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 2bpd_1_A DATA FIRST_RESID 117 DATA SEQUENCE QScLPNWIMH GKScYLFSFS GNSWYGSKRH cSQLGAHLLK IDNSKEFEFI DATA SEQUENCE ESQTSSHRIN AFWIGLSRNQ SEGPWFWEDG SAFFPNSFQV RNAVPQESLL DATA SEQUENCE HNcVWIHGSE VYNQIcNTSS YSIcEKE 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 117 Q HA 0.000 nan 4.340 nan 0.000 0.214 117 Q C 0.000 175.984 176.000 -0.027 0.000 1.003 117 Q CA 0.000 55.785 55.803 -0.030 0.000 1.022 117 Q CB 0.000 28.715 28.738 -0.038 0.000 1.108 118 S N -0.180 115.497 115.700 -0.039 0.000 2.536 118 S HA 0.747 5.218 4.470 0.001 0.000 0.298 118 S C -0.821 173.744 174.600 -0.058 0.000 1.083 118 S CA -0.494 57.683 58.200 -0.037 0.000 0.995 118 S CB 1.785 64.960 63.200 -0.041 0.000 1.058 118 S HN 0.496 nan 8.310 nan 0.000 0.488 119 c N 2.253 120.832 118.600 -0.035 0.000 2.562 119 c HA 0.587 5.158 4.570 0.001 0.000 0.332 119 c C 0.311 174.358 174.090 -0.072 0.000 1.201 119 c CA -0.982 55.308 56.329 -0.065 0.000 1.803 119 c CB 0.465 43.002 42.510 0.046 0.000 2.328 119 c HN 0.783 nan 8.230 nan 0.000 0.500 120 L N 2.289 123.385 121.223 -0.211 0.000 2.473 120 L HA 0.231 4.572 4.340 0.001 0.000 0.268 120 L C -2.042 174.900 176.870 0.119 0.000 1.215 120 L CA -1.077 53.674 54.840 -0.149 0.000 0.823 120 L CB 0.079 41.890 42.059 -0.413 0.000 1.099 120 L HN 0.369 nan 8.230 nan 0.000 0.483 121 P HA 0.007 nan 4.420 nan 0.000 0.262 121 P C -0.235 177.247 177.300 0.303 0.000 1.182 121 P CA 0.455 63.664 63.100 0.182 0.000 0.761 121 P CB 0.266 32.039 31.700 0.122 0.000 0.795 122 N N -1.006 117.842 118.700 0.247 0.000 2.984 122 N HA -0.155 4.586 4.740 0.001 0.000 0.227 122 N C -0.658 174.994 175.510 0.238 0.000 0.903 122 N CA 1.033 54.209 53.050 0.209 0.000 0.995 122 N CB -1.492 37.087 38.487 0.153 0.000 1.065 122 N HN 0.411 nan 8.380 nan 0.000 0.585 123 W N 1.411 122.776 121.300 0.109 0.000 2.436 123 W HA 0.702 5.363 4.660 0.001 0.000 0.347 123 W C 0.725 177.347 176.519 0.171 0.000 1.136 123 W CA -0.304 57.125 57.345 0.139 0.000 1.286 123 W CB 0.551 30.057 29.460 0.077 0.000 1.253 123 W HN -0.127 nan 8.180 nan 0.000 0.617 124 I N 2.713 123.575 120.570 0.487 0.000 2.406 124 I HA 0.264 4.435 4.170 0.001 0.000 0.290 124 I C -0.079 176.296 176.117 0.430 0.000 0.999 124 I CA -0.954 60.603 61.300 0.429 0.000 1.124 124 I CB 1.372 39.678 38.000 0.509 0.000 1.289 124 I HN 0.198 nan 8.210 nan 0.000 0.441 125 M N 6.390 126.157 119.600 0.278 0.000 2.185 125 M HA 0.300 4.780 4.480 0.001 0.000 0.357 125 M C -1.039 175.359 176.300 0.164 0.000 1.260 125 M CA 0.159 55.573 55.300 0.191 0.000 1.124 125 M CB 0.425 33.079 32.600 0.090 0.000 1.600 125 M HN 0.602 nan 8.290 nan 0.000 0.467 126 H N 3.083 122.154 119.070 0.001 0.000 3.038 126 H HA 0.331 4.887 4.556 0.001 0.000 0.362 126 H C 0.276 175.553 175.328 -0.086 0.000 1.167 126 H CA 0.655 56.554 56.048 -0.248 0.000 1.197 126 H CB 1.535 30.635 29.762 -1.104 0.000 1.840 126 H HN 0.902 nan 8.280 nan 0.000 0.540 127 G N 4.091 112.552 108.800 -0.564 0.000 2.685 127 G HA2 -0.393 3.567 3.960 0.001 0.000 0.329 127 G HA3 -0.393 3.567 3.960 0.001 0.000 0.329 127 G C 0.415 175.256 174.900 -0.098 0.000 1.271 127 G CA 1.019 45.963 45.100 -0.261 0.000 1.003 127 G HN 0.632 nan 8.290 nan 0.000 0.549 128 K N 0.827 121.214 120.400 -0.022 0.000 2.437 128 K HA 0.493 4.813 4.320 0.001 0.000 0.205 128 K C 0.138 176.709 176.600 -0.047 0.000 1.026 128 K CA 0.424 56.694 56.287 -0.028 0.000 1.153 128 K CB 0.631 33.125 32.500 -0.010 0.000 0.863 128 K HN 0.285 nan 8.250 nan 0.000 0.502 129 S N -0.242 115.418 115.700 -0.068 0.000 2.627 129 S HA 0.433 4.903 4.470 0.001 0.000 0.283 129 S C -0.925 173.532 174.600 -0.238 0.000 1.127 129 S CA -0.847 57.215 58.200 -0.230 0.000 0.863 129 S CB 1.755 64.648 63.200 -0.511 0.000 1.121 129 S HN 0.134 nan 8.310 nan 0.000 0.479 130 c N 2.171 120.614 118.600 -0.262 0.000 2.355 130 c HA 0.730 5.301 4.570 0.001 0.000 0.332 130 c C -1.018 173.054 174.090 -0.029 0.000 1.255 130 c CA -0.677 55.637 56.329 -0.026 0.000 1.792 130 c CB -0.693 41.820 42.510 0.005 0.000 2.300 130 c HN 0.810 nan 8.230 nan 0.000 0.515 131 Y N 1.784 122.339 120.300 0.426 0.000 2.446 131 Y HA 0.673 5.223 4.550 0.001 0.000 0.345 131 Y C -0.228 175.626 175.900 -0.078 0.000 0.984 131 Y CA -0.928 57.273 58.100 0.168 0.000 1.058 131 Y CB 1.319 39.874 38.460 0.158 0.000 1.220 131 Y HN 0.499 nan 8.280 nan 0.000 0.455 132 L N 3.811 124.730 121.223 -0.506 0.000 2.342 132 L HA 0.574 4.914 4.340 0.001 0.000 0.276 132 L C -1.737 174.818 176.870 -0.525 0.000 0.997 132 L CA -0.481 53.875 54.840 -0.807 0.000 0.838 132 L CB 0.194 41.212 42.059 -1.736 0.000 1.224 132 L HN 0.453 nan 8.230 nan 0.000 0.416 133 F N 3.493 123.295 119.950 -0.247 0.000 2.434 133 F HA 0.289 4.817 4.527 0.001 0.000 0.358 133 F C 1.007 176.642 175.800 -0.275 0.000 1.136 133 F CA 0.132 57.956 58.000 -0.293 0.000 1.157 133 F CB 1.094 39.921 39.000 -0.287 0.000 1.167 133 F HN 0.504 nan 8.300 nan 0.000 0.539 134 S N 5.064 120.641 115.700 -0.205 0.000 2.415 134 S HA 0.355 4.826 4.470 0.001 0.000 0.313 134 S C -0.106 174.264 174.600 -0.383 0.000 1.067 134 S CA -0.597 57.497 58.200 -0.177 0.000 1.099 134 S CB -0.330 62.801 63.200 -0.114 0.000 0.991 134 S HN 0.458 nan 8.310 nan 0.000 0.491 135 F N 3.715 123.434 119.950 -0.386 0.000 2.833 135 F HA 0.322 4.850 4.527 0.001 0.000 0.327 135 F C 1.104 176.242 175.800 -1.104 0.000 1.184 135 F CA -0.269 57.117 58.000 -1.022 0.000 1.328 135 F CB 0.235 38.861 39.000 -0.624 0.000 1.440 135 F HN 0.413 nan 8.300 nan 0.000 0.569 136 S N 0.011 115.300 115.700 -0.684 0.000 2.536 136 S HA 0.733 5.204 4.470 0.001 0.000 0.287 136 S C 0.028 174.593 174.600 -0.059 0.000 1.101 136 S CA -0.694 57.312 58.200 -0.323 0.000 0.950 136 S CB 1.169 64.242 63.200 -0.212 0.000 1.056 136 S HN 0.409 nan 8.310 nan 0.000 0.481 137 G N 3.066 111.956 108.800 0.151 0.000 2.403 137 G HA2 0.469 4.430 3.960 0.001 0.000 0.259 137 G HA3 0.469 4.430 3.960 0.001 0.000 0.259 137 G C -0.500 174.482 174.900 0.135 0.000 1.244 137 G CA -0.174 45.064 45.100 0.229 0.000 0.849 137 G HN 0.643 nan 8.290 nan 0.000 0.532 138 N N -0.672 118.145 118.700 0.194 0.000 2.823 138 N HA 0.334 5.075 4.740 0.001 0.000 0.251 138 N C 0.161 175.853 175.510 0.304 0.000 1.392 138 N CA -0.337 52.819 53.050 0.177 0.000 0.864 138 N CB 1.869 40.412 38.487 0.092 0.000 1.481 138 N HN 0.603 nan 8.380 nan 0.000 0.508 139 S N -0.059 115.762 115.700 0.201 0.000 2.596 139 S HA 0.055 4.526 4.470 0.001 0.000 0.260 139 S C 1.257 175.724 174.600 -0.222 0.000 1.336 139 S CA -0.295 57.980 58.200 0.125 0.000 0.993 139 S CB 0.539 63.794 63.200 0.092 0.000 0.923 139 S HN 0.759 nan 8.310 nan 0.000 0.567 140 W N 0.889 121.516 121.300 -1.121 0.000 2.338 140 W HA -0.163 4.498 4.660 0.001 0.000 0.304 140 W C 1.601 177.757 176.519 -0.606 0.000 1.212 140 W CA 1.556 58.035 57.345 -1.444 0.000 1.264 140 W CB -0.621 27.732 29.460 -1.845 0.000 1.142 140 W HN 0.834 nan 8.180 nan 0.000 0.512 141 Y N -0.117 120.140 120.300 -0.071 0.000 2.097 141 Y HA -0.119 4.431 4.550 0.001 0.000 0.282 141 Y C 2.729 178.546 175.900 -0.138 0.000 1.152 141 Y CA 1.597 59.663 58.100 -0.058 0.000 1.136 141 Y CB -1.669 36.818 38.460 0.044 0.000 0.975 141 Y HN 0.015 nan 8.280 nan 0.000 0.498 142 G N -0.902 107.952 108.800 0.091 0.000 2.422 142 G HA2 -0.238 3.722 3.960 0.001 0.000 0.218 142 G HA3 -0.238 3.722 3.960 0.001 0.000 0.218 142 G C 1.877 176.769 174.900 -0.013 0.000 1.146 142 G CA 1.298 46.425 45.100 0.044 0.000 0.769 142 G HN 0.408 nan 8.290 nan 0.000 0.547 143 S N 0.066 115.704 115.700 -0.103 0.000 2.368 143 S HA -0.086 4.385 4.470 0.001 0.000 0.225 143 S C 2.128 176.635 174.600 -0.156 0.000 1.030 143 S CA 1.479 59.627 58.200 -0.087 0.000 0.999 143 S CB -0.192 62.951 63.200 -0.095 0.000 0.844 143 S HN 0.538 nan 8.310 nan 0.000 0.459 144 K N 1.206 121.367 120.400 -0.397 0.000 2.026 144 K HA -0.085 4.236 4.320 0.001 0.000 0.208 144 K C 2.346 178.867 176.600 -0.132 0.000 1.048 144 K CA 1.103 57.163 56.287 -0.380 0.000 0.929 144 K CB -0.111 31.990 32.500 -0.664 0.000 0.713 144 K HN 0.177 nan 8.250 nan 0.000 0.439 145 R N -0.667 119.792 120.500 -0.068 0.000 2.083 145 R HA -0.203 4.138 4.340 0.001 0.000 0.237 145 R C 2.479 178.805 176.300 0.044 0.000 1.137 145 R CA 2.003 58.108 56.100 0.009 0.000 0.951 145 R CB -0.606 29.716 30.300 0.036 0.000 0.851 145 R HN 0.440 nan 8.270 nan 0.000 0.434 146 H N -0.003 119.049 119.070 -0.030 0.000 2.319 146 H HA -0.134 4.423 4.556 0.001 0.000 0.299 146 H C 1.933 177.268 175.328 0.011 0.000 1.092 146 H CA 2.084 58.129 56.048 -0.006 0.000 1.302 146 H CB -0.214 29.540 29.762 -0.014 0.000 1.373 146 H HN 0.203 nan 8.280 nan 0.000 0.497 147 c N -0.799 117.770 118.600 -0.051 0.000 2.440 147 c HA -0.069 4.502 4.570 0.001 0.000 0.278 147 c C 3.130 177.206 174.090 -0.025 0.000 1.295 147 c CA 1.132 57.422 56.329 -0.065 0.000 1.738 147 c CB -1.020 41.485 42.510 -0.008 0.000 1.987 147 c HN 0.712 nan 8.230 nan 0.000 0.492 148 S N 0.351 116.048 115.700 -0.006 0.000 2.359 148 S HA -0.250 4.220 4.470 0.001 0.000 0.224 148 S C 1.918 176.518 174.600 -0.000 0.000 1.035 148 S CA 1.667 59.878 58.200 0.018 0.000 1.018 148 S CB -0.347 62.868 63.200 0.024 0.000 0.876 148 S HN 0.707 nan 8.310 nan 0.000 0.448 149 Q N -0.029 119.758 119.800 -0.022 0.000 2.197 149 Q HA -0.063 4.278 4.340 0.001 0.000 0.207 149 Q C 1.492 177.470 176.000 -0.037 0.000 0.984 149 Q CA 1.309 57.096 55.803 -0.028 0.000 0.869 149 Q CB -0.264 28.456 28.738 -0.030 0.000 0.906 149 Q HN 0.527 nan 8.270 nan 0.000 0.426 150 L N -0.670 120.523 121.223 -0.050 0.000 2.653 150 L HA 0.212 4.553 4.340 0.001 0.000 0.232 150 L C 0.934 177.794 176.870 -0.018 0.000 1.169 150 L CA 0.108 54.950 54.840 0.003 0.000 0.951 150 L CB -0.041 42.099 42.059 0.135 0.000 1.181 150 L HN 0.316 nan 8.230 nan 0.000 0.460 151 G N 0.168 108.956 108.800 -0.019 0.000 2.179 151 G HA2 -0.249 3.712 3.960 0.001 0.000 0.257 151 G HA3 -0.249 3.712 3.960 0.001 0.000 0.257 151 G C 0.248 175.141 174.900 -0.013 0.000 1.010 151 G CA 0.353 45.437 45.100 -0.027 0.000 0.736 151 G HN 0.571 nan 8.290 nan 0.000 0.513 152 A N -0.802 122.033 122.820 0.024 0.000 2.464 152 A HA 1.051 5.372 4.320 0.001 0.000 0.268 152 A C -0.226 177.403 177.584 0.076 0.000 1.244 152 A CA 0.145 52.194 52.037 0.020 0.000 0.871 152 A CB 0.984 20.055 19.000 0.118 0.000 1.400 152 A HN 1.683 nan 8.150 nan 0.000 0.455 153 H N -2.409 116.710 119.070 0.083 0.000 2.949 153 H HA 0.726 5.283 4.556 0.002 0.000 0.356 153 H C -1.003 174.373 175.328 0.081 0.000 1.212 153 H CA -1.026 55.067 56.048 0.074 0.000 1.136 153 H CB 0.373 30.193 29.762 0.096 0.000 1.869 153 H HN 0.506 nan 8.280 nan 0.000 0.556 154 L N 1.289 122.636 121.223 0.207 0.000 2.483 154 L HA 0.024 4.365 4.340 0.001 0.000 0.276 154 L C 0.220 177.296 176.870 0.343 0.000 1.213 154 L CA -0.689 54.260 54.840 0.181 0.000 0.843 154 L CB 0.268 42.407 42.059 0.134 0.000 1.107 154 L HN 0.549 nan 8.230 nan 0.000 0.487 155 L N 3.840 125.218 121.223 0.258 0.000 2.615 155 L HA -0.061 4.280 4.340 0.001 0.000 0.284 155 L C 0.071 177.178 176.870 0.396 0.000 1.237 155 L CA 0.966 55.981 54.840 0.292 0.000 0.905 155 L CB -0.043 42.147 42.059 0.219 0.000 1.149 155 L HN 0.506 nan 8.230 nan 0.000 0.499 156 K N 6.007 126.557 120.400 0.250 0.000 2.323 156 K HA 0.512 4.833 4.320 0.001 0.000 0.259 156 K C -1.212 175.240 176.600 -0.248 0.000 0.947 156 K CA -0.595 55.548 56.287 -0.240 0.000 0.819 156 K CB 0.817 33.130 32.500 -0.312 0.000 1.109 156 K HN 0.696 nan 8.250 nan 0.000 0.429 157 I N 4.671 124.991 120.570 -0.417 0.000 2.330 157 I HA 0.133 4.304 4.170 0.001 0.000 0.286 157 I C -0.241 175.871 176.117 -0.009 0.000 1.025 157 I CA -0.459 60.902 61.300 0.101 0.000 1.197 157 I CB 1.545 39.916 38.000 0.618 0.000 1.358 157 I HN 0.716 nan 8.210 nan 0.000 0.467 158 D N 3.671 124.072 120.400 0.003 0.000 2.301 158 D HA 0.014 4.654 4.640 0.001 0.000 0.206 158 D C -0.094 176.237 176.300 0.052 0.000 0.979 158 D CA 0.777 54.763 54.000 -0.023 0.000 0.874 158 D CB 0.245 41.029 40.800 -0.027 0.000 0.968 158 D HN 0.685 nan 8.370 nan 0.000 0.510 159 N N -2.597 116.176 118.700 0.120 0.000 3.020 159 N HA 0.241 4.982 4.740 0.001 0.000 0.248 159 N C -0.181 175.446 175.510 0.196 0.000 1.480 159 N CA -0.655 52.465 53.050 0.117 0.000 0.874 159 N CB 1.007 39.544 38.487 0.083 0.000 1.433 159 N HN -0.355 nan 8.380 nan 0.000 0.530 160 S N -0.499 115.297 115.700 0.161 0.000 2.382 160 S HA -0.083 4.387 4.470 0.001 0.000 0.228 160 S C 1.342 176.098 174.600 0.260 0.000 1.027 160 S CA 0.779 59.106 58.200 0.211 0.000 0.991 160 S CB -0.279 62.999 63.200 0.129 0.000 0.823 160 S HN 0.443 nan 8.310 nan 0.000 0.469 161 K N 1.283 121.804 120.400 0.202 0.000 2.057 161 K HA -0.087 4.234 4.320 0.001 0.000 0.207 161 K C 2.090 178.847 176.600 0.262 0.000 1.049 161 K CA 1.091 57.503 56.287 0.210 0.000 0.931 161 K CB -0.352 32.248 32.500 0.168 0.000 0.714 161 K HN 0.500 nan 8.250 nan 0.000 0.440 162 E N -0.298 120.065 120.200 0.272 0.000 2.107 162 E HA -0.131 4.220 4.350 0.001 0.000 0.191 162 E C 1.898 178.666 176.600 0.279 0.000 0.982 162 E CA 0.401 56.976 56.400 0.292 0.000 0.809 162 E CB -0.072 29.797 29.700 0.282 0.000 0.756 162 E HN 0.169 nan 8.360 nan 0.000 0.459 163 F N 2.039 122.101 119.950 0.188 0.000 2.134 163 F HA -0.177 4.351 4.527 0.002 0.000 0.299 163 F C 2.211 178.065 175.800 0.091 0.000 1.097 163 F CA 1.979 60.081 58.000 0.170 0.000 1.264 163 F CB -0.091 39.052 39.000 0.238 0.000 1.001 163 F HN 0.026 nan 8.300 nan 0.000 0.479 164 E N -0.616 119.688 120.200 0.173 0.000 2.072 164 E HA -0.271 4.080 4.350 0.001 0.000 0.191 164 E C 2.262 178.808 176.600 -0.090 0.000 0.985 164 E CA 1.358 57.784 56.400 0.044 0.000 0.801 164 E CB -0.536 29.252 29.700 0.146 0.000 0.750 164 E HN 0.456 nan 8.360 nan 0.000 0.452 165 F N 1.477 121.311 119.950 -0.193 0.000 2.069 165 F HA -0.225 4.302 4.527 0.001 0.000 0.298 165 F C 1.935 177.516 175.800 -0.365 0.000 1.113 165 F CA 1.328 59.098 58.000 -0.382 0.000 1.214 165 F CB -0.241 38.321 39.000 -0.730 0.000 0.978 165 F HN 0.048 nan 8.300 nan 0.000 0.474 166 I N 0.756 121.005 120.570 -0.534 0.000 2.226 166 I HA -0.250 3.921 4.170 0.001 0.000 0.245 166 I C 2.518 178.287 176.117 -0.579 0.000 1.100 166 I CA 1.550 62.505 61.300 -0.575 0.000 1.374 166 I CB -1.490 36.309 38.000 -0.336 0.000 1.057 166 I HN 0.316 nan 8.210 nan 0.000 0.413 167 E N 1.281 121.091 120.200 -0.651 0.000 2.153 167 E HA -0.207 4.144 4.350 0.001 0.000 0.194 167 E C 2.251 178.617 176.600 -0.390 0.000 0.988 167 E CA 1.701 57.763 56.400 -0.564 0.000 0.811 167 E CB 0.117 29.398 29.700 -0.700 0.000 0.746 167 E HN 0.552 nan 8.360 nan 0.000 0.466 168 S N 0.040 115.498 115.700 -0.403 0.000 2.400 168 S HA -0.177 4.293 4.470 0.001 0.000 0.232 168 S C 1.807 176.181 174.600 -0.377 0.000 1.025 168 S CA 0.982 58.984 58.200 -0.331 0.000 0.993 168 S CB -0.078 62.938 63.200 -0.307 0.000 0.808 168 S HN 0.178 nan 8.310 nan 0.000 0.478 169 Q N 1.196 120.688 119.800 -0.513 0.000 2.107 169 Q HA 0.033 4.374 4.340 0.001 0.000 0.195 169 Q C 2.761 178.603 176.000 -0.263 0.000 0.964 169 Q CA 1.931 57.433 55.803 -0.501 0.000 0.833 169 Q CB -1.438 26.718 28.738 -0.969 0.000 0.910 169 Q HN 0.877 nan 8.270 nan 0.000 0.465 170 T N -0.079 114.300 114.554 -0.293 0.000 2.788 170 T HA -0.143 4.208 4.350 0.001 0.000 0.268 170 T C 2.132 176.817 174.700 -0.025 0.000 1.044 170 T CA 1.811 63.837 62.100 -0.124 0.000 1.139 170 T CB -0.469 68.321 68.868 -0.131 0.000 0.867 170 T HN 0.292 nan 8.240 nan 0.000 0.454 171 S N 2.317 117.940 115.700 -0.128 0.000 2.419 171 S HA -0.116 4.355 4.470 0.001 0.000 0.233 171 S C 2.211 176.733 174.600 -0.131 0.000 1.016 171 S CA 1.202 59.331 58.200 -0.119 0.000 0.974 171 S CB -0.966 62.155 63.200 -0.133 0.000 0.786 171 S HN 0.789 nan 8.310 nan 0.000 0.492 172 S N 0.162 115.747 115.700 -0.191 0.000 2.603 172 S HA 0.117 4.588 4.470 0.001 0.000 0.220 172 S C 0.284 174.605 174.600 -0.465 0.000 0.967 172 S CA -0.160 57.844 58.200 -0.326 0.000 0.920 172 S CB -0.561 62.379 63.200 -0.433 0.000 0.773 172 S HN 0.761 nan 8.310 nan 0.000 0.529 173 H N 0.743 119.841 119.070 0.046 0.000 2.779 173 H HA 0.351 4.907 4.556 0.001 0.000 0.230 173 H C 1.161 176.574 175.328 0.142 0.000 1.365 173 H CA -0.493 55.665 56.048 0.182 0.000 1.086 173 H CB 0.388 30.436 29.762 0.477 0.000 2.038 173 H HN 0.431 nan 8.280 nan 0.000 0.558 174 R N 1.193 121.738 120.500 0.076 0.000 2.323 174 R HA 0.011 4.352 4.340 0.001 0.000 0.198 174 R C 1.046 177.342 176.300 -0.006 0.000 0.988 174 R CA 0.947 57.028 56.100 -0.031 0.000 1.041 174 R CB -0.443 29.787 30.300 -0.117 0.000 0.926 174 R HN 0.545 nan 8.270 nan 0.000 0.476 175 I N -2.412 118.178 120.570 0.034 0.000 3.578 175 I HA 0.174 4.345 4.170 0.001 0.000 0.295 175 I C -0.554 175.496 176.117 -0.112 0.000 1.280 175 I CA -0.376 60.929 61.300 0.008 0.000 1.347 175 I CB -0.125 37.865 38.000 -0.017 0.000 1.051 175 I HN 0.041 nan 8.210 nan 0.000 0.460 176 N N 1.611 120.223 118.700 -0.146 0.000 2.489 176 N HA 0.693 5.434 4.740 0.001 0.000 0.284 176 N C -0.666 174.477 175.510 -0.612 0.000 1.158 176 N CA -0.561 52.162 53.050 -0.543 0.000 0.965 176 N CB 1.512 39.620 38.487 -0.630 0.000 1.195 176 N HN 0.289 nan 8.380 nan 0.000 0.506 177 A N 0.901 123.039 122.820 -1.136 0.000 2.356 177 A HA 0.751 5.071 4.320 0.001 0.000 0.323 177 A C -1.487 175.317 177.584 -1.300 0.000 1.119 177 A CA -0.543 50.741 52.037 -1.255 0.000 0.790 177 A CB 0.477 18.059 19.000 -2.363 0.000 1.273 177 A HN 0.599 nan 8.150 nan 0.000 0.452 178 F N 0.377 120.017 119.950 -0.517 0.000 2.496 178 F HA 0.366 4.893 4.527 0.001 0.000 0.341 178 F C -0.505 175.284 175.800 -0.018 0.000 1.134 178 F CA -0.251 57.606 58.000 -0.239 0.000 0.968 178 F CB 1.170 40.089 39.000 -0.134 0.000 1.205 178 F HN 0.651 nan 8.300 nan 0.000 0.436 179 W N 5.721 127.182 121.300 0.268 0.000 2.343 179 W HA 0.332 4.992 4.660 0.001 0.000 0.337 179 W C 0.440 177.139 176.519 0.301 0.000 1.320 179 W CA -0.479 57.086 57.345 0.366 0.000 1.290 179 W CB 0.264 29.920 29.460 0.326 0.000 1.206 179 W HN 0.362 nan 8.180 nan 0.000 0.565 180 I N -0.036 120.936 120.570 0.671 0.000 3.237 180 I HA 0.795 4.966 4.170 0.001 0.000 0.308 180 I C 1.039 177.541 176.117 0.641 0.000 1.093 180 I CA -1.357 60.261 61.300 0.530 0.000 1.001 180 I CB 1.604 39.875 38.000 0.452 0.000 1.245 180 I HN 0.470 nan 8.210 nan 0.000 0.485 181 G N 2.014 111.211 108.800 0.660 0.000 3.379 181 G HA2 0.337 4.298 3.960 0.001 0.000 0.253 181 G HA3 0.337 4.298 3.960 0.001 0.000 0.253 181 G C -0.353 174.904 174.900 0.595 0.000 1.262 181 G CA 0.051 45.562 45.100 0.684 0.000 0.959 181 G HN 0.344 nan 8.290 nan 0.000 0.524 182 L N 2.012 123.387 121.223 0.253 0.000 2.307 182 L HA 0.749 5.090 4.340 0.001 0.000 0.284 182 L C 0.014 176.658 176.870 -0.377 0.000 1.023 182 L CA -0.467 54.166 54.840 -0.344 0.000 0.810 182 L CB 1.790 43.373 42.059 -0.793 0.000 1.231 182 L HN 0.154 nan 8.230 nan 0.000 0.423 183 S N 4.402 119.801 115.700 -0.502 0.000 2.636 183 S HA 0.863 5.334 4.470 0.001 0.000 0.268 183 S C -1.179 173.089 174.600 -0.554 0.000 1.159 183 S CA -1.098 56.788 58.200 -0.523 0.000 0.815 183 S CB 1.840 64.440 63.200 -1.001 0.000 1.130 183 S HN 0.832 nan 8.310 nan 0.000 0.471 184 R N 0.018 120.297 120.500 -0.367 0.000 2.771 184 R HA 0.599 4.939 4.340 0.001 0.000 0.274 184 R C -0.846 175.391 176.300 -0.105 0.000 0.987 184 R CA -0.930 54.997 56.100 -0.288 0.000 0.908 184 R CB 0.739 30.669 30.300 -0.616 0.000 1.213 184 R HN 0.495 nan 8.270 nan 0.000 0.468 185 N N 0.484 119.236 118.700 0.087 0.000 2.424 185 N HA -0.040 4.701 4.740 0.001 0.000 0.178 185 N C -0.419 175.080 175.510 -0.018 0.000 1.060 185 N CA 0.706 53.801 53.050 0.075 0.000 0.901 185 N CB 0.258 38.821 38.487 0.127 0.000 0.979 185 N HN 0.669 nan 8.380 nan 0.000 0.451 186 Q N -2.055 117.696 119.800 -0.081 0.000 2.575 186 Q HA 0.335 4.676 4.340 0.001 0.000 0.290 186 Q C -0.064 175.835 176.000 -0.168 0.000 0.963 186 Q CA -0.517 55.228 55.803 -0.097 0.000 0.783 186 Q CB 0.599 29.296 28.738 -0.068 0.000 1.467 186 Q HN -0.264 nan 8.270 nan 0.000 0.402 187 S N 0.247 115.861 115.700 -0.142 0.000 2.419 187 S HA -0.109 4.362 4.470 0.001 0.000 0.233 187 S C 1.031 175.507 174.600 -0.208 0.000 1.016 187 S CA 1.525 59.622 58.200 -0.171 0.000 0.974 187 S CB 0.106 63.246 63.200 -0.100 0.000 0.786 187 S HN 0.504 nan 8.310 nan 0.000 0.492 188 E N 0.601 120.702 120.200 -0.165 0.000 2.385 188 E HA 0.116 4.467 4.350 0.001 0.000 0.194 188 E C 1.127 177.617 176.600 -0.183 0.000 1.013 188 E CA 0.006 56.316 56.400 -0.151 0.000 0.866 188 E CB -0.104 29.536 29.700 -0.100 0.000 0.832 188 E HN 0.410 nan 8.360 nan 0.000 0.500 189 G N 3.174 111.846 108.800 -0.212 0.000 2.537 189 G HA2 0.291 4.251 3.960 0.001 0.000 0.273 189 G HA3 0.291 4.251 3.960 0.001 0.000 0.273 189 G C -2.320 172.395 174.900 -0.308 0.000 1.189 189 G CA -0.884 44.099 45.100 -0.194 0.000 0.881 189 G HN -0.082 nan 8.290 nan 0.000 0.535 190 P HA 0.080 nan 4.420 nan 0.000 0.271 190 P C -0.581 176.623 177.300 -0.160 0.000 1.218 190 P CA -0.379 62.604 63.100 -0.196 0.000 0.780 190 P CB 0.770 32.443 31.700 -0.045 0.000 0.901 191 W N 2.888 124.143 121.300 -0.076 0.000 2.181 191 W HA 0.295 4.956 4.660 0.001 0.000 0.335 191 W C 0.414 176.896 176.519 -0.062 0.000 1.310 191 W CA -0.248 56.955 57.345 -0.237 0.000 1.226 191 W CB 0.051 29.211 29.460 -0.499 0.000 1.155 191 W HN 0.272 nan 8.180 nan 0.000 0.565 192 F N 0.088 120.082 119.950 0.073 0.000 2.601 192 F HA 0.641 5.169 4.527 0.001 0.000 0.309 192 F C -0.965 174.844 175.800 0.016 0.000 1.089 192 F CA -2.613 55.418 58.000 0.053 0.000 0.940 192 F CB 0.499 39.565 39.000 0.110 0.000 1.273 192 F HN 0.288 nan 8.300 nan 0.000 0.450 193 W N 2.382 123.941 121.300 0.432 0.000 2.129 193 W HA 0.361 5.022 4.660 0.001 0.000 0.349 193 W C 1.542 178.305 176.519 0.407 0.000 1.279 193 W CA -0.346 57.206 57.345 0.345 0.000 1.306 193 W CB 0.572 30.216 29.460 0.307 0.000 1.140 193 W HN 0.687 nan 8.180 nan 0.000 0.613 194 E N 0.864 121.443 120.200 0.631 0.000 2.130 194 E HA -0.273 4.077 4.350 0.001 0.000 0.196 194 E C 1.508 178.316 176.600 0.347 0.000 0.998 194 E CA 1.859 58.537 56.400 0.464 0.000 0.806 194 E CB -0.196 29.717 29.700 0.355 0.000 0.738 194 E HN 0.548 nan 8.360 nan 0.000 0.459 195 D N -1.021 119.538 120.400 0.265 0.000 2.378 195 D HA -0.038 4.603 4.640 0.001 0.000 0.227 195 D C 1.321 177.749 176.300 0.212 0.000 1.012 195 D CA 0.965 55.066 54.000 0.167 0.000 0.905 195 D CB 0.043 40.879 40.800 0.059 0.000 0.895 195 D HN 0.276 nan 8.370 nan 0.000 0.532 196 G N 0.136 109.134 108.800 0.330 0.000 2.194 196 G HA2 -0.283 3.678 3.960 0.001 0.000 0.236 196 G HA3 -0.283 3.678 3.960 0.001 0.000 0.236 196 G C 0.397 175.462 174.900 0.274 0.000 0.987 196 G CA 0.341 45.586 45.100 0.242 0.000 0.635 196 G HN 0.832 nan 8.290 nan 0.000 0.520 197 S N 0.380 116.299 115.700 0.365 0.000 2.579 197 S HA 0.706 5.177 4.470 0.001 0.000 0.275 197 S C 0.742 175.651 174.600 0.515 0.000 1.345 197 S CA 0.570 59.007 58.200 0.395 0.000 1.031 197 S CB 1.780 65.212 63.200 0.386 0.000 0.892 197 S HN 1.925 nan 8.310 nan 0.000 0.529 198 A N 2.088 125.179 122.820 0.452 0.000 2.351 198 A HA 0.520 4.841 4.320 0.001 0.000 0.257 198 A C -0.289 177.555 177.584 0.433 0.000 1.087 198 A CA -0.616 51.633 52.037 0.352 0.000 0.798 198 A CB -0.143 18.968 19.000 0.185 0.000 1.033 198 A HN 0.921 nan 8.150 nan 0.000 0.488 199 F N 1.652 121.633 119.950 0.053 0.000 2.427 199 F HA 0.612 5.140 4.527 0.002 0.000 0.352 199 F C -1.163 174.551 175.800 -0.143 0.000 1.100 199 F CA -0.686 57.337 58.000 0.037 0.000 1.191 199 F CB 0.287 39.216 39.000 -0.119 0.000 1.128 199 F HN 0.362 nan 8.300 nan 0.000 0.533 200 F N 6.762 126.240 119.950 -0.786 0.000 2.507 200 F HA 0.380 4.908 4.527 0.001 0.000 0.325 200 F C -1.936 173.141 175.800 -1.205 0.000 1.116 200 F CA -2.337 55.222 58.000 -0.735 0.000 0.930 200 F CB 1.624 40.447 39.000 -0.296 0.000 1.146 200 F HN 0.327 nan 8.300 nan 0.000 0.447 201 P HA 0.059 nan 4.420 nan 0.000 0.232 201 P C -0.250 176.887 177.300 -0.272 0.000 1.738 201 P CA 0.070 62.866 63.100 -0.506 0.000 0.948 201 P CB -0.311 31.304 31.700 -0.140 0.000 1.943 202 N N -1.246 117.287 118.700 -0.277 0.000 2.299 202 N HA -0.008 4.733 4.740 0.001 0.000 0.187 202 N C 0.833 176.267 175.510 -0.126 0.000 1.099 202 N CA 0.247 53.211 53.050 -0.143 0.000 0.867 202 N CB -0.118 38.310 38.487 -0.099 0.000 0.974 202 N HN -0.016 nan 8.380 nan 0.000 0.477 203 S N -1.175 114.399 115.700 -0.209 0.000 2.818 203 S HA 0.361 4.832 4.470 0.001 0.000 0.251 203 S C -0.274 174.180 174.600 -0.244 0.000 1.083 203 S CA -0.346 57.768 58.200 -0.143 0.000 0.871 203 S CB 0.439 63.666 63.200 0.046 0.000 0.831 203 S HN 0.430 nan 8.310 nan 0.000 0.470 204 F N 0.569 120.424 119.950 -0.159 0.000 2.711 204 F HA 0.720 5.248 4.527 0.002 0.000 0.313 204 F C -1.339 174.491 175.800 0.050 0.000 1.141 204 F CA -1.293 56.586 58.000 -0.202 0.000 0.941 204 F CB 0.841 39.641 39.000 -0.334 0.000 1.349 204 F HN -0.265 nan 8.300 nan 0.000 0.464 205 Q N 1.064 121.026 119.800 0.271 0.000 2.266 205 Q HA 0.659 4.999 4.340 0.001 0.000 0.261 205 Q C -1.224 174.930 176.000 0.255 0.000 0.985 205 Q CA -1.419 54.528 55.803 0.240 0.000 0.873 205 Q CB 2.920 31.726 28.738 0.113 0.000 1.306 205 Q HN 0.591 nan 8.270 nan 0.000 0.447 206 V N 2.703 122.681 119.914 0.107 0.000 2.389 206 V HA 0.208 4.329 4.120 0.001 0.000 0.264 206 V C 0.160 176.213 176.094 -0.069 0.000 1.049 206 V CA -0.141 62.086 62.300 -0.122 0.000 0.932 206 V CB 0.531 32.062 31.823 -0.485 0.000 1.011 206 V HN 0.579 nan 8.190 nan 0.000 0.475 207 R N 3.809 124.217 120.500 -0.154 0.000 2.357 207 R HA 0.276 4.617 4.340 0.001 0.000 0.296 207 R C 0.131 176.436 176.300 0.009 0.000 1.052 207 R CA -0.450 55.589 56.100 -0.101 0.000 0.988 207 R CB 0.575 30.731 30.300 -0.240 0.000 1.025 207 R HN 0.710 nan 8.270 nan 0.000 0.469 208 N N 2.408 121.141 118.700 0.055 0.000 2.462 208 N HA 0.182 4.923 4.740 0.001 0.000 0.242 208 N C -1.197 174.360 175.510 0.078 0.000 1.010 208 N CA -0.111 52.978 53.050 0.065 0.000 0.939 208 N CB 1.617 40.129 38.487 0.041 0.000 1.127 208 N HN 0.656 nan 8.380 nan 0.000 0.509 209 A N 3.717 126.604 122.820 0.112 0.000 2.793 209 A HA 0.273 4.594 4.320 0.001 0.000 0.301 209 A C -0.281 177.286 177.584 -0.029 0.000 1.172 209 A CA -0.457 51.628 52.037 0.080 0.000 0.973 209 A CB -0.079 19.018 19.000 0.161 0.000 1.164 209 A HN 0.353 nan 8.150 nan 0.000 0.542 210 V N 2.216 122.064 119.914 -0.110 0.000 2.389 210 V HA 0.187 4.308 4.120 0.001 0.000 0.264 210 V C -0.965 175.036 176.094 -0.155 0.000 1.049 210 V CA -0.709 61.435 62.300 -0.260 0.000 0.932 210 V CB 0.854 32.374 31.823 -0.504 0.000 1.011 210 V HN 0.560 nan 8.190 nan 0.000 0.475 211 P HA 0.062 nan 4.420 nan 0.000 0.249 211 P C 0.067 177.338 177.300 -0.048 0.000 1.229 211 P CA 0.376 63.443 63.100 -0.056 0.000 0.788 211 P CB 0.501 32.182 31.700 -0.031 0.000 1.072 212 Q N -2.255 117.505 119.800 -0.067 0.000 2.685 212 Q HA 0.337 4.678 4.340 0.001 0.000 0.301 212 Q C -0.863 175.105 176.000 -0.052 0.000 0.924 212 Q CA -0.974 54.804 55.803 -0.042 0.000 0.755 212 Q CB 0.682 29.411 28.738 -0.017 0.000 1.470 212 Q HN -0.265 nan 8.270 nan 0.000 0.434 213 E N 1.090 121.272 120.200 -0.029 0.000 2.465 213 E HA 0.163 4.513 4.350 0.001 0.000 0.260 213 E C -1.276 175.321 176.600 -0.004 0.000 0.980 213 E CA 0.652 57.038 56.400 -0.023 0.000 0.927 213 E CB 1.009 30.701 29.700 -0.013 0.000 0.934 213 E HN 0.563 nan 8.360 nan 0.000 0.459 214 S N 3.808 119.507 115.700 -0.002 0.000 2.535 214 S HA 0.333 4.804 4.470 0.001 0.000 0.272 214 S C -0.000 174.629 174.600 0.049 0.000 1.149 214 S CA -0.699 57.537 58.200 0.061 0.000 0.888 214 S CB 0.642 63.945 63.200 0.172 0.000 1.110 214 S HN 0.501 nan 8.310 nan 0.000 0.463 215 L N 4.265 125.516 121.223 0.046 0.000 2.667 215 L HA 0.405 4.745 4.340 0.001 0.000 0.232 215 L C 0.656 177.539 176.870 0.022 0.000 1.138 215 L CA 0.218 55.068 54.840 0.016 0.000 0.921 215 L CB -0.010 42.048 42.059 -0.002 0.000 1.180 215 L HN 0.626 nan 8.230 nan 0.000 0.487 216 L N -1.849 119.418 121.223 0.073 0.000 2.858 216 L HA 0.150 4.491 4.340 0.001 0.000 0.251 216 L C 0.213 177.057 176.870 -0.044 0.000 1.149 216 L CA -0.200 54.642 54.840 0.004 0.000 0.955 216 L CB 0.253 42.294 42.059 -0.031 0.000 1.289 216 L HN 0.205 nan 8.230 nan 0.000 0.542 217 H N 1.100 120.139 119.070 -0.053 0.000 2.998 217 H HA 0.160 4.717 4.556 0.002 0.000 0.241 217 H C 0.427 175.754 175.328 -0.001 0.000 1.852 217 H CA -0.016 56.003 56.048 -0.048 0.000 1.419 217 H CB -0.377 29.360 29.762 -0.041 0.000 1.793 217 H HN 0.097 nan 8.280 nan 0.000 0.553 218 N N 0.461 119.155 118.700 -0.011 0.000 2.177 218 N HA 0.094 4.835 4.740 0.001 0.000 0.218 218 N C -0.647 174.798 175.510 -0.109 0.000 1.182 218 N CA 0.119 53.151 53.050 -0.029 0.000 0.882 218 N CB 0.787 39.186 38.487 -0.146 0.000 1.052 218 N HN 0.282 nan 8.380 nan 0.000 0.519 219 c N 0.395 118.841 118.600 -0.257 0.000 2.667 219 c HA 0.664 5.234 4.570 0.001 0.000 0.323 219 c C 0.249 174.213 174.090 -0.210 0.000 1.214 219 c CA -0.711 55.268 56.329 -0.582 0.000 1.721 219 c CB 2.350 44.181 42.510 -1.131 0.000 2.275 219 c HN -0.069 nan 8.230 nan 0.000 0.491 220 V N 2.175 121.996 119.914 -0.156 0.000 2.555 220 V HA 0.678 4.798 4.120 0.001 0.000 0.302 220 V C -0.764 175.541 176.094 0.351 0.000 1.038 220 V CA -0.207 62.031 62.300 -0.103 0.000 0.887 220 V CB 1.447 32.986 31.823 -0.472 0.000 0.991 220 V HN 0.982 nan 8.190 nan 0.000 0.434 221 W N 4.849 126.198 121.300 0.082 0.000 2.902 221 W HA 0.881 5.542 4.660 0.002 0.000 0.346 221 W C -1.499 175.037 176.519 0.028 0.000 1.139 221 W CA -2.236 55.118 57.345 0.016 0.000 1.139 221 W CB 0.661 29.882 29.460 -0.399 0.000 1.439 221 W HN 0.380 nan 8.180 nan 0.000 0.558 222 I N 2.477 123.281 120.570 0.390 0.000 2.377 222 I HA 0.245 4.416 4.170 0.001 0.000 0.293 222 I C -0.902 175.372 176.117 0.261 0.000 0.987 222 I CA -0.908 60.567 61.300 0.292 0.000 1.185 222 I CB 1.418 39.499 38.000 0.136 0.000 1.341 222 I HN 0.587 nan 8.210 nan 0.000 0.455 223 H N 5.021 124.226 119.070 0.225 0.000 2.906 223 H HA 0.568 5.125 4.556 0.001 0.000 0.324 223 H C 0.220 175.634 175.328 0.144 0.000 0.973 223 H CA 0.273 56.353 56.048 0.055 0.000 1.321 223 H CB 1.042 30.773 29.762 -0.051 0.000 1.535 223 H HN 0.789 nan 8.280 nan 0.000 0.518 224 G N 3.104 111.775 108.800 -0.215 0.000 2.595 224 G HA2 -0.346 3.615 3.960 0.001 0.000 0.297 224 G HA3 -0.346 3.615 3.960 0.001 0.000 0.297 224 G C 0.797 175.655 174.900 -0.070 0.000 1.181 224 G CA 0.503 45.483 45.100 -0.199 0.000 0.963 224 G HN 0.683 nan 8.290 nan 0.000 0.541 225 S N 1.723 117.410 115.700 -0.022 0.000 2.539 225 S HA 0.357 4.828 4.470 0.001 0.000 0.221 225 S C 0.382 175.070 174.600 0.146 0.000 0.987 225 S CA 0.344 58.567 58.200 0.039 0.000 0.929 225 S CB 0.495 63.725 63.200 0.050 0.000 0.832 225 S HN 0.538 nan 8.310 nan 0.000 0.492 226 E N 1.005 121.274 120.200 0.114 0.000 2.263 226 E HA 0.520 4.871 4.350 0.001 0.000 0.264 226 E C -1.095 175.450 176.600 -0.092 0.000 0.923 226 E CA -0.585 55.807 56.400 -0.013 0.000 0.802 226 E CB 2.396 32.016 29.700 -0.133 0.000 1.228 226 E HN -0.090 nan 8.360 nan 0.000 0.417 227 V N 2.278 121.974 119.914 -0.362 0.000 2.495 227 V HA 0.404 4.525 4.120 0.001 0.000 0.298 227 V C -1.213 174.590 176.094 -0.485 0.000 1.031 227 V CA -0.664 61.453 62.300 -0.305 0.000 0.871 227 V CB 0.627 32.152 31.823 -0.497 0.000 0.988 227 V HN 0.530 nan 8.190 nan 0.000 0.432 228 Y N 3.151 123.422 120.300 -0.047 0.000 2.477 228 Y HA 0.474 5.025 4.550 0.002 0.000 0.347 228 Y C 0.363 176.067 175.900 -0.326 0.000 0.981 228 Y CA -1.211 56.804 58.100 -0.142 0.000 1.033 228 Y CB 1.767 40.177 38.460 -0.083 0.000 1.245 228 Y HN 0.704 nan 8.280 nan 0.000 0.455 229 N N 2.139 120.774 118.700 -0.108 0.000 2.518 229 N HA 0.424 5.165 4.740 0.001 0.000 0.283 229 N C -1.011 174.433 175.510 -0.111 0.000 1.119 229 N CA -0.492 52.480 53.050 -0.129 0.000 0.983 229 N CB 1.970 40.543 38.487 0.143 0.000 1.139 229 N HN 0.712 nan 8.380 nan 0.000 0.465 230 Q N 0.258 119.945 119.800 -0.187 0.000 2.511 230 Q HA 0.527 4.868 4.340 0.001 0.000 0.289 230 Q C -0.635 175.189 176.000 -0.293 0.000 1.021 230 Q CA -0.615 54.980 55.803 -0.346 0.000 0.785 230 Q CB 2.359 30.452 28.738 -1.075 0.000 1.472 230 Q HN 0.600 nan 8.270 nan 0.000 0.411 231 I N 1.479 121.740 120.570 -0.515 0.000 2.618 231 I HA -0.095 4.076 4.170 0.001 0.000 0.284 231 I C 0.804 176.834 176.117 -0.145 0.000 1.146 231 I CA -0.089 60.979 61.300 -0.387 0.000 1.425 231 I CB 0.592 38.351 38.000 -0.403 0.000 1.383 231 I HN 0.796 nan 8.210 nan 0.000 0.562 232 c N 3.909 122.351 118.600 -0.263 0.000 2.432 232 c HA -0.116 4.455 4.570 0.001 0.000 0.280 232 c C 2.281 176.059 174.090 -0.519 0.000 1.353 232 c CA 0.748 56.741 56.329 -0.561 0.000 1.766 232 c CB -1.535 40.505 42.510 -0.784 0.000 1.924 232 c HN 0.926 nan 8.230 nan 0.000 0.509 233 N N 0.772 119.382 118.700 -0.149 0.000 2.461 233 N HA -0.061 4.680 4.740 0.001 0.000 0.188 233 N C 0.087 175.687 175.510 0.150 0.000 1.134 233 N CA 0.442 53.525 53.050 0.055 0.000 0.878 233 N CB -0.962 37.652 38.487 0.211 0.000 0.972 233 N HN 0.347 nan 8.380 nan 0.000 0.456 234 T N 0.802 115.499 114.554 0.239 0.000 2.916 234 T HA 0.016 4.367 4.350 0.001 0.000 0.303 234 T C 0.157 175.152 174.700 0.491 0.000 1.025 234 T CA -0.181 62.119 62.100 0.335 0.000 1.142 234 T CB 0.700 69.776 68.868 0.347 0.000 0.947 234 T HN 0.244 nan 8.240 nan 0.000 0.544 235 S N 2.504 118.381 115.700 0.295 0.000 2.531 235 S HA 0.459 4.929 4.470 0.001 0.000 0.279 235 S C 0.000 174.683 174.600 0.138 0.000 1.305 235 S CA -0.346 58.006 58.200 0.253 0.000 1.058 235 S CB 0.250 63.525 63.200 0.125 0.000 0.899 235 S HN 0.739 nan 8.310 nan 0.000 0.493 236 S N 2.716 118.501 115.700 0.142 0.000 2.643 236 S HA 0.621 5.092 4.470 0.001 0.000 0.270 236 S C -1.593 172.962 174.600 -0.074 0.000 1.166 236 S CA -0.687 57.321 58.200 -0.319 0.000 0.815 236 S CB 0.252 62.915 63.200 -0.895 0.000 1.139 236 S HN 0.643 nan 8.310 nan 0.000 0.472 237 Y N 1.755 121.744 120.300 -0.518 0.000 2.230 237 Y HA 0.652 5.203 4.550 0.001 0.000 0.354 237 Y C 1.243 177.030 175.900 -0.188 0.000 1.343 237 Y CA -0.925 56.922 58.100 -0.423 0.000 1.693 237 Y CB 0.186 38.171 38.460 -0.793 0.000 1.553 237 Y HN 0.806 nan 8.280 nan 0.000 0.599 238 S N -0.772 115.033 115.700 0.174 0.000 2.596 238 S HA 0.766 5.236 4.470 0.001 0.000 0.270 238 S C -1.395 173.272 174.600 0.111 0.000 1.155 238 S CA -0.981 57.363 58.200 0.240 0.000 0.827 238 S CB 1.581 64.916 63.200 0.226 0.000 1.130 238 S HN 0.384 nan 8.310 nan 0.000 0.467 239 I N 1.022 121.606 120.570 0.022 0.000 2.447 239 I HA 0.442 4.613 4.170 0.001 0.000 0.287 239 I C -0.667 175.367 176.117 -0.139 0.000 1.023 239 I CA -0.535 60.616 61.300 -0.249 0.000 1.083 239 I CB 1.583 39.324 38.000 -0.432 0.000 1.245 239 I HN 0.707 nan 8.210 nan 0.000 0.434 240 c N 4.306 122.768 118.600 -0.230 0.000 2.351 240 c HA 0.609 5.179 4.570 0.001 0.000 0.359 240 c C 0.190 174.199 174.090 -0.135 0.000 1.193 240 c CA -0.419 55.812 56.329 -0.163 0.000 2.270 240 c CB 1.113 43.505 42.510 -0.197 0.000 2.369 240 c HN 0.760 nan 8.230 nan 0.000 0.553 241 E N 1.304 121.404 120.200 -0.166 0.000 2.308 241 E HA 0.485 4.836 4.350 0.001 0.000 0.275 241 E C -1.425 174.937 176.600 -0.397 0.000 0.890 241 E CA -0.514 55.728 56.400 -0.262 0.000 0.754 241 E CB 1.411 30.948 29.700 -0.272 0.000 1.207 241 E HN 0.711 nan 8.360 nan 0.000 0.426 242 K N 3.372 123.651 120.400 -0.200 0.000 2.471 242 K HA 0.297 4.618 4.320 0.001 0.000 0.252 242 K C -0.977 175.523 176.600 -0.166 0.000 0.938 242 K CA -0.555 55.615 56.287 -0.195 0.000 0.796 242 K CB 1.521 33.858 32.500 -0.271 0.000 1.161 242 K HN 0.420 nan 8.250 nan 0.000 0.425 243 E N 0.000 120.162 120.200 -0.063 0.000 2.725 243 E HA 0.000 4.351 4.350 0.001 0.000 0.291 243 E CA 0.000 56.370 56.400 -0.051 0.000 0.976 243 E CB 0.000 29.711 29.700 0.019 0.000 0.812 243 E HN 0.000 nan 8.360 nan 0.000 0.440