.638 152 G N 1.545 110.224 108.800 -0.203 0.000 2.148 152 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.203 152 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.203 152 G C -0.503 174.247 174.900 -0.250 0.000 0.993 152 G CA 0.188 45.179 45.100 -0.182 0.000 0.661 152 G HN 0.781 nan 8.290 nan 0.000 0.518 153 D N -1.592 118.592 120.400 -0.360 0.000 2.652 153 D HA 0.621 5.260 4.640 -0.001 0.000 0.285 153 D C 0.392 176.485 176.300 -0.345 0.000 1.173 153 D CA -1.418 52.417 54.000 -0.275 0.000 0.981 153 D CB -0.122 40.722 40.800 0.073 0.000 1.440 153 D HN -0.079 nan 8.370 nan 0.000 0.485 154 F N -1.339 118.528 119.950 -0.137 0.000 2.773 154 F HA 0.214 4.740 4.527 -0.001 0.000 0.304 154 F C -0.043 175.295 175.800 -0.769 0.000 1.129 154 F CA -0.088 57.639 58.000 -0.455 0.000 1.378 154 F CB 0.018 38.659 39.000 -0.598 0.000 1.095 154 F HN 0.142 nan 8.300 nan 0.000 0.565 155 Y N 0.996 121.311 120.300 0.025 0.000 2.748 155 Y HA 0.304 4.854 4.550 -0.001 0.000 0.359 155 Y C -2.373 173.546 175.900 0.032 0.000 1.030 155 Y CA -3.637 54.485 58.100 0.036 0.000 1.169 155 Y CB -0.312 38.123 38.460 -0.042 0.000 1.127 155 Y HN -0.153 nan 8.280 nan 0.000 0.644 156 P HA -0.026 nan 4.420 nan 0.000 0.269 156 P C -0.045 177.384 177.300 0.216 0.000 1.209 156 P CA 0.341 63.502 63.100 0.103 0.000 0.776 156 P CB 1.029 32.783 31.700 0.090 0.000 0.876 157 F N 1.372 121.534 119.950 0.352 0.000 2.435 157 F HA 0.041 4.567 4.527 -0.001 0.000 0.316 157 F C 1.720 177.612 175.800 0.154 0.000 1.220 157 F CA -0.109 58.018 58.000 0.212 0.000 1.241 157 F CB 0.521 39.592 39.000 0.118 0.000 1.234 157 F HN 0.333 nan 8.300 nan 0.000 0.569 158 D N -0.197 120.416 120.400 0.355 0.000 2.593 158 D HA 0.357 4.996 4.640 -0.001 0.000 0.241 158 D C 0.472 176.848 176.300 0.127 0.000 1.257 158 D CA 0.166 54.287 54.000 0.201 0.000 0.828 158 D CB 0.129 41.033 40.800 0.172 0.000 1.049 158 D HN 0.766 nan 8.370 nan 0.000 0.490 159 G N 0.888 109.762 108.800 0.123 0.000 2.681 159 G HA2 -0.187 3.772 3.960 -0.001 0.000 0.220 159 G HA3 -0.187 3.772 3.960 -0.001 0.000 0.220 159 G C -2.697 172.215 174.900 0.020 0.000 1.353 159 G CA -0.856 44.284 45.100 0.068 0.000 0.872 159 G HN 0.238 nan 8.290 nan 0.000 0.557 160 P HA 0.433 nan 4.420 nan 0.000 0.265 160 P C 0.945 178.213 177.300 -0.054 0.000 1.193 160 P CA 2.050 65.123 63.100 -0.045 0.000 0.765 160 P CB 0.586 32.262 31.700 -0.039 0.000 0.823 161 G N 2.962 111.706 108.800 -0.094 0.000 2.750 161 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.228 161 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.228 161 G C 0.164 175.020 174.900 -0.074 0.000 1.367 161 G CA 0.001 45.040 45.100 -0.102 0.000 0.871 161 G HN 0.619 nan 8.290 nan 0.000 0.560 162 N N -2.536 116.119 118.700 -0.076 0.000 1.742 162 N HA -0.256 4.483 4.740 -0.001 0.000 0.162 162 N C 0.829 176.321 175.510 -0.030 0.000 0.678 162 N CA 1.732 54.755 53.050 -0.044 0.000 1.210 162 N CB -1.404 37.081 38.487 -0.003 0.000 1.358 162 N HN 1.558 nan 8.380 nan 0.000 0.440 163 V N 2.936 122.871 119.914 0.036 0.000 2.479 163 V HA 0.053 4.172 4.120 -0.001 0.000 0.281 163 V C 1.687 177.771 176.094 -0.016 0.000 1.031 163 V CA 0.362 62.712 62.300 0.083 0.000 1.038 163 V CB 0.449 32.417 31.823 0.241 0.000 0.981 163 V HN 0.323 nan 8.190 nan 0.000 0.478 164 L N 4.069 125.279 121.223 -0.022 0.000 2.408 164 L HA 0.553 4.892 4.340 -0.001 0.000 0.215 164 L C 0.838 177.690 176.870 -0.030 0.000 1.081 164 L CA 0.855 55.675 54.840 -0.034 0.000 0.840 164 L CB 0.051 42.132 42.059 0.035 0.000 1.002 164 L HN 0.782 nan 8.230 nan 0.000 0.468 165 A N -0.814 121.981 122.820 -0.040 0.000 2.544 165 A HA 0.584 4.904 4.320 -0.001 0.000 0.291 165 A C -1.557 176.111 177.584 0.140 0.000 1.055 165 A CA -0.589 51.360 52.037 -0.145 0.000 0.651 165 A CB 0.905 19.669 19.000 -0.393 0.000 1.296 165 A HN 0.331 nan 8.150 nan 0.000 0.431 166 H N -1.171 117.997 119.070 0.164 0.000 3.037 166 H HA 0.870 5.426 4.556 -0.001 0.000 0.355 166 H C -0.800 174.448 175.328 -0.134 0.000 1.263 166 H CA -0.692 55.385 56.048 0.048 0.000 1.129 166 H CB 1.736 31.513 29.762 0.025 0.000 1.861 166 H HN 1.756 nan 8.280 nan 0.000 0.546 167 A N 1.666 124.472 122.820 -0.022 0.000 2.549 167 A HA 0.533 4.852 4.320 -0.001 0.000 0.297 167 A C -2.139 175.290 177.584 -0.258 0.000 1.061 167 A CA -0.767 51.225 52.037 -0.074 0.000 0.690 167 A CB 1.522 20.568 19.000 0.076 0.000 1.287 167 A HN 0.539 nan 8.150 nan 0.000 0.402 168 Y N 0.945 121.155 120.300 -0.150 0.000 2.352 168 Y HA 0.569 5.118 4.550 -0.001 0.000 0.326 168 Y C 1.081 176.835 175.900 -0.243 0.000 1.166 168 Y CA 0.367 58.325 58.100 -0.237 0.000 1.182 168 Y CB 1.528 39.852 38.460 -0.227 0.000 1.216 168 Y HN 0.942 nan 8.280 nan 0.000 0.474 169 A N 4.131 126.744 122.820 -0.346 0.000 2.429 169 A HA 0.311 4.630 4.320 -0.001 0.000 0.242 169 A C -2.451 174.869 177.584 -0.441 0.000 1.088 169 A CA -1.306 50.391 52.037 -0.567 0.000 0.784 169 A CB -0.570 17.653 19.000 -1.294 0.000 1.038 169 A HN 0.519 nan 8.150 nan 0.000 0.501 170 P HA 0.364 nan 4.420 nan 0.000 0.266 170 P C 0.483 177.231 177.300 -0.920 0.000 1.193 170 P CA 1.560 63.953 63.100 -1.178 0.000 0.770 170 P CB 0.499 31.377 31.700 -1.369 0.000 0.836 171 G N 1.928 110.081 108.800 -1.078 0.000 2.369 171 G HA2 0.232 4.192 3.960 -0.001 0.000 0.293 171 G HA3 0.232 4.192 3.960 -0.001 0.000 0.293 171 G C -3.342 171.444 174.900 -0.190 0.000 1.301 171 G CA -0.811 44.001 45.100 -0.480 0.000 0.913 171 G HN 0.379 nan 8.290 nan 0.000 0.540 172 P HA 0.538 nan 4.420 nan 0.000 0.278 172 P C 1.203 178.495 177.300 -0.014 0.000 1.266 172 P CA 1.358 64.469 63.100 0.019 0.000 0.807 172 P CB 1.158 32.861 31.700 0.005 0.000 1.094 173 G N 1.232 110.038 108.800 0.010 0.000 2.629 173 G HA2 -0.382 3.577 3.960 -0.001 0.000 0.313 173 G HA3 -0.382 3.577 3.960 -0.001 0.000 0.313 173 G C 1.032 175.899 174.900 -0.056 0.000 1.217 173 G CA 0.417 45.504 45.100 -0.022 0.000 0.994 173 G HN 0.561 nan 8.290 nan 0.000 0.549 174 I N 2.156 122.634 120.570 -0.153 0.000 2.614 174 I HA -0.021 4.148 4.170 -0.001 0.000 0.258 174 I C 1.158 177.055 176.117 -0.366 0.000 1.189 174 I CA 0.771 61.888 61.300 -0.306 0.000 1.462 174 I CB -0.466 37.233 38.000 -0.502 0.000 1.092 174 I HN 0.480 nan 8.210 nan 0.000 0.442 175 N N 0.624 119.184 118.700 -0.233 0.000 2.395 175 N HA 0.179 4.918 4.740 -0.001 0.000 0.246 175 N C 0.952 176.477 175.510 0.025 0.000 1.246 175 N CA 1.354 54.319 53.050 -0.142 0.000 0.879 175 N CB 0.456 38.823 38.487 -0.201 0.000 1.098 175 N HN 0.353 nan 8.380 nan 0.000 0.444 176 G N 0.359 109.216 108.800 0.095 0.000 2.284 176 G HA2 -0.296 3.664 3.960 -0.001 0.000 0.261 176 G HA3 -0.296 3.664 3.960 -0.001 0.000 0.261 176 G C -0.279 174.772 174.900 0.252 0.000 0.997 176 G CA 0.309 45.607 45.100 0.330 0.000 0.621 176 G HN 0.615 nan 8.290 nan 0.000 0.534 177 D N 0.932 121.432 120.400 0.167 0.000 2.362 177 D HA 0.625 5.264 4.640 -0.001 0.000 0.242 177 D C 0.493 176.856 176.300 0.105 0.000 1.132 177 D CA 1.001 55.080 54.000 0.133 0.000 0.907 177 D CB 1.332 42.173 40.800 0.070 0.000 1.195 177 D HN 0.880 nan 8.370 nan 0.000 0.429 178 A N 1.761 124.640 122.820 0.099 0.000 2.343 178 A HA 0.524 4.844 4.320 -0.001 0.000 0.308 178 A C -1.112 176.576 177.584 0.174 0.000 1.092 178 A CA -0.642 51.425 52.037 0.050 0.000 0.751 178 A CB 0.659 19.729 19.000 0.116 0.000 1.203 178 A HN 0.675 nan 8.150 nan 0.000 0.452 179 H N 0.700 119.806 119.070 0.060 0.000 2.495 179 H HA 0.598 5.154 4.556 -0.001 0.000 0.348 179 H C -1.594 173.610 175.328 -0.207 0.000 1.113 179 H CA -0.545 55.553 56.048 0.083 0.000 1.195 179 H CB 1.912 31.805 29.762 0.218 0.000 1.521 179 H HN 0.562 nan 8.280 nan 0.000 0.509 180 F N 1.028 120.933 119.950 -0.075 0.000 2.467 180 F HA 0.103 4.630 4.527 -0.001 0.000 0.336 180 F C 0.240 175.907 175.800 -0.221 0.000 1.123 180 F CA -1.013 56.812 58.000 -0.292 0.000 0.964 180 F CB 1.362 39.839 39.000 -0.872 0.000 1.136 180 F HN 0.515 nan 8.300 nan 0.000 0.447 181 D N 2.566 122.743 120.400 -0.372 0.000 2.346 181 D HA -0.019 4.620 4.640 -0.001 0.000 0.260 181 D C 0.625 177.099 176.300 0.290 0.000 1.252 181 D CA 0.389 54.093 54.000 -0.493 0.000 0.895 181 D CB 0.629 40.911 40.800 -0.864 0.000 1.097 181 D HN 0.469 nan 8.370 nan 0.000 0.489 182 D N 2.361 122.952 120.400 0.319 0.000 2.363 182 D HA -0.078 4.561 4.640 -0.001 0.000 0.226 182 D C 0.427 176.834 176.300 0.178 0.000 1.020 182 D CA 0.212 54.448 54.000 0.393 0.000 0.892 182 D CB 0.342 41.315 40.800 0.288 0.000 0.900 182 D HN 0.421 nan 8.370 nan 0.000 0.531 183 D N 0.433 120.885 120.400 0.085 0.000 2.349 183 D HA -0.030 4.609 4.640 -0.001 0.000 0.224 183 D C 0.330 176.584 176.300 -0.075 0.000 1.029 183 D CA 0.447 54.456 54.000 0.015 0.000 0.879 183 D CB 0.381 41.194 40.800 0.022 0.000 0.906 183 D HN 0.269 nan 8.370 nan 0.000 0.528 184 E N 0.289 120.395 120.200 -0.156 0.000 2.283 184 E HA 0.217 4.566 4.350 -0.001 0.000 0.267 184 E C -0.042 176.275 176.600 -0.472 0.000 1.045 184 E CA -0.601 55.540 56.400 -0.431 0.000 0.884 184 E CB 0.813 30.008 29.700 -0.841 0.000 1.106 184 E HN -0.124 nan 8.360 nan 0.000 0.408 185 Q N 1.315 120.852 119.800 -0.439 0.000 2.456 185 Q HA 0.172 4.511 4.340 -0.001 0.000 0.234 185 Q C -1.535 174.268 176.000 -0.328 0.000 1.061 185 Q CA -0.239 55.403 55.803 -0.269 0.000 0.896 185 Q CB 0.074 28.726 28.738 -0.144 0.000 1.233 185 Q HN 0.356 nan 8.270 nan 0.000 0.506 186 W N 3.248 124.561 121.300 0.022 0.000 2.303 186 W HA 0.279 4.938 4.660 -0.002 0.000 0.318 186 W C 0.562 177.090 176.519 0.014 0.000 1.362 186 W CA -0.222 57.147 57.345 0.040 0.000 1.234 186 W CB 0.702 30.204 29.460 0.070 0.000 1.248 186 W HN 0.529 nan 8.180 nan 0.000 0.546 187 T N -0.680 114.006 114.554 0.219 0.000 2.916 187 T HA 0.366 4.715 4.350 -0.001 0.000 0.292 187 T C 0.687 175.463 174.700 0.127 0.000 1.064 187 T CA -1.173 61.002 62.100 0.126 0.000 1.011 187 T CB 1.953 70.851 68.868 0.050 0.000 1.152 187 T HN 0.566 nan 8.240 nan 0.000 0.510 188 K N -0.015 120.434 120.400 0.081 0.000 2.418 188 K HA 0.135 4.455 4.320 -0.001 0.000 0.195 188 K C -0.092 176.534 176.600 0.044 0.000 1.035 188 K CA 0.311 56.636 56.287 0.063 0.000 1.003 188 K CB -0.170 32.352 32.500 0.037 0.000 0.793 188 K HN 0.739 nan 8.250 nan 0.000 0.494 189 D N 0.508 120.929 120.400 0.036 0.000 2.726 189 D HA -0.018 4.621 4.640 -0.001 0.000 0.241 189 D C 0.509 176.817 176.300 0.013 0.000 1.150 189 D CA -0.366 53.648 54.000 0.022 0.000 1.089 189 D CB 0.138 40.947 40.800 0.014 0.000 1.260 189 D HN -0.039 nan 8.370 nan 0.000 0.637 190 T N -3.772 110.787 114.554 0.007 0.000 3.186 190 T HA 0.138 4.487 4.350 -0.001 0.000 0.257 190 T C 1.191 175.895 174.700 0.006 0.000 1.029 190 T CA 0.468 62.567 62.100 -0.002 0.000 0.916 190 T CB -1.043 67.834 68.868 0.015 0.000 1.041 190 T HN 0.489 nan 8.240 nan 0.000 0.562 191 T N -2.061 112.495 114.554 0.003 0.000 3.023 191 T HA 0.381 4.730 4.350 -0.001 0.000 0.266 191 T C 1.287 175.978 174.700 -0.015 0.000 1.093 191 T CA 0.507 62.606 62.100 -0.002 0.000 1.129 191 T CB -0.079 68.789 68.868 -0.001 0.000 0.899 191 T HN 0.519 nan 8.240 nan 0.000 0.491 192 G N 0.528 109.313 108.800 -0.025 0.000 3.291 192 G HA2 0.510 4.470 3.960 -0.001 0.000 0.173 192 G HA3 0.510 4.470 3.960 -0.001 0.000 0.173 192 G C -1.028 173.832 174.900 -0.067 0.000 1.099 192 G CA -0.537 44.525 45.100 -0.063 0.000 0.794 192 G HN 0.209 nan 8.290 nan 0.000 0.651 193 T N 1.339 115.789 114.554 -0.173 0.000 2.743 193 T HA 0.320 4.669 4.350 -0.001 0.000 0.293 193 T C -0.009 174.669 174.700 -0.036 0.000 0.945 193 T CA -0.151 61.838 62.100 -0.184 0.000 1.030 193 T CB 0.795 69.308 68.868 -0.592 0.000 0.912 193 T HN 0.416 nan 8.240 nan 0.000 0.483 194 N N 2.838 121.498 118.700 -0.066 0.000 2.431 194 N HA 0.078 4.817 4.740 -0.001 0.000 0.265 194 N C 1.071 176.754 175.510 0.289 0.000 1.184 194 N CA -0.375 52.717 53.050 0.069 0.000 0.943 194 N CB 0.455 38.905 38.487 -0.062 0.000 1.080 194 N HN 0.445 nan 8.380 nan 0.000 0.477 195 L N 5.532 127.001 121.223 0.410 0.000 2.046 195 L HA -0.032 4.307 4.340 -0.001 0.000 0.208 195 L C 1.640 178.608 176.870 0.163 0.000 1.077 195 L CA 1.713 56.757 54.840 0.340 0.000 0.747 195 L CB -0.950 41.214 42.059 0.175 0.000 0.896 195 L HN 0.744 nan 8.230 nan 0.000 0.432 196 F N -0.550 119.413 119.950 0.022 0.000 2.102 196 F HA -0.231 4.295 4.527 -0.001 0.000 0.298 196 F C 2.190 177.960 175.800 -0.049 0.000 1.105 196 F CA 1.932 59.897 58.000 -0.059 0.000 1.239 196 F CB -0.569 38.359 39.000 -0.120 0.000 0.991 196 F HN 0.092 nan 8.300 nan 0.000 0.474 197 L N -0.430 120.573 121.223 -0.367 0.000 2.056 197 L HA -0.160 4.180 4.340 -0.001 0.000 0.207 197 L C 2.291 179.135 176.870 -0.043 0.000 1.078 197 L CA 1.222 55.801 54.840 -0.436 0.000 0.749 197 L CB -0.379 41.598 42.059 -0.136 0.000 0.901 197 L HN 0.087 nan 8.230 nan 0.000 0.433 198 V N -0.129 119.917 119.914 0.220 0.000 2.358 198 V HA -0.233 3.886 4.120 -0.001 0.000 0.246 198 V C 2.730 179.047 176.094 0.372 0.000 1.047 198 V CA 1.533 64.113 62.300 0.467 0.000 1.035 198 V CB -0.772 31.442 31.823 0.652 0.000 0.658 198 V HN 0.539 nan 8.190 nan 0.000 0.452 199 A N 0.175 123.162 122.820 0.278 0.000 1.902 199 A HA -0.144 4.176 4.320 -0.001 0.000 0.217 199 A C 2.442 180.094 177.584 0.113 0.000 1.181 199 A CA 2.145 54.342 52.037 0.265 0.000 0.623 199 A CB -0.813 18.210 19.000 0.038 0.000 0.818 199 A HN 0.562 nan 8.150 nan 0.000 0.443 200 A N -0.911 121.852 122.820 -0.096 0.000 1.902 200 A HA -0.198 4.121 4.320 -0.001 0.000 0.217 200 A C 2.023 179.720 177.584 0.187 0.000 1.181 200 A CA 2.166 54.159 52.037 -0.073 0.000 0.623 200 A CB -0.926 17.740 19.000 -0.556 0.000 0.818 200 A HN 0.815 nan 8.150 nan 0.000 0.443 201 H N -0.249 118.798 119.070 -0.038 0.000 2.293 201 H HA -0.095 4.461 4.556 -0.001 0.000 0.300 201 H C 1.974 177.232 175.328 -0.115 0.000 1.082 201 H CA 1.880 57.847 56.048 -0.133 0.000 1.308 201 H CB 0.058 29.531 29.762 -0.483 0.000 1.375 201 H HN 0.396 nan 8.280 nan 0.000 0.495 202 E N 0.434 120.707 120.200 0.122 0.000 2.110 202 E HA -0.140 4.209 4.350 -0.001 0.000 0.193 202 E C 2.501 179.113 176.600 0.021 0.000 0.988 202 E CA 1.067 57.523 56.400 0.092 0.000 0.804 202 E CB -0.160 29.570 29.700 0.051 0.000 0.745 202 E HN 0.634 nan 8.360 nan 0.000 0.458 203 I N 0.933 121.528 120.570 0.043 0.000 2.394 203 I HA -0.159 4.010 4.170 -0.001 0.000 0.251 203 I C 2.448 178.410 176.117 -0.258 0.000 1.136 203 I CA 1.041 62.327 61.300 -0.023 0.000 1.425 203 I CB -0.491 37.530 38.000 0.034 0.000 1.079 203 I HN 0.102 nan 8.210 nan 0.000 0.425 204 G N 0.280 108.862 108.800 -0.364 0.000 2.440 204 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.218 204 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.218 204 G C 1.501 176.170 174.900 -0.386 0.000 1.154 204 G CA 0.811 45.470 45.100 -0.735 0.000 0.767 204 G HN 0.358 nan 8.290 nan 0.000 0.552 205 H N 0.821 119.801 119.070 -0.151 0.000 2.357 205 H HA 0.015 4.570 4.556 -0.001 0.000 0.301 205 H C 3.016 178.413 175.328 0.114 0.000 1.082 205 H CA 1.340 57.419 56.048 0.053 0.000 1.342 205 H CB -0.564 29.236 29.762 0.064 0.000 1.389 205 H HN 0.283 nan 8.280 nan 0.000 0.511 206 S N 0.570 116.374 115.700 0.174 0.000 2.440 206 S HA -0.069 4.401 4.470 -0.001 0.000 0.238 206 S C 2.107 176.896 174.600 0.316 0.000 1.010 206 S CA 0.677 59.005 58.200 0.214 0.000 0.972 206 S CB -0.139 63.188 63.200 0.211 0.000 0.774 206 S HN 0.287 nan 8.310 nan 0.000 0.501 207 L N 0.010 121.339 121.223 0.177 0.000 2.607 207 L HA 0.297 4.636 4.340 -0.001 0.000 0.228 207 L C 1.610 178.641 176.870 0.269 0.000 1.123 207 L CA 0.374 55.381 54.840 0.278 0.000 0.890 207 L CB -0.029 42.035 42.059 0.008 0.000 1.103 207 L HN 0.474 nan 8.230 nan 0.000 0.468 208 G N 0.050 108.991 108.800 0.234 0.000 2.184 208 G HA2 -0.191 3.769 3.960 -0.001 0.000 0.206 208 G HA3 -0.191 3.769 3.960 -0.001 0.000 0.206 208 G C 0.059 175.152 174.900 0.322 0.000 0.995 208 G CA -0.559 44.756 45.100 0.358 0.000 0.651 208 G HN 0.122 nan 8.290 nan 0.000 0.511 209 L N 0.282 121.563 121.223 0.097 0.000 2.375 209 L HA 0.794 5.134 4.340 -0.001 0.000 0.271 209 L C 0.632 177.371 176.870 -0.218 0.000 1.107 209 L CA -1.005 53.784 54.840 -0.084 0.000 0.806 209 L CB 0.992 42.956 42.059 -0.158 0.000 1.146 209 L HN 0.105 nan 8.230 nan 0.000 0.447 210 F N 0.382 120.022 119.950 -0.517 0.000 2.697 210 F HA 0.417 4.943 4.527 -0.002 0.000 0.386 210 F C 0.260 175.924 175.800 -0.225 0.000 1.154 210 F CA -1.207 56.401 58.000 -0.653 0.000 1.108 210 F CB 0.836 39.338 39.000 -0.830 0.000 1.429 210 F HN 0.327 nan 8.300 nan 0.000 0.509 211 H N 0.508 119.029 119.070 -0.916 0.000 2.803 211 H HA 0.302 4.857 4.556 -0.002 0.000 0.330 211 H C -0.120 175.050 175.328 -0.263 0.000 1.057 211 H CA 0.008 55.744 56.048 -0.520 0.000 1.458 211 H CB 0.904 30.279 29.762 -0.645 0.000 1.470 211 H HN 0.425 nan 8.280 nan 0.000 0.560 212 S N 1.748 117.505 115.700 0.096 0.000 2.632 212 S HA 0.383 4.853 4.470 -0.001 0.000 0.271 212 S C 1.076 175.799 174.600 0.205 0.000 1.260 212 S CA -0.223 58.063 58.200 0.144 0.000 1.010 212 S CB 0.966 64.284 63.200 0.198 0.000 0.965 212 S HN 0.769 nan 8.310 nan 0.000 0.534 213 A N 2.965 125.886 122.820 0.169 0.000 2.195 213 A HA 0.232 4.552 4.320 -0.001 0.000 0.210 213 A C 0.913 178.596 177.584 0.164 0.000 1.165 213 A CA -0.070 52.086 52.037 0.198 0.000 0.806 213 A CB -0.397 18.656 19.000 0.089 0.000 0.847 213 A HN 0.759 nan 8.150 nan 0.000 0.482 214 N N 1.002 119.764 118.700 0.105 0.000 2.431 214 N HA 0.040 4.779 4.740 -0.001 0.000 0.265 214 N C 0.568 175.940 175.510 -0.230 0.000 1.184 214 N CA 0.513 53.546 53.050 -0.028 0.000 0.943 214 N CB 0.814 39.314 38.487 0.021 0.000 1.080 214 N HN 0.144 nan 8.380 nan 0.000 0.477 215 T N 2.330 116.571 114.554 -0.521 0.000 2.946 215 T HA -0.072 4.278 4.350 -0.001 0.000 0.271 215 T C 0.768 175.214 174.700 -0.422 0.000 1.104 215 T CA 1.064 62.594 62.100 -0.950 0.000 1.114 215 T CB 0.147 68.629 68.868 -0.643 0.000 0.867 215 T HN 0.521 nan 8.240 nan 0.000 0.513 216 E N 0.555 120.640 120.200 -0.192 0.000 2.474 216 E HA 0.358 4.708 4.350 -0.001 0.000 0.195 216 E C 0.636 177.232 176.600 -0.007 0.000 1.039 216 E CA -0.147 56.208 56.400 -0.075 0.000 0.881 216 E CB 0.088 29.748 29.700 -0.067 0.000 0.970 216 E HN 0.468 nan 8.360 nan 0.000 0.486 217 A N 1.117 123.957 122.820 0.035 0.000 2.340 217 A HA 0.218 4.537 4.320 -0.001 0.000 0.268 217 A C 1.145 178.828 177.584 0.164 0.000 1.100 217 A CA -0.428 51.668 52.037 0.098 0.000 0.803 217 A CB 0.490 19.573 19.000 0.139 0.000 1.043 217 A HN 0.172 nan 8.150 nan 0.000 0.488 218 L N 1.884 123.195 121.223 0.147 0.000 2.131 218 L HA -0.101 4.238 4.340 -0.001 0.000 0.210 218 L C 1.678 178.652 176.870 0.175 0.000 1.092 218 L CA 1.959 56.907 54.840 0.180 0.000 0.759 218 L CB -0.443 41.721 42.059 0.175 0.000 0.903 218 L HN 0.664 nan 8.230 nan 0.000 0.435 219 M N -1.273 118.430 119.600 0.171 0.000 2.628 219 M HA 0.036 4.515 4.480 -0.001 0.000 0.232 219 M C 0.036 176.496 176.300 0.265 0.000 1.128 219 M CA -0.236 55.134 55.300 0.118 0.000 1.040 219 M CB -1.600 31.020 32.600 0.033 0.000 1.608 219 M HN 0.182 nan 8.290 nan 0.000 0.507 220 Y N 2.535 122.908 120.300 0.123 0.000 2.497 220 Y HA 0.117 4.666 4.550 -0.001 0.000 0.334 220 Y C -1.448 174.494 175.900 0.070 0.000 1.199 220 Y CA -1.465 56.681 58.100 0.076 0.000 1.425 220 Y CB 0.530 39.034 38.460 0.073 0.000 1.291 220 Y HN 0.024 nan 8.280 nan 0.000 0.562 221 P HA -0.160 nan 4.420 nan 0.000 0.218 221 P C 0.048 177.303 177.300 -0.076 0.000 1.146 221 P CA 1.670 64.444 63.100 -0.543 0.000 0.813 221 P CB 0.130 31.372 31.700 -0.764 0.000 0.778 222 L N -0.750 120.442 121.223 -0.051 0.000 3.048 222 L HA 0.187 4.527 4.340 -0.001 0.000 0.234 222 L C -0.308 176.751 176.870 0.315 0.000 1.318 222 L CA -1.205 53.708 54.840 0.121 0.000 1.109 222 L CB -0.529 41.633 42.059 0.171 0.000 1.480 222 L HN -0.009 nan 8.230 nan 0.000 0.495 223 Y N -0.254 120.088 120.300 0.069 0.000 2.587 223 Y HA 0.432 4.981 4.550 -0.001 0.000 0.344 223 Y C 0.758 176.792 175.900 0.223 0.000 1.061 223 Y CA -1.498 56.699 58.100 0.161 0.000 1.370 223 Y CB -1.370 37.181 38.460 0.151 0.000 1.163 223 Y HN 0.592 nan 8.280 nan 0.000 0.527 229 L N 0.259 121.546 121.223 0.107 0.000 2.131 229 L HA -0.157 4.183 4.340 -0.001 0.000 0.210 229 L C 2.768 179.722 176.870 0.140 0.000 1.092 229 L CA 1.872 56.795 54.840 0.140 0.000 0.759 229 L CB -0.519 41.585 42.059 0.076 0.000 0.903 229 L HN 0.326 nan 8.230 nan 0.000 0.435 230 T N -3.031 111.573 114.554 0.085 0.000 2.803 230 T HA -0.188 4.161 4.350 -0.001 0.000 0.269 230 T C 1.752 176.502 174.700 0.083 0.000 1.052 230 T CA 0.811 62.950 62.100 0.063 0.000 1.136 230 T CB -0.189 68.701 68.868 0.037 0.000 0.864 230 T HN 0.062 nan 8.240 nan 0.000 0.467 231 R N 0.593 121.152 120.500 0.099 0.000 2.480 231 R HA 0.441 4.780 4.340 -0.001 0.000 0.277 231 R C -0.403 175.960 176.300 0.105 0.000 1.008 231 R CA -1.494 54.653 56.100 0.078 0.000 1.090 231 R CB -1.467 28.862 30.300 0.050 0.000 1.234 231 R HN 0.563 nan 8.270 nan 0.000 0.549 232 F N 1.090 121.070 119.950 0.050 0.000 2.456 232 F HA 0.326 4.853 4.527 0.000 0.000 0.358 232 F C 0.224 176.052 175.800 0.045 0.000 1.095 232 F CA -0.373 57.671 58.000 0.074 0.000 1.216 232 F CB 0.477 39.571 39.000 0.158 0.000 1.125 232 F HN -0.098 nan 8.300 nan 0.000 0.549 233 R N 6.532 126.337 120.500 -1.158 0.000 2.515 233 R HA 0.412 4.752 4.340 -0.001 0.000 0.278 233 R C -1.991 173.730 176.300 -0.966 0.000 1.107 233 R CA -1.044 54.550 56.100 -0.842 0.000 0.945 233 R CB 1.141 31.237 30.300 -0.340 0.000 1.219 233 R HN 0.796 nan 8.270 nan 0.000 0.434 234 L N 3.911 124.709 121.223 -0.708 0.000 2.540 234 L HA 0.153 4.492 4.340 -0.001 0.000 0.276 234 L C -0.106 176.606 176.870 -0.264 0.000 1.212 234 L CA 0.863 55.449 54.840 -0.423 0.000 0.893 234 L CB 0.869 42.758 42.059 -0.284 0.000 1.138 234 L HN 0.788 nan 8.230 nan 0.000 0.491 235 S N 3.441 119.037 115.700 -0.173 0.000 2.603 235 S HA 0.167 4.636 4.470 -0.001 0.000 0.268 235 S C 0.768 175.348 174.600 -0.034 0.000 1.317 235 S CA -0.306 57.840 58.200 -0.088 0.000 1.012 235 S CB 0.814 63.990 63.200 -0.040 0.000 0.926 235 S HN 0.777 nan 8.310 nan 0.000 0.539 236 Q N 0.462 120.253 119.800 -0.014 0.000 2.234 236 Q HA -0.193 4.147 4.340 -0.001 0.000 0.206 236 Q C 1.426 177.464 176.000 0.064 0.000 0.980 236 Q CA 1.851 57.665 55.803 0.018 0.000 0.869 236 Q CB -0.345 28.405 28.738 0.020 0.000 0.912 236 Q HN 0.955 nan 8.270 nan 0.000 0.436 237 D N 0.820 121.270 120.400 0.084 0.000 2.117 237 D HA -0.173 4.466 4.640 -0.001 0.000 0.197 237 D C 1.351 177.755 176.300 0.175 0.000 0.987 237 D CA 1.233 55.333 54.000 0.166 0.000 0.829 237 D CB 0.116 41.008 40.800 0.154 0.000 0.961 237 D HN 0.128 nan 8.370 nan 0.000 0.460 238 D N -0.065 120.414 120.400 0.131 0.000 2.144 238 D HA -0.112 4.527 4.640 -0.001 0.000 0.200 238 D C 2.287 178.684 176.300 0.161 0.000 0.978 238 D CA 0.683 54.792 54.000 0.181 0.000 0.833 238 D CB -0.056 40.842 40.800 0.163 0.000 0.961 238 D HN 0.409 nan 8.370 nan 0.000 0.470 239 I N 1.419 122.038 120.570 0.083 0.000 2.252 239 I HA -0.237 3.932 4.170 -0.001 0.000 0.245 239 I C 2.049 178.165 176.117 -0.002 0.000 1.102 239 I CA 0.687 62.027 61.300 0.067 0.000 1.385 239 I CB -0.248 37.771 38.000 0.032 0.000 1.064 239 I HN -0.097 nan 8.210 nan 0.000 0.414 240 N N 1.386 120.069 118.700 -0.028 0.000 2.069 240 N HA -0.146 4.593 4.740 -0.001 0.000 0.191 240 N C 1.913 177.035 175.510 -0.647 0.000 1.031 240 N CA 1.780 54.757 53.050 -0.122 0.000 0.852 240 N CB -0.968 37.607 38.487 0.146 0.000 1.018 240 N HN 0.421 nan 8.380 nan 0.000 0.423 241 G N 1.080 109.315 108.800 -0.942 0.000 2.459 241 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.217 241 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.217 241 G C 1.576 176.145 174.900 -0.551 0.000 1.183 241 G CA 0.526 44.782 45.100 -1.406 0.000 0.776 241 G HN 0.267 nan 8.290 nan 0.000 0.552 242 I N 0.676 121.151 120.570 -0.159 0.000 2.394 242 I HA -0.077 4.092 4.170 -0.001 0.000 0.251 242 I C 2.755 178.897 176.117 0.042 0.000 1.136 242 I CA 1.136 62.455 61.300 0.031 0.000 1.425 242 I CB -0.158 38.009 38.000 0.279 0.000 1.079 242 I HN 0.253 nan 8.210 nan 0.000 0.425 243 Q N -0.924 118.859 119.800 -0.029 0.000 2.311 243 Q HA -0.066 4.273 4.340 -0.001 0.000 0.203 243 Q C 2.188 178.145 176.000 -0.073 0.000 0.954 243 Q CA 1.244 57.046 55.803 -0.001 0.000 0.885 243 Q CB -0.019 28.727 28.738 0.012 0.000 0.963 243 Q HN 0.406 nan 8.270 nan 0.000 0.471 244 S N 0.690 116.276 115.700 -0.190 0.000 2.447 244 S HA -0.029 4.440 4.470 -0.001 0.000 0.233 244 S C 1.750 176.255 174.600 -0.160 0.000 1.006 244 S CA 0.768 58.879 58.200 -0.147 0.000 0.957 244 S CB 0.065 63.159 63.200 -0.176 0.000 0.773 244 S HN 0.292 nan 8.310 nan 0.000 0.507 245 L N -1.506 119.561 121.223 -0.259 0.000 2.200 245 L HA 0.154 4.493 4.340 -0.001 0.000 0.200 245 L C 1.304 177.822 176.870 -0.587 0.000 1.072 245 L CA 0.993 55.534 54.840 -0.498 0.000 0.787 245 L CB -0.165 41.419 42.059 -0.790 0.000 0.957 245 L HN 0.318 nan 8.230 nan 0.000 0.459 246 Y N -0.406 119.897 120.300 0.005 0.000 2.500 246 Y HA 0.453 5.003 4.550 -0.000 0.000 0.246 246 Y C 1.218 177.129 175.900 0.019 0.000 1.146 246 Y CA 0.065 58.178 58.100 0.021 0.000 1.230 246 Y CB 0.639 39.118 38.460 0.032 0.000 1.214 246 Y HN 0.166 nan 8.280 nan 0.000 0.526 247 G N 1.653 110.517 108.800 0.107 0.000 2.829 247 G HA2 -0.191 3.768 3.960 -0.001 0.000 0.628 247 G HA3 -0.191 3.768 3.960 -0.001 0.000 0.628 247 G C -2.944 172.012 174.900 0.093 0.000 1.412 247 G CA -1.023 44.125 45.100 0.079 0.000 0.864 247 G HN -0.001 nan 8.290 nan 0.000 0.544 248 P HA 0.412 nan 4.420 nan 0.000 0.276 248 P C -2.572 174.766 177.300 0.063 0.000 1.261 248 P CA -1.346 61.792 63.100 0.064 0.000 0.800 248 P CB -0.033 31.695 31.700 0.047 0.000 1.066 249 P HA 0.073 nan 4.420 nan 0.000 0.267 249 P C -1.689 175.636 177.300 0.040 0.000 1.200 249 P CA -0.521 62.610 63.100 0.050 0.000 0.772 249 P CB -0.963 30.765 31.700 0.047 0.000 0.855 250 P HA -0.156 nan 4.420 nan 0.000 0.213 250 P C -0.598 176.717 177.300 0.026 0.000 1.170 250 P CA 1.798 64.915 63.100 0.030 0.000 0.902 250 P CB 0.199 31.915 31.700 0.025 0.000 0.789 251 D N 0.000 120.415 120.400 0.024 0.000 6.856 251 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 251 D CA 0.000 54.013 54.000 0.021 0.000 0.868 251 D CB 0.000 40.811 40.800 0.018 0.000 0.688 251 D HN 0.000 nan 8.370 nan 0.000 0.683