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 2an6_1_B DATA FIRST_RESID 92 DATA SEQUENCE NSVLFPCKYA SSGCEITLPH TEKAEHEELC EFRPYSCPCP GASCKWQGSL DATA SEQUENCE DAVMPHLMHQ HKSITTLQGE DIVFLATDIN LPGAVDWVMM QSCFGFHFML DATA SEQUENCE VLEKQEKYDG HQQFFAIVQL IGTRKQAENF AYRLELNGHR RRLTWEATPR DATA SEQUENCE SIHEGIATAI MNSDCLVFDT SIAQLFAENG NLGINVTISM C 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 92 N HA 0.000 nan 4.740 nan 0.000 0.220 92 N C 0.000 175.528 175.510 0.030 0.000 1.280 92 N CA 0.000 53.072 53.050 0.036 0.000 0.885 92 N CB 0.000 38.515 38.487 0.047 0.000 1.341 93 S N 1.338 117.042 115.700 0.006 0.000 2.889 93 S HA 0.035 4.508 4.470 0.004 0.000 0.235 93 S C 0.643 175.218 174.600 -0.042 0.000 0.978 93 S CA 0.105 58.298 58.200 -0.011 0.000 1.010 93 S CB -1.338 61.851 63.200 -0.018 0.000 0.799 93 S HN 0.310 nan 8.310 nan 0.000 0.534 94 V N 2.011 121.903 119.914 -0.038 0.000 2.393 94 V HA 0.251 4.373 4.120 0.004 0.000 0.257 94 V C 0.082 176.079 176.094 -0.162 0.000 1.040 94 V CA -0.053 62.163 62.300 -0.140 0.000 1.097 94 V CB -0.612 31.156 31.823 -0.091 0.000 1.101 94 V HN 0.336 nan 8.190 nan 0.000 0.479 95 L N 6.028 127.111 121.223 -0.234 0.000 2.287 95 L HA 0.505 4.848 4.340 0.004 0.000 0.280 95 L C -0.293 176.445 176.870 -0.220 0.000 1.055 95 L CA -0.231 54.531 54.840 -0.129 0.000 0.863 95 L CB 0.426 42.438 42.059 -0.077 0.000 1.245 95 L HN 0.468 nan 8.230 nan 0.000 0.432 96 F N 4.375 124.305 119.950 -0.034 0.000 2.484 96 F HA 0.259 4.789 4.527 0.005 0.000 0.360 96 F C -1.411 174.347 175.800 -0.070 0.000 1.101 96 F CA -1.919 56.054 58.000 -0.045 0.000 1.251 96 F CB 0.007 38.986 39.000 -0.035 0.000 1.132 96 F HN 0.308 nan 8.300 nan 0.000 0.570 97 P HA -0.043 nan 4.420 nan 0.000 0.271 97 P C -0.259 177.041 177.300 0.001 0.000 1.233 97 P CA -0.451 62.656 63.100 0.011 0.000 0.789 97 P CB 0.843 32.540 31.700 -0.004 0.000 0.951 98 C N 2.626 121.896 119.300 -0.051 0.000 2.604 98 C HA 0.136 4.598 4.460 0.004 0.000 0.396 98 C C 2.446 177.384 174.990 -0.087 0.000 1.282 98 C CA -0.330 58.648 59.018 -0.066 0.000 2.292 98 C CB -0.599 27.137 27.740 -0.007 0.000 2.633 98 C HN 0.701 nan 8.230 nan 0.000 0.620 99 K N 2.311 122.588 120.400 -0.205 0.000 2.032 99 K HA -0.198 4.125 4.320 0.004 0.000 0.209 99 K C 1.136 177.615 176.600 -0.201 0.000 1.048 99 K CA 2.021 58.136 56.287 -0.286 0.000 0.927 99 K CB -0.567 31.624 32.500 -0.515 0.000 0.712 99 K HN 0.880 nan 8.250 nan 0.000 0.441 100 Y N 1.197 121.527 120.300 0.050 0.000 2.619 100 Y HA 0.130 4.682 4.550 0.004 0.000 0.308 100 Y C 2.291 178.189 175.900 -0.002 0.000 1.192 100 Y CA -0.172 57.964 58.100 0.058 0.000 1.319 100 Y CB -0.170 38.365 38.460 0.126 0.000 1.030 100 Y HN 0.224 nan 8.280 nan 0.000 0.517 101 A N 0.116 122.964 122.820 0.047 0.000 2.172 101 A HA -0.157 4.166 4.320 0.004 0.000 0.216 101 A C 2.251 179.829 177.584 -0.010 0.000 1.154 101 A CA 1.302 53.313 52.037 -0.043 0.000 0.701 101 A CB -0.701 18.263 19.000 -0.061 0.000 0.789 101 A HN 0.469 nan 8.150 nan 0.000 0.465 102 S N 0.038 115.758 115.700 0.033 0.000 2.537 102 S HA -0.030 4.442 4.470 0.004 0.000 0.240 102 S C 0.865 175.504 174.600 0.066 0.000 0.981 102 S CA 0.942 59.167 58.200 0.042 0.000 0.948 102 S CB -0.492 62.736 63.200 0.046 0.000 0.759 102 S HN 0.902 nan 8.310 nan 0.000 0.531 103 S N -1.108 114.649 115.700 0.095 0.000 2.569 103 S HA 0.715 5.188 4.470 0.004 0.000 0.215 103 S C 0.715 175.413 174.600 0.162 0.000 1.096 103 S CA -0.295 57.985 58.200 0.134 0.000 1.183 103 S CB 0.383 63.685 63.200 0.170 0.000 1.324 103 S HN 0.989 nan 8.310 nan 0.000 0.421 104 G N 0.525 109.327 108.800 0.003 0.000 2.882 104 G HA2 -0.246 3.717 3.960 0.004 0.000 0.198 104 G HA3 -0.246 3.717 3.960 0.004 0.000 0.198 104 G C 0.419 174.944 174.900 -0.626 0.000 1.977 104 G CA -0.316 44.668 45.100 -0.193 0.000 1.541 104 G HN 1.063 nan 8.290 nan 0.000 0.567 105 C N 3.471 122.129 119.300 -1.070 0.000 2.155 105 C HA 0.364 4.826 4.460 0.004 0.000 0.392 105 C C 1.883 176.660 174.990 -0.356 0.000 1.524 105 C CA 1.697 60.195 59.018 -0.866 0.000 1.479 105 C CB -0.287 27.255 27.740 -0.331 0.000 2.559 105 C HN 0.748 nan 8.230 nan 0.000 0.581 106 E N 5.246 125.309 120.200 -0.227 0.000 2.583 106 E HA 0.139 4.492 4.350 0.004 0.000 0.213 106 E C 0.057 176.625 176.600 -0.053 0.000 0.989 106 E CA -0.332 56.005 56.400 -0.104 0.000 0.991 106 E CB 0.084 29.746 29.700 -0.064 0.000 1.040 106 E HN 0.628 nan 8.360 nan 0.000 0.481 107 I N 2.636 123.184 120.570 -0.038 0.000 2.720 107 I HA 0.209 4.381 4.170 0.004 0.000 0.287 107 I C 0.341 176.406 176.117 -0.087 0.000 1.090 107 I CA -0.228 61.053 61.300 -0.033 0.000 1.384 107 I CB 0.665 38.677 38.000 0.021 0.000 1.420 107 I HN 0.022 nan 8.210 nan 0.000 0.575 108 T N 4.332 118.840 114.554 -0.078 0.000 3.143 108 T HA 0.735 5.088 4.350 0.004 0.000 0.312 108 T C -0.695 173.982 174.700 -0.039 0.000 0.986 108 T CA -0.811 61.254 62.100 -0.058 0.000 1.024 108 T CB 1.101 69.944 68.868 -0.042 0.000 1.030 108 T HN 0.600 nan 8.240 nan 0.000 0.448 109 L N -0.276 120.941 121.223 -0.011 0.000 2.465 109 L HA 0.870 5.212 4.340 0.004 0.000 0.257 109 L C -3.217 173.727 176.870 0.124 0.000 0.988 109 L CA -2.872 51.977 54.840 0.015 0.000 0.827 109 L CB 1.328 43.353 42.059 -0.057 0.000 1.397 109 L HN 0.190 nan 8.230 nan 0.000 0.410 110 P HA -0.082 nan 4.420 nan 0.000 0.266 110 P C 0.499 177.894 177.300 0.159 0.000 1.186 110 P CA 0.262 63.470 63.100 0.181 0.000 0.767 110 P CB 0.205 31.958 31.700 0.087 0.000 0.820 111 H N 2.172 121.311 119.070 0.115 0.000 2.357 111 H HA -0.145 4.414 4.556 0.004 0.000 0.296 111 H C 0.315 175.568 175.328 -0.125 0.000 1.108 111 H CA 2.110 58.069 56.048 -0.149 0.000 1.273 111 H CB -0.134 29.520 29.762 -0.179 0.000 1.367 111 H HN 0.262 nan 8.280 nan 0.000 0.498 112 T N 0.636 114.907 114.554 -0.471 0.000 3.272 112 T HA 0.090 4.442 4.350 0.004 0.000 0.250 112 T C 0.876 175.471 174.700 -0.175 0.000 1.082 112 T CA 0.193 62.039 62.100 -0.422 0.000 0.968 112 T CB 0.077 68.731 68.868 -0.357 0.000 1.015 112 T HN 0.515 nan 8.240 nan 0.000 0.563 113 E N 0.171 120.307 120.200 -0.107 0.000 2.514 113 E HA 0.187 4.540 4.350 0.004 0.000 0.215 113 E C 1.709 178.301 176.600 -0.014 0.000 0.946 113 E CA -0.183 56.195 56.400 -0.036 0.000 1.038 113 E CB 0.435 30.131 29.700 -0.007 0.000 1.069 113 E HN 0.289 nan 8.360 nan 0.000 0.503 114 K N 1.409 121.780 120.400 -0.049 0.000 1.971 114 K HA -0.123 4.200 4.320 0.004 0.000 0.221 114 K C 2.068 178.683 176.600 0.025 0.000 1.050 114 K CA 1.562 57.827 56.287 -0.036 0.000 0.967 114 K CB -0.181 32.266 32.500 -0.090 0.000 0.733 114 K HN 0.039 nan 8.250 nan 0.000 0.445 115 A N 1.174 123.991 122.820 -0.005 0.000 2.225 115 A HA -0.143 4.180 4.320 0.004 0.000 0.215 115 A C 1.088 178.697 177.584 0.042 0.000 1.164 115 A CA 1.230 53.278 52.037 0.018 0.000 0.710 115 A CB -0.323 18.672 19.000 -0.009 0.000 0.780 115 A HN 0.379 nan 8.150 nan 0.000 0.473 116 E N -1.753 118.474 120.200 0.046 0.000 2.368 116 E HA 0.075 4.428 4.350 0.004 0.000 0.188 116 E C 0.563 177.243 176.600 0.134 0.000 1.061 116 E CA 0.280 56.717 56.400 0.061 0.000 0.933 116 E CB -0.080 29.639 29.700 0.031 0.000 1.091 116 E HN 0.959 nan 8.360 nan 0.000 0.458 117 H N -1.558 117.535 119.070 0.038 0.000 3.337 117 H HA 0.150 4.709 4.556 0.004 0.000 0.222 117 H C 0.968 176.361 175.328 0.108 0.000 0.942 117 H CA -0.025 56.064 56.048 0.068 0.000 1.006 117 H CB 0.404 30.203 29.762 0.061 0.000 1.252 117 H HN -0.029 nan 8.280 nan 0.000 0.624 118 E N 0.716 121.103 120.200 0.312 0.000 2.511 118 E HA -0.038 4.315 4.350 0.004 0.000 0.196 118 E C 0.573 177.331 176.600 0.263 0.000 1.066 118 E CA 0.695 57.291 56.400 0.327 0.000 0.871 118 E CB 0.348 30.150 29.700 0.171 0.000 0.863 118 E HN 0.615 nan 8.360 nan 0.000 0.520 119 E N -0.258 120.012 120.200 0.117 0.000 2.514 119 E HA 0.098 4.451 4.350 0.004 0.000 0.215 119 E C 0.976 177.576 176.600 0.001 0.000 0.946 119 E CA -0.057 56.366 56.400 0.038 0.000 1.038 119 E CB 0.609 30.319 29.700 0.017 0.000 1.069 119 E HN 0.044 nan 8.360 nan 0.000 0.503 120 L N 0.806 122.027 121.223 -0.004 0.000 2.965 120 L HA 0.335 4.678 4.340 0.004 0.000 0.254 120 L C -0.034 176.791 176.870 -0.076 0.000 1.220 120 L CA -0.259 54.571 54.840 -0.017 0.000 1.023 120 L CB 0.597 42.642 42.059 -0.025 0.000 1.355 120 L HN 0.103 nan 8.230 nan 0.000 0.545 121 C N -0.113 119.160 119.300 -0.045 0.000 2.595 121 C HA 0.144 4.607 4.460 0.004 0.000 0.384 121 C C 1.836 176.893 174.990 0.112 0.000 1.289 121 C CA -0.381 58.633 59.018 -0.006 0.000 2.372 121 C CB 0.591 28.438 27.740 0.177 0.000 2.593 121 C HN 0.525 nan 8.230 nan 0.000 0.639 122 E N 1.427 121.697 120.200 0.116 0.000 2.474 122 E HA 0.056 4.408 4.350 0.004 0.000 0.195 122 E C 0.561 177.064 176.600 -0.162 0.000 1.039 122 E CA 0.650 56.989 56.400 -0.102 0.000 0.881 122 E CB 0.158 29.753 29.700 -0.176 0.000 0.970 122 E HN 0.766 nan 8.360 nan 0.000 0.486 123 F N 0.229 120.211 119.950 0.053 0.000 2.706 123 F HA 0.180 4.709 4.527 0.004 0.000 0.308 123 F C 1.231 176.964 175.800 -0.112 0.000 1.095 123 F CA -0.450 57.580 58.000 0.050 0.000 1.244 123 F CB 0.432 39.499 39.000 0.111 0.000 1.063 123 F HN -0.242 nan 8.300 nan 0.000 0.582 124 R N 3.261 123.685 120.500 -0.126 0.000 2.638 124 R HA 0.038 4.381 4.340 0.004 0.000 0.268 124 R C -2.496 173.627 176.300 -0.295 0.000 1.006 124 R CA -0.908 54.793 56.100 -0.665 0.000 1.088 124 R CB 0.086 30.061 30.300 -0.540 0.000 0.950 124 R HN -0.024 nan 8.270 nan 0.000 0.419 125 P HA 0.094 nan 4.420 nan 0.000 0.276 125 P C -1.072 176.209 177.300 -0.032 0.000 1.252 125 P CA -0.104 62.961 63.100 -0.058 0.000 0.802 125 P CB 0.425 32.055 31.700 -0.117 0.000 1.035 126 Y N -0.675 119.606 120.300 -0.032 0.000 2.376 126 Y HA 0.310 4.863 4.550 0.004 0.000 0.325 126 Y C 1.009 176.957 175.900 0.081 0.000 1.199 126 Y CA 0.005 58.149 58.100 0.073 0.000 1.206 126 Y CB 1.228 39.831 38.460 0.237 0.000 1.229 126 Y HN 0.236 nan 8.280 nan 0.000 0.480 127 S N 0.621 116.456 115.700 0.224 0.000 2.509 127 S HA 0.201 4.674 4.470 0.004 0.000 0.297 127 S C -0.658 174.140 174.600 0.329 0.000 1.118 127 S CA -0.969 57.370 58.200 0.232 0.000 1.074 127 S CB 1.140 64.396 63.200 0.093 0.000 1.038 127 S HN 0.883 nan 8.310 nan 0.000 0.498 128 C N 6.015 125.552 119.300 0.395 0.000 2.271 128 C HA 0.083 4.545 4.460 0.004 0.000 0.397 128 C C -0.793 174.292 174.990 0.158 0.000 1.533 128 C CA -0.874 58.313 59.018 0.282 0.000 1.433 128 C CB -0.527 27.429 27.740 0.360 0.000 2.511 128 C HN 0.708 nan 8.230 nan 0.000 0.610 129 P HA 0.094 nan 4.420 nan 0.000 0.255 129 P C 0.772 178.065 177.300 -0.012 0.000 1.248 129 P CA 0.038 63.167 63.100 0.048 0.000 0.807 129 P CB -0.472 31.257 31.700 0.048 0.000 1.150 130 C N 4.165 123.418 119.300 -0.077 0.000 2.596 130 C HA 0.094 4.557 4.460 0.004 0.000 0.414 130 C C -0.488 174.498 174.990 -0.008 0.000 1.396 130 C CA -1.065 57.883 59.018 -0.117 0.000 1.698 130 C CB -0.352 27.204 27.740 -0.308 0.000 2.572 130 C HN 0.247 nan 8.230 nan 0.000 0.604 131 P HA 0.135 nan 4.420 nan 0.000 0.245 131 P C 0.690 178.010 177.300 0.033 0.000 1.212 131 P CA 0.506 63.624 63.100 0.030 0.000 0.774 131 P CB -0.328 31.401 31.700 0.050 0.000 0.999 132 G N 0.426 109.253 108.800 0.045 0.000 2.491 132 G HA2 0.235 4.197 3.960 0.004 0.000 0.242 132 G HA3 0.235 4.197 3.960 0.004 0.000 0.242 132 G C 1.197 176.127 174.900 0.051 0.000 1.266 132 G CA 0.171 45.303 45.100 0.053 0.000 0.844 132 G HN 0.148 nan 8.290 nan 0.000 0.571 133 A N 1.220 124.060 122.820 0.034 0.000 2.066 133 A HA 0.039 4.361 4.320 0.004 0.000 0.218 133 A C 2.589 180.199 177.584 0.044 0.000 1.157 133 A CA 1.849 53.903 52.037 0.028 0.000 0.670 133 A CB -0.435 18.570 19.000 0.009 0.000 0.804 133 A HN 0.952 nan 8.150 nan 0.000 0.453 134 S N -0.619 115.114 115.700 0.054 0.000 2.335 134 S HA -0.143 4.329 4.470 0.004 0.000 0.216 134 S C 1.257 175.908 174.600 0.086 0.000 1.032 134 S CA 0.583 58.818 58.200 0.058 0.000 1.000 134 S CB -1.470 61.758 63.200 0.048 0.000 0.928 134 S HN 0.696 nan 8.310 nan 0.000 0.434 135 C N 3.181 122.561 119.300 0.134 0.000 2.523 135 C HA 0.290 4.752 4.460 0.004 0.000 0.406 135 C C 0.678 175.774 174.990 0.177 0.000 1.449 135 C CA -0.016 59.117 59.018 0.190 0.000 1.588 135 C CB -1.118 26.825 27.740 0.338 0.000 2.514 135 C HN 0.589 nan 8.230 nan 0.000 0.606 136 K N 4.770 125.265 120.400 0.159 0.000 3.167 136 K HA 0.217 4.540 4.320 0.004 0.000 0.208 136 K C -0.500 176.169 176.600 0.114 0.000 1.159 136 K CA -0.219 56.137 56.287 0.115 0.000 1.018 136 K CB 0.273 32.809 32.500 0.060 0.000 0.927 136 K HN 0.842 nan 8.250 nan 0.000 0.476 137 W N 1.381 122.643 121.300 -0.063 0.000 2.183 137 W HA 0.223 4.885 4.660 0.004 0.000 0.348 137 W C -0.514 175.925 176.519 -0.134 0.000 1.257 137 W CA 0.257 57.493 57.345 -0.182 0.000 1.324 137 W CB 0.763 29.880 29.460 -0.571 0.000 1.144 137 W HN 0.105 nan 8.180 nan 0.000 0.622 138 Q N 2.290 121.331 119.800 -1.265 0.000 2.391 138 Q HA 0.573 4.916 4.340 0.004 0.000 0.279 138 Q C -0.671 174.208 176.000 -1.868 0.000 1.028 138 Q CA -0.708 54.380 55.803 -1.192 0.000 0.836 138 Q CB 2.255 30.695 28.738 -0.497 0.000 1.414 138 Q HN 0.838 nan 8.270 nan 0.000 0.397 139 G N 0.337 108.461 108.800 -1.126 0.000 2.313 139 G HA2 0.279 4.241 3.960 0.004 0.000 0.296 139 G HA3 0.279 4.241 3.960 0.004 0.000 0.296 139 G C -1.039 173.865 174.900 0.007 0.000 1.356 139 G CA -0.408 44.387 45.100 -0.509 0.000 0.833 139 G HN 0.631 nan 8.290 nan 0.000 0.552 140 S N -0.292 115.433 115.700 0.041 0.000 2.563 140 S HA 0.188 4.661 4.470 0.004 0.000 0.284 140 S C 1.687 176.221 174.600 -0.110 0.000 1.331 140 S CA 0.279 58.487 58.200 0.014 0.000 1.047 140 S CB 1.241 64.449 63.200 0.013 0.000 0.859 140 S HN 1.761 nan 8.310 nan 0.000 0.514 141 L N 1.978 122.944 121.223 -0.428 0.000 2.034 141 L HA -0.228 4.114 4.340 0.004 0.000 0.217 141 L C 2.097 178.799 176.870 -0.281 0.000 1.077 141 L CA 2.588 57.006 54.840 -0.702 0.000 0.769 141 L CB -1.392 40.303 42.059 -0.606 0.000 0.890 141 L HN 0.925 nan 8.230 nan 0.000 0.435 142 D N -0.683 119.629 120.400 -0.145 0.000 2.351 142 D HA -0.151 4.491 4.640 0.004 0.000 0.216 142 D C 1.510 177.792 176.300 -0.030 0.000 0.968 142 D CA 1.097 55.054 54.000 -0.072 0.000 0.899 142 D CB -0.139 40.638 40.800 -0.038 0.000 0.907 142 D HN 0.542 nan 8.370 nan 0.000 0.514 143 A N 0.413 123.254 122.820 0.034 0.000 2.387 143 A HA 0.325 4.647 4.320 0.004 0.000 0.234 143 A C 2.084 179.686 177.584 0.029 0.000 1.253 143 A CA -0.280 51.829 52.037 0.120 0.000 0.894 143 A CB 0.175 19.342 19.000 0.278 0.000 0.963 143 A HN 0.121 nan 8.150 nan 0.000 0.508 144 V N -0.457 119.396 119.914 -0.102 0.000 2.273 144 V HA -0.194 3.928 4.120 0.004 0.000 0.242 144 V C 2.565 178.451 176.094 -0.346 0.000 1.035 144 V CA 1.659 63.764 62.300 -0.325 0.000 1.013 144 V CB -0.596 31.096 31.823 -0.219 0.000 0.652 144 V HN 0.531 nan 8.190 nan 0.000 0.452 145 M N -0.333 119.100 119.600 -0.278 0.000 2.108 145 M HA -0.102 4.380 4.480 0.004 0.000 0.261 145 M C 0.104 176.175 176.300 -0.383 0.000 1.066 145 M CA 2.239 57.336 55.300 -0.338 0.000 1.107 145 M CB -2.142 30.248 32.600 -0.350 0.000 1.356 145 M HN 0.245 nan 8.290 nan 0.000 0.406 146 P HA -0.182 nan 4.420 nan 0.000 0.216 146 P C 1.325 178.180 177.300 -0.741 0.000 1.150 146 P CA 1.553 64.370 63.100 -0.471 0.000 0.843 146 P CB -0.356 31.274 31.700 -0.117 0.000 0.787 147 H N -0.293 118.415 119.070 -0.604 0.000 2.293 147 H HA -0.068 4.490 4.556 0.004 0.000 0.300 147 H C 1.789 176.824 175.328 -0.488 0.000 1.082 147 H CA 1.601 57.245 56.048 -0.674 0.000 1.308 147 H CB -1.107 27.822 29.762 -1.388 0.000 1.375 147 H HN -0.012 nan 8.280 nan 0.000 0.495 148 L N -0.537 120.241 121.223 -0.740 0.000 2.093 148 L HA -0.119 4.224 4.340 0.004 0.000 0.208 148 L C 2.735 179.380 176.870 -0.376 0.000 1.085 148 L CA 1.252 55.740 54.840 -0.587 0.000 0.755 148 L CB -0.348 41.420 42.059 -0.486 0.000 0.904 148 L HN 0.363 nan 8.230 nan 0.000 0.435 149 M N -1.130 118.212 119.600 -0.429 0.000 2.213 149 M HA -0.188 4.294 4.480 0.004 0.000 0.263 149 M C 2.221 178.454 176.300 -0.111 0.000 1.062 149 M CA 1.359 56.489 55.300 -0.283 0.000 1.105 149 M CB -0.319 32.106 32.600 -0.291 0.000 1.385 149 M HN 0.337 nan 8.290 nan 0.000 0.417 150 H N -1.719 117.274 119.070 -0.128 0.000 2.337 150 H HA 0.024 4.582 4.556 0.004 0.000 0.311 150 H C 1.909 177.171 175.328 -0.110 0.000 1.054 150 H CA 1.107 57.102 56.048 -0.089 0.000 1.385 150 H CB -0.836 28.896 29.762 -0.050 0.000 1.437 150 H HN 0.274 nan 8.280 nan 0.000 0.553 151 Q N 1.031 120.787 119.800 -0.073 0.000 2.083 151 Q HA -0.063 4.280 4.340 0.004 0.000 0.198 151 Q C 0.109 175.922 176.000 -0.311 0.000 0.969 151 Q CA 1.134 56.822 55.803 -0.193 0.000 0.838 151 Q CB 0.238 28.807 28.738 -0.282 0.000 0.900 151 Q HN 0.612 nan 8.270 nan 0.000 0.436 152 H N -0.456 118.464 119.070 -0.249 0.000 2.439 152 H HA 0.268 4.826 4.556 0.004 0.000 0.239 152 H C 0.006 175.246 175.328 -0.146 0.000 1.432 152 H CA -0.336 55.608 56.048 -0.174 0.000 1.373 152 H CB 0.677 30.328 29.762 -0.186 0.000 1.463 152 H HN 0.131 nan 8.280 nan 0.000 0.530 153 K N 0.740 121.138 120.400 -0.004 0.000 2.365 153 K HA -0.095 4.227 4.320 0.004 0.000 0.199 153 K C 2.142 178.735 176.600 -0.011 0.000 1.045 153 K CA 0.669 56.948 56.287 -0.014 0.000 0.962 153 K CB 0.248 32.744 32.500 -0.007 0.000 0.759 153 K HN 0.298 nan 8.250 nan 0.000 0.469 154 S N 0.725 116.426 115.700 0.002 0.000 2.528 154 S HA -0.104 4.368 4.470 0.004 0.000 0.244 154 S C 0.670 175.266 174.600 -0.007 0.000 0.982 154 S CA 0.588 58.788 58.200 0.000 0.000 0.953 154 S CB -0.102 63.104 63.200 0.010 0.000 0.754 154 S HN 0.014 nan 8.310 nan 0.000 0.529 155 I N 2.999 123.558 120.570 -0.019 0.000 2.339 155 I HA 0.333 4.506 4.170 0.004 0.000 0.290 155 I C 0.496 176.580 176.117 -0.056 0.000 0.994 155 I CA -0.553 60.721 61.300 -0.044 0.000 1.191 155 I CB 0.816 38.771 38.000 -0.074 0.000 1.343 155 I HN 0.082 nan 8.210 nan 0.000 0.458 156 T N 5.146 119.665 114.554 -0.059 0.000 2.856 156 T HA 0.436 4.789 4.350 0.004 0.000 0.306 156 T C 0.337 175.000 174.700 -0.061 0.000 1.062 156 T CA -0.213 61.851 62.100 -0.059 0.000 1.083 156 T CB 0.546 69.367 68.868 -0.077 0.000 0.984 156 T HN 0.633 nan 8.240 nan 0.000 0.542 157 T N 1.565 116.095 114.554 -0.040 0.000 2.916 157 T HA 0.654 5.006 4.350 0.004 0.000 0.305 157 T C -1.344 173.349 174.700 -0.012 0.000 1.119 157 T CA -0.664 61.427 62.100 -0.015 0.000 1.008 157 T CB 1.765 70.641 68.868 0.013 0.000 1.129 157 T HN 0.468 nan 8.240 nan 0.000 0.480 158 L N 2.172 123.393 121.223 -0.003 0.000 2.466 158 L HA 0.539 4.882 4.340 0.004 0.000 0.258 158 L C -1.502 175.363 176.870 -0.008 0.000 0.973 158 L CA -0.447 54.387 54.840 -0.011 0.000 0.826 158 L CB 2.268 44.312 42.059 -0.025 0.000 1.372 158 L HN 0.738 nan 8.230 nan 0.000 0.409 159 Q N 2.702 122.489 119.800 -0.022 0.000 2.306 159 Q HA 0.877 5.219 4.340 0.004 0.000 0.265 159 Q C -0.516 175.451 176.000 -0.055 0.000 1.022 159 Q CA -0.779 54.999 55.803 -0.041 0.000 0.853 159 Q CB 2.350 31.057 28.738 -0.051 0.000 1.327 159 Q HN 1.001 nan 8.270 nan 0.000 0.449 160 G N 1.174 109.925 108.800 -0.082 0.000 2.957 160 G HA2 -0.128 3.835 3.960 0.004 0.000 0.636 160 G HA3 -0.128 3.835 3.960 0.004 0.000 0.636 160 G C -0.107 174.732 174.900 -0.101 0.000 1.401 160 G CA -0.390 44.652 45.100 -0.098 0.000 0.941 160 G HN 0.821 nan 8.290 nan 0.000 0.610 161 E N 0.464 120.579 120.200 -0.142 0.000 2.520 161 E HA 0.079 4.431 4.350 0.004 0.000 0.201 161 E C -0.014 176.566 176.600 -0.034 0.000 1.122 161 E CA 0.595 56.944 56.400 -0.084 0.000 0.896 161 E CB 0.439 30.090 29.700 -0.082 0.000 0.891 161 E HN 0.236 nan 8.360 nan 0.000 0.533 162 D N 0.868 121.245 120.400 -0.039 0.000 2.634 162 D HA 0.188 4.831 4.640 0.004 0.000 0.236 162 D C -0.631 175.661 176.300 -0.015 0.000 1.323 162 D CA -0.424 53.564 54.000 -0.019 0.000 0.884 162 D CB 0.214 41.004 40.800 -0.017 0.000 1.496 162 D HN 0.350 nan 8.370 nan 0.000 0.525 163 I N -1.836 118.732 120.570 -0.004 0.000 3.540 163 I HA 0.811 4.983 4.170 0.004 0.000 0.288 163 I C -0.935 175.199 176.117 0.028 0.000 1.169 163 I CA -0.845 60.459 61.300 0.007 0.000 1.038 163 I CB 2.007 40.010 38.000 0.005 0.000 1.338 163 I HN -0.112 nan 8.210 nan 0.000 0.507 164 V N 1.778 121.719 119.914 0.045 0.000 2.482 164 V HA 0.318 4.440 4.120 0.004 0.000 0.295 164 V C -0.759 175.415 176.094 0.133 0.000 1.026 164 V CA -0.297 62.045 62.300 0.071 0.000 0.856 164 V CB 1.203 33.053 31.823 0.046 0.000 1.001 164 V HN 0.634 nan 8.190 nan 0.000 0.424 165 F N 6.185 126.120 119.950 -0.025 0.000 2.424 165 F HA 0.640 5.169 4.527 0.004 0.000 0.356 165 F C -0.415 175.358 175.800 -0.045 0.000 1.110 165 F CA -0.708 57.280 58.000 -0.020 0.000 1.161 165 F CB 0.985 39.973 39.000 -0.020 0.000 1.115 165 F HN 0.480 nan 8.300 nan 0.000 0.507 166 L N 7.722 129.224 121.223 0.465 0.000 2.324 166 L HA 0.529 4.871 4.340 0.004 0.000 0.274 166 L C -0.473 176.571 176.870 0.290 0.000 1.012 166 L CA -0.339 54.648 54.840 0.245 0.000 0.859 166 L CB 0.750 42.886 42.059 0.128 0.000 1.224 166 L HN 0.651 nan 8.230 nan 0.000 0.429 167 A N 3.247 126.111 122.820 0.072 0.000 2.396 167 A HA 0.430 4.753 4.320 0.004 0.000 0.279 167 A C 0.469 178.091 177.584 0.065 0.000 1.165 167 A CA 0.099 52.022 52.037 -0.190 0.000 0.824 167 A CB -0.170 18.105 19.000 -1.208 0.000 1.100 167 A HN 0.706 nan 8.150 nan 0.000 0.516 168 T N 2.287 117.132 114.554 0.485 0.000 2.907 168 T HA 0.340 4.692 4.350 0.004 0.000 0.298 168 T C -0.107 174.884 174.700 0.485 0.000 1.017 168 T CA 0.177 62.513 62.100 0.392 0.000 1.118 168 T CB -0.148 68.901 68.868 0.301 0.000 0.948 168 T HN 0.765 nan 8.240 nan 0.000 0.531 169 D N 2.670 123.245 120.400 0.293 0.000 2.927 169 D HA -0.169 4.473 4.640 0.004 0.000 0.236 169 D C 1.206 177.754 176.300 0.414 0.000 1.163 169 D CA 0.946 55.109 54.000 0.272 0.000 0.801 169 D CB -1.392 39.532 40.800 0.205 0.000 0.975 169 D HN 0.766 nan 8.370 nan 0.000 0.413 170 I N -2.471 118.319 120.570 0.367 0.000 2.546 170 I HA -0.190 3.983 4.170 0.004 0.000 0.255 170 I C 1.745 178.147 176.117 0.476 0.000 1.163 170 I CA 0.767 62.348 61.300 0.469 0.000 1.457 170 I CB -0.225 37.853 38.000 0.130 0.000 1.092 170 I HN -0.080 nan 8.210 nan 0.000 0.434 171 N N 1.970 120.849 118.700 0.298 0.000 2.512 171 N HA 0.108 4.850 4.740 0.004 0.000 0.183 171 N C 0.652 176.271 175.510 0.180 0.000 1.073 171 N CA 0.363 53.547 53.050 0.224 0.000 0.911 171 N CB -0.342 38.235 38.487 0.150 0.000 0.964 171 N HN 0.392 nan 8.380 nan 0.000 0.447 172 L N 2.429 123.764 121.223 0.187 0.000 2.678 172 L HA -0.047 4.296 4.340 0.004 0.000 0.285 172 L C -2.011 174.908 176.870 0.080 0.000 1.233 172 L CA -0.734 54.170 54.840 0.108 0.000 0.920 172 L CB -0.332 41.769 42.059 0.070 0.000 1.176 172 L HN -0.106 nan 8.230 nan 0.000 0.495 173 P HA 0.445 nan 4.420 nan 0.000 0.286 173 P C 0.096 177.397 177.300 0.001 0.000 1.269 173 P CA 0.078 63.192 63.100 0.022 0.000 0.787 173 P CB 1.657 33.368 31.700 0.018 0.000 0.920 174 G N 1.898 110.690 108.800 -0.013 0.000 2.408 174 G HA2 0.242 4.205 3.960 0.004 0.000 0.682 174 G HA3 0.242 4.205 3.960 0.004 0.000 0.682 174 G C -0.983 173.896 174.900 -0.036 0.000 1.303 174 G CA -0.431 44.653 45.100 -0.026 0.000 0.966 174 G HN 0.500 nan 8.290 nan 0.000 0.560 175 A N -0.050 122.745 122.820 -0.041 0.000 2.475 175 A HA 0.598 4.920 4.320 0.004 0.000 0.293 175 A C 0.768 178.321 177.584 -0.052 0.000 1.252 175 A CA 0.499 52.511 52.037 -0.042 0.000 0.920 175 A CB -0.326 18.647 19.000 -0.045 0.000 1.125 175 A HN 1.783 nan 8.150 nan 0.000 0.528 176 V N 2.596 122.481 119.914 -0.048 0.000 3.109 176 V HA 0.686 4.809 4.120 0.004 0.000 0.317 176 V C -0.100 175.937 176.094 -0.095 0.000 1.074 176 V CA -0.134 62.069 62.300 -0.162 0.000 1.033 176 V CB 1.845 33.529 31.823 -0.233 0.000 1.111 176 V HN 1.082 nan 8.190 nan 0.000 0.458 177 D N -1.110 119.126 120.400 -0.275 0.000 2.706 177 D HA 0.291 4.934 4.640 0.004 0.000 0.227 177 D C -1.753 174.534 176.300 -0.022 0.000 1.233 177 D CA -0.621 53.417 54.000 0.063 0.000 0.768 177 D CB 0.948 41.821 40.800 0.121 0.000 1.490 177 D HN 0.491 nan 8.370 nan 0.000 0.458 178 W N 1.628 123.049 121.300 0.202 0.000 2.666 178 W HA 0.652 5.314 4.660 0.003 0.000 0.334 178 W C -1.020 175.651 176.519 0.253 0.000 1.051 178 W CA -1.072 56.425 57.345 0.253 0.000 1.224 178 W CB 2.184 31.903 29.460 0.431 0.000 1.405 178 W HN 0.308 nan 8.180 nan 0.000 0.513 179 V N 2.458 122.560 119.914 0.314 0.000 2.962 179 V HA 0.722 4.844 4.120 0.004 0.000 0.313 179 V C -0.274 175.798 176.094 -0.037 0.000 1.099 179 V CA -1.101 61.291 62.300 0.154 0.000 0.971 179 V CB 1.862 33.725 31.823 0.067 0.000 1.028 179 V HN 0.688 nan 8.190 nan 0.000 0.430 180 M N 2.944 122.471 119.600 -0.122 0.000 2.790 180 M HA 0.754 5.237 4.480 0.004 0.000 0.272 180 M C -2.460 173.765 176.300 -0.124 0.000 1.168 180 M CA -0.516 54.648 55.300 -0.226 0.000 0.829 180 M CB 2.571 34.841 32.600 -0.550 0.000 1.675 180 M HN 0.560 nan 8.290 nan 0.000 0.505 181 M N 2.027 121.574 119.600 -0.089 0.000 2.464 181 M HA 0.463 4.946 4.480 0.004 0.000 0.308 181 M C -1.448 174.873 176.300 0.036 0.000 1.127 181 M CA -0.430 54.869 55.300 -0.001 0.000 0.913 181 M CB 2.297 34.897 32.600 0.002 0.000 1.689 181 M HN 0.841 nan 8.290 nan 0.000 0.445 182 Q N 2.315 122.181 119.800 0.111 0.000 2.397 182 Q HA 0.383 4.726 4.340 0.004 0.000 0.260 182 Q C -1.343 174.754 176.000 0.162 0.000 1.002 182 Q CA -0.348 55.513 55.803 0.096 0.000 0.716 182 Q CB 1.450 30.222 28.738 0.056 0.000 1.258 182 Q HN 0.812 nan 8.270 nan 0.000 0.477 183 S N 2.178 117.928 115.700 0.083 0.000 2.489 183 S HA 0.745 5.217 4.470 0.004 0.000 0.277 183 S C -0.092 174.492 174.600 -0.027 0.000 1.230 183 S CA -0.588 57.591 58.200 -0.036 0.000 1.053 183 S CB 0.461 63.534 63.200 -0.212 0.000 0.955 183 S HN 0.729 nan 8.310 nan 0.000 0.488 184 C N -0.109 119.223 119.300 0.053 0.000 3.284 184 C HA 0.767 5.229 4.460 0.004 0.000 0.338 184 C C -0.249 174.880 174.990 0.232 0.000 1.237 184 C CA -1.333 57.679 59.018 -0.010 0.000 1.276 184 C CB -1.099 26.588 27.740 -0.088 0.000 1.601 184 C HN 0.992 nan 8.230 nan 0.000 0.494 185 F N 1.399 121.401 119.950 0.086 0.000 2.926 185 F HA -0.008 4.522 4.527 0.004 0.000 0.288 185 F C 1.714 177.630 175.800 0.193 0.000 0.756 185 F CA 1.868 59.989 58.000 0.201 0.000 1.292 185 F CB -1.234 37.971 39.000 0.342 0.000 1.482 185 F HN 2.245 nan 8.300 nan 0.000 0.400 186 G N -0.969 107.907 108.800 0.127 0.000 2.179 186 G HA2 -0.311 3.652 3.960 0.004 0.000 0.260 186 G HA3 -0.311 3.652 3.960 0.004 0.000 0.260 186 G C -0.049 174.632 174.900 -0.364 0.000 0.977 186 G CA 0.179 45.199 45.100 -0.133 0.000 0.641 186 G HN 0.498 nan 8.290 nan 0.000 0.533 187 F N -0.044 119.916 119.950 0.017 0.000 2.603 187 F HA 0.675 5.205 4.527 0.004 0.000 0.317 187 F C 0.397 176.092 175.800 -0.176 0.000 1.066 187 F CA -1.087 56.877 58.000 -0.061 0.000 0.941 187 F CB 1.727 40.694 39.000 -0.054 0.000 1.291 187 F HN -0.017 nan 8.300 nan 0.000 0.472 188 H N 1.638 120.773 119.070 0.109 0.000 2.495 188 H HA 0.432 4.990 4.556 0.004 0.000 0.348 188 H C -1.453 173.782 175.328 -0.155 0.000 1.113 188 H CA -0.543 55.533 56.048 0.047 0.000 1.195 188 H CB 2.018 31.776 29.762 -0.006 0.000 1.521 188 H HN 0.340 nan 8.280 nan 0.000 0.509 189 F N 1.792 121.792 119.950 0.084 0.000 2.540 189 F HA 0.295 4.824 4.527 0.004 0.000 0.317 189 F C 0.272 176.070 175.800 -0.003 0.000 1.104 189 F CA -0.795 57.202 58.000 -0.004 0.000 0.913 189 F CB 2.024 40.984 39.000 -0.066 0.000 1.170 189 F HN 0.311 nan 8.300 nan 0.000 0.450 190 M N 5.673 125.348 119.600 0.126 0.000 2.088 190 M HA 0.571 5.053 4.480 0.004 0.000 0.346 190 M C -1.885 174.469 176.300 0.091 0.000 1.111 190 M CA -0.248 55.095 55.300 0.072 0.000 1.017 190 M CB 0.474 33.087 32.600 0.022 0.000 1.568 190 M HN 0.496 nan 8.290 nan 0.000 0.445 191 L N 6.000 127.288 121.223 0.108 0.000 2.313 191 L HA 0.781 5.124 4.340 0.004 0.000 0.283 191 L C -1.006 176.061 176.870 0.328 0.000 1.013 191 L CA -1.012 53.953 54.840 0.208 0.000 0.816 191 L CB 1.441 43.666 42.059 0.277 0.000 1.236 191 L HN 0.447 nan 8.230 nan 0.000 0.419 192 V N 4.368 124.491 119.914 0.349 0.000 2.686 192 V HA 0.490 4.612 4.120 0.004 0.000 0.306 192 V C -0.912 175.370 176.094 0.314 0.000 1.065 192 V CA -0.498 62.003 62.300 0.335 0.000 0.894 192 V CB 2.977 34.915 31.823 0.193 0.000 1.004 192 V HN 0.581 nan 8.190 nan 0.000 0.424 193 L N 4.539 125.987 121.223 0.375 0.000 2.406 193 L HA 0.663 5.005 4.340 0.004 0.000 0.270 193 L C -0.576 176.569 176.870 0.459 0.000 0.982 193 L CA 0.187 55.174 54.840 0.246 0.000 0.843 193 L CB 1.622 43.595 42.059 -0.142 0.000 1.225 193 L HN 0.780 nan 8.230 nan 0.000 0.412 194 E N 5.126 125.561 120.200 0.392 0.000 2.207 194 E HA 0.235 4.588 4.350 0.004 0.000 0.250 194 E C -1.097 175.714 176.600 0.351 0.000 0.890 194 E CA -0.651 55.963 56.400 0.357 0.000 0.749 194 E CB 0.992 30.802 29.700 0.184 0.000 1.193 194 E HN 0.567 nan 8.360 nan 0.000 0.423 195 K N 4.094 124.694 120.400 0.333 0.000 2.339 195 K HA 0.108 4.431 4.320 0.004 0.000 0.286 195 K C -0.677 175.915 176.600 -0.014 0.000 1.050 195 K CA 0.094 56.371 56.287 -0.017 0.000 0.956 195 K CB 0.630 33.052 32.500 -0.130 0.000 0.990 195 K HN 0.626 nan 8.250 nan 0.000 0.475 196 Q N 1.696 121.485 119.800 -0.017 0.000 2.534 196 Q HA 0.207 4.550 4.340 0.004 0.000 0.290 196 Q C -1.414 174.581 176.000 -0.008 0.000 0.991 196 Q CA -1.067 54.710 55.803 -0.044 0.000 0.783 196 Q CB 1.176 29.846 28.738 -0.114 0.000 1.470 196 Q HN 0.498 nan 8.270 nan 0.000 0.406 197 E N 1.466 121.651 120.200 -0.025 0.000 1.941 197 E HA 0.062 4.415 4.350 0.004 0.000 0.275 197 E C 0.145 176.762 176.600 0.027 0.000 1.113 197 E CA -0.028 56.380 56.400 0.014 0.000 0.878 197 E CB 0.682 30.383 29.700 0.000 0.000 1.070 197 E HN 0.628 nan 8.360 nan 0.000 0.399 198 K N 3.627 124.091 120.400 0.107 0.000 2.031 198 K HA -0.065 4.258 4.320 0.004 0.000 0.205 198 K C -0.400 176.117 176.600 -0.138 0.000 1.049 198 K CA 1.003 57.288 56.287 -0.004 0.000 0.939 198 K CB 0.212 32.797 32.500 0.142 0.000 0.717 198 K HN 0.402 nan 8.250 nan 0.000 0.438 199 Y N 1.854 122.199 120.300 0.076 0.000 2.328 199 Y HA 0.201 4.753 4.550 0.003 0.000 0.336 199 Y C -0.839 175.094 175.900 0.055 0.000 0.960 199 Y CA -1.896 56.237 58.100 0.054 0.000 1.134 199 Y CB 1.129 39.621 38.460 0.052 0.000 1.166 199 Y HN -0.011 nan 8.280 nan 0.000 0.464 200 D N 3.324 123.815 120.400 0.152 0.000 2.899 200 D HA 0.143 4.786 4.640 0.004 0.000 0.254 200 D C 1.174 177.541 176.300 0.112 0.000 1.320 200 D CA 1.996 56.055 54.000 0.097 0.000 0.929 200 D CB 0.256 41.093 40.800 0.061 0.000 1.148 200 D HN 1.044 nan 8.370 nan 0.000 0.571 201 G N 2.132 110.997 108.800 0.109 0.000 2.205 201 G HA2 -0.204 3.759 3.960 0.004 0.000 0.180 201 G HA3 -0.204 3.759 3.960 0.004 0.000 0.180 201 G C 0.021 175.024 174.900 0.172 0.000 1.004 201 G CA -0.490 44.676 45.100 0.109 0.000 0.670 201 G HN 0.683 nan 8.290 nan 0.000 0.496 202 H N 0.394 119.505 119.070 0.068 0.000 3.239 202 H HA 0.546 5.104 4.556 0.004 0.000 0.320 202 H C -0.386 174.986 175.328 0.073 0.000 1.074 202 H CA -0.269 55.816 56.048 0.061 0.000 1.553 202 H CB 1.043 30.834 29.762 0.049 0.000 1.752 202 H HN 0.247 nan 8.280 nan 0.000 0.513 203 Q N 3.125 122.817 119.800 -0.180 0.000 2.261 203 Q HA 0.380 4.723 4.340 0.004 0.000 0.252 203 Q C -0.803 175.046 176.000 -0.252 0.000 0.915 203 Q CA -0.371 55.338 55.803 -0.156 0.000 0.915 203 Q CB 1.032 29.663 28.738 -0.178 0.000 1.204 203 Q HN 0.678 nan 8.270 nan 0.000 0.421 204 Q N 1.824 121.521 119.800 -0.170 0.000 2.456 204 Q HA 0.405 4.747 4.340 0.004 0.000 0.284 204 Q C -1.370 174.361 176.000 -0.449 0.000 1.061 204 Q CA -0.636 54.986 55.803 -0.303 0.000 0.799 204 Q CB 1.780 30.374 28.738 -0.240 0.000 1.445 204 Q HN 0.522 nan 8.270 nan 0.000 0.411 205 F N 0.436 120.010 119.950 -0.627 0.000 2.380 205 F HA 0.479 5.009 4.527 0.004 0.000 0.321 205 F C -0.004 175.320 175.800 -0.793 0.000 1.103 205 F CA -0.159 57.459 58.000 -0.635 0.000 1.067 205 F CB 0.771 39.069 39.000 -1.170 0.000 1.265 205 F HN 0.423 nan 8.300 nan 0.000 0.517 206 F N 1.211 121.146 119.950 -0.025 0.000 2.824 206 F HA 0.381 4.910 4.527 0.003 0.000 0.368 206 F C -0.087 175.730 175.800 0.028 0.000 1.398 206 F CA -0.722 57.270 58.000 -0.014 0.000 1.142 206 F CB 0.334 39.324 39.000 -0.016 0.000 1.997 206 F HN 0.437 nan 8.300 nan 0.000 0.598 207 A N 2.294 125.203 122.820 0.148 0.000 2.366 207 A HA 0.812 5.134 4.320 0.004 0.000 0.272 207 A C -0.505 177.163 177.584 0.140 0.000 1.135 207 A CA -0.279 51.829 52.037 0.119 0.000 0.804 207 A CB 0.788 19.810 19.000 0.037 0.000 1.064 207 A HN 0.680 nan 8.150 nan 0.000 0.499 208 I N 2.022 122.668 120.570 0.126 0.000 3.004 208 I HA 0.595 4.768 4.170 0.004 0.000 0.305 208 I C -1.574 174.525 176.117 -0.030 0.000 1.312 208 I CA -0.779 60.575 61.300 0.091 0.000 0.992 208 I CB 2.249 40.310 38.000 0.102 0.000 1.282 208 I HN 0.415 nan 8.210 nan 0.000 0.449 209 V N 4.654 124.403 119.914 -0.274 0.000 2.769 209 V HA 0.563 4.686 4.120 0.004 0.000 0.312 209 V C -0.990 175.032 176.094 -0.119 0.000 1.061 209 V CA -0.461 61.674 62.300 -0.276 0.000 0.931 209 V CB 1.986 33.447 31.823 -0.602 0.000 1.010 209 V HN 0.762 nan 8.190 nan 0.000 0.433 210 Q N 2.858 122.667 119.800 0.015 0.000 2.389 210 Q HA 0.684 5.027 4.340 0.004 0.000 0.277 210 Q C -1.411 174.594 176.000 0.008 0.000 1.082 210 Q CA -0.948 54.880 55.803 0.042 0.000 0.810 210 Q CB 3.044 31.804 28.738 0.036 0.000 1.374 210 Q HN 0.573 nan 8.270 nan 0.000 0.422 211 L N 2.134 123.293 121.223 -0.106 0.000 2.275 211 L HA 0.352 4.695 4.340 0.004 0.000 0.288 211 L C -0.638 176.073 176.870 -0.265 0.000 1.046 211 L CA -0.302 54.242 54.840 -0.494 0.000 0.805 211 L CB 0.795 42.523 42.059 -0.553 0.000 1.193 211 L HN 0.661 nan 8.230 nan 0.000 0.426 212 I N 6.465 126.885 120.570 -0.250 0.000 2.501 212 I HA 0.308 4.480 4.170 0.004 0.000 0.305 212 I C 0.759 176.855 176.117 -0.036 0.000 1.197 212 I CA 0.365 61.617 61.300 -0.080 0.000 1.793 212 I CB -1.795 36.171 38.000 -0.057 0.000 1.521 212 I HN 0.812 nan 8.210 nan 0.000 0.843 213 G N 3.037 111.822 108.800 -0.024 0.000 2.550 213 G HA2 0.393 4.355 3.960 0.004 0.000 0.293 213 G HA3 0.393 4.355 3.960 0.004 0.000 0.293 213 G C -0.469 174.449 174.900 0.029 0.000 1.402 213 G CA -0.449 44.662 45.100 0.018 0.000 0.784 213 G HN 0.299 nan 8.290 nan 0.000 0.482 214 T N -1.981 112.580 114.554 0.012 0.000 2.828 214 T HA 0.329 4.681 4.350 0.004 0.000 0.290 214 T C 1.493 176.162 174.700 -0.051 0.000 1.019 214 T CA 0.080 62.154 62.100 -0.044 0.000 1.031 214 T CB 1.161 69.992 68.868 -0.061 0.000 1.001 214 T HN 0.636 nan 8.240 nan 0.000 0.531 215 R N 1.048 121.508 120.500 -0.067 0.000 2.115 215 R HA 0.068 4.411 4.340 0.004 0.000 0.226 215 R C 2.486 178.771 176.300 -0.025 0.000 1.100 215 R CA 0.860 56.946 56.100 -0.024 0.000 0.980 215 R CB -0.278 30.019 30.300 -0.005 0.000 0.875 215 R HN 0.643 nan 8.270 nan 0.000 0.445 216 K N 1.515 121.893 120.400 -0.037 0.000 2.034 216 K HA -0.252 4.071 4.320 0.004 0.000 0.214 216 K C 2.222 178.787 176.600 -0.058 0.000 1.051 216 K CA 1.947 58.212 56.287 -0.037 0.000 0.931 216 K CB -0.245 32.237 32.500 -0.030 0.000 0.715 216 K HN 0.311 nan 8.250 nan 0.000 0.446 217 Q N 0.108 119.875 119.800 -0.056 0.000 2.133 217 Q HA -0.202 4.141 4.340 0.004 0.000 0.208 217 Q C 2.232 178.166 176.000 -0.109 0.000 0.991 217 Q CA 1.683 57.428 55.803 -0.097 0.000 0.867 217 Q CB -0.308 28.383 28.738 -0.078 0.000 0.911 217 Q HN 0.419 nan 8.270 nan 0.000 0.417 218 A N 1.132 123.940 122.820 -0.021 0.000 1.969 218 A HA -0.149 4.173 4.320 0.004 0.000 0.218 218 A C 1.763 179.400 177.584 0.089 0.000 1.169 218 A CA 0.890 52.995 52.037 0.113 0.000 0.635 218 A CB -0.166 18.892 19.000 0.095 0.000 0.810 218 A HN 0.207 nan 8.150 nan 0.000 0.445 219 E N 0.720 120.911 120.200 -0.015 0.000 2.472 219 E HA -0.100 4.253 4.350 0.004 0.000 0.200 219 E C 0.408 176.932 176.600 -0.127 0.000 1.046 219 E CA 0.442 56.821 56.400 -0.036 0.000 0.871 219 E CB -0.222 29.454 29.700 -0.040 0.000 0.806 219 E HN 0.646 nan 8.360 nan 0.000 0.533 220 N N -0.310 118.207 118.700 -0.304 0.000 2.270 220 N HA 0.082 4.825 4.740 0.004 0.000 0.198 220 N C 0.045 175.140 175.510 -0.691 0.000 1.117 220 N CA 0.218 52.943 53.050 -0.542 0.000 0.845 220 N CB 0.424 38.443 38.487 -0.781 0.000 0.980 220 N HN 0.040 nan 8.380 nan 0.000 0.486 221 F N 0.363 120.276 119.950 -0.060 0.000 2.661 221 F HA 0.735 5.264 4.527 0.004 0.000 0.347 221 F C 0.064 175.843 175.800 -0.034 0.000 1.086 221 F CA -1.202 56.758 58.000 -0.067 0.000 1.016 221 F CB 1.546 40.566 39.000 0.033 0.000 1.368 221 F HN -0.222 nan 8.300 nan 0.000 0.505 222 A N 0.430 123.365 122.820 0.192 0.000 2.594 222 A HA 0.714 5.036 4.320 0.004 0.000 0.295 222 A C -2.146 175.486 177.584 0.079 0.000 1.071 222 A CA -0.613 51.465 52.037 0.070 0.000 0.685 222 A CB 1.186 20.158 19.000 -0.045 0.000 1.285 222 A HN 0.798 nan 8.150 nan 0.000 0.405 223 Y N -0.370 119.901 120.300 -0.048 0.000 2.634 223 Y HA 0.918 5.470 4.550 0.004 0.000 0.340 223 Y C -0.470 175.358 175.900 -0.119 0.000 1.058 223 Y CA -1.239 56.816 58.100 -0.076 0.000 1.081 223 Y CB 1.506 39.948 38.460 -0.029 0.000 1.295 223 Y HN 0.838 nan 8.280 nan 0.000 0.487 224 R N 2.303 122.819 120.500 0.026 0.000 2.522 224 R HA 0.617 4.960 4.340 0.004 0.000 0.283 224 R C -2.250 174.091 176.300 0.069 0.000 1.074 224 R CA -0.529 55.499 56.100 -0.119 0.000 0.925 224 R CB 1.430 31.657 30.300 -0.122 0.000 1.205 224 R HN 0.929 nan 8.270 nan 0.000 0.436 225 L N 2.302 123.575 121.223 0.083 0.000 2.322 225 L HA 0.686 5.029 4.340 0.004 0.000 0.269 225 L C -0.392 176.461 176.870 -0.028 0.000 1.012 225 L CA -0.825 54.071 54.840 0.093 0.000 0.815 225 L CB 1.928 44.111 42.059 0.205 0.000 1.295 225 L HN 0.677 nan 8.230 nan 0.000 0.438 226 E N 2.201 122.344 120.200 -0.095 0.000 2.378 226 E HA 0.424 4.777 4.350 0.004 0.000 0.283 226 E C -2.177 174.278 176.600 -0.242 0.000 0.979 226 E CA -0.594 55.709 56.400 -0.162 0.000 0.795 226 E CB 2.310 31.942 29.700 -0.114 0.000 1.221 226 E HN 0.555 nan 8.360 nan 0.000 0.428 227 L N 4.183 125.172 121.223 -0.390 0.000 2.372 227 L HA 0.503 4.846 4.340 0.004 0.000 0.273 227 L C -0.120 176.516 176.870 -0.389 0.000 0.989 227 L CA -0.754 53.736 54.840 -0.583 0.000 0.841 227 L CB 1.369 42.670 42.059 -1.264 0.000 1.225 227 L HN 0.446 nan 8.230 nan 0.000 0.414 228 N N 1.581 120.237 118.700 -0.072 0.000 2.482 228 N HA 0.798 5.541 4.740 0.004 0.000 0.279 228 N C -0.142 175.569 175.510 0.336 0.000 1.182 228 N CA -0.450 52.681 53.050 0.135 0.000 0.969 228 N CB 2.674 41.192 38.487 0.052 0.000 1.201 228 N HN 0.696 nan 8.380 nan 0.000 0.523 229 G N -1.059 107.879 108.800 0.231 0.000 2.495 229 G HA2 0.048 4.010 3.960 0.004 0.000 0.294 229 G HA3 0.048 4.010 3.960 0.004 0.000 0.294 229 G C -1.827 173.106 174.900 0.054 0.000 1.397 229 G CA -0.700 44.451 45.100 0.085 0.000 0.790 229 G HN 0.644 nan 8.290 nan 0.000 0.486 230 H N 1.050 120.070 119.070 -0.083 0.000 3.086 230 H HA 0.152 4.711 4.556 0.004 0.000 0.265 230 H C 0.546 175.843 175.328 -0.052 0.000 1.092 230 H CA 0.109 56.124 56.048 -0.055 0.000 1.487 230 H CB 0.004 29.733 29.762 -0.055 0.000 1.514 230 H HN 0.581 nan 8.280 nan 0.000 0.497 231 R N 3.237 123.552 120.500 -0.308 0.000 3.158 231 R HA -0.224 4.118 4.340 0.004 0.000 0.244 231 R C -0.628 175.570 176.300 -0.170 0.000 0.900 231 R CA 0.942 56.879 56.100 -0.273 0.000 0.618 231 R CB -1.501 28.550 30.300 -0.415 0.000 1.061 231 R HN 0.738 nan 8.270 nan 0.000 0.471 232 R N -0.581 119.872 120.500 -0.077 0.000 2.594 232 R HA 0.661 5.003 4.340 0.004 0.000 0.265 232 R C -1.089 175.284 176.300 0.121 0.000 1.070 232 R CA -1.351 54.739 56.100 -0.018 0.000 0.909 232 R CB 2.112 32.352 30.300 -0.099 0.000 1.243 232 R HN 0.253 nan 8.270 nan 0.000 0.455 233 R N 1.920 122.506 120.500 0.143 0.000 2.561 233 R HA 0.471 4.814 4.340 0.004 0.000 0.266 233 R C -2.087 174.247 176.300 0.057 0.000 1.091 233 R CA -0.851 55.330 56.100 0.135 0.000 0.927 233 R CB 1.999 32.321 30.300 0.036 0.000 1.240 233 R HN 0.661 nan 8.270 nan 0.000 0.449 234 L N 2.648 123.825 121.223 -0.077 0.000 2.381 234 L HA 0.653 4.996 4.340 0.004 0.000 0.274 234 L C -1.545 175.222 176.870 -0.171 0.000 0.988 234 L CA 0.173 54.941 54.840 -0.119 0.000 0.824 234 L CB 2.588 44.527 42.059 -0.201 0.000 1.263 234 L HN 0.729 nan 8.230 nan 0.000 0.410 235 T N 4.600 119.103 114.554 -0.084 0.000 2.841 235 T HA 0.397 4.750 4.350 0.004 0.000 0.283 235 T C -1.576 173.119 174.700 -0.008 0.000 1.000 235 T CA -0.244 61.807 62.100 -0.081 0.000 0.977 235 T CB 1.273 70.078 68.868 -0.105 0.000 0.979 235 T HN 0.654 nan 8.240 nan 0.000 0.446 236 W N 3.776 125.019 121.300 -0.095 0.000 2.532 236 W HA 0.612 5.275 4.660 0.005 0.000 0.321 236 W C -1.342 175.097 176.519 -0.133 0.000 1.037 236 W CA -0.704 56.597 57.345 -0.073 0.000 1.220 236 W CB 1.040 30.494 29.460 -0.011 0.000 1.361 236 W HN 0.696 nan 8.180 nan 0.000 0.468 237 E N 3.432 122.652 120.200 -1.632 0.000 2.343 237 E HA 0.838 5.191 4.350 0.004 0.000 0.270 237 E C -1.011 174.621 176.600 -1.613 0.000 0.895 237 E CA -0.668 54.872 56.400 -1.433 0.000 0.767 237 E CB 2.357 31.619 29.700 -0.730 0.000 1.248 237 E HN 0.562 nan 8.360 nan 0.000 0.440 238 A N 0.459 122.581 122.820 -1.164 0.000 2.489 238 A HA 0.543 4.866 4.320 0.004 0.000 0.293 238 A C -0.781 176.566 177.584 -0.395 0.000 1.004 238 A CA -0.577 51.106 52.037 -0.589 0.000 0.626 238 A CB 0.684 19.625 19.000 -0.099 0.000 1.345 238 A HN 0.590 nan 8.150 nan 0.000 0.447 239 T N 0.716 115.257 114.554 -0.022 0.000 2.913 239 T HA 0.651 5.004 4.350 0.004 0.000 0.297 239 T C -2.165 172.810 174.700 0.459 0.000 1.029 239 T CA -1.103 61.109 62.100 0.187 0.000 1.104 239 T CB 0.781 69.733 68.868 0.140 0.000 0.964 239 T HN 0.535 nan 8.240 nan 0.000 0.532 240 P HA 0.273 nan 4.420 nan 0.000 0.277 240 P C -0.250 177.208 177.300 0.263 0.000 1.240 240 P CA -0.693 62.659 63.100 0.420 0.000 0.798 240 P CB 0.603 32.524 31.700 0.367 0.000 0.979 241 R N 0.659 121.272 120.500 0.189 0.000 2.641 241 R HA 0.219 4.562 4.340 0.004 0.000 0.269 241 R C 0.780 177.134 176.300 0.089 0.000 1.074 241 R CA -0.250 55.929 56.100 0.131 0.000 1.133 241 R CB -0.143 30.222 30.300 0.109 0.000 1.029 241 R HN 0.473 nan 8.270 nan 0.000 0.488 242 S N 1.623 117.370 115.700 0.078 0.000 2.576 242 S HA 0.051 4.524 4.470 0.004 0.000 0.276 242 S C 1.769 176.429 174.600 0.100 0.000 1.339 242 S CA -0.761 57.483 58.200 0.073 0.000 1.039 242 S CB 0.350 63.592 63.200 0.070 0.000 0.902 242 S HN 0.521 nan 8.310 nan 0.000 0.516 243 I N 2.479 123.128 120.570 0.131 0.000 3.428 243 I HA 0.078 4.250 4.170 0.004 0.000 0.286 243 I C 1.478 177.678 176.117 0.139 0.000 1.287 243 I CA 0.944 62.325 61.300 0.136 0.000 1.396 243 I CB -2.115 35.978 38.000 0.154 0.000 1.062 243 I HN 0.675 nan 8.210 nan 0.000 0.471 244 H N 2.545 121.592 119.070 -0.038 0.000 2.780 244 H HA -0.221 4.338 4.556 0.004 0.000 0.301 244 H C 2.209 177.468 175.328 -0.116 0.000 1.020 244 H CA 2.820 58.734 56.048 -0.224 0.000 1.110 244 H CB -0.416 29.202 29.762 -0.239 0.000 1.504 244 H HN 0.455 nan 8.280 nan 0.000 0.728 245 E N 0.745 120.984 120.200 0.064 0.000 2.332 245 E HA -0.237 4.116 4.350 0.004 0.000 0.223 245 E C 0.813 177.412 176.600 -0.003 0.000 1.095 245 E CA 1.300 57.709 56.400 0.015 0.000 0.897 245 E CB -0.558 29.173 29.700 0.052 0.000 0.763 245 E HN 0.760 nan 8.360 nan 0.000 0.464 246 G N -0.521 108.289 108.800 0.016 0.000 2.880 246 G HA2 -0.217 3.745 3.960 0.004 0.000 0.617 246 G HA3 -0.217 3.745 3.960 0.004 0.000 0.617 246 G C 0.373 175.289 174.900 0.025 0.000 1.493 246 G CA 0.073 45.183 45.100 0.016 0.000 0.916 246 G HN 0.697 nan 8.290 nan 0.000 0.553 247 I N -2.377 118.207 120.570 0.025 0.000 3.708 247 I HA 0.548 4.721 4.170 0.004 0.000 0.302 247 I C 2.685 178.806 176.117 0.007 0.000 1.255 247 I CA 1.509 62.827 61.300 0.029 0.000 1.362 247 I CB -0.668 37.357 38.000 0.042 0.000 1.100 247 I HN 1.377 nan 8.210 nan 0.000 0.434 248 A N 1.304 124.117 122.820 -0.012 0.000 1.935 248 A HA -0.401 3.922 4.320 0.004 0.000 0.224 248 A C 2.478 180.039 177.584 -0.038 0.000 1.324 248 A CA 3.363 55.377 52.037 -0.038 0.000 0.686 248 A CB -1.806 17.172 19.000 -0.037 0.000 0.837 248 A HN 0.568 nan 8.150 nan 0.000 0.481 249 T N -1.103 113.440 114.554 -0.019 0.000 2.652 249 T HA -0.085 4.267 4.350 0.004 0.000 0.267 249 T C 1.996 176.694 174.700 -0.004 0.000 1.039 249 T CA 2.722 64.815 62.100 -0.012 0.000 1.153 249 T CB -0.628 68.240 68.868 -0.000 0.000 0.863 249 T HN 0.816 nan 8.240 nan 0.000 0.428 250 A N 1.717 124.545 122.820 0.013 0.000 1.859 250 A HA -0.043 4.280 4.320 0.004 0.000 0.217 250 A C 2.316 179.910 177.584 0.017 0.000 1.198 250 A CA 2.007 54.060 52.037 0.026 0.000 0.629 250 A CB -0.940 18.090 19.000 0.050 0.000 0.830 250 A HN 0.698 nan 8.150 nan 0.000 0.446 251 I N -1.430 119.145 120.570 0.007 0.000 2.423 251 I HA -0.260 3.912 4.170 0.004 0.000 0.254 251 I C 2.573 178.665 176.117 -0.042 0.000 1.151 251 I CA 1.574 62.874 61.300 0.001 0.000 1.421 251 I CB -0.656 37.269 38.000 -0.124 0.000 1.079 251 I HN 0.342 nan 8.210 nan 0.000 0.431 252 M N 2.288 121.854 119.600 -0.057 0.000 2.066 252 M HA -0.192 4.290 4.480 0.004 0.000 0.259 252 M C 1.868 178.164 176.300 -0.007 0.000 1.074 252 M CA 1.870 57.134 55.300 -0.059 0.000 1.114 252 M CB -1.105 31.462 32.600 -0.056 0.000 1.306 252 M HN 0.230 nan 8.290 nan 0.000 0.411 253 N N -0.751 117.954 118.700 0.009 0.000 2.512 253 N HA -0.050 4.693 4.740 0.004 0.000 0.183 253 N C 0.126 175.661 175.510 0.042 0.000 1.073 253 N CA 0.939 54.007 53.050 0.028 0.000 0.911 253 N CB -0.043 38.459 38.487 0.024 0.000 0.964 253 N HN 0.412 nan 8.380 nan 0.000 0.447 254 S N 0.288 116.019 115.700 0.053 0.000 3.533 254 S HA -0.125 4.347 4.470 0.004 0.000 0.287 254 S C -0.611 173.939 174.600 -0.083 0.000 1.241 254 S CA 0.200 58.429 58.200 0.049 0.000 0.858 254 S CB -1.139 62.101 63.200 0.066 0.000 1.033 254 S HN 0.492 nan 8.310 nan 0.000 0.619 255 D N 1.770 122.118 120.400 -0.087 0.000 2.500 255 D HA 0.559 5.202 4.640 0.004 0.000 0.219 255 D C 0.390 176.519 176.300 -0.286 0.000 1.137 255 D CA 0.653 54.559 54.000 -0.156 0.000 0.946 255 D CB -0.290 40.510 40.800 0.001 0.000 1.022 255 D HN 0.701 nan 8.370 nan 0.000 0.518 256 C N 1.477 120.253 119.300 -0.875 0.000 2.984 256 C HA 0.344 4.807 4.460 0.004 0.000 0.279 256 C C -1.801 172.344 174.990 -1.409 0.000 1.256 256 C CA -1.293 57.147 59.018 -0.964 0.000 1.167 256 C CB -0.392 27.212 27.740 -0.228 0.000 1.358 256 C HN 0.439 nan 8.230 nan 0.000 0.417 257 L N 1.355 122.155 121.223 -0.705 0.000 2.307 257 L HA 0.911 5.253 4.340 0.004 0.000 0.284 257 L C -0.663 176.139 176.870 -0.113 0.000 1.023 257 L CA -0.257 54.404 54.840 -0.299 0.000 0.810 257 L CB 1.592 43.736 42.059 0.142 0.000 1.231 257 L HN 0.888 nan 8.230 nan 0.000 0.423 258 V N 6.557 126.428 119.914 -0.070 0.000 2.532 258 V HA 0.545 4.668 4.120 0.004 0.000 0.294 258 V C -0.647 175.435 176.094 -0.019 0.000 1.036 258 V CA -0.394 61.764 62.300 -0.238 0.000 0.876 258 V CB 0.956 32.567 31.823 -0.355 0.000 1.012 258 V HN 0.738 nan 8.190 nan 0.000 0.432 259 F N 1.501 121.344 119.950 -0.178 0.000 2.650 259 F HA 0.940 5.469 4.527 0.004 0.000 0.320 259 F C -0.816 175.009 175.800 0.042 0.000 1.091 259 F CA -1.053 56.925 58.000 -0.036 0.000 0.962 259 F CB 1.553 40.556 39.000 0.004 0.000 1.363 259 F HN 0.426 nan 8.300 nan 0.000 0.482 260 D N -0.645 119.842 120.400 0.144 0.000 2.228 260 D HA 0.190 4.832 4.640 0.004 0.000 0.247 260 D C 1.038 177.466 176.300 0.213 0.000 0.995 260 D CA -0.127 53.911 54.000 0.064 0.000 0.903 260 D CB 1.512 42.362 40.800 0.085 0.000 1.205 260 D HN 0.841 nan 8.370 nan 0.000 0.459 261 T N -0.772 113.868 114.554 0.144 0.000 2.685 261 T HA -0.283 4.070 4.350 0.004 0.000 0.268 261 T C 1.852 176.676 174.700 0.206 0.000 1.034 261 T CA 2.087 64.348 62.100 0.269 0.000 1.149 261 T CB -0.542 68.393 68.868 0.112 0.000 0.860 261 T HN 0.270 nan 8.240 nan 0.000 0.449 262 S N 0.519 116.294 115.700 0.125 0.000 2.381 262 S HA -0.094 4.379 4.470 0.004 0.000 0.230 262 S C 1.825 176.498 174.600 0.122 0.000 1.052 262 S CA 1.757 60.021 58.200 0.106 0.000 1.068 262 S CB -0.528 62.729 63.200 0.096 0.000 0.918 262 S HN 0.633 nan 8.310 nan 0.000 0.448 263 I N 0.346 121.035 120.570 0.199 0.000 2.628 263 I HA 0.054 4.226 4.170 0.004 0.000 0.255 263 I C 2.139 178.411 176.117 0.259 0.000 1.119 263 I CA 0.730 62.141 61.300 0.184 0.000 1.448 263 I CB -0.349 37.816 38.000 0.274 0.000 1.133 263 I HN 0.281 nan 8.210 nan 0.000 0.438 264 A N 0.357 123.457 122.820 0.467 0.000 2.255 264 A HA -0.262 4.060 4.320 0.004 0.000 0.218 264 A C 1.940 179.644 177.584 0.199 0.000 1.175 264 A CA 1.412 53.697 52.037 0.413 0.000 0.682 264 A CB -0.469 18.723 19.000 0.320 0.000 0.784 264 A HN 0.529 nan 8.150 nan 0.000 0.482 265 Q N -0.773 119.098 119.800 0.118 0.000 2.212 265 Q HA 0.060 4.403 4.340 0.004 0.000 0.199 265 Q C 1.643 177.620 176.000 -0.038 0.000 0.950 265 Q CA 1.168 56.998 55.803 0.044 0.000 0.863 265 Q CB -0.291 28.470 28.738 0.038 0.000 0.944 265 Q HN 0.802 nan 8.270 nan 0.000 0.465 266 L N -2.388 118.728 121.223 -0.178 0.000 2.640 266 L HA 0.282 4.625 4.340 0.004 0.000 0.230 266 L C 1.175 177.801 176.870 -0.406 0.000 1.123 266 L CA 0.056 54.716 54.840 -0.299 0.000 0.900 266 L CB -0.130 41.668 42.059 -0.435 0.000 1.146 266 L HN -0.057 nan 8.230 nan 0.000 0.484 267 F N 0.621 120.537 119.950 -0.057 0.000 2.680 267 F HA 0.435 4.964 4.527 0.004 0.000 0.290 267 F C 1.716 177.460 175.800 -0.093 0.000 1.114 267 F CA -0.439 57.499 58.000 -0.103 0.000 1.333 267 F CB 0.287 39.171 39.000 -0.193 0.000 1.091 267 F HN -0.020 nan 8.300 nan 0.000 0.606 268 A N 1.069 123.948 122.820 0.098 0.000 2.351 268 A HA 0.291 4.613 4.320 0.004 0.000 0.257 268 A C -0.256 177.346 177.584 0.030 0.000 1.087 268 A CA -0.078 51.982 52.037 0.037 0.000 0.798 268 A CB 0.248 19.264 19.000 0.027 0.000 1.033 268 A HN 0.318 nan 8.150 nan 0.000 0.488 269 E N 1.305 121.519 120.200 0.022 0.000 2.176 269 E HA 0.246 4.599 4.350 0.004 0.000 0.267 269 E C -0.849 175.767 176.600 0.027 0.000 0.893 269 E CA -0.713 55.699 56.400 0.020 0.000 0.761 269 E CB 0.459 30.170 29.700 0.017 0.000 1.133 269 E HN 0.720 nan 8.360 nan 0.000 0.409 270 N N 3.400 122.116 118.700 0.027 0.000 2.637 270 N HA -0.236 4.507 4.740 0.004 0.000 0.287 270 N C 0.474 176.014 175.510 0.050 0.000 1.130 270 N CA 0.996 54.067 53.050 0.034 0.000 0.764 270 N CB -0.814 37.691 38.487 0.031 0.000 0.935 270 N HN 1.001 nan 8.380 nan 0.000 0.558 271 G N 0.747 109.581 108.800 0.058 0.000 2.337 271 G HA2 -0.331 3.631 3.960 0.004 0.000 0.290 271 G HA3 -0.331 3.631 3.960 0.004 0.000 0.290 271 G C -0.135 174.819 174.900 0.090 0.000 1.003 271 G CA 0.539 45.689 45.100 0.082 0.000 0.825 271 G HN 0.715 nan 8.290 nan 0.000 0.509 272 N N -0.676 118.057 118.700 0.056 0.000 2.519 272 N HA 0.367 5.109 4.740 0.004 0.000 0.286 272 N C -0.844 174.652 175.510 -0.022 0.000 1.079 272 N CA -0.572 52.502 53.050 0.041 0.000 0.878 272 N CB 1.865 40.385 38.487 0.055 0.000 1.375 272 N HN 0.172 nan 8.380 nan 0.000 0.514 273 L N 1.781 122.935 121.223 -0.115 0.000 2.281 273 L HA 0.492 4.835 4.340 0.004 0.000 0.285 273 L C 0.689 177.451 176.870 -0.181 0.000 1.074 273 L CA -0.119 54.608 54.840 -0.188 0.000 0.817 273 L CB 0.579 42.422 42.059 -0.361 0.000 1.168 273 L HN 0.537 nan 8.230 nan 0.000 0.434 274 G N 6.473 115.201 108.800 -0.121 0.000 2.322 274 G HA2 0.555 4.518 3.960 0.004 0.000 0.309 274 G HA3 0.555 4.518 3.960 0.004 0.000 0.309 274 G C -0.688 174.114 174.900 -0.162 0.000 1.121 274 G CA -0.437 44.606 45.100 -0.096 0.000 0.886 274 G HN 0.585 nan 8.290 nan 0.000 0.447 275 I N 2.377 122.848 120.570 -0.165 0.000 2.382 275 I HA 0.166 4.339 4.170 0.004 0.000 0.286 275 I C -0.076 176.002 176.117 -0.064 0.000 1.002 275 I CA -0.644 60.539 61.300 -0.195 0.000 1.135 275 I CB 1.577 39.387 38.000 -0.317 0.000 1.288 275 I HN 0.438 nan 8.210 nan 0.000 0.448 276 N N 5.716 124.379 118.700 -0.061 0.000 2.470 276 N HA 0.267 5.010 4.740 0.004 0.000 0.268 276 N C -0.882 174.633 175.510 0.008 0.000 1.136 276 N CA -0.283 52.758 53.050 -0.014 0.000 0.961 276 N CB 1.817 40.285 38.487 -0.031 0.000 1.067 276 N HN 0.215 nan 8.380 nan 0.000 0.468 277 V N 1.998 121.938 119.914 0.043 0.000 2.384 277 V HA 0.287 4.409 4.120 0.004 0.000 0.287 277 V C 0.375 176.484 176.094 0.026 0.000 1.020 277 V CA -0.741 61.593 62.300 0.057 0.000 0.850 277 V CB 1.257 33.138 31.823 0.096 0.000 0.987 277 V HN 0.707 nan 8.190 nan 0.000 0.436 278 T N 3.329 117.894 114.554 0.019 0.000 2.779 278 T HA 0.781 5.134 4.350 0.004 0.000 0.280 278 T C -0.624 174.078 174.700 0.002 0.000 0.987 278 T CA -0.468 61.634 62.100 0.004 0.000 0.966 278 T CB 0.994 69.861 68.868 -0.002 0.000 0.933 278 T HN 0.319 nan 8.240 nan 0.000 0.442 279 I N 3.465 124.015 120.570 -0.034 0.000 2.392 279 I HA 0.594 4.767 4.170 0.004 0.000 0.295 279 I C 0.642 176.801 176.117 0.071 0.000 0.985 279 I CA -0.436 60.809 61.300 -0.090 0.000 1.221 279 I CB 1.795 39.541 38.000 -0.424 0.000 1.366 279 I HN 0.958 nan 8.210 nan 0.000 0.467 280 S N 6.241 121.957 115.700 0.027 0.000 2.685 280 S HA 0.755 5.228 4.470 0.004 0.000 0.282 280 S C -0.877 173.691 174.600 -0.052 0.000 1.159 280 S CA -0.953 57.278 58.200 0.052 0.000 0.833 280 S CB 2.067 65.288 63.200 0.036 0.000 1.151 280 S HN 0.519 nan 8.310 nan 0.000 0.485 281 M N 0.703 120.239 119.600 -0.106 0.000 2.761 281 M HA 0.745 5.228 4.480 0.004 0.000 0.305 281 M C -0.940 175.292 176.300 -0.113 0.000 1.235 281 M CA -0.648 54.551 55.300 -0.169 0.000 0.850 281 M CB 2.126 34.547 32.600 -0.298 0.000 1.744 281 M HN 1.152 nan 8.290 nan 0.000 0.480 282 C N 0.000 119.205 119.300 -0.158 0.000 2.653 282 C HA 0.000 4.463 4.460 0.004 0.000 0.325 282 C CA 0.000 58.949 59.018 -0.116 0.000 1.963 282 C CB 0.000 27.681 27.740 -0.098 0.000 2.134 282 C HN 0.000 nan 8.230 nan 0.000 0.568