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 1s57_1_C DATA FIRST_RESID 83 DATA SEQUENCE VEETYIMVKP DGIQRGLVGE IISRFEKKGF KLIGLKMFQC PKELAEEHYK DATA SEQUENCE DLSAKSFFPN LIEYITSGPV VCMAWEGVGV VASARKLIGK TDPLQAEPGT DATA SEQUENCE IRGDLAVQTG RNIVHGSDSP ENGKREIGLW FKEGELCKWD SALATWLRE 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 V HA 0.000 nan 4.120 nan 0.000 0.244 83 V C 0.000 176.083 176.094 -0.018 0.000 1.182 83 V CA 0.000 62.289 62.300 -0.018 0.000 1.235 83 V CB 0.000 31.809 31.823 -0.023 0.000 1.184 84 E N 2.296 122.488 120.200 -0.012 0.000 2.481 84 E HA 0.162 4.513 4.350 0.001 0.000 0.263 84 E C -0.431 176.147 176.600 -0.036 0.000 0.992 84 E CA 0.494 56.882 56.400 -0.021 0.000 0.938 84 E CB 0.655 30.342 29.700 -0.022 0.000 0.933 84 E HN 0.669 nan 8.360 nan 0.000 0.453 85 E N 1.891 122.072 120.200 -0.033 0.000 2.343 85 E HA 0.392 4.743 4.350 0.001 0.000 0.270 85 E C -1.161 175.426 176.600 -0.021 0.000 0.895 85 E CA -0.821 55.560 56.400 -0.032 0.000 0.767 85 E CB 2.361 32.047 29.700 -0.023 0.000 1.248 85 E HN 0.389 nan 8.360 nan 0.000 0.440 86 T N 0.591 115.136 114.554 -0.015 0.000 2.900 86 T HA 0.339 4.690 4.350 0.001 0.000 0.303 86 T C -1.991 172.766 174.700 0.095 0.000 1.142 86 T CA -0.541 61.563 62.100 0.006 0.000 1.007 86 T CB 0.752 69.551 68.868 -0.115 0.000 1.156 86 T HN 0.419 nan 8.240 nan 0.000 0.490 87 Y N 4.407 124.717 120.300 0.015 0.000 2.335 87 Y HA 0.713 5.263 4.550 0.001 0.000 0.339 87 Y C -0.850 175.044 175.900 -0.009 0.000 0.987 87 Y CA -1.193 56.945 58.100 0.064 0.000 1.140 87 Y CB 0.405 38.940 38.460 0.125 0.000 1.173 87 Y HN 0.519 nan 8.280 nan 0.000 0.486 88 I N 8.174 128.364 120.570 -0.634 0.000 2.465 88 I HA 0.427 4.598 4.170 0.001 0.000 0.291 88 I C -0.713 174.957 176.117 -0.745 0.000 1.014 88 I CA -0.858 60.093 61.300 -0.582 0.000 1.093 88 I CB 1.922 39.654 38.000 -0.447 0.000 1.267 88 I HN 0.639 nan 8.210 nan 0.000 0.431 89 M N 6.713 125.981 119.600 -0.554 0.000 2.326 89 M HA 0.510 4.991 4.480 0.001 0.000 0.306 89 M C -1.730 174.485 176.300 -0.141 0.000 1.054 89 M CA -0.674 54.367 55.300 -0.432 0.000 0.922 89 M CB 2.100 34.370 32.600 -0.550 0.000 1.632 89 M HN 0.284 nan 8.290 nan 0.000 0.436 90 V N 5.707 125.574 119.914 -0.078 0.000 2.368 90 V HA 0.285 4.406 4.120 0.001 0.000 0.266 90 V C 0.159 176.246 176.094 -0.012 0.000 1.045 90 V CA -0.544 61.757 62.300 0.001 0.000 0.899 90 V CB 0.674 32.519 31.823 0.037 0.000 1.006 90 V HN 0.854 nan 8.190 nan 0.000 0.470 91 K N 5.590 125.999 120.400 0.014 0.000 2.187 91 K HA 0.166 4.487 4.320 0.001 0.000 0.247 91 K C -1.526 175.055 176.600 -0.031 0.000 1.019 91 K CA -1.196 55.076 56.287 -0.025 0.000 0.893 91 K CB 0.184 32.712 32.500 0.046 0.000 1.025 91 K HN 0.259 nan 8.250 nan 0.000 0.500 92 P HA -0.264 nan 4.420 nan 0.000 0.216 92 P C 0.537 177.857 177.300 0.034 0.000 1.154 92 P CA 1.625 64.687 63.100 -0.063 0.000 0.865 92 P CB 0.027 31.636 31.700 -0.153 0.000 0.789 93 D N -1.384 119.084 120.400 0.113 0.000 2.264 93 D HA -0.087 4.554 4.640 0.001 0.000 0.208 93 D C 2.101 178.451 176.300 0.083 0.000 0.966 93 D CA 1.524 55.602 54.000 0.131 0.000 0.864 93 D CB -1.414 39.500 40.800 0.191 0.000 0.933 93 D HN 0.180 nan 8.370 nan 0.000 0.499 94 G N 0.644 109.488 108.800 0.073 0.000 2.403 94 G HA2 -0.120 3.840 3.960 0.001 0.000 0.216 94 G HA3 -0.120 3.840 3.960 0.001 0.000 0.216 94 G C 1.653 176.581 174.900 0.046 0.000 1.154 94 G CA 0.436 45.571 45.100 0.058 0.000 0.784 94 G HN 0.205 nan 8.290 nan 0.000 0.538 95 I N 0.604 121.197 120.570 0.039 0.000 2.252 95 I HA -0.102 4.069 4.170 0.001 0.000 0.245 95 I C 2.810 178.946 176.117 0.032 0.000 1.102 95 I CA 0.886 62.206 61.300 0.033 0.000 1.385 95 I CB -0.299 37.716 38.000 0.025 0.000 1.064 95 I HN 0.078 nan 8.210 nan 0.000 0.414 96 Q N 0.278 120.098 119.800 0.034 0.000 2.170 96 Q HA -0.112 4.229 4.340 0.001 0.000 0.203 96 Q C 2.079 178.097 176.000 0.031 0.000 0.976 96 Q CA 1.233 57.055 55.803 0.032 0.000 0.858 96 Q CB -0.225 28.537 28.738 0.040 0.000 0.907 96 Q HN 0.506 nan 8.270 nan 0.000 0.433 97 R N -0.587 119.933 120.500 0.035 0.000 2.317 97 R HA 0.110 4.451 4.340 0.001 0.000 0.208 97 R C 0.494 176.810 176.300 0.027 0.000 0.914 97 R CA 0.480 56.597 56.100 0.030 0.000 1.060 97 R CB 0.355 30.674 30.300 0.032 0.000 1.015 97 R HN 0.289 nan 8.270 nan 0.000 0.498 98 G N 1.815 110.633 108.800 0.029 0.000 2.314 98 G HA2 -0.235 3.726 3.960 0.001 0.000 0.292 98 G HA3 -0.235 3.726 3.960 0.001 0.000 0.292 98 G C 0.318 175.236 174.900 0.030 0.000 1.059 98 G CA 0.006 45.123 45.100 0.028 0.000 0.982 98 G HN 0.332 nan 8.290 nan 0.000 0.505 99 L N -0.637 120.608 121.223 0.036 0.000 2.808 99 L HA 0.150 4.491 4.340 0.001 0.000 0.246 99 L C 2.441 179.341 176.870 0.050 0.000 1.153 99 L CA -0.271 54.591 54.840 0.037 0.000 0.956 99 L CB 0.257 42.337 42.059 0.035 0.000 1.270 99 L HN 0.220 nan 8.230 nan 0.000 0.528 100 V N 0.999 120.947 119.914 0.057 0.000 2.255 100 V HA -0.246 3.874 4.120 0.001 0.000 0.247 100 V C 2.636 178.785 176.094 0.092 0.000 1.051 100 V CA 2.485 64.830 62.300 0.076 0.000 1.018 100 V CB -1.069 30.795 31.823 0.068 0.000 0.641 100 V HN 0.594 nan 8.190 nan 0.000 0.445 101 G N -0.738 108.107 108.800 0.074 0.000 2.418 101 G HA2 -0.312 3.649 3.960 0.001 0.000 0.217 101 G HA3 -0.312 3.649 3.960 0.001 0.000 0.217 101 G C 1.531 176.476 174.900 0.075 0.000 1.158 101 G CA 0.999 46.146 45.100 0.079 0.000 0.771 101 G HN 0.615 nan 8.290 nan 0.000 0.545 102 E N 0.121 120.351 120.200 0.049 0.000 2.085 102 E HA -0.117 4.233 4.350 0.001 0.000 0.194 102 E C 2.420 179.027 176.600 0.012 0.000 0.994 102 E CA 0.931 57.345 56.400 0.023 0.000 0.801 102 E CB -0.236 29.470 29.700 0.009 0.000 0.743 102 E HN 0.525 nan 8.360 nan 0.000 0.453 103 I N 0.624 121.220 120.570 0.043 0.000 2.252 103 I HA -0.247 3.924 4.170 0.001 0.000 0.245 103 I C 2.383 178.581 176.117 0.135 0.000 1.102 103 I CA 0.876 62.206 61.300 0.050 0.000 1.385 103 I CB -0.203 37.868 38.000 0.120 0.000 1.064 103 I HN 0.222 nan 8.210 nan 0.000 0.414 104 I N 0.157 120.869 120.570 0.237 0.000 2.226 104 I HA -0.286 3.885 4.170 0.001 0.000 0.245 104 I C 2.595 178.895 176.117 0.306 0.000 1.100 104 I CA 1.276 62.821 61.300 0.408 0.000 1.374 104 I CB -0.322 37.891 38.000 0.355 0.000 1.057 104 I HN 0.145 nan 8.210 nan 0.000 0.413 105 S N 0.338 116.128 115.700 0.151 0.000 2.399 105 S HA -0.134 4.336 4.470 0.001 0.000 0.231 105 S C 2.022 176.616 174.600 -0.009 0.000 1.022 105 S CA 1.033 59.288 58.200 0.091 0.000 0.983 105 S CB -0.247 62.982 63.200 0.047 0.000 0.803 105 S HN 0.366 nan 8.310 nan 0.000 0.480 106 R N -0.050 120.360 120.500 -0.150 0.000 2.081 106 R HA -0.058 4.283 4.340 0.001 0.000 0.235 106 R C 1.746 177.784 176.300 -0.437 0.000 1.131 106 R CA 1.332 57.221 56.100 -0.353 0.000 0.960 106 R CB -0.465 29.486 30.300 -0.581 0.000 0.856 106 R HN 0.424 nan 8.270 nan 0.000 0.436 107 F N 0.821 120.637 119.950 -0.224 0.000 2.335 107 F HA 0.016 4.543 4.527 0.001 0.000 0.296 107 F C 2.277 177.983 175.800 -0.156 0.000 1.091 107 F CA 0.668 58.400 58.000 -0.447 0.000 1.399 107 F CB -0.262 37.893 39.000 -1.409 0.000 1.067 107 F HN 0.000 nan 8.300 nan 0.000 0.520 108 E N 0.529 120.879 120.200 0.250 0.000 2.047 108 E HA -0.188 4.163 4.350 0.001 0.000 0.191 108 E C 2.037 178.742 176.600 0.176 0.000 0.987 108 E CA 1.115 57.737 56.400 0.369 0.000 0.799 108 E CB -0.096 29.814 29.700 0.351 0.000 0.752 108 E HN 0.362 nan 8.360 nan 0.000 0.449 109 K N 0.732 121.178 120.400 0.076 0.000 2.147 109 K HA -0.170 4.151 4.320 0.001 0.000 0.205 109 K C 2.082 178.666 176.600 -0.026 0.000 1.049 109 K CA 0.966 57.263 56.287 0.018 0.000 0.936 109 K CB -0.039 32.450 32.500 -0.017 0.000 0.722 109 K HN -0.139 nan 8.250 nan 0.000 0.446 110 K N 0.148 120.516 120.400 -0.053 0.000 2.097 110 K HA -0.143 4.178 4.320 0.001 0.000 0.206 110 K C 1.105 177.570 176.600 -0.226 0.000 1.049 110 K CA 1.948 58.158 56.287 -0.128 0.000 0.933 110 K CB -0.082 32.370 32.500 -0.081 0.000 0.717 110 K HN 0.297 nan 8.250 nan 0.000 0.442 111 G N -2.204 106.511 108.800 -0.141 0.000 2.205 111 G HA2 -0.138 3.823 3.960 0.001 0.000 0.180 111 G HA3 -0.138 3.823 3.960 0.001 0.000 0.180 111 G C -0.152 174.670 174.900 -0.129 0.000 1.004 111 G CA -0.203 44.806 45.100 -0.152 0.000 0.670 111 G HN 0.115 nan 8.290 nan 0.000 0.496 112 F N 1.108 121.172 119.950 0.190 0.000 2.378 112 F HA 0.617 5.145 4.527 0.001 0.000 0.319 112 F C 0.914 176.966 175.800 0.421 0.000 1.155 112 F CA -0.690 57.465 58.000 0.259 0.000 1.157 112 F CB 1.010 40.157 39.000 0.246 0.000 1.252 112 F HN -0.063 nan 8.300 nan 0.000 0.550 113 K N 2.343 123.052 120.400 0.516 0.000 2.234 113 K HA 0.386 4.707 4.320 0.001 0.000 0.277 113 K C -1.212 175.457 176.600 0.116 0.000 1.038 113 K CA -0.840 55.581 56.287 0.223 0.000 0.888 113 K CB 0.856 33.244 32.500 -0.188 0.000 1.091 113 K HN 0.538 nan 8.250 nan 0.000 0.467 114 L N 7.513 128.685 121.223 -0.085 0.000 2.315 114 L HA 0.195 4.536 4.340 0.001 0.000 0.283 114 L C 0.400 177.208 176.870 -0.104 0.000 1.089 114 L CA 0.491 54.914 54.840 -0.694 0.000 0.833 114 L CB 0.431 42.001 42.059 -0.815 0.000 1.170 114 L HN 0.757 nan 8.230 nan 0.000 0.442 115 I N 1.489 121.915 120.570 -0.239 0.000 4.227 115 I HA 0.593 4.763 4.170 0.001 0.000 0.334 115 I C 0.577 176.558 176.117 -0.228 0.000 1.341 115 I CA -0.083 61.177 61.300 -0.067 0.000 1.123 115 I CB 0.460 38.405 38.000 -0.092 0.000 1.097 115 I HN 0.603 nan 8.210 nan 0.000 0.399 116 G N 2.217 110.794 108.800 -0.372 0.000 2.753 116 G HA2 0.652 4.613 3.960 0.001 0.000 0.297 116 G HA3 0.652 4.613 3.960 0.001 0.000 0.297 116 G C -2.077 172.754 174.900 -0.116 0.000 1.430 116 G CA -0.473 44.364 45.100 -0.438 0.000 1.040 116 G HN 0.091 nan 8.290 nan 0.000 0.530 117 L N 1.385 122.697 121.223 0.149 0.000 2.592 117 L HA 0.862 5.203 4.340 0.001 0.000 0.258 117 L C -1.262 175.732 176.870 0.207 0.000 0.926 117 L CA -0.648 54.301 54.840 0.182 0.000 0.885 117 L CB 2.058 44.131 42.059 0.023 0.000 1.380 117 L HN 0.887 nan 8.230 nan 0.000 0.415 118 K N 4.019 124.517 120.400 0.163 0.000 2.600 118 K HA 0.428 4.749 4.320 0.001 0.000 0.262 118 K C -1.645 175.018 176.600 0.106 0.000 0.935 118 K CA -0.843 55.510 56.287 0.112 0.000 0.866 118 K CB 1.333 33.886 32.500 0.090 0.000 1.354 118 K HN 0.672 nan 8.250 nan 0.000 0.419 119 M N 3.761 123.430 119.600 0.115 0.000 2.211 119 M HA 0.471 4.952 4.480 0.001 0.000 0.356 119 M C -1.630 174.800 176.300 0.216 0.000 1.216 119 M CA -0.273 55.102 55.300 0.125 0.000 1.134 119 M CB 0.452 33.102 32.600 0.084 0.000 1.564 119 M HN 0.717 nan 8.290 nan 0.000 0.463 120 F N 3.343 123.301 119.950 0.012 0.000 2.601 120 F HA 0.390 4.918 4.527 0.001 0.000 0.309 120 F C -1.302 174.519 175.800 0.034 0.000 1.089 120 F CA -0.687 57.327 58.000 0.022 0.000 0.940 120 F CB 1.761 40.781 39.000 0.034 0.000 1.273 120 F HN 0.519 nan 8.300 nan 0.000 0.450 121 Q N 4.613 123.945 119.800 -0.780 0.000 2.390 121 Q HA 0.302 4.642 4.340 0.001 0.000 0.249 121 Q C -0.937 174.433 176.000 -1.049 0.000 0.996 121 Q CA -0.175 55.249 55.803 -0.631 0.000 0.899 121 Q CB 0.633 29.130 28.738 -0.402 0.000 1.216 121 Q HN 0.773 nan 8.270 nan 0.000 0.465 122 C N 7.987 126.966 119.300 -0.535 0.000 2.627 122 C HA 0.496 4.957 4.460 0.001 0.000 0.404 122 C C -2.046 172.819 174.990 -0.209 0.000 1.340 122 C CA -1.481 57.376 59.018 -0.270 0.000 1.758 122 C CB -0.231 27.611 27.740 0.169 0.000 2.501 122 C HN 0.696 nan 8.230 nan 0.000 0.588 123 P HA 0.147 nan 4.420 nan 0.000 0.279 123 P C 0.257 177.509 177.300 -0.079 0.000 1.239 123 P CA -0.151 62.878 63.100 -0.120 0.000 0.789 123 P CB 0.831 32.477 31.700 -0.091 0.000 0.933 124 K N 2.220 122.587 120.400 -0.056 0.000 2.089 124 K HA -0.255 4.066 4.320 0.001 0.000 0.210 124 K C 1.364 177.951 176.600 -0.021 0.000 1.048 124 K CA 1.993 58.260 56.287 -0.033 0.000 0.926 124 K CB -0.082 32.403 32.500 -0.026 0.000 0.714 124 K HN 0.265 nan 8.250 nan 0.000 0.448 125 E N 0.905 121.086 120.200 -0.031 0.000 2.049 125 E HA -0.215 4.135 4.350 0.001 0.000 0.198 125 E C 1.838 178.405 176.600 -0.055 0.000 1.007 125 E CA 1.359 57.743 56.400 -0.026 0.000 0.809 125 E CB -0.410 29.268 29.700 -0.036 0.000 0.749 125 E HN 0.288 nan 8.360 nan 0.000 0.450 126 L N 0.396 121.544 121.223 -0.126 0.000 2.083 126 L HA -0.102 4.239 4.340 0.001 0.000 0.209 126 L C 2.024 178.751 176.870 -0.238 0.000 1.083 126 L CA 2.146 56.827 54.840 -0.266 0.000 0.752 126 L CB -0.882 40.924 42.059 -0.421 0.000 0.899 126 L HN 0.127 nan 8.230 nan 0.000 0.433 127 A N -0.758 122.001 122.820 -0.102 0.000 1.933 127 A HA -0.215 4.106 4.320 0.001 0.000 0.218 127 A C 2.145 179.861 177.584 0.220 0.000 1.175 127 A CA 1.814 53.907 52.037 0.093 0.000 0.628 127 A CB -0.591 18.490 19.000 0.135 0.000 0.814 127 A HN 0.641 nan 8.150 nan 0.000 0.444 128 E N -0.616 119.682 120.200 0.164 0.000 2.152 128 E HA -0.137 4.214 4.350 0.001 0.000 0.192 128 E C 1.829 178.592 176.600 0.270 0.000 0.983 128 E CA 0.849 57.442 56.400 0.322 0.000 0.818 128 E CB -0.075 29.795 29.700 0.283 0.000 0.758 128 E HN 0.511 nan 8.360 nan 0.000 0.467 129 E N 0.256 120.522 120.200 0.110 0.000 2.107 129 E HA -0.152 4.198 4.350 0.001 0.000 0.191 129 E C 1.889 178.519 176.600 0.049 0.000 0.982 129 E CA 0.846 57.274 56.400 0.047 0.000 0.809 129 E CB -0.134 29.544 29.700 -0.036 0.000 0.756 129 E HN 0.333 nan 8.360 nan 0.000 0.459 130 H N -0.400 118.622 119.070 -0.080 0.000 2.293 130 H HA -0.133 4.424 4.556 0.001 0.000 0.300 130 H C 0.401 175.664 175.328 -0.108 0.000 1.082 130 H CA 1.518 57.482 56.048 -0.140 0.000 1.308 130 H CB -0.152 29.485 29.762 -0.210 0.000 1.375 130 H HN 0.054 nan 8.280 nan 0.000 0.495 131 Y N 0.871 121.287 120.300 0.194 0.000 2.881 131 Y HA 0.179 4.730 4.550 0.001 0.000 0.369 131 Y C 1.708 177.748 175.900 0.233 0.000 1.066 131 Y CA -0.210 58.012 58.100 0.203 0.000 1.616 131 Y CB -0.148 38.537 38.460 0.376 0.000 1.436 131 Y HN 0.210 nan 8.280 nan 0.000 0.505 132 K N 0.286 120.797 120.400 0.185 0.000 2.211 132 K HA -0.117 4.203 4.320 0.001 0.000 0.203 132 K C 0.915 177.513 176.600 -0.004 0.000 1.050 132 K CA 1.366 57.689 56.287 0.060 0.000 0.945 132 K CB 0.146 32.658 32.500 0.020 0.000 0.732 132 K HN 0.275 nan 8.250 nan 0.000 0.451 133 D N 0.347 120.779 120.400 0.053 0.000 2.371 133 D HA -0.046 4.595 4.640 0.001 0.000 0.234 133 D C 0.564 176.891 176.300 0.045 0.000 1.049 133 D CA 0.776 54.800 54.000 0.040 0.000 0.907 133 D CB 0.362 41.204 40.800 0.071 0.000 0.891 133 D HN 0.316 nan 8.370 nan 0.000 0.531 134 L N -0.193 121.050 121.223 0.034 0.000 3.410 134 L HA 0.026 4.367 4.340 0.001 0.000 0.309 134 L C 1.985 178.634 176.870 -0.369 0.000 1.254 134 L CA -0.008 54.830 54.840 -0.004 0.000 1.048 134 L CB 0.523 42.757 42.059 0.291 0.000 1.442 134 L HN -0.154 nan 8.230 nan 0.000 0.615 135 S N 0.796 116.075 115.700 -0.701 0.000 2.400 135 S HA -0.176 4.295 4.470 0.001 0.000 0.232 135 S C 1.842 175.927 174.600 -0.859 0.000 1.025 135 S CA 1.145 58.461 58.200 -1.474 0.000 0.993 135 S CB -0.170 62.528 63.200 -0.836 0.000 0.808 135 S HN 0.374 nan 8.310 nan 0.000 0.478 136 A N 1.024 123.571 122.820 -0.455 0.000 2.251 136 A HA 0.249 4.570 4.320 0.001 0.000 0.209 136 A C 0.733 178.158 177.584 -0.265 0.000 1.187 136 A CA -0.085 51.783 52.037 -0.283 0.000 0.823 136 A CB -0.076 18.812 19.000 -0.186 0.000 0.846 136 A HN 0.271 nan 8.150 nan 0.000 0.486 137 K N 0.635 120.809 120.400 -0.377 0.000 2.202 137 K HA 0.185 4.506 4.320 0.001 0.000 0.264 137 K C 1.262 177.606 176.600 -0.427 0.000 1.010 137 K CA 0.520 56.482 56.287 -0.542 0.000 0.940 137 K CB 0.998 32.772 32.500 -1.209 0.000 0.983 137 K HN 0.316 nan 8.250 nan 0.000 0.475 138 S N 0.541 116.041 115.700 -0.333 0.000 2.481 138 S HA -0.111 4.360 4.470 0.001 0.000 0.231 138 S C 1.405 175.986 174.600 -0.031 0.000 0.996 138 S CA 0.577 58.709 58.200 -0.113 0.000 0.942 138 S CB -0.518 62.672 63.200 -0.017 0.000 0.768 138 S HN 0.601 nan 8.310 nan 0.000 0.520 139 F N -0.718 119.284 119.950 0.085 0.000 2.727 139 F HA 0.500 5.027 4.527 0.001 0.000 0.302 139 F C 1.342 177.195 175.800 0.088 0.000 1.097 139 F CA -1.742 56.293 58.000 0.059 0.000 1.330 139 F CB -0.811 38.203 39.000 0.024 0.000 1.084 139 F HN 0.105 nan 8.300 nan 0.000 0.578 140 F N 4.352 124.187 119.950 -0.191 0.000 2.091 140 F HA -0.049 4.479 4.527 0.001 0.000 0.299 140 F C -0.425 175.403 175.800 0.046 0.000 1.103 140 F CA 1.288 59.251 58.000 -0.061 0.000 1.228 140 F CB -1.582 37.332 39.000 -0.144 0.000 0.984 140 F HN -0.089 nan 8.300 nan 0.000 0.477 141 P HA -0.200 nan 4.420 nan 0.000 0.215 141 P C 0.916 178.172 177.300 -0.072 0.000 1.157 141 P CA 1.867 64.913 63.100 -0.089 0.000 0.868 141 P CB -0.343 31.371 31.700 0.024 0.000 0.788 142 N N 0.057 118.765 118.700 0.013 0.000 2.223 142 N HA -0.097 4.644 4.740 0.001 0.000 0.185 142 N C 2.038 177.574 175.510 0.043 0.000 1.016 142 N CA 0.658 53.728 53.050 0.034 0.000 0.863 142 N CB -0.734 37.786 38.487 0.055 0.000 0.983 142 N HN 0.222 nan 8.380 nan 0.000 0.429 143 L N 0.924 122.161 121.223 0.023 0.000 2.027 143 L HA -0.096 4.244 4.340 0.001 0.000 0.206 143 L C 2.001 178.865 176.870 -0.011 0.000 1.074 143 L CA 0.874 55.725 54.840 0.019 0.000 0.745 143 L CB -0.120 41.918 42.059 -0.035 0.000 0.898 143 L HN -0.011 nan 8.230 nan 0.000 0.433 144 I N 0.129 120.589 120.570 -0.182 0.000 2.163 144 I HA -0.280 3.890 4.170 0.001 0.000 0.243 144 I C 2.411 178.508 176.117 -0.033 0.000 1.085 144 I CA 1.389 62.601 61.300 -0.147 0.000 1.347 144 I CB -1.284 36.526 38.000 -0.315 0.000 1.044 144 I HN 0.286 nan 8.210 nan 0.000 0.408 145 E N -0.078 120.111 120.200 -0.018 0.000 2.204 145 E HA -0.221 4.130 4.350 0.001 0.000 0.194 145 E C 1.977 178.622 176.600 0.076 0.000 0.989 145 E CA 0.719 57.130 56.400 0.019 0.000 0.824 145 E CB -0.525 29.187 29.700 0.019 0.000 0.756 145 E HN 0.562 nan 8.360 nan 0.000 0.477 146 Y N 0.497 120.787 120.300 -0.018 0.000 2.184 146 Y HA -0.096 4.454 4.550 0.001 0.000 0.290 146 Y C 1.581 177.501 175.900 0.033 0.000 1.129 146 Y CA 1.075 59.175 58.100 0.001 0.000 1.144 146 Y CB -0.125 38.328 38.460 -0.012 0.000 0.995 146 Y HN -0.040 nan 8.280 nan 0.000 0.513 147 I N 0.178 120.609 120.570 -0.233 0.000 2.756 147 I HA -0.161 4.010 4.170 0.001 0.000 0.262 147 I C 1.240 177.291 176.117 -0.109 0.000 1.225 147 I CA 1.368 62.521 61.300 -0.245 0.000 1.472 147 I CB -1.560 36.501 38.000 0.102 0.000 1.094 147 I HN 0.293 nan 8.210 nan 0.000 0.454 148 T N -0.357 114.156 114.554 -0.068 0.000 3.092 148 T HA 0.042 4.393 4.350 0.001 0.000 0.258 148 T C 1.620 176.289 174.700 -0.052 0.000 1.031 148 T CA 0.501 62.568 62.100 -0.055 0.000 0.925 148 T CB 0.081 68.925 68.868 -0.039 0.000 1.036 148 T HN 0.406 nan 8.240 nan 0.000 0.544 149 S N 0.694 116.363 115.700 -0.051 0.000 2.603 149 S HA 0.418 4.889 4.470 0.001 0.000 0.229 149 S C 1.040 175.626 174.600 -0.023 0.000 0.972 149 S CA 0.085 58.279 58.200 -0.010 0.000 0.935 149 S CB 0.068 63.301 63.200 0.056 0.000 0.769 149 S HN 0.604 nan 8.310 nan 0.000 0.536 150 G N 0.930 109.698 108.800 -0.053 0.000 2.338 150 G HA2 0.443 4.404 3.960 0.001 0.000 0.295 150 G HA3 0.443 4.404 3.960 0.001 0.000 0.295 150 G C -3.564 171.302 174.900 -0.057 0.000 1.461 150 G CA -1.001 44.072 45.100 -0.044 0.000 0.817 150 G HN 0.044 nan 8.290 nan 0.000 0.556 151 P HA 0.407 nan 4.420 nan 0.000 0.269 151 P C 0.242 177.536 177.300 -0.009 0.000 1.215 151 P CA 0.036 63.114 63.100 -0.036 0.000 0.780 151 P CB 1.453 33.142 31.700 -0.018 0.000 0.898 152 V N -0.286 119.645 119.914 0.029 0.000 3.158 152 V HA 0.646 4.767 4.120 0.001 0.000 0.315 152 V C -0.495 175.639 176.094 0.067 0.000 1.148 152 V CA -1.039 61.281 62.300 0.033 0.000 1.042 152 V CB 2.008 33.849 31.823 0.031 0.000 1.101 152 V HN 0.235 nan 8.190 nan 0.000 0.448 153 V N 0.958 120.888 119.914 0.026 0.000 2.376 153 V HA 0.350 4.470 4.120 0.001 0.000 0.287 153 V C -0.097 175.984 176.094 -0.022 0.000 1.015 153 V CA -0.307 62.016 62.300 0.039 0.000 0.834 153 V CB 0.970 32.825 31.823 0.053 0.000 1.001 153 V HN 1.127 nan 8.190 nan 0.000 0.428 154 C N 6.918 126.208 119.300 -0.017 0.000 2.527 154 C HA 0.700 5.160 4.460 0.001 0.000 0.396 154 C C 0.280 175.361 174.990 0.151 0.000 1.289 154 C CA -0.579 58.396 59.018 -0.073 0.000 2.047 154 C CB -0.296 27.265 27.740 -0.298 0.000 2.568 154 C HN 0.798 nan 8.230 nan 0.000 0.573 155 M N 2.511 122.197 119.600 0.144 0.000 2.433 155 M HA 0.598 5.079 4.480 0.001 0.000 0.290 155 M C -0.638 175.785 176.300 0.206 0.000 1.173 155 M CA -0.213 55.216 55.300 0.216 0.000 0.905 155 M CB 2.089 34.797 32.600 0.180 0.000 1.692 155 M HN 0.692 nan 8.290 nan 0.000 0.462 156 A N 2.176 124.943 122.820 -0.088 0.000 2.335 156 A HA 0.807 5.128 4.320 0.001 0.000 0.304 156 A C -2.195 175.208 177.584 -0.301 0.000 1.118 156 A CA -0.392 51.554 52.037 -0.152 0.000 0.757 156 A CB 0.626 19.344 19.000 -0.469 0.000 1.188 156 A HN 0.851 nan 8.150 nan 0.000 0.460 157 W N 0.734 121.937 121.300 -0.162 0.000 2.689 157 W HA 0.641 5.301 4.660 0.001 0.000 0.340 157 W C 0.293 176.711 176.519 -0.168 0.000 1.060 157 W CA -0.241 57.008 57.345 -0.160 0.000 1.218 157 W CB 1.530 30.828 29.460 -0.269 0.000 1.410 157 W HN 0.734 nan 8.180 nan 0.000 0.528 158 E N 1.238 121.509 120.200 0.119 0.000 2.256 158 E HA 0.728 5.079 4.350 0.001 0.000 0.267 158 E C -0.357 176.313 176.600 0.118 0.000 0.892 158 E CA -0.764 55.656 56.400 0.033 0.000 0.775 158 E CB 1.896 31.575 29.700 -0.037 0.000 1.207 158 E HN 0.671 nan 8.360 nan 0.000 0.420 159 G N 1.122 109.967 108.800 0.074 0.000 2.368 159 G HA2 0.073 4.033 3.960 0.001 0.000 0.301 159 G HA3 0.073 4.033 3.960 0.001 0.000 0.301 159 G C -1.381 173.606 174.900 0.146 0.000 1.640 159 G CA -0.501 44.738 45.100 0.232 0.000 0.941 159 G HN 0.488 nan 8.290 nan 0.000 0.695 160 V N 1.990 122.008 119.914 0.174 0.000 2.485 160 V HA 0.462 4.583 4.120 0.001 0.000 0.287 160 V C 1.576 177.763 176.094 0.156 0.000 1.022 160 V CA 2.271 64.638 62.300 0.113 0.000 1.067 160 V CB 0.567 32.440 31.823 0.083 0.000 0.967 160 V HN 2.865 nan 8.190 nan 0.000 0.479 161 G N 4.321 113.163 108.800 0.070 0.000 2.148 161 G HA2 -0.250 3.710 3.960 0.001 0.000 0.254 161 G HA3 -0.250 3.710 3.960 0.001 0.000 0.254 161 G C 0.752 175.644 174.900 -0.014 0.000 0.981 161 G CA 0.680 45.815 45.100 0.059 0.000 0.670 161 G HN 1.425 nan 8.290 nan 0.000 0.528 162 V N -0.015 119.778 119.914 -0.202 0.000 2.490 162 V HA -0.166 3.954 4.120 0.001 0.000 0.250 162 V C 2.744 178.586 176.094 -0.419 0.000 1.061 162 V CA 2.843 64.718 62.300 -0.708 0.000 1.064 162 V CB -0.160 31.126 31.823 -0.895 0.000 0.670 162 V HN 0.438 nan 8.190 nan 0.000 0.461 163 V N 0.541 120.326 119.914 -0.216 0.000 2.237 163 V HA -0.216 3.905 4.120 0.001 0.000 0.245 163 V C 2.815 178.847 176.094 -0.103 0.000 1.046 163 V CA 2.274 64.487 62.300 -0.145 0.000 1.007 163 V CB -1.335 30.444 31.823 -0.073 0.000 0.638 163 V HN 0.634 nan 8.190 nan 0.000 0.445 164 A N -0.875 121.911 122.820 -0.057 0.000 1.930 164 A HA -0.216 4.104 4.320 0.001 0.000 0.217 164 A C 2.545 180.129 177.584 -0.001 0.000 1.175 164 A CA 2.148 54.175 52.037 -0.018 0.000 0.627 164 A CB -0.737 18.266 19.000 0.005 0.000 0.815 164 A HN 0.473 nan 8.150 nan 0.000 0.443 165 S N -0.435 115.272 115.700 0.011 0.000 2.368 165 S HA -0.027 4.443 4.470 0.001 0.000 0.225 165 S C 2.181 176.833 174.600 0.086 0.000 1.030 165 S CA 1.510 59.768 58.200 0.096 0.000 0.999 165 S CB -0.443 62.924 63.200 0.277 0.000 0.844 165 S HN 0.791 nan 8.310 nan 0.000 0.459 166 A N 2.226 125.033 122.820 -0.021 0.000 1.933 166 A HA -0.046 4.275 4.320 0.001 0.000 0.218 166 A C 2.237 179.847 177.584 0.043 0.000 1.175 166 A CA 1.047 53.105 52.037 0.035 0.000 0.628 166 A CB -0.534 18.302 19.000 -0.273 0.000 0.814 166 A HN 0.450 nan 8.150 nan 0.000 0.444 167 R N -0.009 120.479 120.500 -0.020 0.000 2.081 167 R HA -0.138 4.203 4.340 0.001 0.000 0.235 167 R C 2.193 178.502 176.300 0.015 0.000 1.131 167 R CA 1.737 57.829 56.100 -0.014 0.000 0.960 167 R CB -0.667 29.621 30.300 -0.020 0.000 0.856 167 R HN 0.714 nan 8.270 nan 0.000 0.436 168 K N 0.936 121.351 120.400 0.025 0.000 2.025 168 K HA -0.059 4.262 4.320 0.001 0.000 0.207 168 K C 2.214 178.826 176.600 0.020 0.000 1.049 168 K CA 0.980 57.282 56.287 0.024 0.000 0.933 168 K CB -0.080 32.439 32.500 0.031 0.000 0.714 168 K HN 0.079 nan 8.250 nan 0.000 0.438 169 L N 0.842 122.087 121.223 0.036 0.000 2.191 169 L HA -0.155 4.186 4.340 0.001 0.000 0.212 169 L C 2.319 179.173 176.870 -0.027 0.000 1.103 169 L CA 0.868 55.698 54.840 -0.016 0.000 0.769 169 L CB -0.245 41.786 42.059 -0.046 0.000 0.908 169 L HN 0.257 nan 8.230 nan 0.000 0.438 170 I N -0.830 119.759 120.570 0.032 0.000 2.353 170 I HA -0.015 4.155 4.170 0.001 0.000 0.248 170 I C 1.268 177.392 176.117 0.011 0.000 1.119 170 I CA 0.727 62.046 61.300 0.032 0.000 1.417 170 I CB -0.377 37.654 38.000 0.052 0.000 1.078 170 I HN 0.399 nan 8.210 nan 0.000 0.421 171 G N 1.104 109.910 108.800 0.010 0.000 2.712 171 G HA2 -0.179 3.781 3.960 0.001 0.000 0.683 171 G HA3 -0.179 3.781 3.960 0.001 0.000 0.683 171 G C -0.470 174.438 174.900 0.013 0.000 1.320 171 G CA -0.853 44.250 45.100 0.006 0.000 0.847 171 G HN 0.160 nan 8.290 nan 0.000 0.553 172 K N -0.108 120.298 120.400 0.010 0.000 2.440 172 K HA 0.249 4.570 4.320 0.001 0.000 0.270 172 K C 1.905 178.515 176.600 0.017 0.000 0.980 172 K CA 0.530 56.825 56.287 0.013 0.000 0.953 172 K CB 0.222 32.726 32.500 0.008 0.000 0.925 172 K HN 0.552 nan 8.250 nan 0.000 0.497 173 T N 0.675 115.242 114.554 0.022 0.000 2.699 173 T HA -0.191 4.160 4.350 0.001 0.000 0.268 173 T C 0.581 175.283 174.700 0.003 0.000 1.036 173 T CA 1.481 63.595 62.100 0.023 0.000 1.147 173 T CB -0.173 68.707 68.868 0.020 0.000 0.862 173 T HN 0.573 nan 8.240 nan 0.000 0.446 174 D N 1.335 121.731 120.400 -0.006 0.000 2.365 174 D HA 0.183 4.824 4.640 0.001 0.000 0.237 174 D C -1.887 174.407 176.300 -0.010 0.000 1.190 174 D CA -2.660 51.330 54.000 -0.017 0.000 0.867 174 D CB 1.507 42.295 40.800 -0.021 0.000 1.050 174 D HN 0.000 nan 8.370 nan 0.000 0.491 175 P HA -0.139 nan 4.420 nan 0.000 0.217 175 P C 1.569 178.864 177.300 -0.009 0.000 1.148 175 P CA 0.918 64.014 63.100 -0.007 0.000 0.834 175 P CB 0.252 31.948 31.700 -0.007 0.000 0.783 176 L N -1.349 119.866 121.223 -0.013 0.000 2.141 176 L HA -0.167 4.174 4.340 0.001 0.000 0.209 176 L C 2.327 179.191 176.870 -0.009 0.000 1.094 176 L CA 1.235 56.068 54.840 -0.012 0.000 0.763 176 L CB -0.644 41.406 42.059 -0.014 0.000 0.908 176 L HN 0.017 nan 8.230 nan 0.000 0.437 177 Q N -0.148 119.647 119.800 -0.008 0.000 2.376 177 Q HA 0.227 4.568 4.340 0.001 0.000 0.206 177 Q C 0.906 176.903 176.000 -0.004 0.000 0.921 177 Q CA 0.352 56.151 55.803 -0.006 0.000 0.911 177 Q CB 0.093 28.828 28.738 -0.005 0.000 1.032 177 Q HN 0.362 nan 8.270 nan 0.000 0.510 178 A N 2.259 125.077 122.820 -0.004 0.000 2.540 178 A HA 0.048 4.369 4.320 0.001 0.000 0.239 178 A C 0.290 177.870 177.584 -0.007 0.000 1.061 178 A CA -0.063 51.972 52.037 -0.003 0.000 0.758 178 A CB 0.255 19.254 19.000 -0.002 0.000 0.991 178 A HN -0.021 nan 8.150 nan 0.000 0.502 179 E N 1.889 122.085 120.200 -0.007 0.000 2.383 179 E HA 0.234 4.584 4.350 0.001 0.000 0.264 179 E C -2.356 174.236 176.600 -0.014 0.000 1.050 179 E CA -1.837 54.558 56.400 -0.010 0.000 0.896 179 E CB -0.164 29.530 29.700 -0.009 0.000 0.982 179 E HN 0.362 nan 8.360 nan 0.000 0.424 180 P HA 0.070 nan 4.420 nan 0.000 0.268 180 P C 0.670 177.956 177.300 -0.024 0.000 1.205 180 P CA 0.906 63.995 63.100 -0.019 0.000 0.771 180 P CB 0.575 32.266 31.700 -0.016 0.000 0.858 181 G N 1.259 110.040 108.800 -0.032 0.000 2.307 181 G HA2 -0.183 3.778 3.960 0.001 0.000 0.210 181 G HA3 -0.183 3.778 3.960 0.001 0.000 0.210 181 G C 0.346 175.214 174.900 -0.054 0.000 1.005 181 G CA 0.204 45.279 45.100 -0.041 0.000 0.634 181 G HN 0.784 nan 8.290 nan 0.000 0.496 182 T N -0.578 113.950 114.554 -0.045 0.000 2.902 182 T HA 0.721 5.072 4.350 0.001 0.000 0.280 182 T C 1.740 176.406 174.700 -0.056 0.000 0.992 182 T CA -0.106 61.963 62.100 -0.052 0.000 1.015 182 T CB 1.697 70.548 68.868 -0.029 0.000 1.044 182 T HN 0.229 nan 8.240 nan 0.000 0.520 183 I N 0.499 121.029 120.570 -0.068 0.000 2.127 183 I HA -0.175 3.995 4.170 0.001 0.000 0.241 183 I C 3.091 179.195 176.117 -0.023 0.000 1.075 183 I CA 1.432 62.698 61.300 -0.057 0.000 1.334 183 I CB -0.347 37.621 38.000 -0.054 0.000 1.040 183 I HN 0.673 nan 8.210 nan 0.000 0.405 184 R N 0.526 121.022 120.500 -0.007 0.000 2.092 184 R HA -0.071 4.270 4.340 0.001 0.000 0.231 184 R C 2.415 178.711 176.300 -0.005 0.000 1.119 184 R CA 1.297 57.398 56.100 0.003 0.000 0.970 184 R CB -0.639 29.669 30.300 0.012 0.000 0.864 184 R HN 0.457 nan 8.270 nan 0.000 0.440 185 G N 0.751 109.544 108.800 -0.011 0.000 2.422 185 G HA2 -0.220 3.741 3.960 0.001 0.000 0.218 185 G HA3 -0.220 3.741 3.960 0.001 0.000 0.218 185 G C 0.841 175.732 174.900 -0.016 0.000 1.140 185 G CA 0.822 45.914 45.100 -0.013 0.000 0.775 185 G HN 0.211 nan 8.290 nan 0.000 0.545 186 D N -0.087 120.301 120.400 -0.020 0.000 2.277 186 D HA 0.097 4.738 4.640 0.001 0.000 0.209 186 D C 2.095 178.386 176.300 -0.015 0.000 0.970 186 D CA 0.433 54.421 54.000 -0.021 0.000 0.874 186 D CB 0.281 41.062 40.800 -0.031 0.000 0.982 186 D HN 0.322 nan 8.370 nan 0.000 0.504 187 L N -0.351 120.865 121.223 -0.012 0.000 2.906 187 L HA 0.498 4.839 4.340 0.001 0.000 0.255 187 L C 0.368 177.240 176.870 0.003 0.000 1.166 187 L CA -0.292 54.545 54.840 -0.004 0.000 0.977 187 L CB 0.814 42.871 42.059 -0.003 0.000 1.313 187 L HN -0.166 nan 8.230 nan 0.000 0.549 188 A N 0.050 122.871 122.820 0.002 0.000 2.566 188 A HA 0.683 5.004 4.320 0.001 0.000 0.292 188 A C 0.207 177.789 177.584 -0.004 0.000 1.112 188 A CA 0.013 52.052 52.037 0.004 0.000 0.707 188 A CB 1.894 20.901 19.000 0.011 0.000 1.302 188 A HN -0.063 nan 8.150 nan 0.000 0.409 189 V N -2.950 116.959 119.914 -0.008 0.000 3.485 189 V HA 0.403 4.523 4.120 0.001 0.000 0.280 189 V C 0.121 176.201 176.094 -0.024 0.000 1.495 189 V CA 0.639 62.931 62.300 -0.014 0.000 1.018 189 V CB -0.219 31.596 31.823 -0.013 0.000 0.818 189 V HN 0.839 nan 8.190 nan 0.000 0.436 190 Q N -0.365 119.417 119.800 -0.031 0.000 2.345 190 Q HA 0.371 4.711 4.340 0.001 0.000 0.275 190 Q C 0.324 176.287 176.000 -0.062 0.000 1.063 190 Q CA 0.178 55.951 55.803 -0.050 0.000 0.819 190 Q CB 2.594 31.294 28.738 -0.062 0.000 1.356 190 Q HN 0.264 nan 8.270 nan 0.000 0.418 191 T N 1.497 116.006 114.554 -0.075 0.000 2.699 191 T HA -0.146 4.204 4.350 0.001 0.000 0.268 191 T C 1.356 175.977 174.700 -0.132 0.000 1.036 191 T CA 1.774 63.820 62.100 -0.089 0.000 1.147 191 T CB -0.346 68.456 68.868 -0.110 0.000 0.862 191 T HN 0.837 nan 8.240 nan 0.000 0.446 192 G N 0.961 109.648 108.800 -0.189 0.000 2.559 192 G HA2 -0.122 3.839 3.960 0.001 0.000 0.216 192 G HA3 -0.122 3.839 3.960 0.001 0.000 0.216 192 G C 0.872 175.522 174.900 -0.417 0.000 1.126 192 G CA 0.178 45.089 45.100 -0.315 0.000 0.778 192 G HN 0.299 nan 8.290 nan 0.000 0.543 193 R N 0.696 121.074 120.500 -0.203 0.000 2.674 193 R HA 0.115 4.456 4.340 0.001 0.000 0.270 193 R C -0.356 175.952 176.300 0.014 0.000 1.492 193 R CA -0.403 55.643 56.100 -0.090 0.000 1.624 193 R CB 0.045 30.307 30.300 -0.063 0.000 1.307 193 R HN 0.376 nan 8.270 nan 0.000 0.683 194 N N 0.954 119.685 118.700 0.053 0.000 2.378 194 N HA 0.070 4.811 4.740 0.001 0.000 0.243 194 N C 0.955 176.526 175.510 0.101 0.000 1.137 194 N CA -0.394 52.694 53.050 0.065 0.000 0.862 194 N CB -0.352 38.166 38.487 0.051 0.000 1.116 194 N HN 0.456 nan 8.380 nan 0.000 0.499 195 I N -3.218 117.428 120.570 0.126 0.000 3.793 195 I HA -0.407 3.764 4.170 0.001 0.000 0.157 195 I C 0.299 176.482 176.117 0.111 0.000 0.438 195 I CA 1.595 62.964 61.300 0.115 0.000 1.221 195 I CB -1.112 36.933 38.000 0.075 0.000 1.062 195 I HN 0.282 nan 8.210 nan 0.000 0.236 196 V N -0.967 119.017 119.914 0.118 0.000 3.188 196 V HA 0.721 4.842 4.120 0.001 0.000 0.305 196 V C -1.303 174.885 176.094 0.157 0.000 1.232 196 V CA -0.429 61.937 62.300 0.110 0.000 1.043 196 V CB 2.354 34.230 31.823 0.090 0.000 1.068 196 V HN 0.323 nan 8.190 nan 0.000 0.439 197 H N 1.647 120.728 119.070 0.019 0.000 2.851 197 H HA 0.835 5.392 4.556 0.001 0.000 0.372 197 H C -0.484 174.822 175.328 -0.037 0.000 1.158 197 H CA 0.257 56.334 56.048 0.048 0.000 1.159 197 H CB 2.266 32.099 29.762 0.118 0.000 1.757 197 H HN 1.015 nan 8.280 nan 0.000 0.546 198 G N 1.945 110.219 108.800 -0.877 0.000 2.662 198 G HA2 0.411 4.372 3.960 0.001 0.000 0.302 198 G HA3 0.411 4.372 3.960 0.001 0.000 0.302 198 G C -1.054 173.450 174.900 -0.660 0.000 1.389 198 G CA -0.825 43.893 45.100 -0.636 0.000 0.998 198 G HN 0.692 nan 8.290 nan 0.000 0.502 199 S N 0.405 115.940 115.700 -0.274 0.000 2.558 199 S HA 0.055 4.525 4.470 0.001 0.000 0.291 199 S C 1.136 175.719 174.600 -0.029 0.000 1.306 199 S CA 0.608 58.810 58.200 0.003 0.000 1.056 199 S CB 1.048 64.314 63.200 0.111 0.000 0.836 199 S HN 0.827 nan 8.310 nan 0.000 0.504 200 D N 0.064 120.491 120.400 0.045 0.000 2.348 200 D HA 0.065 4.706 4.640 0.001 0.000 0.211 200 D C 0.533 176.849 176.300 0.027 0.000 0.998 200 D CA 0.169 54.188 54.000 0.033 0.000 0.873 200 D CB 0.054 40.894 40.800 0.067 0.000 0.925 200 D HN 0.411 nan 8.370 nan 0.000 0.524 201 S N -2.177 113.543 115.700 0.032 0.000 2.588 201 S HA 0.427 4.898 4.470 0.001 0.000 0.269 201 S C -2.402 172.212 174.600 0.024 0.000 1.157 201 S CA -1.084 57.130 58.200 0.024 0.000 0.824 201 S CB 1.936 65.154 63.200 0.030 0.000 1.126 201 S HN -0.214 nan 8.310 nan 0.000 0.464 202 P HA -0.124 nan 4.420 nan 0.000 0.215 202 P C 1.044 178.359 177.300 0.025 0.000 1.157 202 P CA 1.437 64.544 63.100 0.012 0.000 0.868 202 P CB 0.004 31.708 31.700 0.005 0.000 0.788 203 E N -0.369 119.848 120.200 0.027 0.000 2.106 203 E HA -0.110 4.241 4.350 0.001 0.000 0.192 203 E C 1.908 178.536 176.600 0.047 0.000 0.984 203 E CA 0.664 57.083 56.400 0.031 0.000 0.806 203 E CB -0.791 28.924 29.700 0.025 0.000 0.750 203 E HN 0.284 nan 8.360 nan 0.000 0.458 204 N N 0.383 119.117 118.700 0.058 0.000 2.396 204 N HA -0.071 4.670 4.740 0.001 0.000 0.180 204 N C 1.789 177.372 175.510 0.121 0.000 1.028 204 N CA 0.983 54.084 53.050 0.085 0.000 0.893 204 N CB -0.210 38.333 38.487 0.093 0.000 0.967 204 N HN 0.220 nan 8.380 nan 0.000 0.440 205 G N 1.207 110.066 108.800 0.099 0.000 2.404 205 G HA2 -0.202 3.759 3.960 0.001 0.000 0.215 205 G HA3 -0.202 3.759 3.960 0.001 0.000 0.215 205 G C 1.652 176.621 174.900 0.116 0.000 1.174 205 G CA 0.523 45.696 45.100 0.121 0.000 0.780 205 G HN 0.295 nan 8.290 nan 0.000 0.537 206 K N -0.052 120.392 120.400 0.073 0.000 2.057 206 K HA -0.047 4.274 4.320 0.001 0.000 0.207 206 K C 2.538 179.177 176.600 0.065 0.000 1.049 206 K CA 1.098 57.419 56.287 0.057 0.000 0.931 206 K CB -0.136 32.385 32.500 0.034 0.000 0.714 206 K HN 0.212 nan 8.250 nan 0.000 0.440 207 R N 1.629 122.170 120.500 0.069 0.000 2.075 207 R HA -0.143 4.198 4.340 0.001 0.000 0.232 207 R C 1.708 178.058 176.300 0.084 0.000 1.126 207 R CA 1.608 57.745 56.100 0.062 0.000 0.963 207 R CB 0.068 30.401 30.300 0.056 0.000 0.858 207 R HN 0.207 nan 8.270 nan 0.000 0.435 208 E N 0.222 120.503 120.200 0.135 0.000 2.107 208 E HA -0.121 4.230 4.350 0.001 0.000 0.191 208 E C 2.004 178.635 176.600 0.051 0.000 0.982 208 E CA 1.222 57.716 56.400 0.156 0.000 0.809 208 E CB -0.002 29.851 29.700 0.256 0.000 0.756 208 E HN 0.394 nan 8.360 nan 0.000 0.459 209 I N 0.701 121.345 120.570 0.124 0.000 2.286 209 I HA -0.177 3.993 4.170 0.001 0.000 0.248 209 I C 2.416 178.644 176.117 0.184 0.000 1.115 209 I CA 1.093 62.527 61.300 0.224 0.000 1.392 209 I CB -0.360 37.741 38.000 0.168 0.000 1.065 209 I HN 0.175 nan 8.210 nan 0.000 0.418 210 G N 0.554 109.408 108.800 0.091 0.000 2.448 210 G HA2 -0.143 3.817 3.960 0.001 0.000 0.218 210 G HA3 -0.143 3.817 3.960 0.001 0.000 0.218 210 G C 1.517 176.412 174.900 -0.008 0.000 1.135 210 G CA 0.336 45.464 45.100 0.046 0.000 0.784 210 G HN 0.155 nan 8.290 nan 0.000 0.543 211 L N -1.358 119.835 121.223 -0.050 0.000 2.127 211 L HA 0.274 4.615 4.340 0.001 0.000 0.203 211 L C 2.315 178.957 176.870 -0.380 0.000 1.080 211 L CA 0.858 55.569 54.840 -0.215 0.000 0.768 211 L CB -0.616 41.278 42.059 -0.275 0.000 0.924 211 L HN 0.361 nan 8.230 nan 0.000 0.444 212 W N -2.012 119.065 121.300 -0.371 0.000 2.576 212 W HA 0.100 4.761 4.660 0.001 0.000 0.275 212 W C 0.757 176.886 176.519 -0.650 0.000 1.241 212 W CA -0.141 56.855 57.345 -0.582 0.000 1.328 212 W CB -0.160 28.795 29.460 -0.843 0.000 1.092 212 W HN -0.202 nan 8.180 nan 0.000 0.586 213 F N 0.815 120.727 119.950 -0.062 0.000 2.440 213 F HA 0.368 4.896 4.527 0.001 0.000 0.328 213 F C 0.840 176.587 175.800 -0.088 0.000 1.070 213 F CA -1.058 56.894 58.000 -0.079 0.000 1.011 213 F CB 0.876 39.864 39.000 -0.019 0.000 1.226 213 F HN -0.496 nan 8.300 nan 0.000 0.491 214 K N 0.472 120.955 120.400 0.139 0.000 2.419 214 K HA 0.206 4.526 4.320 0.001 0.000 0.246 214 K C 0.838 177.480 176.600 0.070 0.000 1.037 214 K CA -0.862 55.460 56.287 0.059 0.000 0.982 214 K CB 0.604 33.122 32.500 0.030 0.000 1.283 214 K HN 0.465 nan 8.250 nan 0.000 0.500 215 E N 0.696 120.917 120.200 0.035 0.000 1.963 215 E HA -0.182 4.168 4.350 0.001 0.000 0.215 215 E C 1.567 178.179 176.600 0.020 0.000 0.993 215 E CA 1.748 58.162 56.400 0.023 0.000 0.880 215 E CB -0.872 28.836 29.700 0.013 0.000 0.811 215 E HN 0.867 nan 8.360 nan 0.000 0.539 216 G N 0.803 109.614 108.800 0.018 0.000 3.374 216 G HA2 -0.068 3.892 3.960 0.001 0.000 0.252 216 G HA3 -0.068 3.892 3.960 0.001 0.000 0.252 216 G C 1.008 175.919 174.900 0.019 0.000 1.326 216 G CA 0.027 45.134 45.100 0.012 0.000 1.133 216 G HN 0.218 nan 8.290 nan 0.000 0.528 217 E N -0.483 119.740 120.200 0.040 0.000 2.230 217 E HA 0.108 4.458 4.350 0.001 0.000 0.192 217 E C 0.887 177.490 176.600 0.005 0.000 0.987 217 E CA -0.131 56.315 56.400 0.077 0.000 0.841 217 E CB 0.032 29.853 29.700 0.201 0.000 0.783 217 E HN 0.352 nan 8.360 nan 0.000 0.481 218 L N 0.712 121.889 121.223 -0.077 0.000 2.395 218 L HA 0.198 4.539 4.340 0.001 0.000 0.269 218 L C -0.520 176.308 176.870 -0.070 0.000 1.133 218 L CA -0.740 53.997 54.840 -0.171 0.000 0.812 218 L CB 1.244 43.180 42.059 -0.205 0.000 1.125 218 L HN 0.114 nan 8.230 nan 0.000 0.452 219 C N 2.793 122.067 119.300 -0.044 0.000 2.301 219 C HA 0.403 4.864 4.460 0.001 0.000 0.323 219 C C -0.065 175.026 174.990 0.168 0.000 1.265 219 C CA -1.339 57.703 59.018 0.040 0.000 1.503 219 C CB 0.720 28.464 27.740 0.008 0.000 2.195 219 C HN 0.554 nan 8.230 nan 0.000 0.477 220 K N 3.830 124.310 120.400 0.133 0.000 2.201 220 K HA 0.565 4.886 4.320 0.001 0.000 0.278 220 K C -0.305 176.453 176.600 0.263 0.000 1.027 220 K CA 0.023 56.388 56.287 0.130 0.000 0.909 220 K CB 1.260 33.778 32.500 0.031 0.000 1.062 220 K HN 0.933 nan 8.250 nan 0.000 0.465 221 W N 0.719 121.997 121.300 -0.037 0.000 3.074 221 W HA 0.427 5.088 4.660 0.001 0.000 0.332 221 W C -1.395 175.118 176.519 -0.010 0.000 1.253 221 W CA -0.753 56.578 57.345 -0.023 0.000 1.180 221 W CB 0.561 30.006 29.460 -0.026 0.000 1.445 221 W HN 0.271 nan 8.180 nan 0.000 0.573 222 D N 1.930 122.405 120.400 0.126 0.000 2.344 222 D HA 0.206 4.847 4.640 0.001 0.000 0.239 222 D C -0.331 175.995 176.300 0.045 0.000 1.064 222 D CA -0.240 53.735 54.000 -0.043 0.000 0.829 222 D CB 2.418 43.225 40.800 0.012 0.000 1.129 222 D HN 0.267 nan 8.370 nan 0.000 0.506 223 S N 1.087 116.682 115.700 -0.175 0.000 2.531 223 S HA 0.268 4.738 4.470 0.001 0.000 0.279 223 S C 1.302 175.957 174.600 0.091 0.000 1.305 223 S CA -0.401 57.796 58.200 -0.004 0.000 1.058 223 S CB 1.128 64.231 63.200 -0.161 0.000 0.899 223 S HN 0.496 nan 8.310 nan 0.000 0.493 224 A N 5.000 127.925 122.820 0.175 0.000 2.019 224 A HA 0.061 4.382 4.320 0.001 0.000 0.219 224 A C 1.721 179.404 177.584 0.165 0.000 1.164 224 A CA 1.089 53.215 52.037 0.149 0.000 0.644 224 A CB -0.468 18.623 19.000 0.152 0.000 0.805 224 A HN 0.850 nan 8.150 nan 0.000 0.449 225 L N -0.876 120.451 121.223 0.174 0.000 2.592 225 L HA 0.111 4.451 4.340 0.001 0.000 0.227 225 L C 2.604 179.574 176.870 0.166 0.000 1.127 225 L CA 0.266 55.246 54.840 0.234 0.000 0.884 225 L CB -0.286 41.891 42.059 0.196 0.000 1.065 225 L HN 0.402 nan 8.230 nan 0.000 0.457 226 A N 0.383 123.241 122.820 0.062 0.000 1.915 226 A HA -0.276 4.045 4.320 0.001 0.000 0.220 226 A C 2.299 179.846 177.584 -0.062 0.000 1.198 226 A CA 2.701 54.730 52.037 -0.014 0.000 0.647 226 A CB -0.892 18.077 19.000 -0.052 0.000 0.825 226 A HN 0.380 nan 8.150 nan 0.000 0.456 227 T N -2.222 112.246 114.554 -0.143 0.000 3.007 227 T HA -0.138 4.212 4.350 0.001 0.000 0.270 227 T C 0.973 175.364 174.700 -0.517 0.000 1.107 227 T CA 1.242 63.122 62.100 -0.366 0.000 1.118 227 T CB -0.352 68.198 68.868 -0.529 0.000 0.889 227 T HN 0.762 nan 8.240 nan 0.000 0.506 228 W N -0.042 121.251 121.300 -0.013 0.000 3.220 228 W HA 0.513 5.173 4.660 0.000 0.000 0.328 228 W C 1.247 177.751 176.519 -0.025 0.000 1.205 228 W CA -0.506 56.830 57.345 -0.014 0.000 1.773 228 W CB 0.080 29.535 29.460 -0.008 0.000 1.086 228 W HN 0.154 nan 8.180 nan 0.000 0.622 229 L N -0.649 120.635 121.223 0.102 0.000 2.717 229 L HA 0.313 4.654 4.340 0.001 0.000 0.239 229 L C 0.769 177.634 176.870 -0.009 0.000 1.086 229 L CA 0.388 55.251 54.840 0.039 0.000 0.897 229 L CB 0.496 42.562 42.059 0.011 0.000 1.214 229 L HN -0.315 nan 8.230 nan 0.000 0.508 230 R N 0.893 121.374 120.500 -0.032 0.000 2.522 230 R HA 0.246 4.587 4.340 0.001 0.000 0.283 230 R C -0.688 175.565 176.300 -0.078 0.000 1.074 230 R CA -0.443 55.631 56.100 -0.043 0.000 0.925 230 R CB 1.662 31.940 30.300 -0.035 0.000 1.205 230 R HN 0.107 nan 8.270 nan 0.000 0.436 231 E N 0.000 120.159 120.200 -0.069 0.000 2.725 231 E HA 0.000 4.351 4.350 0.001 0.000 0.291 231 E CA 0.000 56.345 56.400 -0.092 0.000 0.976 231 E CB 0.000 29.661 29.700 -0.066 0.000 0.812 231 E HN 0.000 nan 8.360 nan 0.000 0.440