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 1pbw_1_B DATA FIRST_RESID 115 DATA SEQUENCE LPDLAEQFAP PDIAPPLLIK LVEAIEKKGL ECSTLYRTQS SSNLAELRQL DATA SEQUENCE LDCDTPSVDL EMIDVHVLAD AFKRYLLDLP NPVIPAAVYS EMISLAPEVQ DATA SEQUENCE SSEEYIQLLK KLIRSPSIPH QYWLTLQYLL KHFFKLSQTS SKNLLNARVL DATA SEQUENCE SEIFSPMLFR FSAASSDNTE NLIKVIEILI STEWNERQPA PALPP 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 115 L HA 0.000 nan 4.340 nan 0.000 0.249 115 L C 0.000 176.847 176.870 -0.039 0.000 1.165 115 L CA 0.000 54.816 54.840 -0.041 0.000 0.813 115 L CB 0.000 41.994 42.059 -0.108 0.000 0.961 116 P HA 0.103 nan 4.420 nan 0.000 0.272 116 P C -0.779 176.506 177.300 -0.024 0.000 1.240 116 P CA -0.249 62.845 63.100 -0.010 0.000 0.791 116 P CB 0.589 32.294 31.700 0.007 0.000 0.978 117 D N 0.398 120.793 120.400 -0.008 0.000 2.400 117 D HA -0.030 4.606 4.640 -0.007 0.000 0.238 117 D C 1.372 177.650 176.300 -0.037 0.000 1.157 117 D CA 0.029 54.028 54.000 -0.001 0.000 0.889 117 D CB 0.788 41.615 40.800 0.044 0.000 1.199 117 D HN 0.241 nan 8.370 nan 0.000 0.436 118 L N 2.568 123.719 121.223 -0.119 0.000 2.127 118 L HA -0.205 4.130 4.340 -0.007 0.000 0.211 118 L C 2.452 179.227 176.870 -0.158 0.000 1.089 118 L CA 1.331 56.069 54.840 -0.170 0.000 0.757 118 L CB -0.328 41.430 42.059 -0.502 0.000 0.899 118 L HN 0.474 nan 8.230 nan 0.000 0.434 119 A N -0.787 121.948 122.820 -0.140 0.000 2.209 119 A HA -0.137 4.179 4.320 -0.007 0.000 0.212 119 A C 1.957 179.485 177.584 -0.095 0.000 1.158 119 A CA 1.177 53.146 52.037 -0.113 0.000 0.742 119 A CB -0.227 18.793 19.000 0.033 0.000 0.790 119 A HN 0.461 nan 8.150 nan 0.000 0.472 120 E N -1.365 118.807 120.200 -0.047 0.000 2.511 120 E HA 0.043 4.388 4.350 -0.007 0.000 0.209 120 E C 1.755 178.362 176.600 0.011 0.000 0.986 120 E CA -0.071 56.317 56.400 -0.021 0.000 0.974 120 E CB 0.222 29.921 29.700 -0.001 0.000 1.030 120 E HN 0.669 nan 8.360 nan 0.000 0.490 121 Q N -0.321 119.511 119.800 0.054 0.000 2.212 121 Q HA 0.035 4.370 4.340 -0.007 0.000 0.199 121 Q C 0.087 176.230 176.000 0.238 0.000 0.950 121 Q CA 0.780 56.668 55.803 0.142 0.000 0.863 121 Q CB 0.338 29.195 28.738 0.198 0.000 0.944 121 Q HN 0.155 nan 8.270 nan 0.000 0.465 122 F N -2.599 117.322 119.950 -0.049 0.000 2.817 122 F HA 0.758 5.281 4.527 -0.006 0.000 0.317 122 F C -1.967 173.813 175.800 -0.034 0.000 1.168 122 F CA -1.690 56.279 58.000 -0.052 0.000 0.911 122 F CB 0.707 39.658 39.000 -0.081 0.000 1.337 122 F HN -0.265 nan 8.300 nan 0.000 0.464 123 A N 1.155 123.869 122.820 -0.177 0.000 2.574 123 A HA 0.875 5.190 4.320 -0.007 0.000 0.297 123 A C -3.223 174.310 177.584 -0.086 0.000 1.062 123 A CA -1.942 49.917 52.037 -0.297 0.000 0.686 123 A CB 1.242 20.157 19.000 -0.141 0.000 1.285 123 A HN 0.553 nan 8.150 nan 0.000 0.403 124 P HA 0.161 nan 4.420 nan 0.000 0.270 124 P C -1.462 175.825 177.300 -0.022 0.000 1.221 124 P CA 0.231 63.310 63.100 -0.035 0.000 0.788 124 P CB -0.289 31.342 31.700 -0.115 0.000 0.904 125 P HA -0.337 nan 4.420 nan 0.000 0.219 125 P C -0.238 177.085 177.300 0.040 0.000 1.043 125 P CA 1.737 64.841 63.100 0.006 0.000 0.903 125 P CB -1.018 30.680 31.700 -0.004 0.000 0.621 126 D N -0.146 120.300 120.400 0.078 0.000 2.443 126 D HA 0.079 4.715 4.640 -0.007 0.000 0.239 126 D C 1.769 178.163 176.300 0.156 0.000 1.136 126 D CA 0.270 54.332 54.000 0.103 0.000 0.879 126 D CB 0.376 41.271 40.800 0.158 0.000 1.195 126 D HN 0.408 nan 8.370 nan 0.000 0.443 127 I N -1.086 119.466 120.570 -0.030 0.000 3.603 127 I HA 0.374 4.539 4.170 -0.007 0.000 0.297 127 I C 0.530 176.387 176.117 -0.433 0.000 1.269 127 I CA 0.164 61.403 61.300 -0.101 0.000 1.361 127 I CB 0.329 38.262 38.000 -0.112 0.000 1.063 127 I HN 0.232 nan 8.210 nan 0.000 0.448 128 A N 0.549 122.804 122.820 -0.942 0.000 2.586 128 A HA 0.685 5.000 4.320 -0.007 0.000 0.291 128 A C -2.996 173.629 177.584 -1.597 0.000 1.062 128 A CA -1.128 50.008 52.037 -1.501 0.000 0.666 128 A CB 0.106 18.293 19.000 -1.355 0.000 1.281 128 A HN -0.077 nan 8.150 nan 0.000 0.421 129 P HA 0.201 nan 4.420 nan 0.000 0.268 129 P C -1.885 175.159 177.300 -0.426 0.000 1.204 129 P CA -0.833 61.916 63.100 -0.584 0.000 0.768 129 P CB 0.271 31.840 31.700 -0.218 0.000 0.842 130 P HA -0.187 nan 4.420 nan 0.000 0.216 130 P C 1.429 178.612 177.300 -0.194 0.000 1.153 130 P CA 1.092 64.073 63.100 -0.198 0.000 0.858 130 P CB -0.099 31.540 31.700 -0.103 0.000 0.789 131 L N -1.054 120.066 121.223 -0.172 0.000 2.093 131 L HA -0.081 4.254 4.340 -0.007 0.000 0.208 131 L C 2.338 179.013 176.870 -0.325 0.000 1.085 131 L CA 1.492 56.220 54.840 -0.187 0.000 0.755 131 L CB -1.447 40.549 42.059 -0.104 0.000 0.904 131 L HN -0.167 nan 8.230 nan 0.000 0.435 132 L N -0.582 120.365 121.223 -0.460 0.000 2.093 132 L HA -0.124 4.212 4.340 -0.007 0.000 0.208 132 L C 2.282 179.020 176.870 -0.220 0.000 1.085 132 L CA 1.700 56.249 54.840 -0.485 0.000 0.755 132 L CB -0.439 41.320 42.059 -0.501 0.000 0.904 132 L HN 0.284 nan 8.230 nan 0.000 0.435 133 I N -0.757 119.646 120.570 -0.280 0.000 2.226 133 I HA -0.320 3.846 4.170 -0.007 0.000 0.245 133 I C 2.392 178.453 176.117 -0.093 0.000 1.100 133 I CA 1.294 62.489 61.300 -0.176 0.000 1.374 133 I CB -0.289 37.530 38.000 -0.301 0.000 1.057 133 I HN 0.223 nan 8.210 nan 0.000 0.413 134 K N 0.751 121.077 120.400 -0.123 0.000 2.026 134 K HA -0.123 4.193 4.320 -0.007 0.000 0.208 134 K C 2.073 178.628 176.600 -0.076 0.000 1.048 134 K CA 1.299 57.532 56.287 -0.089 0.000 0.929 134 K CB -0.192 32.256 32.500 -0.087 0.000 0.713 134 K HN 0.194 nan 8.250 nan 0.000 0.439 135 L N 0.299 121.472 121.223 -0.083 0.000 1.989 135 L HA -0.245 4.091 4.340 -0.007 0.000 0.211 135 L C 2.307 179.129 176.870 -0.081 0.000 1.071 135 L CA 1.182 55.997 54.840 -0.041 0.000 0.749 135 L CB -0.573 41.497 42.059 0.019 0.000 0.890 135 L HN 0.032 nan 8.230 nan 0.000 0.431 136 V N -0.197 119.640 119.914 -0.129 0.000 2.287 136 V HA -0.293 3.823 4.120 -0.007 0.000 0.248 136 V C 2.402 178.358 176.094 -0.229 0.000 1.053 136 V CA 1.940 64.033 62.300 -0.344 0.000 1.027 136 V CB -0.525 31.069 31.823 -0.381 0.000 0.646 136 V HN 0.472 nan 8.190 nan 0.000 0.447 137 E N 0.098 120.232 120.200 -0.110 0.000 2.106 137 E HA -0.166 4.180 4.350 -0.007 0.000 0.192 137 E C 2.333 178.889 176.600 -0.074 0.000 0.984 137 E CA 1.217 57.572 56.400 -0.074 0.000 0.806 137 E CB -0.314 29.360 29.700 -0.043 0.000 0.750 137 E HN 0.609 nan 8.360 nan 0.000 0.458 138 A N 1.441 124.217 122.820 -0.074 0.000 1.877 138 A HA -0.175 4.140 4.320 -0.007 0.000 0.216 138 A C 2.199 179.735 177.584 -0.080 0.000 1.186 138 A CA 1.116 53.113 52.037 -0.066 0.000 0.620 138 A CB -0.628 18.340 19.000 -0.054 0.000 0.822 138 A HN 0.123 nan 8.150 nan 0.000 0.443 139 I N -0.353 120.156 120.570 -0.102 0.000 2.226 139 I HA -0.271 3.895 4.170 -0.007 0.000 0.245 139 I C 2.382 178.445 176.117 -0.090 0.000 1.100 139 I CA 1.756 62.984 61.300 -0.120 0.000 1.374 139 I CB -0.442 37.470 38.000 -0.148 0.000 1.057 139 I HN 0.429 nan 8.210 nan 0.000 0.413 140 E N 0.315 120.479 120.200 -0.060 0.000 2.285 140 E HA -0.164 4.182 4.350 -0.007 0.000 0.194 140 E C 2.040 178.612 176.600 -0.048 0.000 0.997 140 E CA 0.329 56.711 56.400 -0.029 0.000 0.845 140 E CB 0.057 29.757 29.700 0.001 0.000 0.782 140 E HN 0.229 nan 8.360 nan 0.000 0.491 141 K N 1.489 121.857 120.400 -0.054 0.000 2.103 141 K HA -0.111 4.205 4.320 -0.007 0.000 0.204 141 K C 1.381 177.947 176.600 -0.056 0.000 1.052 141 K CA 1.291 57.549 56.287 -0.049 0.000 0.945 141 K CB 0.221 32.694 32.500 -0.046 0.000 0.722 141 K HN 0.022 nan 8.250 nan 0.000 0.443 142 K N -2.044 118.313 120.400 -0.073 0.000 2.370 142 K HA 0.144 4.459 4.320 -0.007 0.000 0.194 142 K C 1.441 177.977 176.600 -0.108 0.000 1.070 142 K CA 0.549 56.786 56.287 -0.084 0.000 0.998 142 K CB 0.783 33.227 32.500 -0.094 0.000 0.911 142 K HN 0.083 nan 8.250 nan 0.000 0.533 143 G N 0.570 109.293 108.800 -0.128 0.000 3.519 143 G HA2 0.045 4.001 3.960 -0.007 0.000 0.269 143 G HA3 0.045 4.001 3.960 -0.007 0.000 0.269 143 G C 0.972 175.794 174.900 -0.130 0.000 1.028 143 G CA -0.311 44.693 45.100 -0.159 0.000 0.809 143 G HN -0.029 nan 8.290 nan 0.000 0.521 144 L N 0.341 121.508 121.223 -0.093 0.000 2.081 144 L HA -0.049 4.287 4.340 -0.007 0.000 0.212 144 L C 1.902 178.726 176.870 -0.076 0.000 1.080 144 L CA 1.687 56.480 54.840 -0.079 0.000 0.754 144 L CB -0.130 41.892 42.059 -0.062 0.000 0.893 144 L HN 0.387 nan 8.230 nan 0.000 0.433 145 E N -1.846 118.313 120.200 -0.069 0.000 2.501 145 E HA 0.012 4.358 4.350 -0.007 0.000 0.200 145 E C 0.318 176.887 176.600 -0.052 0.000 1.016 145 E CA -0.347 56.020 56.400 -0.056 0.000 0.921 145 E CB 0.264 29.938 29.700 -0.045 0.000 1.034 145 E HN 0.275 nan 8.360 nan 0.000 0.468 146 C N 2.336 121.594 119.300 -0.070 0.000 2.555 146 C HA 0.102 4.557 4.460 -0.007 0.000 0.385 146 C C 2.099 177.067 174.990 -0.036 0.000 1.296 146 C CA -0.030 58.955 59.018 -0.056 0.000 1.757 146 C CB -0.752 26.928 27.740 -0.099 0.000 2.445 146 C HN 0.453 nan 8.230 nan 0.000 0.571 147 S N 2.825 118.518 115.700 -0.011 0.000 2.607 147 S HA -0.076 4.390 4.470 -0.007 0.000 0.224 147 S C 1.088 175.696 174.600 0.013 0.000 0.969 147 S CA 1.029 59.227 58.200 -0.004 0.000 0.927 147 S CB -0.442 62.755 63.200 -0.005 0.000 0.772 147 S HN 1.007 nan 8.310 nan 0.000 0.533 148 T N -1.482 113.096 114.554 0.041 0.000 3.043 148 T HA 0.380 4.725 4.350 -0.007 0.000 0.272 148 T C 0.146 174.904 174.700 0.097 0.000 0.990 148 T CA -0.572 61.566 62.100 0.063 0.000 0.897 148 T CB -0.338 68.565 68.868 0.058 0.000 1.111 148 T HN 0.248 nan 8.240 nan 0.000 0.529 149 L N 2.954 124.188 121.223 0.018 0.000 2.559 149 L HA 0.191 4.526 4.340 -0.007 0.000 0.274 149 L C 0.048 176.883 176.870 -0.058 0.000 1.205 149 L CA 0.748 55.501 54.840 -0.144 0.000 0.907 149 L CB -0.926 40.931 42.059 -0.335 0.000 1.153 149 L HN 0.461 nan 8.230 nan 0.000 0.490 150 Y N 2.866 123.234 120.300 0.113 0.000 4.936 150 Y HA -0.262 4.287 4.550 -0.002 0.000 0.260 150 Y C 1.215 177.128 175.900 0.021 0.000 0.928 150 Y CA 1.220 59.378 58.100 0.096 0.000 1.869 150 Y CB -1.611 36.922 38.460 0.121 0.000 1.344 150 Y HN 0.774 nan 8.280 nan 0.000 0.521 151 R N 0.014 120.600 120.500 0.144 0.000 2.659 151 R HA 0.448 4.784 4.340 -0.007 0.000 0.418 151 R C 0.113 176.435 176.300 0.036 0.000 1.076 151 R CA 0.676 56.816 56.100 0.066 0.000 1.093 151 R CB 0.617 30.939 30.300 0.037 0.000 1.400 151 R HN 0.320 nan 8.270 nan 0.000 0.583 152 T N -1.700 112.885 114.554 0.051 0.000 2.804 152 T HA 0.447 4.793 4.350 -0.007 0.000 0.290 152 T C -0.878 173.837 174.700 0.026 0.000 1.099 152 T CA -0.871 61.223 62.100 -0.010 0.000 1.011 152 T CB 2.155 70.948 68.868 -0.124 0.000 1.291 152 T HN 0.279 nan 8.240 nan 0.000 0.523 153 Q N 0.097 119.894 119.800 -0.006 0.000 2.394 153 Q HA 0.711 5.047 4.340 -0.007 0.000 0.273 153 Q C -0.432 175.573 176.000 0.008 0.000 1.089 153 Q CA -1.038 54.783 55.803 0.030 0.000 0.812 153 Q CB 1.961 30.716 28.738 0.029 0.000 1.353 153 Q HN 0.830 nan 8.270 nan 0.000 0.438 154 S N 0.683 116.417 115.700 0.057 0.000 2.713 154 S HA 0.288 4.754 4.470 -0.007 0.000 0.277 154 S C 0.598 175.220 174.600 0.037 0.000 1.168 154 S CA -0.074 58.161 58.200 0.059 0.000 0.994 154 S CB 1.111 64.377 63.200 0.109 0.000 1.054 154 S HN 0.767 nan 8.310 nan 0.000 0.555 155 S N -0.142 115.577 115.700 0.032 0.000 2.575 155 S HA 0.197 4.663 4.470 -0.007 0.000 0.215 155 S C 0.497 175.116 174.600 0.031 0.000 0.966 155 S CA -0.498 57.717 58.200 0.024 0.000 0.911 155 S CB -0.471 62.739 63.200 0.016 0.000 0.780 155 S HN 0.542 nan 8.310 nan 0.000 0.514 156 S N 4.210 119.935 115.700 0.041 0.000 2.549 156 S HA 0.231 4.696 4.470 -0.007 0.000 0.286 156 S C 0.534 175.158 174.600 0.040 0.000 1.314 156 S CA -0.582 57.643 58.200 0.042 0.000 1.062 156 S CB 0.129 63.360 63.200 0.052 0.000 0.865 156 S HN 0.783 nan 8.310 nan 0.000 0.498 157 N N 2.270 120.991 118.700 0.034 0.000 2.413 157 N HA 0.170 4.905 4.740 -0.007 0.000 0.266 157 N C 0.905 176.436 175.510 0.035 0.000 1.238 157 N CA -0.817 52.251 53.050 0.031 0.000 0.972 157 N CB -0.046 38.456 38.487 0.024 0.000 1.210 157 N HN 0.288 nan 8.380 nan 0.000 0.547 158 L N -0.133 121.109 121.223 0.031 0.000 1.990 158 L HA -0.152 4.184 4.340 -0.007 0.000 0.213 158 L C 2.232 179.121 176.870 0.031 0.000 1.072 158 L CA 2.357 57.216 54.840 0.032 0.000 0.755 158 L CB -2.011 40.062 42.059 0.024 0.000 0.889 158 L HN 0.826 nan 8.230 nan 0.000 0.432 159 A N -0.856 121.980 122.820 0.026 0.000 1.908 159 A HA -0.248 4.067 4.320 -0.007 0.000 0.218 159 A C 2.130 179.730 177.584 0.028 0.000 1.181 159 A CA 1.905 53.956 52.037 0.024 0.000 0.627 159 A CB -0.500 18.512 19.000 0.020 0.000 0.818 159 A HN 0.607 nan 8.150 nan 0.000 0.445 160 E N -0.148 120.070 120.200 0.030 0.000 2.072 160 E HA -0.098 4.247 4.350 -0.007 0.000 0.191 160 E C 1.990 178.615 176.600 0.040 0.000 0.985 160 E CA 1.055 57.474 56.400 0.032 0.000 0.801 160 E CB -0.300 29.419 29.700 0.032 0.000 0.750 160 E HN 0.615 nan 8.360 nan 0.000 0.452 161 L N 0.669 121.921 121.223 0.048 0.000 1.989 161 L HA -0.217 4.119 4.340 -0.007 0.000 0.211 161 L C 2.638 179.545 176.870 0.061 0.000 1.071 161 L CA 1.410 56.287 54.840 0.062 0.000 0.749 161 L CB -0.430 41.672 42.059 0.072 0.000 0.890 161 L HN 0.077 nan 8.230 nan 0.000 0.431 162 R N -0.309 120.220 120.500 0.050 0.000 2.081 162 R HA -0.192 4.143 4.340 -0.007 0.000 0.235 162 R C 2.332 178.657 176.300 0.041 0.000 1.131 162 R CA 1.410 57.537 56.100 0.045 0.000 0.960 162 R CB -0.326 29.994 30.300 0.032 0.000 0.856 162 R HN 0.452 nan 8.270 nan 0.000 0.436 163 Q N 0.293 120.114 119.800 0.035 0.000 2.152 163 Q HA -0.192 4.144 4.340 -0.007 0.000 0.206 163 Q C 2.011 178.031 176.000 0.032 0.000 0.985 163 Q CA 1.269 57.090 55.803 0.029 0.000 0.863 163 Q CB -0.129 28.624 28.738 0.025 0.000 0.904 163 Q HN 0.160 nan 8.270 nan 0.000 0.422 164 L N -0.034 121.212 121.223 0.038 0.000 2.141 164 L HA -0.115 4.220 4.340 -0.007 0.000 0.209 164 L C 1.688 178.584 176.870 0.044 0.000 1.094 164 L CA 1.499 56.362 54.840 0.038 0.000 0.763 164 L CB -0.075 42.011 42.059 0.045 0.000 0.908 164 L HN 0.214 nan 8.230 nan 0.000 0.437 165 L N -1.182 120.077 121.223 0.060 0.000 2.270 165 L HA -0.000 4.335 4.340 -0.007 0.000 0.210 165 L C 0.024 176.931 176.870 0.062 0.000 1.104 165 L CA -0.044 54.844 54.840 0.081 0.000 0.804 165 L CB -0.426 41.706 42.059 0.121 0.000 0.937 165 L HN 0.127 nan 8.230 nan 0.000 0.450 166 D N 0.608 121.035 120.400 0.045 0.000 2.344 166 D HA 0.098 4.734 4.640 -0.007 0.000 0.253 166 D C -0.238 176.077 176.300 0.026 0.000 1.255 166 D CA -0.014 54.007 54.000 0.033 0.000 0.894 166 D CB 0.611 41.426 40.800 0.025 0.000 1.067 166 D HN 0.043 nan 8.370 nan 0.000 0.492 167 C N 2.422 121.737 119.300 0.025 0.000 2.585 167 C HA 0.338 4.793 4.460 -0.007 0.000 0.406 167 C C 1.435 176.433 174.990 0.013 0.000 1.312 167 C CA -0.043 58.985 59.018 0.016 0.000 1.924 167 C CB -0.653 27.095 27.740 0.013 0.000 2.578 167 C HN 0.946 nan 8.230 nan 0.000 0.580 168 D N 0.572 120.978 120.400 0.010 0.000 1.517 168 D HA -0.101 4.534 4.640 -0.007 0.000 0.477 168 D C 0.510 176.814 176.300 0.007 0.000 1.281 168 D CA 0.397 54.403 54.000 0.009 0.000 0.605 168 D CB -0.657 40.149 40.800 0.010 0.000 3.220 168 D HN 0.598 nan 8.370 nan 0.000 0.200 169 T N -0.087 114.472 114.554 0.009 0.000 2.724 169 T HA 0.270 4.616 4.350 -0.007 0.000 0.324 169 T C -1.059 173.644 174.700 0.006 0.000 1.071 169 T CA 0.276 62.381 62.100 0.008 0.000 1.061 169 T CB 0.613 69.488 68.868 0.011 0.000 0.990 169 T HN 0.122 nan 8.240 nan 0.000 0.543 170 P HA -0.058 nan 4.420 nan 0.000 0.216 170 P C 1.142 178.444 177.300 0.003 0.000 1.150 170 P CA 1.993 65.095 63.100 0.003 0.000 0.837 170 P CB -0.297 31.404 31.700 0.003 0.000 0.786 171 S N -3.508 112.195 115.700 0.005 0.000 2.261 171 S HA -0.261 4.204 4.470 -0.007 0.000 0.247 171 S C 1.179 175.782 174.600 0.004 0.000 1.195 171 S CA 1.300 59.503 58.200 0.006 0.000 1.464 171 S CB -1.817 61.385 63.200 0.002 0.000 1.835 171 S HN -0.034 nan 8.310 nan 0.000 0.598 172 V N 0.154 120.069 119.914 0.002 0.000 0.489 172 V HA -0.310 3.806 4.120 -0.007 0.000 0.092 172 V C 0.241 176.333 176.094 -0.003 0.000 2.367 172 V CA 3.253 65.554 62.300 0.000 0.000 3.630 172 V CB -1.491 30.333 31.823 0.003 0.000 0.914 172 V HN 1.975 nan 8.190 nan 0.000 0.957 173 D N -3.300 117.097 120.400 -0.005 0.000 5.371 173 D HA -0.005 4.631 4.640 -0.007 0.000 0.190 173 D C -0.122 176.171 176.300 -0.010 0.000 1.506 173 D CA 0.350 54.344 54.000 -0.010 0.000 1.702 173 D CB -0.997 39.796 40.800 -0.012 0.000 2.873 173 D HN 0.100 nan 8.370 nan 0.000 0.562 174 L N 3.414 124.628 121.223 -0.014 0.000 2.127 174 L HA -0.026 4.309 4.340 -0.007 0.000 0.211 174 L C 2.222 179.080 176.870 -0.020 0.000 1.089 174 L CA 1.835 56.666 54.840 -0.015 0.000 0.757 174 L CB -0.718 41.328 42.059 -0.021 0.000 0.899 174 L HN 0.662 nan 8.230 nan 0.000 0.434 175 E N -1.342 118.844 120.200 -0.023 0.000 2.472 175 E HA -0.135 4.211 4.350 -0.007 0.000 0.200 175 E C 1.977 178.563 176.600 -0.022 0.000 1.046 175 E CA 0.435 56.819 56.400 -0.027 0.000 0.871 175 E CB 0.009 29.693 29.700 -0.027 0.000 0.806 175 E HN 0.489 nan 8.360 nan 0.000 0.533 176 M N 0.267 119.858 119.600 -0.016 0.000 2.502 176 M HA 0.094 4.569 4.480 -0.007 0.000 0.243 176 M C 0.092 176.387 176.300 -0.009 0.000 1.130 176 M CA 0.086 55.379 55.300 -0.012 0.000 1.055 176 M CB 0.605 33.201 32.600 -0.007 0.000 1.457 176 M HN -0.069 nan 8.290 nan 0.000 0.488 177 I N 1.155 121.720 120.570 -0.010 0.000 2.519 177 I HA 0.050 4.215 4.170 -0.007 0.000 0.287 177 I C 0.478 176.587 176.117 -0.014 0.000 1.047 177 I CA -0.317 60.980 61.300 -0.004 0.000 1.381 177 I CB 0.133 38.136 38.000 0.004 0.000 1.417 177 I HN 0.089 nan 8.210 nan 0.000 0.540 178 D N 4.342 124.740 120.400 -0.003 0.000 2.455 178 D HA -0.002 4.633 4.640 -0.007 0.000 0.241 178 D C 1.179 177.448 176.300 -0.051 0.000 1.138 178 D CA -0.124 53.870 54.000 -0.011 0.000 0.877 178 D CB 1.688 42.505 40.800 0.030 0.000 1.187 178 D HN 0.276 nan 8.370 nan 0.000 0.451 179 V N 4.351 124.185 119.914 -0.133 0.000 2.370 179 V HA -0.303 3.813 4.120 -0.007 0.000 0.252 179 V C 1.840 177.740 176.094 -0.324 0.000 1.068 179 V CA 2.015 64.161 62.300 -0.257 0.000 1.061 179 V CB -1.003 30.590 31.823 -0.383 0.000 0.656 179 V HN 0.652 nan 8.190 nan 0.000 0.455 180 H N -1.150 117.908 119.070 -0.020 0.000 2.428 180 H HA -0.012 4.536 4.556 -0.013 0.000 0.296 180 H C 2.130 177.480 175.328 0.037 0.000 1.062 180 H CA 1.292 57.340 56.048 0.000 0.000 1.350 180 H CB -0.020 29.744 29.762 0.002 0.000 1.403 180 H HN 0.264 nan 8.280 nan 0.000 0.533 181 V N 0.528 120.507 119.914 0.108 0.000 2.453 181 V HA -0.176 3.940 4.120 -0.007 0.000 0.247 181 V C 2.250 178.401 176.094 0.094 0.000 1.048 181 V CA 1.208 63.567 62.300 0.098 0.000 1.049 181 V CB -0.393 31.472 31.823 0.070 0.000 0.672 181 V HN 0.355 nan 8.190 nan 0.000 0.457 182 L N 0.222 121.477 121.223 0.054 0.000 2.017 182 L HA -0.185 4.150 4.340 -0.007 0.000 0.208 182 L C 2.797 179.762 176.870 0.158 0.000 1.073 182 L CA 1.729 56.610 54.840 0.068 0.000 0.745 182 L CB -0.864 41.195 42.059 0.001 0.000 0.894 182 L HN 0.363 nan 8.230 nan 0.000 0.432 183 A N -0.011 122.886 122.820 0.128 0.000 1.892 183 A HA -0.278 4.038 4.320 -0.007 0.000 0.218 183 A C 1.912 179.752 177.584 0.426 0.000 1.188 183 A CA 2.303 54.514 52.037 0.291 0.000 0.631 183 A CB -0.658 18.407 19.000 0.107 0.000 0.822 183 A HN 0.387 nan 8.150 nan 0.000 0.447 184 D N -0.277 120.292 120.400 0.282 0.000 2.178 184 D HA 0.006 4.641 4.640 -0.007 0.000 0.201 184 D C 2.153 178.599 176.300 0.243 0.000 0.980 184 D CA 1.406 55.555 54.000 0.249 0.000 0.842 184 D CB -0.341 40.561 40.800 0.170 0.000 0.948 184 D HN 0.449 nan 8.370 nan 0.000 0.472 185 A N -0.001 122.958 122.820 0.232 0.000 1.929 185 A HA -0.094 4.222 4.320 -0.007 0.000 0.216 185 A C 2.037 179.786 177.584 0.276 0.000 1.176 185 A CA 0.612 52.771 52.037 0.204 0.000 0.628 185 A CB -0.850 18.244 19.000 0.155 0.000 0.816 185 A HN 0.258 nan 8.150 nan 0.000 0.444 186 F N 1.024 121.084 119.950 0.183 0.000 2.102 186 F HA -0.154 4.371 4.527 -0.004 0.000 0.298 186 F C 2.111 178.068 175.800 0.261 0.000 1.105 186 F CA 2.161 60.278 58.000 0.195 0.000 1.239 186 F CB -0.126 39.026 39.000 0.254 0.000 0.991 186 F HN 0.112 nan 8.300 nan 0.000 0.474 187 K N -0.190 120.466 120.400 0.426 0.000 2.057 187 K HA -0.213 4.103 4.320 -0.007 0.000 0.207 187 K C 2.212 178.895 176.600 0.137 0.000 1.049 187 K CA 1.523 57.978 56.287 0.280 0.000 0.931 187 K CB -0.316 32.344 32.500 0.266 0.000 0.714 187 K HN 0.095 nan 8.250 nan 0.000 0.440 188 R N 0.630 121.219 120.500 0.147 0.000 2.081 188 R HA -0.188 4.148 4.340 -0.007 0.000 0.235 188 R C 2.119 178.458 176.300 0.065 0.000 1.131 188 R CA 1.383 57.539 56.100 0.093 0.000 0.960 188 R CB -0.745 29.615 30.300 0.101 0.000 0.856 188 R HN 0.292 nan 8.270 nan 0.000 0.436 189 Y N 0.619 120.896 120.300 -0.039 0.000 2.081 189 Y HA -0.263 4.283 4.550 -0.007 0.000 0.280 189 Y C 1.703 177.532 175.900 -0.117 0.000 1.163 189 Y CA 2.253 60.301 58.100 -0.086 0.000 1.135 189 Y CB -0.370 38.016 38.460 -0.124 0.000 0.970 189 Y HN 0.060 nan 8.280 nan 0.000 0.498 190 L N -0.369 120.797 121.223 -0.096 0.000 2.079 190 L HA -0.256 4.079 4.340 -0.007 0.000 0.210 190 L C 2.412 179.202 176.870 -0.133 0.000 1.081 190 L CA 1.383 56.131 54.840 -0.154 0.000 0.752 190 L CB -0.664 41.338 42.059 -0.095 0.000 0.896 190 L HN 0.321 nan 8.230 nan 0.000 0.433 191 L N -0.776 120.400 121.223 -0.078 0.000 2.313 191 L HA -0.120 4.216 4.340 -0.007 0.000 0.214 191 L C 1.503 178.324 176.870 -0.082 0.000 1.119 191 L CA 0.609 55.411 54.840 -0.063 0.000 0.809 191 L CB -0.319 41.725 42.059 -0.026 0.000 0.933 191 L HN 0.204 nan 8.230 nan 0.000 0.449 192 D N -0.420 119.909 120.400 -0.117 0.000 2.350 192 D HA 0.152 4.788 4.640 -0.007 0.000 0.213 192 D C 0.794 176.996 176.300 -0.163 0.000 1.031 192 D CA 0.168 54.099 54.000 -0.116 0.000 0.861 192 D CB 0.229 40.972 40.800 -0.095 0.000 0.926 192 D HN 0.128 nan 8.370 nan 0.000 0.520 193 L N 1.906 122.986 121.223 -0.238 0.000 2.485 193 L HA 0.035 4.370 4.340 -0.007 0.000 0.275 193 L C -0.851 175.957 176.870 -0.102 0.000 1.207 193 L CA -1.061 53.643 54.840 -0.225 0.000 0.855 193 L CB 0.412 42.311 42.059 -0.267 0.000 1.114 193 L HN -0.098 nan 8.230 nan 0.000 0.485 194 P HA -0.108 nan 4.420 nan 0.000 0.215 194 P C -0.222 177.086 177.300 0.013 0.000 1.153 194 P CA 1.358 64.448 63.100 -0.016 0.000 0.853 194 P CB 0.197 31.896 31.700 -0.002 0.000 0.788 195 N N -0.341 118.394 118.700 0.058 0.000 2.314 195 N HA 0.272 5.007 4.740 -0.007 0.000 0.294 195 N C -2.653 172.935 175.510 0.130 0.000 1.029 195 N CA -1.733 51.378 53.050 0.101 0.000 0.845 195 N CB 1.991 40.572 38.487 0.157 0.000 1.321 195 N HN 0.027 nan 8.380 nan 0.000 0.481 196 P HA 0.046 nan 4.420 nan 0.000 0.273 196 P C 1.074 178.461 177.300 0.145 0.000 1.250 196 P CA -0.339 62.792 63.100 0.051 0.000 0.793 196 P CB 1.176 32.881 31.700 0.009 0.000 1.011 197 V N 0.640 120.598 119.914 0.073 0.000 2.380 197 V HA -0.184 3.932 4.120 -0.007 0.000 0.251 197 V C 1.449 177.651 176.094 0.180 0.000 1.063 197 V CA 1.724 64.096 62.300 0.121 0.000 1.055 197 V CB -0.769 31.058 31.823 0.007 0.000 0.657 197 V HN 0.419 nan 8.190 nan 0.000 0.455 198 I N 2.062 122.645 120.570 0.022 0.000 2.388 198 I HA 0.293 4.459 4.170 -0.007 0.000 0.281 198 I C -2.343 173.806 176.117 0.054 0.000 1.046 198 I CA -2.065 59.227 61.300 -0.013 0.000 1.187 198 I CB 1.327 39.145 38.000 -0.304 0.000 1.351 198 I HN 0.114 nan 8.210 nan 0.000 0.472 199 P HA -0.011 nan 4.420 nan 0.000 0.269 199 P C 0.746 178.082 177.300 0.060 0.000 1.217 199 P CA -0.007 63.063 63.100 -0.050 0.000 0.783 199 P CB 0.880 32.404 31.700 -0.293 0.000 0.898 200 A N 2.509 125.363 122.820 0.057 0.000 1.948 200 A HA -0.224 4.091 4.320 -0.007 0.000 0.220 200 A C 2.213 179.886 177.584 0.148 0.000 1.177 200 A CA 2.482 54.593 52.037 0.123 0.000 0.636 200 A CB -1.714 17.328 19.000 0.070 0.000 0.815 200 A HN 0.585 nan 8.150 nan 0.000 0.449 201 A N -0.731 122.128 122.820 0.065 0.000 1.908 201 A HA -0.021 4.295 4.320 -0.007 0.000 0.218 201 A C 2.237 179.862 177.584 0.067 0.000 1.181 201 A CA 1.929 53.993 52.037 0.045 0.000 0.627 201 A CB -0.862 18.133 19.000 -0.008 0.000 0.818 201 A HN 0.442 nan 8.150 nan 0.000 0.445 202 V N -1.622 118.343 119.914 0.084 0.000 2.379 202 V HA -0.229 3.886 4.120 -0.007 0.000 0.245 202 V C 2.310 178.509 176.094 0.175 0.000 1.044 202 V CA 1.856 64.220 62.300 0.107 0.000 1.036 202 V CB -1.072 30.815 31.823 0.107 0.000 0.664 202 V HN 0.696 nan 8.190 nan 0.000 0.453 203 Y N 1.376 121.766 120.300 0.149 0.000 2.097 203 Y HA -0.291 4.255 4.550 -0.008 0.000 0.282 203 Y C 2.825 178.784 175.900 0.099 0.000 1.152 203 Y CA 2.021 60.234 58.100 0.190 0.000 1.136 203 Y CB -0.495 38.110 38.460 0.242 0.000 0.975 203 Y HN 0.172 nan 8.280 nan 0.000 0.498 204 S N 0.189 115.954 115.700 0.109 0.000 2.359 204 S HA -0.230 4.235 4.470 -0.007 0.000 0.223 204 S C 1.824 176.396 174.600 -0.046 0.000 1.039 204 S CA 1.656 59.864 58.200 0.013 0.000 1.042 204 S CB -0.326 62.921 63.200 0.078 0.000 0.915 204 S HN 0.530 nan 8.310 nan 0.000 0.439 205 E N 0.508 120.703 120.200 -0.008 0.000 2.106 205 E HA -0.029 4.317 4.350 -0.007 0.000 0.192 205 E C 2.108 178.710 176.600 0.003 0.000 0.984 205 E CA 0.667 57.067 56.400 -0.001 0.000 0.806 205 E CB -0.281 29.429 29.700 0.017 0.000 0.750 205 E HN 0.434 nan 8.360 nan 0.000 0.458 206 M N 0.139 119.724 119.600 -0.024 0.000 2.086 206 M HA -0.143 4.333 4.480 -0.007 0.000 0.261 206 M C 2.283 178.612 176.300 0.047 0.000 1.067 206 M CA 0.987 56.291 55.300 0.006 0.000 1.116 206 M CB -0.766 31.744 32.600 -0.150 0.000 1.348 206 M HN 0.090 nan 8.290 nan 0.000 0.407 207 I N 0.310 120.780 120.570 -0.166 0.000 2.179 207 I HA -0.198 3.967 4.170 -0.007 0.000 0.242 207 I C 2.537 178.603 176.117 -0.084 0.000 1.088 207 I CA 1.381 62.569 61.300 -0.186 0.000 1.357 207 I CB -1.030 36.744 38.000 -0.377 0.000 1.051 207 I HN 0.212 nan 8.210 nan 0.000 0.409 208 S N 0.275 115.936 115.700 -0.065 0.000 2.368 208 S HA -0.089 4.377 4.470 -0.007 0.000 0.225 208 S C 1.641 176.226 174.600 -0.025 0.000 1.030 208 S CA 0.897 59.074 58.200 -0.038 0.000 0.999 208 S CB -0.238 62.947 63.200 -0.025 0.000 0.844 208 S HN 0.230 nan 8.310 nan 0.000 0.459 209 L N 1.514 122.740 121.223 0.005 0.000 2.599 209 L HA 0.294 4.629 4.340 -0.007 0.000 0.230 209 L C 2.163 179.007 176.870 -0.044 0.000 1.141 209 L CA 0.074 54.917 54.840 0.005 0.000 0.877 209 L CB -1.754 40.334 42.059 0.049 0.000 1.009 209 L HN 0.199 nan 8.230 nan 0.000 0.447 210 A N 0.974 123.746 122.820 -0.079 0.000 1.869 210 A HA -0.182 4.133 4.320 -0.007 0.000 0.218 210 A C 0.209 177.653 177.584 -0.234 0.000 1.203 210 A CA 1.977 53.860 52.037 -0.257 0.000 0.638 210 A CB -1.874 17.009 19.000 -0.194 0.000 0.831 210 A HN 0.332 nan 8.150 nan 0.000 0.450 211 P HA -0.185 nan 4.420 nan 0.000 0.216 211 P C 1.458 178.699 177.300 -0.098 0.000 1.153 211 P CA 1.583 64.617 63.100 -0.110 0.000 0.858 211 P CB -0.083 31.572 31.700 -0.075 0.000 0.789 212 E N -0.238 119.912 120.200 -0.082 0.000 2.358 212 E HA -0.029 4.316 4.350 -0.007 0.000 0.195 212 E C -0.026 176.533 176.600 -0.069 0.000 1.010 212 E CA 0.190 56.553 56.400 -0.060 0.000 0.856 212 E CB 0.070 29.747 29.700 -0.038 0.000 0.795 212 E HN -0.001 nan 8.360 nan 0.000 0.504 213 V N 3.773 123.618 119.914 -0.114 0.000 2.508 213 V HA -0.078 4.037 4.120 -0.007 0.000 0.281 213 V C 1.367 177.383 176.094 -0.131 0.000 1.041 213 V CA -0.233 61.991 62.300 -0.127 0.000 1.016 213 V CB 1.389 33.075 31.823 -0.228 0.000 0.984 213 V HN 0.272 nan 8.190 nan 0.000 0.478 214 Q N 4.938 124.694 119.800 -0.074 0.000 1.864 214 Q HA -0.010 4.325 4.340 -0.007 0.000 0.219 214 Q C 1.083 177.052 176.000 -0.052 0.000 0.975 214 Q CA 1.432 57.204 55.803 -0.051 0.000 0.862 214 Q CB -0.628 28.097 28.738 -0.022 0.000 0.913 214 Q HN 0.746 nan 8.270 nan 0.000 0.431 215 S N -0.468 115.220 115.700 -0.020 0.000 2.766 215 S HA 0.350 4.816 4.470 -0.007 0.000 0.307 215 S C 1.084 175.706 174.600 0.037 0.000 1.121 215 S CA -0.071 58.129 58.200 0.001 0.000 0.980 215 S CB 1.526 64.740 63.200 0.022 0.000 1.159 215 S HN 0.502 nan 8.310 nan 0.000 0.546 216 S N -0.101 115.638 115.700 0.066 0.000 2.402 216 S HA -0.111 4.354 4.470 -0.007 0.000 0.229 216 S C 1.592 176.282 174.600 0.149 0.000 1.021 216 S CA 1.112 59.393 58.200 0.135 0.000 0.974 216 S CB -0.760 62.510 63.200 0.118 0.000 0.800 216 S HN 0.728 nan 8.310 nan 0.000 0.484 217 E N 1.707 121.969 120.200 0.103 0.000 2.110 217 E HA -0.129 4.217 4.350 -0.007 0.000 0.193 217 E C 1.768 178.429 176.600 0.102 0.000 0.988 217 E CA 1.498 57.955 56.400 0.095 0.000 0.804 217 E CB -0.354 29.388 29.700 0.069 0.000 0.745 217 E HN 0.717 nan 8.360 nan 0.000 0.458 218 E N -0.954 119.305 120.200 0.097 0.000 2.208 218 E HA -0.111 4.234 4.350 -0.007 0.000 0.193 218 E C 1.682 178.387 176.600 0.175 0.000 0.988 218 E CA 0.446 56.905 56.400 0.098 0.000 0.828 218 E CB -0.285 29.450 29.700 0.057 0.000 0.763 218 E HN 0.229 nan 8.360 nan 0.000 0.478 219 Y N 0.430 120.747 120.300 0.029 0.000 2.314 219 Y HA -0.011 4.534 4.550 -0.008 0.000 0.293 219 Y C 1.676 177.615 175.900 0.065 0.000 1.129 219 Y CA 0.563 58.685 58.100 0.036 0.000 1.201 219 Y CB -0.086 38.391 38.460 0.028 0.000 0.999 219 Y HN 0.034 nan 8.280 nan 0.000 0.541 220 I N -0.572 120.098 120.570 0.167 0.000 2.252 220 I HA -0.301 3.865 4.170 -0.007 0.000 0.245 220 I C 2.216 178.379 176.117 0.078 0.000 1.102 220 I CA 1.017 62.383 61.300 0.109 0.000 1.385 220 I CB -0.263 37.812 38.000 0.125 0.000 1.064 220 I HN 0.121 nan 8.210 nan 0.000 0.414 221 Q N 0.146 119.992 119.800 0.076 0.000 2.119 221 Q HA -0.179 4.157 4.340 -0.007 0.000 0.201 221 Q C 2.236 178.249 176.000 0.022 0.000 0.972 221 Q CA 1.321 57.147 55.803 0.038 0.000 0.847 221 Q CB -0.512 28.249 28.738 0.038 0.000 0.903 221 Q HN 0.416 nan 8.270 nan 0.000 0.433 222 L N 0.487 121.743 121.223 0.055 0.000 2.027 222 L HA -0.113 4.223 4.340 -0.007 0.000 0.206 222 L C 2.086 178.961 176.870 0.009 0.000 1.074 222 L CA 1.381 56.249 54.840 0.047 0.000 0.745 222 L CB -0.800 41.330 42.059 0.118 0.000 0.898 222 L HN 0.191 nan 8.230 nan 0.000 0.433 223 L N -0.253 120.969 121.223 -0.002 0.000 1.989 223 L HA -0.279 4.057 4.340 -0.007 0.000 0.211 223 L C 2.551 179.417 176.870 -0.006 0.000 1.071 223 L CA 2.112 56.962 54.840 0.015 0.000 0.749 223 L CB -0.589 41.504 42.059 0.057 0.000 0.890 223 L HN 0.419 nan 8.230 nan 0.000 0.431 224 K N -0.294 120.074 120.400 -0.052 0.000 2.103 224 K HA -0.257 4.058 4.320 -0.007 0.000 0.207 224 K C 2.091 178.548 176.600 -0.239 0.000 1.048 224 K CA 1.614 57.756 56.287 -0.242 0.000 0.930 224 K CB -0.139 32.212 32.500 -0.249 0.000 0.716 224 K HN 0.332 nan 8.250 nan 0.000 0.444 225 K N 1.453 121.776 120.400 -0.128 0.000 2.002 225 K HA -0.129 4.186 4.320 -0.007 0.000 0.209 225 K C 2.134 178.682 176.600 -0.086 0.000 1.048 225 K CA 1.098 57.323 56.287 -0.103 0.000 0.930 225 K CB -0.068 32.400 32.500 -0.053 0.000 0.714 225 K HN 0.039 nan 8.250 nan 0.000 0.438 226 L N 0.704 121.897 121.223 -0.051 0.000 2.017 226 L HA -0.151 4.185 4.340 -0.007 0.000 0.208 226 L C 2.632 179.480 176.870 -0.037 0.000 1.073 226 L CA 0.974 55.796 54.840 -0.031 0.000 0.745 226 L CB -0.371 41.688 42.059 0.001 0.000 0.894 226 L HN 0.254 nan 8.230 nan 0.000 0.432 227 I N -0.158 120.394 120.570 -0.029 0.000 2.394 227 I HA -0.226 3.939 4.170 -0.007 0.000 0.251 227 I C 1.945 178.043 176.117 -0.032 0.000 1.136 227 I CA 1.238 62.548 61.300 0.018 0.000 1.425 227 I CB 0.060 38.152 38.000 0.152 0.000 1.079 227 I HN 0.161 nan 8.210 nan 0.000 0.425 228 R N 0.141 120.546 120.500 -0.159 0.000 2.449 228 R HA 0.137 4.473 4.340 -0.007 0.000 0.262 228 R C 0.701 176.931 176.300 -0.117 0.000 1.006 228 R CA -0.129 55.865 56.100 -0.176 0.000 1.104 228 R CB -0.053 30.034 30.300 -0.353 0.000 1.206 228 R HN 0.246 nan 8.270 nan 0.000 0.538 229 S N 1.056 116.702 115.700 -0.091 0.000 2.593 229 S HA 0.145 4.610 4.470 -0.007 0.000 0.269 229 S C -1.444 173.101 174.600 -0.091 0.000 1.334 229 S CA -1.364 56.789 58.200 -0.078 0.000 1.015 229 S CB 0.857 64.019 63.200 -0.064 0.000 0.912 229 S HN -0.066 nan 8.310 nan 0.000 0.541 230 P HA -0.017 nan 4.420 nan 0.000 0.225 230 P C 0.989 178.236 177.300 -0.089 0.000 1.148 230 P CA 0.927 63.976 63.100 -0.086 0.000 0.779 230 P CB -0.210 31.459 31.700 -0.052 0.000 0.780 231 S N -1.875 113.779 115.700 -0.077 0.000 2.593 231 S HA 0.116 4.582 4.470 -0.007 0.000 0.217 231 S C 0.728 175.273 174.600 -0.093 0.000 0.966 231 S CA 0.016 58.172 58.200 -0.073 0.000 0.914 231 S CB -0.370 62.796 63.200 -0.058 0.000 0.776 231 S HN -0.064 nan 8.310 nan 0.000 0.523 232 I N 2.888 123.393 120.570 -0.110 0.000 2.411 232 I HA 0.461 4.626 4.170 -0.007 0.000 0.284 232 I C -2.811 173.253 176.117 -0.089 0.000 1.012 232 I CA -2.806 58.419 61.300 -0.124 0.000 1.119 232 I CB 0.931 38.855 38.000 -0.127 0.000 1.261 232 I HN -0.108 nan 8.210 nan 0.000 0.448 233 P HA 0.006 nan 4.420 nan 0.000 0.266 233 P C 0.548 177.856 177.300 0.013 0.000 1.186 233 P CA 0.298 63.379 63.100 -0.031 0.000 0.767 233 P CB 0.354 32.111 31.700 0.095 0.000 0.820 234 H N 0.459 119.589 119.070 0.100 0.000 2.489 234 H HA -0.147 4.405 4.556 -0.008 0.000 0.295 234 H C 1.628 177.043 175.328 0.145 0.000 1.082 234 H CA 1.242 57.376 56.048 0.144 0.000 1.295 234 H CB -0.347 29.472 29.762 0.095 0.000 1.380 234 H HN 0.488 nan 8.280 nan 0.000 0.548 235 Q N -0.361 119.495 119.800 0.093 0.000 2.234 235 Q HA -0.159 4.177 4.340 -0.007 0.000 0.206 235 Q C 1.227 177.281 176.000 0.090 0.000 0.980 235 Q CA 1.318 57.074 55.803 -0.078 0.000 0.869 235 Q CB -0.219 28.209 28.738 -0.515 0.000 0.912 235 Q HN 0.622 nan 8.270 nan 0.000 0.436 236 Y N -1.252 119.142 120.300 0.157 0.000 2.133 236 Y HA -0.221 4.325 4.550 -0.007 0.000 0.287 236 Y C 2.013 178.041 175.900 0.214 0.000 1.134 236 Y CA 1.196 59.389 58.100 0.155 0.000 1.133 236 Y CB -0.666 37.859 38.460 0.107 0.000 0.987 236 Y HN 0.314 nan 8.280 nan 0.000 0.502 237 W N 0.726 122.155 121.300 0.214 0.000 2.388 237 W HA -0.187 4.470 4.660 -0.006 0.000 0.294 237 W C 1.457 178.061 176.519 0.143 0.000 1.212 237 W CA 1.343 58.778 57.345 0.149 0.000 1.271 237 W CB -0.408 29.132 29.460 0.134 0.000 1.126 237 W HN 0.143 nan 8.180 nan 0.000 0.535 238 L N 0.707 122.000 121.223 0.116 0.000 2.017 238 L HA -0.253 4.082 4.340 -0.007 0.000 0.208 238 L C 2.590 179.425 176.870 -0.058 0.000 1.073 238 L CA 2.084 56.929 54.840 0.008 0.000 0.745 238 L CB -1.317 40.911 42.059 0.281 0.000 0.894 238 L HN -0.143 nan 8.230 nan 0.000 0.432 239 T N 0.164 114.740 114.554 0.037 0.000 2.746 239 T HA -0.197 4.148 4.350 -0.007 0.000 0.267 239 T C 1.821 176.466 174.700 -0.092 0.000 1.039 239 T CA 1.348 63.421 62.100 -0.044 0.000 1.142 239 T CB -0.300 68.562 68.868 -0.010 0.000 0.866 239 T HN 0.122 nan 8.240 nan 0.000 0.444 240 L N 1.369 122.516 121.223 -0.126 0.000 2.012 240 L HA -0.118 4.218 4.340 -0.007 0.000 0.210 240 L C 2.435 179.109 176.870 -0.327 0.000 1.073 240 L CA 1.786 56.517 54.840 -0.183 0.000 0.748 240 L CB -0.762 41.234 42.059 -0.105 0.000 0.891 240 L HN 0.168 nan 8.230 nan 0.000 0.431 241 Q N -1.623 117.851 119.800 -0.543 0.000 2.170 241 Q HA -0.250 4.085 4.340 -0.007 0.000 0.203 241 Q C 2.189 178.033 176.000 -0.259 0.000 0.976 241 Q CA 1.910 57.415 55.803 -0.496 0.000 0.858 241 Q CB -0.524 27.853 28.738 -0.601 0.000 0.907 241 Q HN 0.645 nan 8.270 nan 0.000 0.433 242 Y N 1.336 121.451 120.300 -0.309 0.000 2.163 242 Y HA -0.165 4.381 4.550 -0.007 0.000 0.288 242 Y C 2.063 177.797 175.900 -0.276 0.000 1.136 242 Y CA 1.161 59.109 58.100 -0.254 0.000 1.147 242 Y CB -0.339 37.962 38.460 -0.265 0.000 0.987 242 Y HN -0.025 nan 8.280 nan 0.000 0.509 243 L N -0.580 120.451 121.223 -0.321 0.000 2.046 243 L HA -0.253 4.082 4.340 -0.007 0.000 0.208 243 L C 2.443 178.802 176.870 -0.852 0.000 1.077 243 L CA 1.199 55.666 54.840 -0.621 0.000 0.747 243 L CB -0.658 41.085 42.059 -0.528 0.000 0.896 243 L HN 0.273 nan 8.230 nan 0.000 0.432 244 L N -0.258 120.697 121.223 -0.446 0.000 2.131 244 L HA -0.241 4.094 4.340 -0.007 0.000 0.210 244 L C 2.729 179.539 176.870 -0.101 0.000 1.092 244 L CA 1.243 55.971 54.840 -0.187 0.000 0.759 244 L CB -0.480 41.533 42.059 -0.077 0.000 0.903 244 L HN 0.284 nan 8.230 nan 0.000 0.435 245 K N -0.534 119.758 120.400 -0.180 0.000 2.057 245 K HA -0.249 4.067 4.320 -0.007 0.000 0.206 245 K C 2.244 178.807 176.600 -0.061 0.000 1.050 245 K CA 1.537 57.773 56.287 -0.085 0.000 0.935 245 K CB -0.066 32.315 32.500 -0.199 0.000 0.715 245 K HN 0.271 nan 8.250 nan 0.000 0.439 246 H N 0.093 118.932 119.070 -0.385 0.000 2.326 246 H HA -0.110 4.441 4.556 -0.009 0.000 0.301 246 H C 1.680 176.962 175.328 -0.076 0.000 1.081 246 H CA 1.988 57.841 56.048 -0.326 0.000 1.334 246 H CB -0.329 29.122 29.762 -0.519 0.000 1.385 246 H HN 0.101 nan 8.280 nan 0.000 0.504 247 F N -0.259 119.579 119.950 -0.187 0.000 2.126 247 F HA -0.117 4.405 4.527 -0.009 0.000 0.299 247 F C 2.454 178.223 175.800 -0.050 0.000 1.096 247 F CA 1.036 58.933 58.000 -0.172 0.000 1.255 247 F CB -1.571 37.397 39.000 -0.054 0.000 0.997 247 F HN 0.246 nan 8.300 nan 0.000 0.479 248 F N 1.309 121.311 119.950 0.087 0.000 2.134 248 F HA -0.165 4.360 4.527 -0.003 0.000 0.299 248 F C 2.394 178.210 175.800 0.027 0.000 1.097 248 F CA 1.896 59.934 58.000 0.063 0.000 1.264 248 F CB -0.574 38.462 39.000 0.059 0.000 1.001 248 F HN -0.050 nan 8.300 nan 0.000 0.479 249 K N 0.406 120.725 120.400 -0.135 0.000 2.057 249 K HA -0.133 4.182 4.320 -0.007 0.000 0.207 249 K C 2.077 178.540 176.600 -0.228 0.000 1.049 249 K CA 1.801 57.949 56.287 -0.233 0.000 0.931 249 K CB -0.366 32.092 32.500 -0.070 0.000 0.714 249 K HN 0.422 nan 8.250 nan 0.000 0.440 250 L N 0.918 122.038 121.223 -0.171 0.000 2.017 250 L HA -0.173 4.162 4.340 -0.007 0.000 0.208 250 L C 2.607 179.402 176.870 -0.126 0.000 1.073 250 L CA 1.566 56.324 54.840 -0.135 0.000 0.745 250 L CB -0.699 41.294 42.059 -0.110 0.000 0.894 250 L HN 0.376 nan 8.230 nan 0.000 0.432 251 S N -0.905 114.722 115.700 -0.121 0.000 2.440 251 S HA -0.245 4.221 4.470 -0.007 0.000 0.238 251 S C 1.819 176.318 174.600 -0.168 0.000 1.010 251 S CA 0.993 59.133 58.200 -0.101 0.000 0.972 251 S CB -0.361 62.823 63.200 -0.026 0.000 0.774 251 S HN 0.479 nan 8.310 nan 0.000 0.501 252 Q N 0.234 119.860 119.800 -0.290 0.000 2.436 252 Q HA 0.021 4.356 4.340 -0.007 0.000 0.209 252 Q C 1.104 177.003 176.000 -0.168 0.000 0.965 252 Q CA 1.266 56.892 55.803 -0.295 0.000 0.910 252 Q CB 0.027 28.509 28.738 -0.427 0.000 0.980 252 Q HN 0.662 nan 8.270 nan 0.000 0.491 253 T N -1.205 113.270 114.554 -0.132 0.000 3.380 253 T HA 0.096 4.442 4.350 -0.007 0.000 0.289 253 T C 1.180 175.838 174.700 -0.070 0.000 1.012 253 T CA 0.299 62.346 62.100 -0.089 0.000 0.944 253 T CB 0.073 68.891 68.868 -0.084 0.000 1.172 253 T HN 0.241 nan 8.240 nan 0.000 0.502 254 S N 0.441 116.100 115.700 -0.069 0.000 2.442 254 S HA -0.118 4.347 4.470 -0.007 0.000 0.236 254 S C 2.165 176.742 174.600 -0.038 0.000 1.007 254 S CA 1.356 59.527 58.200 -0.049 0.000 0.965 254 S CB -0.623 62.551 63.200 -0.044 0.000 0.773 254 S HN 0.637 nan 8.310 nan 0.000 0.504 255 S N 1.668 117.344 115.700 -0.040 0.000 2.423 255 S HA 0.066 4.532 4.470 -0.007 0.000 0.231 255 S C 1.643 176.225 174.600 -0.029 0.000 1.014 255 S CA 0.672 58.853 58.200 -0.032 0.000 0.965 255 S CB -0.260 62.922 63.200 -0.031 0.000 0.785 255 S HN 0.630 nan 8.310 nan 0.000 0.495 256 K N 1.666 122.046 120.400 -0.033 0.000 2.190 256 K HA 0.133 4.448 4.320 -0.007 0.000 0.202 256 K C 1.722 178.304 176.600 -0.029 0.000 1.045 256 K CA 0.909 57.178 56.287 -0.030 0.000 0.976 256 K CB -0.151 32.329 32.500 -0.034 0.000 0.849 256 K HN 0.515 nan 8.250 nan 0.000 0.468 257 N N 1.273 119.952 118.700 -0.035 0.000 2.422 257 N HA -0.024 4.711 4.740 -0.007 0.000 0.181 257 N C 0.302 175.800 175.510 -0.019 0.000 1.080 257 N CA 0.354 53.385 53.050 -0.032 0.000 0.893 257 N CB -0.258 38.202 38.487 -0.046 0.000 0.973 257 N HN 0.127 nan 8.380 nan 0.000 0.456 258 L N -1.357 119.855 121.223 -0.019 0.000 4.232 258 L HA -0.205 4.131 4.340 -0.007 0.000 0.415 258 L C -0.871 175.995 176.870 -0.006 0.000 1.168 258 L CA 0.254 55.087 54.840 -0.013 0.000 0.966 258 L CB -2.050 40.004 42.059 -0.008 0.000 2.052 258 L HN 0.245 nan 8.230 nan 0.000 0.887 259 L N 1.864 123.083 121.223 -0.007 0.000 2.314 259 L HA 0.292 4.628 4.340 -0.007 0.000 0.275 259 L C 0.669 177.537 176.870 -0.004 0.000 1.068 259 L CA -0.399 54.444 54.840 0.005 0.000 0.894 259 L CB 0.565 42.639 42.059 0.026 0.000 1.275 259 L HN 0.260 nan 8.230 nan 0.000 0.432 260 N N 1.626 120.325 118.700 -0.001 0.000 2.413 260 N HA 0.365 5.101 4.740 -0.007 0.000 0.266 260 N C 1.031 176.552 175.510 0.019 0.000 1.238 260 N CA -0.162 52.890 53.050 0.003 0.000 0.972 260 N CB 0.850 39.338 38.487 0.002 0.000 1.210 260 N HN 0.297 nan 8.380 nan 0.000 0.547 261 A N -0.027 122.818 122.820 0.041 0.000 1.948 261 A HA -0.249 4.066 4.320 -0.007 0.000 0.220 261 A C 2.197 179.811 177.584 0.050 0.000 1.177 261 A CA 1.983 54.061 52.037 0.067 0.000 0.636 261 A CB -0.829 18.234 19.000 0.104 0.000 0.815 261 A HN 0.764 nan 8.150 nan 0.000 0.449 262 R N -0.256 120.268 120.500 0.040 0.000 2.066 262 R HA -0.060 4.275 4.340 -0.007 0.000 0.232 262 R C 1.814 178.125 176.300 0.019 0.000 1.131 262 R CA 2.029 58.152 56.100 0.038 0.000 0.955 262 R CB -0.938 29.381 30.300 0.032 0.000 0.851 262 R HN 0.241 nan 8.270 nan 0.000 0.432 263 V N 1.027 120.943 119.914 0.004 0.000 2.343 263 V HA -0.237 3.878 4.120 -0.007 0.000 0.247 263 V C 2.398 178.463 176.094 -0.048 0.000 1.051 263 V CA 1.919 64.210 62.300 -0.016 0.000 1.036 263 V CB -0.562 31.255 31.823 -0.010 0.000 0.654 263 V HN 0.298 nan 8.190 nan 0.000 0.451 264 L N 0.010 121.203 121.223 -0.050 0.000 2.012 264 L HA -0.229 4.107 4.340 -0.007 0.000 0.210 264 L C 2.774 179.571 176.870 -0.123 0.000 1.073 264 L CA 2.113 56.882 54.840 -0.119 0.000 0.748 264 L CB -0.631 41.326 42.059 -0.169 0.000 0.891 264 L HN 0.401 nan 8.230 nan 0.000 0.431 265 S N -0.607 115.070 115.700 -0.039 0.000 2.368 265 S HA -0.210 4.256 4.470 -0.007 0.000 0.225 265 S C 1.821 176.451 174.600 0.049 0.000 1.030 265 S CA 1.460 59.689 58.200 0.048 0.000 0.999 265 S CB -0.152 63.111 63.200 0.105 0.000 0.844 265 S HN 0.427 nan 8.310 nan 0.000 0.459 266 E N 0.194 120.400 120.200 0.010 0.000 2.153 266 E HA -0.081 4.264 4.350 -0.007 0.000 0.194 266 E C 1.980 178.534 176.600 -0.076 0.000 0.988 266 E CA 1.280 57.685 56.400 0.008 0.000 0.811 266 E CB -0.178 29.522 29.700 -0.001 0.000 0.746 266 E HN 0.585 nan 8.360 nan 0.000 0.466 267 I N -0.117 120.331 120.570 -0.202 0.000 2.193 267 I HA -0.214 3.952 4.170 -0.007 0.000 0.240 267 I C 1.786 177.580 176.117 -0.538 0.000 1.084 267 I CA 1.066 62.100 61.300 -0.442 0.000 1.365 267 I CB -0.089 37.476 38.000 -0.724 0.000 1.064 267 I HN 0.026 nan 8.210 nan 0.000 0.410 268 F N 0.366 120.228 119.950 -0.147 0.000 2.473 268 F HA -0.011 4.510 4.527 -0.010 0.000 0.294 268 F C 2.704 178.492 175.800 -0.019 0.000 1.103 268 F CA 0.523 58.463 58.000 -0.100 0.000 1.442 268 F CB -0.785 38.094 39.000 -0.203 0.000 1.097 268 F HN -0.108 nan 8.300 nan 0.000 0.547 269 S N 1.001 116.820 115.700 0.198 0.000 2.365 269 S HA -0.173 4.293 4.470 -0.007 0.000 0.225 269 S C -0.455 174.163 174.600 0.029 0.000 1.039 269 S CA 1.831 60.220 58.200 0.315 0.000 1.033 269 S CB -1.403 62.071 63.200 0.458 0.000 0.887 269 S HN 0.216 nan 8.310 nan 0.000 0.447 270 P HA -0.071 nan 4.420 nan 0.000 0.216 270 P C 1.342 178.331 177.300 -0.519 0.000 1.150 270 P CA 1.265 63.727 63.100 -1.062 0.000 0.837 270 P CB -0.115 31.198 31.700 -0.644 0.000 0.786 271 M N -1.905 117.575 119.600 -0.200 0.000 2.236 271 M HA -0.032 4.444 4.480 -0.007 0.000 0.266 271 M C 2.107 178.381 176.300 -0.043 0.000 1.070 271 M CA 1.398 56.650 55.300 -0.079 0.000 1.137 271 M CB -0.646 31.984 32.600 0.051 0.000 1.378 271 M HN -0.089 nan 8.290 nan 0.000 0.426 272 L N -1.224 119.998 121.223 -0.003 0.000 2.027 272 L HA -0.130 4.205 4.340 -0.007 0.000 0.206 272 L C 1.840 178.623 176.870 -0.145 0.000 1.074 272 L CA 1.305 56.104 54.840 -0.068 0.000 0.745 272 L CB -0.416 41.596 42.059 -0.079 0.000 0.898 272 L HN 0.197 nan 8.230 nan 0.000 0.433 273 F N -0.889 119.074 119.950 0.022 0.000 2.749 273 F HA 0.180 4.703 4.527 -0.008 0.000 0.300 273 F C 1.106 176.835 175.800 -0.119 0.000 1.103 273 F CA -0.246 57.798 58.000 0.074 0.000 1.342 273 F CB 0.029 39.247 39.000 0.363 0.000 1.098 273 F HN -0.035 nan 8.300 nan 0.000 0.586 274 R N 1.233 121.710 120.500 -0.040 0.000 3.152 274 R HA -0.232 4.104 4.340 -0.007 0.000 0.252 274 R C -1.487 174.745 176.300 -0.114 0.000 0.930 274 R CA 0.169 56.199 56.100 -0.117 0.000 0.642 274 R CB -2.033 28.223 30.300 -0.074 0.000 1.205 274 R HN 0.292 nan 8.270 nan 0.000 0.452 275 F N -1.093 118.805 119.950 -0.087 0.000 2.538 275 F HA 0.728 5.251 4.527 -0.007 0.000 0.325 275 F C 0.423 176.205 175.800 -0.029 0.000 1.066 275 F CA -1.006 56.926 58.000 -0.113 0.000 0.946 275 F CB 1.425 40.368 39.000 -0.094 0.000 1.199 275 F HN 0.001 nan 8.300 nan 0.000 0.473 276 S N 0.573 116.423 115.700 0.249 0.000 2.624 276 S HA 0.566 5.032 4.470 -0.007 0.000 0.263 276 S C 1.122 175.858 174.600 0.227 0.000 1.287 276 S CA -0.031 58.268 58.200 0.164 0.000 0.990 276 S CB 0.971 64.235 63.200 0.106 0.000 0.950 276 S HN 1.074 nan 8.310 nan 0.000 0.561 277 A N 1.828 124.729 122.820 0.134 0.000 2.067 277 A HA 0.367 4.682 4.320 -0.007 0.000 0.217 277 A C 1.770 179.411 177.584 0.095 0.000 1.156 277 A CA 1.043 53.158 52.037 0.129 0.000 0.683 277 A CB -0.774 18.274 19.000 0.079 0.000 0.808 277 A HN 1.080 nan 8.150 nan 0.000 0.455 278 A N -0.261 122.605 122.820 0.077 0.000 2.327 278 A HA 0.409 4.724 4.320 -0.007 0.000 0.228 278 A C 1.069 178.686 177.584 0.054 0.000 1.275 278 A CA 0.436 52.505 52.037 0.054 0.000 0.875 278 A CB -0.616 18.409 19.000 0.042 0.000 0.925 278 A HN 0.346 nan 8.150 nan 0.000 0.493 279 S N 0.396 116.138 115.700 0.070 0.000 2.533 279 S HA 0.203 4.669 4.470 -0.007 0.000 0.282 279 S C 1.549 176.157 174.600 0.015 0.000 1.304 279 S CA 0.182 58.414 58.200 0.053 0.000 1.063 279 S CB 0.539 63.773 63.200 0.057 0.000 0.881 279 S HN 0.674 nan 8.310 nan 0.000 0.493 280 S N 3.283 118.992 115.700 0.016 0.000 2.461 280 S HA 0.029 4.494 4.470 -0.007 0.000 0.228 280 S C 0.312 174.899 174.600 -0.021 0.000 1.005 280 S CA -0.035 58.165 58.200 -0.000 0.000 0.942 280 S CB -0.364 62.840 63.200 0.008 0.000 0.776 280 S HN 0.748 nan 8.310 nan 0.000 0.514 281 D N 2.995 123.381 120.400 -0.023 0.000 2.362 281 D HA 0.072 4.707 4.640 -0.007 0.000 0.238 281 D C -0.103 176.131 176.300 -0.109 0.000 1.212 281 D CA 0.196 54.161 54.000 -0.059 0.000 0.902 281 D CB 0.141 40.923 40.800 -0.030 0.000 1.180 281 D HN 0.201 nan 8.370 nan 0.000 0.445 282 N N 0.628 119.253 118.700 -0.126 0.000 2.602 282 N HA -0.002 4.733 4.740 -0.007 0.000 0.238 282 N C 0.495 175.890 175.510 -0.192 0.000 1.084 282 N CA -0.093 52.879 53.050 -0.129 0.000 0.952 282 N CB 0.407 38.837 38.487 -0.096 0.000 1.244 282 N HN 0.295 nan 8.380 nan 0.000 0.512 283 T N -0.302 114.082 114.554 -0.283 0.000 3.100 283 T HA -0.011 4.334 4.350 -0.007 0.000 0.253 283 T C 1.313 175.871 174.700 -0.237 0.000 1.118 283 T CA 0.252 62.060 62.100 -0.488 0.000 1.058 283 T CB 0.258 68.434 68.868 -1.154 0.000 0.953 283 T HN 0.337 nan 8.240 nan 0.000 0.515 284 E N 2.334 122.465 120.200 -0.116 0.000 2.150 284 E HA -0.086 4.259 4.350 -0.007 0.000 0.193 284 E C 1.945 178.550 176.600 0.008 0.000 0.985 284 E CA 1.046 57.428 56.400 -0.029 0.000 0.814 284 E CB -0.469 29.221 29.700 -0.018 0.000 0.752 284 E HN 0.457 nan 8.360 nan 0.000 0.466 285 N N -0.087 118.621 118.700 0.012 0.000 2.331 285 N HA -0.058 4.677 4.740 -0.007 0.000 0.180 285 N C 1.741 177.340 175.510 0.147 0.000 1.019 285 N CA 0.710 53.828 53.050 0.114 0.000 0.881 285 N CB -0.042 38.538 38.487 0.155 0.000 0.972 285 N HN 0.277 nan 8.380 nan 0.000 0.435 286 L N 0.660 121.881 121.223 -0.004 0.000 2.056 286 L HA -0.027 4.309 4.340 -0.007 0.000 0.207 286 L C 2.169 179.085 176.870 0.076 0.000 1.078 286 L CA 0.760 55.506 54.840 -0.157 0.000 0.749 286 L CB -0.348 41.364 42.059 -0.579 0.000 0.901 286 L HN 0.062 nan 8.230 nan 0.000 0.433 287 I N 0.028 120.667 120.570 0.116 0.000 2.208 287 I HA -0.294 3.872 4.170 -0.007 0.000 0.245 287 I C 2.679 178.893 176.117 0.161 0.000 1.097 287 I CA 1.083 62.495 61.300 0.185 0.000 1.363 287 I CB -0.212 37.882 38.000 0.157 0.000 1.051 287 I HN 0.186 nan 8.210 nan 0.000 0.413 288 K N 1.031 121.510 120.400 0.130 0.000 2.057 288 K HA -0.093 4.223 4.320 -0.007 0.000 0.206 288 K C 1.895 178.586 176.600 0.152 0.000 1.050 288 K CA 1.371 57.734 56.287 0.127 0.000 0.935 288 K CB -0.624 31.944 32.500 0.113 0.000 0.715 288 K HN 0.093 nan 8.250 nan 0.000 0.439 289 V N 1.307 121.324 119.914 0.171 0.000 2.255 289 V HA -0.258 3.857 4.120 -0.007 0.000 0.247 289 V C 2.268 178.487 176.094 0.207 0.000 1.051 289 V CA 1.683 64.090 62.300 0.178 0.000 1.018 289 V CB -0.416 31.487 31.823 0.134 0.000 0.641 289 V HN 0.251 nan 8.190 nan 0.000 0.445 290 I N 0.059 120.785 120.570 0.259 0.000 2.226 290 I HA -0.238 3.928 4.170 -0.007 0.000 0.245 290 I C 2.530 178.775 176.117 0.213 0.000 1.100 290 I CA 1.882 63.344 61.300 0.269 0.000 1.374 290 I CB -1.291 36.908 38.000 0.331 0.000 1.057 290 I HN 0.557 nan 8.210 nan 0.000 0.413 291 E N 1.546 121.853 120.200 0.178 0.000 2.049 291 E HA -0.243 4.103 4.350 -0.007 0.000 0.198 291 E C 2.350 179.037 176.600 0.144 0.000 1.007 291 E CA 1.688 58.174 56.400 0.143 0.000 0.809 291 E CB -0.129 29.640 29.700 0.115 0.000 0.749 291 E HN 0.470 nan 8.360 nan 0.000 0.450 292 I N 0.809 121.464 120.570 0.142 0.000 2.394 292 I HA -0.238 3.927 4.170 -0.007 0.000 0.251 292 I C 2.431 178.634 176.117 0.144 0.000 1.136 292 I CA 0.548 61.928 61.300 0.133 0.000 1.425 292 I CB -0.116 37.959 38.000 0.125 0.000 1.079 292 I HN 0.225 nan 8.210 nan 0.000 0.425 293 L N 0.319 121.638 121.223 0.161 0.000 2.046 293 L HA -0.231 4.104 4.340 -0.007 0.000 0.208 293 L C 2.515 179.477 176.870 0.153 0.000 1.077 293 L CA 1.577 56.512 54.840 0.160 0.000 0.747 293 L CB -0.379 41.791 42.059 0.186 0.000 0.896 293 L HN 0.221 nan 8.230 nan 0.000 0.432 294 I N -0.463 120.224 120.570 0.196 0.000 2.179 294 I HA -0.294 3.872 4.170 -0.007 0.000 0.242 294 I C 2.645 178.917 176.117 0.258 0.000 1.088 294 I CA 1.715 63.163 61.300 0.246 0.000 1.357 294 I CB -0.224 37.942 38.000 0.277 0.000 1.051 294 I HN 0.299 nan 8.210 nan 0.000 0.409 295 S N -0.541 115.289 115.700 0.217 0.000 2.428 295 S HA -0.118 4.348 4.470 -0.007 0.000 0.230 295 S C 1.805 176.504 174.600 0.164 0.000 1.014 295 S CA 1.195 59.533 58.200 0.231 0.000 0.957 295 S CB -1.037 62.257 63.200 0.157 0.000 0.784 295 S HN 0.579 nan 8.310 nan 0.000 0.499 296 T N -0.491 114.133 114.554 0.116 0.000 3.252 296 T HA 0.239 4.584 4.350 -0.007 0.000 0.250 296 T C 1.037 175.728 174.700 -0.014 0.000 1.123 296 T CA -0.042 62.119 62.100 0.101 0.000 1.006 296 T CB -0.129 68.807 68.868 0.113 0.000 0.992 296 T HN 0.141 nan 8.240 nan 0.000 0.547 297 E N 0.696 120.778 120.200 -0.196 0.000 2.358 297 E HA 0.008 4.353 4.350 -0.007 0.000 0.195 297 E C 0.740 176.923 176.600 -0.697 0.000 1.010 297 E CA -0.297 55.837 56.400 -0.443 0.000 0.856 297 E CB -0.283 29.162 29.700 -0.426 0.000 0.795 297 E HN 0.799 nan 8.360 nan 0.000 0.504 298 W N 4.126 124.902 121.300 -0.873 0.000 2.603 298 W HA -0.136 4.519 4.660 -0.008 0.000 0.349 298 W C 0.120 176.503 176.519 -0.227 0.000 1.291 298 W CA -0.262 56.795 57.345 -0.480 0.000 1.277 298 W CB 0.137 29.536 29.460 -0.103 0.000 1.292 298 W HN -0.113 nan 8.180 nan 0.000 0.578 299 N N 5.230 123.722 118.700 -0.347 0.000 2.434 299 N HA -0.008 4.728 4.740 -0.007 0.000 0.273 299 N C 1.437 176.203 175.510 -1.239 0.000 1.210 299 N CA 1.157 53.894 53.050 -0.521 0.000 0.992 299 N CB 0.716 39.062 38.487 -0.235 0.000 1.355 299 N HN 0.691 nan 8.380 nan 0.000 0.495 300 E N 3.819 123.241 120.200 -1.298 0.000 2.164 300 E HA -0.255 4.091 4.350 -0.007 0.000 0.206 300 E C 0.782 176.881 176.600 -0.834 0.000 1.032 300 E CA 1.547 57.182 56.400 -1.276 0.000 0.832 300 E CB -0.686 28.696 29.700 -0.530 0.000 0.742 300 E HN 0.774 nan 8.360 nan 0.000 0.460 301 R N 1.136 121.316 120.500 -0.534 0.000 2.609 301 R HA 0.205 4.541 4.340 -0.007 0.000 0.271 301 R C -0.440 175.727 176.300 -0.222 0.000 1.403 301 R CA 0.054 55.985 56.100 -0.281 0.000 1.138 301 R CB 0.260 30.449 30.300 -0.185 0.000 1.142 301 R HN 0.320 nan 8.270 nan 0.000 0.559 302 Q N 1.664 121.383 119.800 -0.135 0.000 2.416 302 Q HA 0.430 4.766 4.340 -0.007 0.000 0.281 302 Q C -2.166 173.880 176.000 0.078 0.000 1.067 302 Q CA -1.985 53.838 55.803 0.033 0.000 0.809 302 Q CB 1.743 30.626 28.738 0.241 0.000 1.418 302 Q HN 0.315 nan 8.270 nan 0.000 0.411 303 P HA 0.385 nan 4.420 nan 0.000 0.277 303 P C -0.861 176.501 177.300 0.103 0.000 1.276 303 P CA -0.501 62.643 63.100 0.073 0.000 0.788 303 P CB 0.185 31.918 31.700 0.056 0.000 1.114 304 A N 0.676 123.545 122.820 0.081 0.000 2.466 304 A HA 0.356 4.672 4.320 -0.007 0.000 0.238 304 A C -1.735 175.894 177.584 0.076 0.000 1.074 304 A CA -0.751 51.335 52.037 0.082 0.000 0.774 304 A CB -1.872 17.162 19.000 0.057 0.000 1.015 304 A HN 0.472 nan 8.150 nan 0.000 0.498 305 P HA 0.335 nan 4.420 nan 0.000 0.263 305 P C -0.298 177.024 177.300 0.037 0.000 1.175 305 P CA 0.738 63.866 63.100 0.047 0.000 0.761 305 P CB 0.461 32.178 31.700 0.029 0.000 0.794 306 A N 2.601 125.439 122.820 0.031 0.000 2.569 306 A HA 0.679 4.994 4.320 -0.007 0.000 0.290 306 A C -0.845 176.749 177.584 0.017 0.000 1.136 306 A CA -0.846 51.206 52.037 0.025 0.000 0.710 306 A CB 0.938 19.955 19.000 0.028 0.000 1.303 306 A HN 0.444 nan 8.150 nan 0.000 0.413 307 L N 1.046 122.277 121.223 0.013 0.000 2.421 307 L HA 0.389 4.725 4.340 -0.007 0.000 0.263 307 L C -1.843 175.032 176.870 0.008 0.000 1.122 307 L CA -1.729 53.115 54.840 0.008 0.000 0.804 307 L CB 0.360 42.423 42.059 0.006 0.000 1.150 307 L HN 0.497 nan 8.230 nan 0.000 0.457 308 P HA 0.118 nan 4.420 nan 0.000 0.267 308 P C -2.147 175.156 177.300 0.005 0.000 1.200 308 P CA -0.745 62.358 63.100 0.005 0.000 0.772 308 P CB -0.485 31.215 31.700 0.000 0.000 0.855 309 P HA 0.000 nan 4.420 nan 0.000 0.216 309 P CA 0.000 63.104 63.100 0.006 0.000 0.800 309 P CB 0.000 31.704 31.700 0.007 0.000 0.726