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 2ipr_1_A DATA FIRST_RESID 132 DATA SEQUENCE VEDPKDFPSE LLSFLSHAVF SNRTLACFAI YTTKEKAALL YKKIMEKYSV DATA SEQUENCE TFISRHNSYN HNILFFLTPH RHRVSAINNY AQKLCTFSFL ICKGVNKEYL DATA SEQUENCE MYSALTRDPF SVIEESLPGG LKEHDFN 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 132 V HA 0.000 nan 4.120 nan 0.000 0.244 132 V C 0.000 176.079 176.094 -0.024 0.000 1.182 132 V CA 0.000 62.291 62.300 -0.014 0.000 1.235 132 V CB 0.000 31.812 31.823 -0.018 0.000 1.184 133 E N 1.058 121.232 120.200 -0.044 0.000 2.415 133 E HA 0.218 4.568 4.350 -0.000 0.000 0.262 133 E C -0.635 175.887 176.600 -0.130 0.000 1.038 133 E CA -0.266 56.091 56.400 -0.071 0.000 0.921 133 E CB 0.382 30.039 29.700 -0.072 0.000 0.950 133 E HN 0.693 nan 8.360 nan 0.000 0.438 134 D N 3.152 123.438 120.400 -0.190 0.000 2.419 134 D HA 0.074 4.714 4.640 -0.000 0.000 0.236 134 D C -2.071 173.902 176.300 -0.545 0.000 1.165 134 D CA -1.223 52.507 54.000 -0.451 0.000 0.882 134 D CB 0.127 40.655 40.800 -0.453 0.000 1.201 134 D HN 0.348 nan 8.370 nan 0.000 0.443 135 P HA -0.003 nan 4.420 nan 0.000 0.265 135 P C 0.199 177.258 177.300 -0.402 0.000 1.187 135 P CA 0.229 62.974 63.100 -0.591 0.000 0.766 135 P CB 0.495 31.713 31.700 -0.804 0.000 0.820 136 K N 0.649 120.948 120.400 -0.168 0.000 2.361 136 K HA 0.144 4.464 4.320 -0.000 0.000 0.194 136 K C 0.370 176.980 176.600 0.018 0.000 1.032 136 K CA 0.308 56.555 56.287 -0.066 0.000 1.048 136 K CB 0.317 32.791 32.500 -0.042 0.000 0.842 136 K HN 0.458 nan 8.250 nan 0.000 0.526 137 D N -1.332 119.103 120.400 0.059 0.000 2.692 137 D HA 0.202 4.842 4.640 -0.000 0.000 0.290 137 D C -1.108 175.341 176.300 0.248 0.000 1.281 137 D CA -0.825 53.276 54.000 0.168 0.000 0.804 137 D CB 0.665 41.550 40.800 0.143 0.000 1.331 137 D HN -0.253 nan 8.370 nan 0.000 0.432 138 F N 0.826 120.911 119.950 0.225 0.000 2.539 138 F HA 0.239 4.766 4.527 -0.000 0.000 0.340 138 F C -1.211 174.621 175.800 0.053 0.000 1.185 138 F CA -0.379 57.675 58.000 0.090 0.000 1.333 138 F CB 0.019 39.018 39.000 -0.001 0.000 1.152 138 F HN 0.065 nan 8.300 nan 0.000 0.602 139 P HA -0.009 nan 4.420 nan 0.000 0.268 139 P C 0.316 177.694 177.300 0.129 0.000 1.208 139 P CA 0.128 63.314 63.100 0.145 0.000 0.777 139 P CB 0.531 32.436 31.700 0.343 0.000 0.875 140 S N 0.833 116.570 115.700 0.062 0.000 2.419 140 S HA -0.223 4.247 4.470 -0.000 0.000 0.235 140 S C 1.343 175.954 174.600 0.018 0.000 1.019 140 S CA 1.328 59.542 58.200 0.024 0.000 0.982 140 S CB -0.951 62.245 63.200 -0.006 0.000 0.789 140 S HN 0.424 nan 8.310 nan 0.000 0.490 141 E N 1.353 121.615 120.200 0.104 0.000 2.204 141 E HA 0.076 4.426 4.350 -0.000 0.000 0.195 141 E C 1.643 178.196 176.600 -0.078 0.000 0.990 141 E CA 0.943 57.398 56.400 0.092 0.000 0.821 141 E CB -0.294 29.599 29.700 0.321 0.000 0.750 141 E HN 0.580 nan 8.360 nan 0.000 0.477 142 L N -0.390 120.782 121.223 -0.085 0.000 2.664 142 L HA 0.177 4.517 4.340 -0.000 0.000 0.233 142 L C 1.583 178.266 176.870 -0.311 0.000 1.113 142 L CA -0.083 54.629 54.840 -0.212 0.000 0.896 142 L CB 0.080 42.078 42.059 -0.101 0.000 1.163 142 L HN 0.107 nan 8.230 nan 0.000 0.497 143 L N 0.179 121.293 121.223 -0.182 0.000 2.131 143 L HA -0.179 4.160 4.340 -0.000 0.000 0.210 143 L C 2.692 179.524 176.870 -0.062 0.000 1.092 143 L CA 1.668 56.494 54.840 -0.024 0.000 0.759 143 L CB -0.516 41.551 42.059 0.013 0.000 0.903 143 L HN 0.395 nan 8.230 nan 0.000 0.435 144 S N -0.740 114.764 115.700 -0.327 0.000 2.555 144 S HA -0.051 4.419 4.470 -0.000 0.000 0.230 144 S C 1.389 175.877 174.600 -0.186 0.000 0.978 144 S CA 0.397 58.440 58.200 -0.262 0.000 0.934 144 S CB -0.381 62.636 63.200 -0.305 0.000 0.766 144 S HN 0.319 nan 8.310 nan 0.000 0.533 145 F N 1.402 121.290 119.950 -0.104 0.000 2.749 145 F HA 0.524 5.051 4.527 -0.000 0.000 0.300 145 F C 0.705 176.363 175.800 -0.237 0.000 1.103 145 F CA -1.139 56.763 58.000 -0.162 0.000 1.342 145 F CB -0.410 38.483 39.000 -0.178 0.000 1.098 145 F HN 0.138 nan 8.300 nan 0.000 0.586 146 L N -0.685 120.433 121.223 -0.176 0.000 2.334 146 L HA 0.429 4.769 4.340 -0.000 0.000 0.272 146 L C 0.556 177.102 176.870 -0.541 0.000 1.020 146 L CA -0.928 53.674 54.840 -0.397 0.000 0.812 146 L CB 1.658 43.398 42.059 -0.532 0.000 1.264 146 L HN -0.222 nan 8.230 nan 0.000 0.439 147 S N -0.053 115.378 115.700 -0.449 0.000 2.489 147 S HA 0.206 4.676 4.470 -0.000 0.000 0.277 147 S C 0.609 174.933 174.600 -0.461 0.000 1.230 147 S CA -0.520 57.451 58.200 -0.382 0.000 1.053 147 S CB 0.213 63.286 63.200 -0.211 0.000 0.955 147 S HN 0.551 nan 8.310 nan 0.000 0.488 148 H N 3.338 122.388 119.070 -0.032 0.000 2.539 148 H HA 0.264 4.820 4.556 -0.000 0.000 0.269 148 H C 0.897 176.225 175.328 0.001 0.000 0.980 148 H CA 0.426 56.469 56.048 -0.008 0.000 1.152 148 H CB -0.023 29.743 29.762 0.007 0.000 1.407 148 H HN 0.615 nan 8.280 nan 0.000 0.564 149 A N 2.142 124.988 122.820 0.044 0.000 3.078 149 A HA 0.258 4.578 4.320 -0.000 0.000 0.279 149 A C 1.694 179.274 177.584 -0.008 0.000 1.594 149 A CA -0.230 51.842 52.037 0.058 0.000 1.301 149 A CB -0.857 18.176 19.000 0.055 0.000 1.162 149 A HN 0.233 nan 8.150 nan 0.000 0.585 150 V N -2.203 117.643 119.914 -0.113 0.000 3.141 150 V HA -0.017 4.103 4.120 -0.000 0.000 0.265 150 V C 1.131 176.962 176.094 -0.438 0.000 1.126 150 V CA 1.332 63.449 62.300 -0.305 0.000 1.141 150 V CB -1.156 30.410 31.823 -0.428 0.000 0.743 150 V HN 0.563 nan 8.190 nan 0.000 0.492 151 F N 0.849 120.833 119.950 0.057 0.000 2.664 151 F HA 0.457 4.984 4.527 -0.000 0.000 0.303 151 F C 1.596 177.423 175.800 0.044 0.000 1.092 151 F CA -0.026 58.004 58.000 0.050 0.000 1.305 151 F CB -0.253 38.773 39.000 0.044 0.000 1.054 151 F HN 0.121 nan 8.300 nan 0.000 0.565 152 S N 0.739 116.522 115.700 0.139 0.000 2.573 152 S HA 0.000 4.470 4.470 -0.000 0.000 0.277 152 S C 1.387 176.041 174.600 0.090 0.000 1.346 152 S CA -0.388 57.873 58.200 0.102 0.000 1.034 152 S CB 0.415 63.650 63.200 0.058 0.000 0.879 152 S HN 0.273 nan 8.310 nan 0.000 0.528 153 N N 2.046 120.792 118.700 0.076 0.000 2.467 153 N HA -0.003 4.737 4.740 -0.000 0.000 0.184 153 N C 0.502 176.043 175.510 0.052 0.000 1.106 153 N CA 0.153 53.242 53.050 0.066 0.000 0.892 153 N CB -0.295 38.225 38.487 0.055 0.000 0.969 153 N HN 0.556 nan 8.380 nan 0.000 0.454 154 R N 1.883 122.409 120.500 0.043 0.000 2.570 154 R HA 0.031 4.371 4.340 -0.000 0.000 0.277 154 R C -0.026 176.298 176.300 0.040 0.000 1.039 154 R CA 0.193 56.310 56.100 0.028 0.000 1.065 154 R CB 0.377 30.683 30.300 0.010 0.000 0.964 154 R HN 0.036 nan 8.270 nan 0.000 0.428 155 T N 2.211 116.787 114.554 0.036 0.000 2.902 155 T HA 0.557 4.907 4.350 -0.000 0.000 0.283 155 T C 0.110 174.824 174.700 0.022 0.000 1.009 155 T CA -0.898 61.240 62.100 0.062 0.000 1.051 155 T CB 1.139 70.038 68.868 0.052 0.000 0.999 155 T HN 0.401 nan 8.240 nan 0.000 0.474 156 L N 0.814 122.063 121.223 0.044 0.000 2.277 156 L HA 0.778 5.118 4.340 -0.000 0.000 0.254 156 L C 0.351 177.143 176.870 -0.130 0.000 1.044 156 L CA -1.561 53.185 54.840 -0.157 0.000 0.842 156 L CB 2.078 43.874 42.059 -0.438 0.000 1.422 156 L HN 0.853 nan 8.230 nan 0.000 0.422 157 A N 0.095 122.741 122.820 -0.291 0.000 2.594 157 A HA 0.434 4.753 4.320 -0.000 0.000 0.292 157 A C -0.552 176.838 177.584 -0.324 0.000 1.026 157 A CA -0.182 51.778 52.037 -0.128 0.000 0.983 157 A CB 0.161 19.152 19.000 -0.015 0.000 1.233 157 A HN 0.548 nan 8.150 nan 0.000 0.519 158 C N -0.250 118.528 119.300 -0.869 0.000 2.642 158 C HA 0.826 5.286 4.460 -0.000 0.000 0.344 158 C C -1.884 172.305 174.990 -1.334 0.000 1.110 158 C CA -0.844 57.671 59.018 -0.837 0.000 1.298 158 C CB -0.027 27.399 27.740 -0.523 0.000 1.827 158 C HN 0.374 nan 8.230 nan 0.000 0.467 159 F N 3.569 123.010 119.950 -0.848 0.000 2.626 159 F HA 0.843 5.370 4.527 -0.000 0.000 0.311 159 F C 0.291 175.534 175.800 -0.929 0.000 1.088 159 F CA -0.345 57.128 58.000 -0.879 0.000 0.949 159 F CB 1.864 40.239 39.000 -1.043 0.000 1.322 159 F HN 0.817 nan 8.300 nan 0.000 0.461 160 A N 1.611 124.264 122.820 -0.279 0.000 2.498 160 A HA 0.929 5.249 4.320 -0.000 0.000 0.298 160 A C -1.493 176.319 177.584 0.380 0.000 1.075 160 A CA -0.637 51.410 52.037 0.018 0.000 0.714 160 A CB 1.413 20.394 19.000 -0.032 0.000 1.299 160 A HN 0.699 nan 8.150 nan 0.000 0.407 161 I N 1.448 122.330 120.570 0.521 0.000 2.533 161 I HA 0.285 4.455 4.170 -0.000 0.000 0.290 161 I C -1.601 174.726 176.117 0.350 0.000 1.056 161 I CA -0.561 61.006 61.300 0.445 0.000 1.057 161 I CB 2.014 40.218 38.000 0.340 0.000 1.240 161 I HN 0.678 nan 8.210 nan 0.000 0.423 162 Y N 5.639 125.862 120.300 -0.127 0.000 2.331 162 Y HA 0.671 5.221 4.550 -0.000 0.000 0.338 162 Y C -0.047 175.647 175.900 -0.343 0.000 0.976 162 Y CA -0.521 57.432 58.100 -0.246 0.000 1.137 162 Y CB 1.406 39.481 38.460 -0.643 0.000 1.172 162 Y HN 0.641 nan 8.280 nan 0.000 0.478 163 T N 2.462 116.845 114.554 -0.286 0.000 2.665 163 T HA 0.397 4.746 4.350 -0.000 0.000 0.303 163 T C -0.752 173.603 174.700 -0.575 0.000 1.334 163 T CA -0.164 61.333 62.100 -1.005 0.000 1.011 163 T CB 0.604 69.119 68.868 -0.588 0.000 1.573 163 T HN 0.625 nan 8.240 nan 0.000 0.492 164 T N 0.461 114.703 114.554 -0.519 0.000 2.813 164 T HA 0.271 4.621 4.350 -0.000 0.000 0.297 164 T C 1.465 176.228 174.700 0.105 0.000 1.036 164 T CA 0.183 62.288 62.100 0.009 0.000 1.044 164 T CB 0.607 69.529 68.868 0.090 0.000 0.993 164 T HN 0.859 nan 8.240 nan 0.000 0.535 165 K N 0.764 121.290 120.400 0.210 0.000 2.097 165 K HA -0.179 4.140 4.320 -0.000 0.000 0.206 165 K C 1.726 178.394 176.600 0.114 0.000 1.049 165 K CA 1.601 57.979 56.287 0.153 0.000 0.933 165 K CB -0.268 32.316 32.500 0.140 0.000 0.717 165 K HN 0.632 nan 8.250 nan 0.000 0.442 166 E N 1.356 121.638 120.200 0.137 0.000 2.072 166 E HA -0.096 4.254 4.350 -0.000 0.000 0.191 166 E C 1.881 178.562 176.600 0.134 0.000 0.985 166 E CA 1.503 57.991 56.400 0.146 0.000 0.801 166 E CB 0.023 29.847 29.700 0.208 0.000 0.750 166 E HN 0.356 nan 8.360 nan 0.000 0.452 167 K N 0.235 120.684 120.400 0.082 0.000 2.057 167 K HA -0.002 4.317 4.320 -0.000 0.000 0.206 167 K C 2.178 178.768 176.600 -0.016 0.000 1.050 167 K CA 1.035 57.294 56.287 -0.045 0.000 0.935 167 K CB -0.142 32.187 32.500 -0.286 0.000 0.715 167 K HN 0.101 nan 8.250 nan 0.000 0.439 168 A N 1.633 124.463 122.820 0.015 0.000 1.933 168 A HA -0.131 4.189 4.320 -0.000 0.000 0.218 168 A C 2.380 180.026 177.584 0.103 0.000 1.175 168 A CA 1.853 53.934 52.037 0.074 0.000 0.628 168 A CB -0.684 18.386 19.000 0.116 0.000 0.814 168 A HN 0.329 nan 8.150 nan 0.000 0.444 169 A N -0.317 122.550 122.820 0.078 0.000 1.902 169 A HA -0.029 4.290 4.320 -0.000 0.000 0.217 169 A C 2.177 179.821 177.584 0.100 0.000 1.181 169 A CA 1.499 53.574 52.037 0.063 0.000 0.623 169 A CB -0.550 18.473 19.000 0.037 0.000 0.818 169 A HN 0.475 nan 8.150 nan 0.000 0.443 170 L N -0.975 120.298 121.223 0.083 0.000 2.027 170 L HA -0.113 4.227 4.340 -0.000 0.000 0.206 170 L C 2.529 179.441 176.870 0.070 0.000 1.074 170 L CA 0.944 55.827 54.840 0.072 0.000 0.745 170 L CB -0.459 41.633 42.059 0.056 0.000 0.898 170 L HN 0.344 nan 8.230 nan 0.000 0.433 171 L N -1.520 119.738 121.223 0.058 0.000 2.201 171 L HA -0.252 4.088 4.340 -0.000 0.000 0.212 171 L C 2.563 179.465 176.870 0.054 0.000 1.105 171 L CA 0.984 55.847 54.840 0.038 0.000 0.775 171 L CB -0.471 41.600 42.059 0.019 0.000 0.913 171 L HN 0.228 nan 8.230 nan 0.000 0.440 172 Y N 1.101 121.390 120.300 -0.018 0.000 2.114 172 Y HA -0.392 4.158 4.550 -0.000 0.000 0.282 172 Y C 2.682 178.551 175.900 -0.051 0.000 1.165 172 Y CA 2.290 60.372 58.100 -0.030 0.000 1.148 172 Y CB -0.045 38.414 38.460 -0.001 0.000 0.972 172 Y HN 0.031 nan 8.280 nan 0.000 0.504 173 K N -0.068 120.386 120.400 0.091 0.000 2.062 173 K HA -0.127 4.193 4.320 -0.000 0.000 0.205 173 K C 2.049 178.614 176.600 -0.059 0.000 1.051 173 K CA 1.284 57.568 56.287 -0.005 0.000 0.941 173 K CB 0.002 32.544 32.500 0.070 0.000 0.719 173 K HN 0.063 nan 8.250 nan 0.000 0.440 174 K N 0.785 121.176 120.400 -0.014 0.000 2.057 174 K HA -0.057 4.262 4.320 -0.000 0.000 0.206 174 K C 2.074 178.667 176.600 -0.011 0.000 1.050 174 K CA 0.876 57.174 56.287 0.018 0.000 0.935 174 K CB -0.202 32.341 32.500 0.071 0.000 0.715 174 K HN 0.241 nan 8.250 nan 0.000 0.439 175 I N 1.389 121.917 120.570 -0.070 0.000 2.252 175 I HA -0.213 3.957 4.170 -0.000 0.000 0.245 175 I C 2.529 178.486 176.117 -0.266 0.000 1.102 175 I CA 0.952 62.135 61.300 -0.194 0.000 1.385 175 I CB -0.737 36.977 38.000 -0.475 0.000 1.064 175 I HN 0.215 nan 8.210 nan 0.000 0.414 176 M N 0.860 120.281 119.600 -0.297 0.000 2.106 176 M HA -0.282 4.197 4.480 -0.000 0.000 0.259 176 M C 2.085 178.278 176.300 -0.179 0.000 1.068 176 M CA 2.035 57.176 55.300 -0.266 0.000 1.100 176 M CB -0.076 32.327 32.600 -0.329 0.000 1.351 176 M HN 0.207 nan 8.290 nan 0.000 0.404 177 E N -0.200 119.899 120.200 -0.169 0.000 2.033 177 E HA -0.208 4.142 4.350 -0.000 0.000 0.189 177 E C 1.964 178.429 176.600 -0.225 0.000 0.979 177 E CA 1.200 57.511 56.400 -0.148 0.000 0.802 177 E CB -0.136 29.500 29.700 -0.107 0.000 0.763 177 E HN 0.322 nan 8.360 nan 0.000 0.449 178 K N 0.618 120.801 120.400 -0.361 0.000 2.032 178 K HA -0.171 4.149 4.320 -0.000 0.000 0.209 178 K C 1.082 177.216 176.600 -0.776 0.000 1.048 178 K CA 1.524 57.389 56.287 -0.702 0.000 0.927 178 K CB -0.230 31.497 32.500 -1.287 0.000 0.712 178 K HN 0.149 nan 8.250 nan 0.000 0.441 179 Y N 0.087 120.207 120.300 -0.301 0.000 2.485 179 Y HA 0.318 4.868 4.550 -0.000 0.000 0.260 179 Y C 0.409 176.273 175.900 -0.060 0.000 1.173 179 Y CA 0.178 58.152 58.100 -0.209 0.000 1.252 179 Y CB 0.159 38.439 38.460 -0.299 0.000 1.123 179 Y HN 0.041 nan 8.280 nan 0.000 0.524 180 S N 0.870 116.568 115.700 -0.004 0.000 3.559 180 S HA -0.163 4.307 4.470 -0.000 0.000 0.369 180 S C 0.197 174.838 174.600 0.067 0.000 0.987 180 S CA 0.180 58.395 58.200 0.026 0.000 1.187 180 S CB -1.739 61.497 63.200 0.059 0.000 0.914 180 S HN 0.420 nan 8.310 nan 0.000 0.480 181 V N 1.166 121.104 119.914 0.041 0.000 2.872 181 V HA 0.431 4.551 4.120 -0.000 0.000 0.307 181 V C 1.704 177.849 176.094 0.085 0.000 1.072 181 V CA 0.744 63.097 62.300 0.088 0.000 1.148 181 V CB 0.765 32.614 31.823 0.043 0.000 0.954 181 V HN 0.833 nan 8.190 nan 0.000 0.490 182 T N 0.450 115.084 114.554 0.132 0.000 3.067 182 T HA 0.223 4.573 4.350 -0.000 0.000 0.261 182 T C 0.036 174.871 174.700 0.226 0.000 1.110 182 T CA 0.734 62.913 62.100 0.132 0.000 1.113 182 T CB -0.300 68.629 68.868 0.101 0.000 0.917 182 T HN 0.979 nan 8.240 nan 0.000 0.499 183 F N -0.111 119.893 119.950 0.090 0.000 2.654 183 F HA 0.679 5.206 4.527 -0.000 0.000 0.314 183 F C -2.129 173.787 175.800 0.193 0.000 1.116 183 F CA -2.009 56.066 58.000 0.126 0.000 1.017 183 F CB 1.646 40.733 39.000 0.145 0.000 1.285 183 F HN 0.089 nan 8.300 nan 0.000 0.448 184 I N 4.405 124.529 120.570 -0.743 0.000 2.752 184 I HA 0.728 4.897 4.170 -0.000 0.000 0.295 184 I C -1.616 174.240 176.117 -0.436 0.000 1.219 184 I CA -0.195 60.875 61.300 -0.384 0.000 1.030 184 I CB 2.137 39.952 38.000 -0.309 0.000 1.259 184 I HN 0.725 nan 8.210 nan 0.000 0.423 185 S N 6.245 122.030 115.700 0.142 0.000 2.549 185 S HA 0.691 5.160 4.470 -0.000 0.000 0.280 185 S C -0.948 173.885 174.600 0.389 0.000 1.109 185 S CA -0.908 57.463 58.200 0.286 0.000 0.905 185 S CB 2.156 65.663 63.200 0.511 0.000 1.081 185 S HN 0.815 nan 8.310 nan 0.000 0.477 186 R N 1.338 121.890 120.500 0.086 0.000 2.534 186 R HA 0.519 4.859 4.340 -0.000 0.000 0.301 186 R C -1.314 174.914 176.300 -0.121 0.000 0.961 186 R CA -0.458 55.706 56.100 0.108 0.000 0.871 186 R CB 0.932 31.223 30.300 -0.014 0.000 1.170 186 R HN 0.910 nan 8.270 nan 0.000 0.446 187 H N 2.373 121.544 119.070 0.167 0.000 2.717 187 H HA 0.255 4.811 4.556 -0.000 0.000 0.366 187 H C -0.600 174.836 175.328 0.180 0.000 1.132 187 H CA -1.136 54.999 56.048 0.146 0.000 1.180 187 H CB 1.861 31.699 29.762 0.126 0.000 1.678 187 H HN 0.509 nan 8.280 nan 0.000 0.537 188 N N 1.175 120.039 118.700 0.274 0.000 2.483 188 N HA 0.007 4.746 4.740 -0.000 0.000 0.264 188 N C -0.261 175.461 175.510 0.353 0.000 1.197 188 N CA 0.383 53.580 53.050 0.246 0.000 0.927 188 N CB 1.285 39.853 38.487 0.135 0.000 1.065 188 N HN 0.441 nan 8.380 nan 0.000 0.461 189 S N 2.933 118.866 115.700 0.387 0.000 2.673 189 S HA 0.226 4.696 4.470 -0.000 0.000 0.256 189 S C -1.152 173.752 174.600 0.506 0.000 1.141 189 S CA -0.509 58.004 58.200 0.521 0.000 1.109 189 S CB -0.324 63.239 63.200 0.606 0.000 1.101 189 S HN 0.536 nan 8.310 nan 0.000 0.471 190 Y N 3.693 124.109 120.300 0.194 0.000 3.078 190 Y HA -0.273 4.276 4.550 -0.000 0.000 0.202 190 Y C 0.890 176.829 175.900 0.066 0.000 1.322 190 Y CA 0.899 59.075 58.100 0.127 0.000 1.118 190 Y CB -2.160 36.415 38.460 0.191 0.000 1.343 190 Y HN 0.915 nan 8.280 nan 0.000 0.499 191 N N -2.231 116.521 118.700 0.088 0.000 2.732 191 N HA -0.263 4.477 4.740 -0.000 0.000 0.250 191 N C 0.078 175.474 175.510 -0.190 0.000 1.097 191 N CA 1.891 54.909 53.050 -0.053 0.000 0.812 191 N CB -1.172 37.222 38.487 -0.155 0.000 1.148 191 N HN 0.852 nan 8.380 nan 0.000 0.572 192 H N -0.380 118.867 119.070 0.296 0.000 3.379 192 H HA 0.572 5.128 4.556 -0.000 0.000 0.298 192 H C -0.004 175.545 175.328 0.368 0.000 1.672 192 H CA -0.741 55.496 56.048 0.316 0.000 1.446 192 H CB 1.147 31.114 29.762 0.342 0.000 1.710 192 H HN -0.003 nan 8.280 nan 0.000 0.791 193 N N -0.132 118.888 118.700 0.533 0.000 2.229 193 N HA 0.441 5.181 4.740 -0.000 0.000 0.298 193 N C -1.469 174.329 175.510 0.480 0.000 1.114 193 N CA -0.497 52.805 53.050 0.420 0.000 0.776 193 N CB 2.431 41.082 38.487 0.275 0.000 1.501 193 N HN 0.184 nan 8.380 nan 0.000 0.474 194 I N 2.211 123.026 120.570 0.408 0.000 2.433 194 I HA 0.351 4.521 4.170 -0.000 0.000 0.292 194 I C -0.657 175.731 176.117 0.450 0.000 1.001 194 I CA -0.637 60.889 61.300 0.377 0.000 1.119 194 I CB 1.704 39.832 38.000 0.213 0.000 1.289 194 I HN 0.255 nan 8.210 nan 0.000 0.438 195 L N 6.021 127.521 121.223 0.461 0.000 2.307 195 L HA 0.477 4.817 4.340 -0.000 0.000 0.282 195 L C -0.853 176.392 176.870 0.624 0.000 1.051 195 L CA -0.460 54.712 54.840 0.552 0.000 0.804 195 L CB 1.314 43.672 42.059 0.498 0.000 1.197 195 L HN 0.449 nan 8.230 nan 0.000 0.431 196 F N 4.783 125.048 119.950 0.525 0.000 2.529 196 F HA 0.711 5.238 4.527 -0.001 0.000 0.320 196 F C -1.050 175.063 175.800 0.522 0.000 1.118 196 F CA -0.833 57.404 58.000 0.395 0.000 0.915 196 F CB 1.343 40.587 39.000 0.407 0.000 1.161 196 F HN 0.295 nan 8.300 nan 0.000 0.445 197 F N 4.648 124.420 119.950 -0.295 0.000 2.654 197 F HA 0.734 5.260 4.527 -0.000 0.000 0.308 197 F C -2.307 173.395 175.800 -0.163 0.000 1.108 197 F CA -1.414 56.538 58.000 -0.080 0.000 0.957 197 F CB 1.255 40.266 39.000 0.018 0.000 1.309 197 F HN 0.321 nan 8.300 nan 0.000 0.446 198 L N 2.300 123.663 121.223 0.233 0.000 2.317 198 L HA 0.755 5.095 4.340 -0.000 0.000 0.281 198 L C -0.174 176.851 176.870 0.259 0.000 1.024 198 L CA -0.794 54.148 54.840 0.169 0.000 0.810 198 L CB 2.408 44.600 42.059 0.223 0.000 1.240 198 L HN 0.934 nan 8.230 nan 0.000 0.427 199 T N -1.945 112.753 114.554 0.241 0.000 2.885 199 T HA 0.443 4.793 4.350 -0.000 0.000 0.285 199 T C -1.990 172.800 174.700 0.151 0.000 1.019 199 T CA -1.848 60.417 62.100 0.275 0.000 1.010 199 T CB 2.026 71.155 68.868 0.435 0.000 1.022 199 T HN 0.381 nan 8.240 nan 0.000 0.466 200 P HA 0.060 nan 4.420 nan 0.000 0.225 200 P C -0.194 176.807 177.300 -0.498 0.000 1.156 200 P CA 0.844 63.868 63.100 -0.127 0.000 0.787 200 P CB 0.009 31.685 31.700 -0.040 0.000 0.802 201 H N -1.644 117.489 119.070 0.105 0.000 2.865 201 H HA 0.443 4.999 4.556 -0.000 0.000 0.372 201 H C 0.413 175.711 175.328 -0.051 0.000 1.173 201 H CA -0.795 55.253 56.048 0.001 0.000 1.147 201 H CB 1.473 31.211 29.762 -0.041 0.000 1.805 201 H HN -0.241 nan 8.280 nan 0.000 0.553 202 R N 1.409 121.891 120.500 -0.029 0.000 2.531 202 R HA 0.357 4.697 4.340 -0.000 0.000 0.273 202 R C -0.519 175.607 176.300 -0.290 0.000 1.070 202 R CA -0.461 55.620 56.100 -0.033 0.000 1.112 202 R CB 0.622 30.922 30.300 0.001 0.000 1.049 202 R HN 0.649 nan 8.270 nan 0.000 0.508 203 H N 0.983 120.176 119.070 0.206 0.000 2.961 203 H HA 0.274 4.830 4.556 -0.000 0.000 0.371 203 H C -0.307 175.120 175.328 0.165 0.000 1.190 203 H CA -0.933 55.193 56.048 0.130 0.000 1.138 203 H CB 1.855 31.588 29.762 -0.047 0.000 1.816 203 H HN 0.282 nan 8.280 nan 0.000 0.551 204 R N 0.703 121.326 120.500 0.206 0.000 2.543 204 R HA 0.072 4.411 4.340 -0.000 0.000 0.277 204 R C 1.125 177.499 176.300 0.123 0.000 1.074 204 R CA -0.231 55.962 56.100 0.155 0.000 1.076 204 R CB 1.072 31.436 30.300 0.107 0.000 0.993 204 R HN 0.315 nan 8.270 nan 0.000 0.459 205 V N 1.997 122.008 119.914 0.162 0.000 2.380 205 V HA -0.316 3.804 4.120 -0.000 0.000 0.251 205 V C 2.372 178.454 176.094 -0.019 0.000 1.063 205 V CA 2.477 64.835 62.300 0.098 0.000 1.055 205 V CB -0.593 31.288 31.823 0.097 0.000 0.657 205 V HN 0.966 nan 8.190 nan 0.000 0.455 206 S N 0.917 116.619 115.700 0.003 0.000 2.399 206 S HA -0.165 4.305 4.470 -0.000 0.000 0.231 206 S C 2.072 176.693 174.600 0.034 0.000 1.022 206 S CA 1.347 59.555 58.200 0.014 0.000 0.983 206 S CB -0.525 62.722 63.200 0.078 0.000 0.803 206 S HN 0.604 nan 8.310 nan 0.000 0.480 207 A N 2.280 125.120 122.820 0.034 0.000 1.898 207 A HA 0.098 4.418 4.320 -0.000 0.000 0.216 207 A C 2.242 179.837 177.584 0.018 0.000 1.181 207 A CA 1.393 53.462 52.037 0.055 0.000 0.620 207 A CB -0.635 18.421 19.000 0.093 0.000 0.819 207 A HN 0.509 nan 8.150 nan 0.000 0.442 208 I N 0.490 120.956 120.570 -0.172 0.000 2.252 208 I HA -0.198 3.972 4.170 -0.000 0.000 0.245 208 I C 2.235 178.344 176.117 -0.014 0.000 1.102 208 I CA 1.912 63.046 61.300 -0.276 0.000 1.385 208 I CB -1.781 35.778 38.000 -0.734 0.000 1.064 208 I HN 0.468 nan 8.210 nan 0.000 0.414 209 N N 1.640 120.325 118.700 -0.024 0.000 2.120 209 N HA -0.239 4.501 4.740 -0.000 0.000 0.188 209 N C 1.723 177.258 175.510 0.043 0.000 1.024 209 N CA 1.678 54.739 53.050 0.018 0.000 0.852 209 N CB -0.279 38.206 38.487 -0.005 0.000 1.003 209 N HN 0.311 nan 8.380 nan 0.000 0.424 210 N N -0.912 117.826 118.700 0.063 0.000 2.120 210 N HA -0.252 4.488 4.740 -0.000 0.000 0.188 210 N C 1.776 177.333 175.510 0.077 0.000 1.024 210 N CA 1.187 54.279 53.050 0.070 0.000 0.852 210 N CB -0.350 38.190 38.487 0.088 0.000 1.003 210 N HN 0.410 nan 8.380 nan 0.000 0.424 211 Y N 1.460 121.777 120.300 0.027 0.000 2.145 211 Y HA -0.136 4.414 4.550 -0.000 0.000 0.286 211 Y C 2.457 178.358 175.900 0.001 0.000 1.145 211 Y CA 2.103 60.218 58.100 0.025 0.000 1.148 211 Y CB -0.678 37.836 38.460 0.089 0.000 0.981 211 Y HN 0.174 nan 8.280 nan 0.000 0.507 212 A N 0.131 122.948 122.820 -0.006 0.000 1.898 212 A HA -0.181 4.138 4.320 -0.000 0.000 0.216 212 A C 2.092 179.576 177.584 -0.168 0.000 1.181 212 A CA 1.665 53.642 52.037 -0.100 0.000 0.620 212 A CB -0.619 18.405 19.000 0.040 0.000 0.819 212 A HN 0.567 nan 8.150 nan 0.000 0.442 213 Q N -0.047 119.689 119.800 -0.107 0.000 2.167 213 Q HA -0.112 4.227 4.340 -0.000 0.000 0.202 213 Q C 1.686 177.608 176.000 -0.130 0.000 0.970 213 Q CA 1.500 57.239 55.803 -0.107 0.000 0.855 213 Q CB -0.259 28.448 28.738 -0.052 0.000 0.911 213 Q HN 0.700 nan 8.270 nan 0.000 0.438 214 K N 0.209 120.522 120.400 -0.146 0.000 2.418 214 K HA 0.085 4.405 4.320 -0.000 0.000 0.195 214 K C 2.146 178.635 176.600 -0.184 0.000 1.035 214 K CA 0.019 56.223 56.287 -0.137 0.000 1.003 214 K CB 0.161 32.598 32.500 -0.104 0.000 0.793 214 K HN 0.107 nan 8.250 nan 0.000 0.494 215 L N 0.366 121.423 121.223 -0.276 0.000 1.994 215 L HA -0.168 4.171 4.340 -0.000 0.000 0.208 215 L C 0.928 177.711 176.870 -0.145 0.000 1.071 215 L CA 0.783 55.468 54.840 -0.258 0.000 0.745 215 L CB -0.149 41.717 42.059 -0.322 0.000 0.892 215 L HN 0.172 nan 8.230 nan 0.000 0.431 216 C N -1.952 117.252 119.300 -0.159 0.000 2.802 216 C HA 0.389 4.849 4.460 -0.000 0.000 0.307 216 C C 1.408 176.303 174.990 -0.158 0.000 1.222 216 C CA -0.368 58.580 59.018 -0.116 0.000 1.580 216 C CB 1.669 29.297 27.740 -0.187 0.000 2.119 216 C HN 0.472 nan 8.230 nan 0.000 0.479 217 T N -2.166 112.361 114.554 -0.045 0.000 2.990 217 T HA 0.224 4.574 4.350 -0.000 0.000 0.250 217 T C 0.230 174.902 174.700 -0.046 0.000 1.041 217 T CA 0.059 62.132 62.100 -0.045 0.000 1.010 217 T CB -0.206 68.675 68.868 0.021 0.000 1.003 217 T HN 0.628 nan 8.240 nan 0.000 0.499 218 F N 2.238 122.166 119.950 -0.036 0.000 2.389 218 F HA 0.723 5.251 4.527 0.000 0.000 0.337 218 F C 0.372 176.152 175.800 -0.034 0.000 1.112 218 F CA -1.152 56.834 58.000 -0.023 0.000 1.192 218 F CB 0.138 39.129 39.000 -0.016 0.000 1.185 218 F HN 0.141 nan 8.300 nan 0.000 0.552 219 S N 0.868 116.616 115.700 0.080 0.000 3.760 219 S HA -0.194 4.275 4.470 -0.000 0.000 0.734 219 S C -0.449 174.089 174.600 -0.104 0.000 1.581 219 S CA -0.071 58.143 58.200 0.023 0.000 1.575 219 S CB -1.059 62.165 63.200 0.041 0.000 0.391 219 S HN 1.153 nan 8.310 nan 0.000 0.901 220 F N 0.804 120.633 119.950 -0.202 0.000 2.440 220 F HA 0.781 5.308 4.527 -0.000 0.000 0.323 220 F C 0.052 175.712 175.800 -0.233 0.000 1.192 220 F CA -0.861 57.011 58.000 -0.214 0.000 1.252 220 F CB 0.518 39.362 39.000 -0.260 0.000 1.214 220 F HN 0.594 nan 8.300 nan 0.000 0.578 221 L N 3.811 124.864 121.223 -0.283 0.000 2.676 221 L HA 0.522 4.862 4.340 -0.000 0.000 0.262 221 L C -1.764 175.059 176.870 -0.078 0.000 0.932 221 L CA -0.339 54.300 54.840 -0.336 0.000 0.932 221 L CB 1.505 43.401 42.059 -0.271 0.000 1.355 221 L HN 0.766 nan 8.230 nan 0.000 0.421 222 I N 4.446 124.996 120.570 -0.033 0.000 2.436 222 I HA 0.437 4.606 4.170 -0.000 0.000 0.289 222 I C -0.854 175.364 176.117 0.169 0.000 1.010 222 I CA -0.594 60.748 61.300 0.070 0.000 1.098 222 I CB 1.912 39.941 38.000 0.048 0.000 1.266 222 I HN 0.559 nan 8.210 nan 0.000 0.434 223 C N 7.029 126.459 119.300 0.216 0.000 2.364 223 C HA 0.597 5.057 4.460 -0.000 0.000 0.324 223 C C -0.527 174.597 174.990 0.224 0.000 1.234 223 C CA -0.419 58.749 59.018 0.249 0.000 1.417 223 C CB 0.254 28.071 27.740 0.128 0.000 2.101 223 C HN 0.826 nan 8.230 nan 0.000 0.466 224 K N 3.660 124.197 120.400 0.228 0.000 2.435 224 K HA 0.614 4.934 4.320 -0.000 0.000 0.251 224 K C 0.184 176.755 176.600 -0.049 0.000 0.954 224 K CA -0.446 55.864 56.287 0.039 0.000 0.820 224 K CB 1.991 34.455 32.500 -0.059 0.000 1.292 224 K HN 0.825 nan 8.250 nan 0.000 0.436 225 G N 0.485 109.236 108.800 -0.080 0.000 2.527 225 G HA2 0.335 4.294 3.960 -0.000 0.000 0.248 225 G HA3 0.335 4.294 3.960 -0.000 0.000 0.248 225 G C -0.593 174.099 174.900 -0.347 0.000 1.231 225 G CA -0.398 44.553 45.100 -0.248 0.000 0.838 225 G HN 0.244 nan 8.290 nan 0.000 0.570 226 V N 2.549 122.200 119.914 -0.438 0.000 2.357 226 V HA 0.169 4.289 4.120 -0.000 0.000 0.284 226 V C 0.435 176.357 176.094 -0.287 0.000 1.018 226 V CA -0.853 61.243 62.300 -0.339 0.000 0.841 226 V CB 1.411 33.042 31.823 -0.320 0.000 0.991 226 V HN 0.740 nan 8.190 nan 0.000 0.437 227 N N 2.935 121.510 118.700 -0.209 0.000 2.290 227 N HA 0.031 4.771 4.740 -0.000 0.000 0.179 227 N C 0.511 175.932 175.510 -0.148 0.000 1.016 227 N CA 0.889 53.841 53.050 -0.162 0.000 0.871 227 N CB 0.247 38.664 38.487 -0.116 0.000 0.987 227 N HN 0.564 nan 8.380 nan 0.000 0.431 228 K N 1.448 121.766 120.400 -0.137 0.000 2.423 228 K HA 0.189 4.509 4.320 -0.000 0.000 0.234 228 K C 0.033 176.452 176.600 -0.302 0.000 1.051 228 K CA -0.126 56.041 56.287 -0.200 0.000 1.021 228 K CB 1.287 33.697 32.500 -0.150 0.000 1.474 228 K HN 0.003 nan 8.250 nan 0.000 0.474 229 E N 0.612 120.608 120.200 -0.341 0.000 2.017 229 E HA -0.237 4.113 4.350 -0.000 0.000 0.193 229 E C 1.426 177.780 176.600 -0.409 0.000 0.997 229 E CA 1.488 57.690 56.400 -0.330 0.000 0.804 229 E CB -0.199 29.159 29.700 -0.570 0.000 0.757 229 E HN 0.528 nan 8.360 nan 0.000 0.448 230 Y N 1.033 120.849 120.300 -0.807 0.000 2.242 230 Y HA -0.096 4.454 4.550 -0.000 0.000 0.291 230 Y C 1.782 177.423 175.900 -0.432 0.000 1.137 230 Y CA 1.216 58.977 58.100 -0.565 0.000 1.181 230 Y CB -0.127 38.044 38.460 -0.483 0.000 0.989 230 Y HN -0.035 nan 8.280 nan 0.000 0.527 231 L N -0.768 120.058 121.223 -0.662 0.000 2.046 231 L HA -0.243 4.096 4.340 -0.000 0.000 0.208 231 L C 2.492 178.695 176.870 -1.112 0.000 1.077 231 L CA 1.705 55.971 54.840 -0.957 0.000 0.747 231 L CB -0.572 40.781 42.059 -1.175 0.000 0.896 231 L HN 0.354 nan 8.230 nan 0.000 0.432 232 M N -0.664 118.403 119.600 -0.889 0.000 2.077 232 M HA -0.271 4.209 4.480 -0.000 0.000 0.261 232 M C 2.298 178.266 176.300 -0.554 0.000 1.070 232 M CA 1.890 56.890 55.300 -0.501 0.000 1.125 232 M CB -0.639 31.878 32.600 -0.138 0.000 1.339 232 M HN 0.166 nan 8.290 nan 0.000 0.409 233 Y N -0.195 119.599 120.300 -0.843 0.000 2.128 233 Y HA -0.215 4.335 4.550 -0.000 0.000 0.284 233 Y C 2.670 178.183 175.900 -0.645 0.000 1.154 233 Y CA 2.285 59.795 58.100 -0.983 0.000 1.149 233 Y CB -0.948 36.865 38.460 -1.078 0.000 0.976 233 Y HN 0.433 nan 8.280 nan 0.000 0.505 234 S N -0.008 115.230 115.700 -0.770 0.000 2.359 234 S HA -0.250 4.220 4.470 -0.000 0.000 0.224 234 S C 2.273 176.589 174.600 -0.473 0.000 1.035 234 S CA 1.522 59.306 58.200 -0.694 0.000 1.018 234 S CB -0.927 61.738 63.200 -0.892 0.000 0.876 234 S HN 0.656 nan 8.310 nan 0.000 0.448 235 A N 1.172 123.745 122.820 -0.412 0.000 1.933 235 A HA 0.065 4.385 4.320 -0.000 0.000 0.218 235 A C 2.128 179.616 177.584 -0.160 0.000 1.175 235 A CA 1.346 53.283 52.037 -0.167 0.000 0.628 235 A CB -0.762 18.239 19.000 0.001 0.000 0.814 235 A HN 0.590 nan 8.150 nan 0.000 0.444 236 L N 0.165 121.113 121.223 -0.458 0.000 2.549 236 L HA -0.087 4.252 4.340 -0.000 0.000 0.229 236 L C 2.333 179.092 176.870 -0.186 0.000 1.158 236 L CA 1.410 55.920 54.840 -0.550 0.000 0.842 236 L CB -0.341 41.032 42.059 -1.142 0.000 0.952 236 L HN 0.669 nan 8.230 nan 0.000 0.452 237 T N -4.016 110.398 114.554 -0.233 0.000 3.069 237 T HA 0.189 4.539 4.350 -0.000 0.000 0.252 237 T C 0.815 175.507 174.700 -0.014 0.000 1.053 237 T CA -0.337 61.702 62.100 -0.102 0.000 0.964 237 T CB 0.226 68.960 68.868 -0.225 0.000 1.005 237 T HN 0.137 nan 8.240 nan 0.000 0.532 238 R N 1.125 121.640 120.500 0.024 0.000 2.807 238 R HA 0.401 4.741 4.340 -0.000 0.000 0.276 238 R C -1.178 175.141 176.300 0.031 0.000 0.979 238 R CA -1.030 55.084 56.100 0.023 0.000 0.928 238 R CB 0.971 31.274 30.300 0.004 0.000 1.191 238 R HN 0.109 nan 8.270 nan 0.000 0.471 239 D N 3.173 123.548 120.400 -0.040 0.000 2.752 239 D HA -0.067 4.573 4.640 -0.000 0.000 0.225 239 D C -1.312 174.859 176.300 -0.216 0.000 1.104 239 D CA -0.408 53.513 54.000 -0.131 0.000 0.832 239 D CB 0.823 41.567 40.800 -0.093 0.000 1.161 239 D HN 0.284 nan 8.370 nan 0.000 0.505 240 P HA 0.117 nan 4.420 nan 0.000 0.262 240 P C -0.232 176.667 177.300 -0.668 0.000 1.304 240 P CA -0.142 62.560 63.100 -0.663 0.000 0.859 240 P CB -0.017 31.117 31.700 -0.943 0.000 1.310 241 F N 1.171 121.065 119.950 -0.095 0.000 2.378 241 F HA 0.484 5.010 4.527 -0.001 0.000 0.325 241 F C 1.210 177.001 175.800 -0.014 0.000 1.097 241 F CA -0.339 57.633 58.000 -0.047 0.000 1.079 241 F CB 1.228 40.200 39.000 -0.048 0.000 1.240 241 F HN -0.153 nan 8.300 nan 0.000 0.519 242 S N -0.551 115.291 115.700 0.237 0.000 2.550 242 S HA 0.639 5.109 4.470 -0.000 0.000 0.270 242 S C -1.443 173.252 174.600 0.159 0.000 1.145 242 S CA -1.080 57.208 58.200 0.147 0.000 0.852 242 S CB 1.174 64.410 63.200 0.061 0.000 1.119 242 S HN 0.370 nan 8.310 nan 0.000 0.465 243 V N 2.906 122.857 119.914 0.062 0.000 2.488 243 V HA 0.281 4.401 4.120 -0.000 0.000 0.277 243 V C 0.915 176.969 176.094 -0.065 0.000 1.046 243 V CA -0.197 62.049 62.300 -0.091 0.000 0.986 243 V CB 0.341 32.130 31.823 -0.057 0.000 0.989 243 V HN 0.925 nan 8.190 nan 0.000 0.475 244 I N 3.045 123.548 120.570 -0.110 0.000 2.512 244 I HA 0.145 4.315 4.170 -0.000 0.000 0.247 244 I C 0.897 176.944 176.117 -0.117 0.000 1.094 244 I CA 0.658 61.909 61.300 -0.082 0.000 1.427 244 I CB 0.321 38.281 38.000 -0.068 0.000 1.149 244 I HN 0.821 nan 8.210 nan 0.000 0.438 245 E N 1.310 121.401 120.200 -0.181 0.000 2.390 245 E HA 0.511 4.861 4.350 -0.000 0.000 0.280 245 E C -1.384 175.149 176.600 -0.111 0.000 0.992 245 E CA -0.901 55.389 56.400 -0.182 0.000 0.790 245 E CB 2.120 31.611 29.700 -0.349 0.000 1.248 245 E HN 0.247 nan 8.360 nan 0.000 0.447 246 E N 0.251 120.472 120.200 0.035 0.000 2.423 246 E HA 0.312 4.662 4.350 -0.000 0.000 0.280 246 E C -0.392 176.290 176.600 0.137 0.000 1.030 246 E CA -0.626 55.847 56.400 0.122 0.000 0.812 246 E CB 1.422 31.232 29.700 0.184 0.000 1.313 246 E HN 0.472 nan 8.360 nan 0.000 0.456 247 S N 0.851 116.539 115.700 -0.020 0.000 2.501 247 S HA 0.178 4.648 4.470 -0.000 0.000 0.220 247 S C 0.618 175.284 174.600 0.110 0.000 0.997 247 S CA -0.163 58.049 58.200 0.019 0.000 0.919 247 S CB -0.244 62.873 63.200 -0.138 0.000 0.778 247 S HN 0.411 nan 8.310 nan 0.000 0.523 248 L N 2.979 124.344 121.223 0.238 0.000 2.333 248 L HA 0.537 4.877 4.340 -0.000 0.000 0.280 248 L C -2.639 174.370 176.870 0.232 0.000 1.004 248 L CA -2.622 52.371 54.840 0.255 0.000 0.820 248 L CB 1.877 44.134 42.059 0.331 0.000 1.247 248 L HN -0.020 nan 8.230 nan 0.000 0.416 249 P HA 0.089 nan 4.420 nan 0.000 0.271 249 P C 0.781 178.160 177.300 0.132 0.000 1.216 249 P CA 0.414 63.592 63.100 0.129 0.000 0.771 249 P CB 1.196 32.949 31.700 0.089 0.000 0.864 250 G N 1.795 110.679 108.800 0.140 0.000 2.189 250 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.267 250 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.267 250 G C 0.683 175.676 174.900 0.155 0.000 0.975 250 G CA 0.453 45.632 45.100 0.133 0.000 0.644 250 G HN 1.011 nan 8.290 nan 0.000 0.537 251 G N -0.947 107.980 108.800 0.211 0.000 2.569 251 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.259 251 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.259 251 G C 0.062 174.845 174.900 -0.196 0.000 1.263 251 G CA 0.114 45.325 45.100 0.184 0.000 0.928 251 G HN 1.327 nan 8.290 nan 0.000 0.572 252 L N 0.687 121.605 121.223 -0.509 0.000 2.334 252 L HA 0.626 4.965 4.340 -0.000 0.000 0.275 252 L C 0.271 177.151 176.870 0.017 0.000 1.036 252 L CA -1.033 53.528 54.840 -0.464 0.000 0.807 252 L CB 1.669 43.239 42.059 -0.815 0.000 1.231 252 L HN 0.435 nan 8.230 nan 0.000 0.438 253 K N 1.254 121.643 120.400 -0.018 0.000 2.281 253 K HA 0.224 4.544 4.320 -0.000 0.000 0.242 253 K C 0.425 176.798 176.600 -0.379 0.000 0.971 253 K CA -0.670 55.588 56.287 -0.050 0.000 0.834 253 K CB 2.023 34.484 32.500 -0.064 0.000 1.181 253 K HN 0.546 nan 8.250 nan 0.000 0.435 254 E N 0.802 120.507 120.200 -0.825 0.000 2.118 254 E HA -0.206 4.144 4.350 -0.000 0.000 0.195 254 E C 0.410 176.553 176.600 -0.761 0.000 0.992 254 E CA 1.361 56.915 56.400 -1.411 0.000 0.804 254 E CB 0.162 29.137 29.700 -1.208 0.000 0.741 254 E HN 0.415 nan 8.360 nan 0.000 0.458 255 H N 0.039 118.957 119.070 -0.254 0.000 2.536 255 H HA 0.048 4.604 4.556 -0.000 0.000 0.276 255 H C 0.461 175.697 175.328 -0.153 0.000 1.019 255 H CA 0.372 56.329 56.048 -0.152 0.000 1.159 255 H CB 0.362 30.053 29.762 -0.117 0.000 1.373 255 H HN 0.231 nan 8.280 nan 0.000 0.584 256 D N -0.265 120.040 120.400 -0.158 0.000 2.347 256 D HA -0.046 4.594 4.640 -0.000 0.000 0.215 256 D C 1.054 177.054 176.300 -0.501 0.000 0.976 256 D CA 0.546 54.340 54.000 -0.342 0.000 0.884 256 D CB 0.016 40.490 40.800 -0.544 0.000 0.915 256 D HN 0.350 nan 8.370 nan 0.000 0.526 257 F N -0.199 119.679 119.950 -0.120 0.000 2.653 257 F HA 0.219 4.745 4.527 -0.000 0.000 0.288 257 F C 1.170 176.936 175.800 -0.057 0.000 1.121 257 F CA -0.023 57.927 58.000 -0.084 0.000 1.384 257 F CB 0.533 39.483 39.000 -0.083 0.000 1.115 257 F HN -0.250 nan 8.300 nan 0.000 0.599 258 N N 0.000 118.764 118.700 0.107 0.000 1.763 258 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 258 N CA 0.000 53.092 53.050 0.071 0.000 0.885 258 N CB 0.000 38.529 38.487 0.070 0.000 1.341 258 N HN 0.000 nan 8.380 nan 0.000 0.667