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 3f78_1_C DATA FIRST_RESID 128 DATA SEQUENCE GNVDLVFLFD GSMSLQPDEF QKILDFMKDV MKKLSNTSYQ FAAVQFSTSY DATA SEQUENCE KTEFDFSDYV KWKDPDALLK HVKHMLLLTN TFGAINYVAT EVFREELGAR DATA SEQUENCE PDATKVLIII TDGEATDSGN IDAAKDIIRY IIGIGKHFQT KESQETLHKF DATA SEQUENCE ASKPASEFVK ILDTFEKLKD LFTELQKKIY 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 128 G HA2 0.000 nan 3.960 nan 0.000 0.244 128 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 128 G C 0.000 174.800 174.900 -0.166 0.000 0.946 128 G CA 0.000 45.049 45.100 -0.085 0.000 0.502 129 N N 0.879 119.473 118.700 -0.177 0.000 2.520 129 N HA 0.494 5.231 4.740 -0.005 0.000 0.273 129 N C -0.489 174.816 175.510 -0.341 0.000 1.155 129 N CA 0.167 53.065 53.050 -0.254 0.000 0.967 129 N CB 2.246 40.624 38.487 -0.183 0.000 1.092 129 N HN -0.024 nan 8.380 nan 0.000 0.457 130 V N 1.828 121.428 119.914 -0.523 0.000 2.531 130 V HA 0.219 4.336 4.120 -0.005 0.000 0.301 130 V C -0.774 175.046 176.094 -0.457 0.000 1.034 130 V CA -0.850 61.141 62.300 -0.515 0.000 0.865 130 V CB 1.995 33.346 31.823 -0.787 0.000 0.995 130 V HN 0.463 nan 8.190 nan 0.000 0.424 131 D N 4.389 124.599 120.400 -0.317 0.000 2.427 131 D HA 0.509 5.146 4.640 -0.005 0.000 0.226 131 D C -0.614 175.706 176.300 0.033 0.000 1.076 131 D CA 0.079 53.859 54.000 -0.366 0.000 0.849 131 D CB 1.900 42.404 40.800 -0.493 0.000 1.052 131 D HN 0.414 nan 8.370 nan 0.000 0.515 132 L N 2.708 123.941 121.223 0.016 0.000 2.333 132 L HA 0.531 4.868 4.340 -0.005 0.000 0.280 132 L C -1.193 175.709 176.870 0.053 0.000 1.004 132 L CA -0.727 54.147 54.840 0.056 0.000 0.820 132 L CB 1.501 43.507 42.059 -0.087 0.000 1.247 132 L HN 0.022 nan 8.230 nan 0.000 0.416 133 V N 4.858 124.771 119.914 -0.002 0.000 2.435 133 V HA 0.387 4.504 4.120 -0.005 0.000 0.290 133 V C -0.461 175.568 176.094 -0.109 0.000 1.030 133 V CA -0.395 61.816 62.300 -0.149 0.000 0.881 133 V CB 1.401 33.095 31.823 -0.215 0.000 0.983 133 V HN 0.461 nan 8.190 nan 0.000 0.445 134 F N 5.221 125.250 119.950 0.130 0.000 2.411 134 F HA 0.544 5.033 4.527 -0.064 0.000 0.350 134 F C -0.060 175.895 175.800 0.258 0.000 1.114 134 F CA -0.550 57.579 58.000 0.214 0.000 1.135 134 F CB 1.184 40.298 39.000 0.190 0.000 1.120 134 F HN 0.273 nan 8.300 nan 0.000 0.495 135 L N 7.079 128.574 121.223 0.453 0.000 2.318 135 L HA 0.547 4.884 4.340 -0.005 0.000 0.277 135 L C -1.129 176.082 176.870 0.569 0.000 1.008 135 L CA -0.787 54.277 54.840 0.374 0.000 0.846 135 L CB 0.204 42.341 42.059 0.131 0.000 1.220 135 L HN 0.431 nan 8.230 nan 0.000 0.423 136 F N 1.616 121.822 119.950 0.427 0.000 2.507 136 F HA 0.573 5.174 4.527 0.123 0.000 0.325 136 F C -0.107 175.779 175.800 0.142 0.000 1.116 136 F CA -1.058 57.135 58.000 0.321 0.000 0.930 136 F CB 0.907 40.003 39.000 0.161 0.000 1.146 136 F HN 0.408 nan 8.300 nan 0.000 0.447 137 D N 2.428 122.829 120.400 0.001 0.000 2.417 137 D HA 0.216 4.853 4.640 -0.005 0.000 0.250 137 D C 0.557 176.798 176.300 -0.099 0.000 1.166 137 D CA 0.268 53.943 54.000 -0.540 0.000 0.881 137 D CB 1.682 42.379 40.800 -0.172 0.000 1.164 137 D HN 0.935 nan 8.370 nan 0.000 0.467 138 G N 2.265 110.943 108.800 -0.203 0.000 4.044 138 G HA2 0.135 4.092 3.960 -0.005 0.000 0.297 138 G HA3 0.135 4.092 3.960 -0.005 0.000 0.297 138 G C 0.474 175.438 174.900 0.107 0.000 1.101 138 G CA -0.119 45.029 45.100 0.081 0.000 0.884 138 G HN 0.491 nan 8.290 nan 0.000 0.538 139 S N -0.122 115.592 115.700 0.023 0.000 2.589 139 S HA 0.198 4.665 4.470 -0.005 0.000 0.265 139 S C 1.905 176.532 174.600 0.045 0.000 1.342 139 S CA 0.032 58.230 58.200 -0.005 0.000 1.005 139 S CB 0.859 64.039 63.200 -0.033 0.000 0.909 139 S HN 0.401 nan 8.310 nan 0.000 0.555 140 M N 0.738 120.303 119.600 -0.059 0.000 2.460 140 M HA -0.048 4.429 4.480 -0.005 0.000 0.263 140 M C 1.724 178.010 176.300 -0.022 0.000 1.071 140 M CA 1.677 56.915 55.300 -0.105 0.000 1.096 140 M CB -0.986 31.550 32.600 -0.106 0.000 1.408 140 M HN 0.737 nan 8.290 nan 0.000 0.463 141 S N 0.966 116.688 115.700 0.037 0.000 2.489 141 S HA 0.164 4.631 4.470 -0.005 0.000 0.228 141 S C 0.820 175.495 174.600 0.125 0.000 0.995 141 S CA -0.080 58.175 58.200 0.091 0.000 0.934 141 S CB -0.751 62.524 63.200 0.125 0.000 0.771 141 S HN 0.545 nan 8.310 nan 0.000 0.522 142 L N 2.946 124.260 121.223 0.151 0.000 2.360 142 L HA 0.238 4.575 4.340 -0.005 0.000 0.276 142 L C 0.439 177.376 176.870 0.111 0.000 1.121 142 L CA -0.497 54.418 54.840 0.126 0.000 0.845 142 L CB 0.531 42.683 42.059 0.155 0.000 1.143 142 L HN 0.213 nan 8.230 nan 0.000 0.452 143 Q N 4.480 124.274 119.800 -0.010 0.000 2.417 143 Q HA 0.105 4.442 4.340 -0.005 0.000 0.241 143 Q C -1.500 174.507 176.000 0.012 0.000 1.008 143 Q CA -1.708 54.090 55.803 -0.008 0.000 0.901 143 Q CB 0.323 29.032 28.738 -0.049 0.000 1.259 143 Q HN 0.321 nan 8.270 nan 0.000 0.489 144 P HA -0.218 nan 4.420 nan 0.000 0.216 144 P C 0.868 178.197 177.300 0.047 0.000 1.153 144 P CA 1.778 64.926 63.100 0.079 0.000 0.858 144 P CB 0.100 31.832 31.700 0.054 0.000 0.789 145 D N -0.186 120.206 120.400 -0.014 0.000 2.219 145 D HA -0.178 4.459 4.640 -0.005 0.000 0.205 145 D C 1.448 177.677 176.300 -0.119 0.000 0.970 145 D CA 1.072 55.047 54.000 -0.041 0.000 0.851 145 D CB -0.465 40.315 40.800 -0.033 0.000 0.943 145 D HN 0.256 nan 8.370 nan 0.000 0.488 146 E N -0.284 119.759 120.200 -0.262 0.000 2.047 146 E HA -0.105 4.242 4.350 -0.005 0.000 0.191 146 E C 1.926 178.302 176.600 -0.374 0.000 0.987 146 E CA 0.611 56.611 56.400 -0.668 0.000 0.799 146 E CB -0.331 28.602 29.700 -1.277 0.000 0.752 146 E HN 0.222 nan 8.360 nan 0.000 0.449 147 F N 2.170 121.915 119.950 -0.342 0.000 2.095 147 F HA -0.265 4.246 4.527 -0.027 0.000 0.298 147 F C 2.540 178.245 175.800 -0.157 0.000 1.104 147 F CA 1.818 59.659 58.000 -0.265 0.000 1.232 147 F CB -0.159 38.584 39.000 -0.428 0.000 0.987 147 F HN -0.065 nan 8.300 nan 0.000 0.475 148 Q N 0.869 120.630 119.800 -0.066 0.000 2.096 148 Q HA -0.210 4.127 4.340 -0.005 0.000 0.204 148 Q C 2.085 178.001 176.000 -0.140 0.000 0.982 148 Q CA 1.993 57.727 55.803 -0.114 0.000 0.850 148 Q CB -0.303 28.419 28.738 -0.027 0.000 0.901 148 Q HN 0.401 nan 8.270 nan 0.000 0.422 149 K N -0.419 119.929 120.400 -0.085 0.000 2.147 149 K HA -0.083 4.234 4.320 -0.005 0.000 0.205 149 K C 2.019 178.622 176.600 0.006 0.000 1.049 149 K CA 1.301 57.583 56.287 -0.008 0.000 0.936 149 K CB -0.147 32.396 32.500 0.072 0.000 0.722 149 K HN 0.291 nan 8.250 nan 0.000 0.446 150 I N 1.047 121.580 120.570 -0.063 0.000 2.202 150 I HA -0.293 3.874 4.170 -0.005 0.000 0.242 150 I C 2.109 178.077 176.117 -0.247 0.000 1.091 150 I CA 1.203 62.455 61.300 -0.080 0.000 1.368 150 I CB -0.266 37.661 38.000 -0.121 0.000 1.058 150 I HN 0.110 nan 8.210 nan 0.000 0.410 151 L N 0.251 121.209 121.223 -0.442 0.000 2.046 151 L HA -0.238 4.099 4.340 -0.005 0.000 0.208 151 L C 2.157 178.837 176.870 -0.317 0.000 1.077 151 L CA 1.276 55.823 54.840 -0.490 0.000 0.747 151 L CB -0.787 40.996 42.059 -0.461 0.000 0.896 151 L HN 0.257 nan 8.230 nan 0.000 0.432 152 D N -0.210 120.074 120.400 -0.193 0.000 2.144 152 D HA -0.211 4.427 4.640 -0.005 0.000 0.199 152 D C 1.881 178.115 176.300 -0.110 0.000 0.984 152 D CA 1.098 55.018 54.000 -0.133 0.000 0.834 152 D CB -0.265 40.495 40.800 -0.068 0.000 0.955 152 D HN 0.215 nan 8.370 nan 0.000 0.465 153 F N 1.221 121.065 119.950 -0.177 0.000 2.095 153 F HA -0.184 4.329 4.527 -0.024 0.000 0.298 153 F C 2.276 177.931 175.800 -0.240 0.000 1.104 153 F CA 1.395 59.314 58.000 -0.136 0.000 1.232 153 F CB -0.327 38.637 39.000 -0.061 0.000 0.987 153 F HN -0.154 nan 8.300 nan 0.000 0.475 154 M N 0.209 119.448 119.600 -0.601 0.000 2.117 154 M HA -0.228 4.249 4.480 -0.005 0.000 0.262 154 M C 2.123 177.927 176.300 -0.828 0.000 1.065 154 M CA 1.913 56.539 55.300 -1.123 0.000 1.114 154 M CB -0.504 31.357 32.600 -1.232 0.000 1.361 154 M HN 0.059 nan 8.290 nan 0.000 0.408 155 K N 0.103 120.191 120.400 -0.521 0.000 2.057 155 K HA -0.207 4.110 4.320 -0.005 0.000 0.207 155 K C 1.618 178.012 176.600 -0.345 0.000 1.049 155 K CA 1.750 57.819 56.287 -0.364 0.000 0.931 155 K CB -0.293 32.054 32.500 -0.256 0.000 0.714 155 K HN 0.254 nan 8.250 nan 0.000 0.440 156 D N 0.410 120.602 120.400 -0.348 0.000 2.117 156 D HA -0.131 4.506 4.640 -0.005 0.000 0.197 156 D C 1.726 177.786 176.300 -0.400 0.000 0.987 156 D CA 0.826 54.631 54.000 -0.325 0.000 0.829 156 D CB 0.159 40.812 40.800 -0.246 0.000 0.961 156 D HN -0.106 nan 8.370 nan 0.000 0.460 157 V N 0.402 120.056 119.914 -0.434 0.000 2.295 157 V HA -0.282 3.835 4.120 -0.005 0.000 0.246 157 V C 2.569 178.493 176.094 -0.284 0.000 1.049 157 V CA 1.786 63.943 62.300 -0.238 0.000 1.024 157 V CB -0.496 31.267 31.823 -0.100 0.000 0.648 157 V HN 0.338 nan 8.190 nan 0.000 0.447 158 M N -0.634 118.684 119.600 -0.471 0.000 2.108 158 M HA -0.234 4.243 4.480 -0.005 0.000 0.261 158 M C 2.293 178.446 176.300 -0.245 0.000 1.066 158 M CA 1.963 56.889 55.300 -0.624 0.000 1.107 158 M CB -0.516 31.755 32.600 -0.549 0.000 1.356 158 M HN 0.247 nan 8.290 nan 0.000 0.406 159 K N 0.175 120.436 120.400 -0.231 0.000 2.097 159 K HA -0.116 4.201 4.320 -0.005 0.000 0.205 159 K C 1.914 178.398 176.600 -0.194 0.000 1.050 159 K CA 1.135 57.322 56.287 -0.167 0.000 0.938 159 K CB -0.068 32.324 32.500 -0.181 0.000 0.718 159 K HN 0.289 nan 8.250 nan 0.000 0.442 160 K N 0.427 120.635 120.400 -0.321 0.000 2.217 160 K HA 0.003 4.320 4.320 -0.005 0.000 0.202 160 K C 0.962 177.401 176.600 -0.269 0.000 1.051 160 K CA 0.735 56.769 56.287 -0.422 0.000 0.952 160 K CB 0.215 32.139 32.500 -0.960 0.000 0.736 160 K HN 0.076 nan 8.250 nan 0.000 0.453 161 L N 1.496 122.621 121.223 -0.163 0.000 3.094 161 L HA 0.112 4.449 4.340 -0.005 0.000 0.254 161 L C -0.089 176.836 176.870 0.091 0.000 1.298 161 L CA -0.361 54.395 54.840 -0.140 0.000 1.050 161 L CB 0.753 42.643 42.059 -0.282 0.000 1.420 161 L HN -0.025 nan 8.230 nan 0.000 0.548 162 S N -0.109 115.649 115.700 0.097 0.000 4.087 162 S HA 0.337 4.804 4.470 -0.005 0.000 0.213 162 S C -0.085 174.625 174.600 0.183 0.000 1.415 162 S CA -0.692 57.636 58.200 0.213 0.000 0.893 162 S CB -0.743 62.531 63.200 0.123 0.000 1.529 162 S HN 0.612 nan 8.310 nan 0.000 0.457 163 N N -0.970 117.876 118.700 0.243 0.000 2.647 163 N HA 0.397 5.134 4.740 -0.005 0.000 0.266 163 N C 0.568 176.223 175.510 0.243 0.000 1.373 163 N CA -0.597 52.573 53.050 0.200 0.000 0.807 163 N CB 0.294 38.878 38.487 0.161 0.000 1.513 163 N HN 0.048 nan 8.380 nan 0.000 0.505 164 T N -3.096 111.559 114.554 0.168 0.000 2.977 164 T HA -0.090 4.257 4.350 -0.005 0.000 0.271 164 T C 1.231 175.994 174.700 0.105 0.000 1.105 164 T CA 1.236 63.418 62.100 0.136 0.000 1.116 164 T CB -0.627 68.292 68.868 0.085 0.000 0.878 164 T HN 0.415 nan 8.240 nan 0.000 0.509 165 S N 0.204 115.976 115.700 0.121 0.000 2.423 165 S HA 0.098 4.565 4.470 -0.005 0.000 0.231 165 S C 0.023 174.529 174.600 -0.158 0.000 1.014 165 S CA 0.421 58.620 58.200 -0.001 0.000 0.965 165 S CB -0.324 62.891 63.200 0.026 0.000 0.785 165 S HN 0.674 nan 8.310 nan 0.000 0.495 166 Y N 1.414 121.685 120.300 -0.047 0.000 2.341 166 Y HA 0.486 5.030 4.550 -0.010 0.000 0.337 166 Y C 0.433 176.173 175.900 -0.266 0.000 1.014 166 Y CA -0.784 57.174 58.100 -0.236 0.000 1.111 166 Y CB 0.929 39.252 38.460 -0.228 0.000 1.194 166 Y HN 0.032 nan 8.280 nan 0.000 0.462 167 Q N 2.802 122.373 119.800 -0.382 0.000 2.387 167 Q HA 0.590 4.927 4.340 -0.005 0.000 0.273 167 Q C -1.667 173.996 176.000 -0.560 0.000 1.089 167 Q CA -0.936 54.696 55.803 -0.285 0.000 0.824 167 Q CB 2.616 31.287 28.738 -0.111 0.000 1.367 167 Q HN 0.545 nan 8.270 nan 0.000 0.443 168 F N 0.148 120.034 119.950 -0.107 0.000 2.577 168 F HA 0.813 5.330 4.527 -0.018 0.000 0.318 168 F C -0.158 175.733 175.800 0.151 0.000 1.065 168 F CA -0.779 57.258 58.000 0.061 0.000 0.929 168 F CB 2.040 41.002 39.000 -0.062 0.000 1.237 168 F HN 0.582 nan 8.300 nan 0.000 0.468 169 A N 1.039 123.792 122.820 -0.113 0.000 2.527 169 A HA 0.990 5.307 4.320 -0.005 0.000 0.293 169 A C -1.721 175.472 177.584 -0.651 0.000 1.117 169 A CA -0.654 50.946 52.037 -0.728 0.000 0.723 169 A CB 1.605 19.889 19.000 -1.194 0.000 1.313 169 A HN 1.199 nan 8.150 nan 0.000 0.411 170 A N 0.111 122.357 122.820 -0.958 0.000 2.422 170 A HA 0.699 5.016 4.320 -0.005 0.000 0.302 170 A C -1.426 176.117 177.584 -0.069 0.000 1.041 170 A CA -0.434 51.434 52.037 -0.282 0.000 0.708 170 A CB 1.511 20.403 19.000 -0.179 0.000 1.257 170 A HN 1.445 nan 8.150 nan 0.000 0.414 171 V N 2.471 122.471 119.914 0.143 0.000 2.531 171 V HA 0.410 4.527 4.120 -0.005 0.000 0.301 171 V C -0.068 175.936 176.094 -0.151 0.000 1.034 171 V CA -0.489 61.848 62.300 0.062 0.000 0.865 171 V CB 1.606 33.486 31.823 0.097 0.000 0.995 171 V HN 0.988 nan 8.190 nan 0.000 0.424 172 Q N 4.121 123.672 119.800 -0.414 0.000 2.261 172 Q HA 0.629 4.966 4.340 -0.005 0.000 0.252 172 Q C -1.313 174.575 176.000 -0.187 0.000 0.915 172 Q CA -0.490 54.824 55.803 -0.816 0.000 0.915 172 Q CB 1.412 29.759 28.738 -0.652 0.000 1.204 172 Q HN 0.744 nan 8.270 nan 0.000 0.421 173 F N 0.917 120.706 119.950 -0.268 0.000 2.565 173 F HA 0.746 5.220 4.527 -0.088 0.000 0.313 173 F C -0.416 175.364 175.800 -0.034 0.000 1.091 173 F CA -0.624 57.346 58.000 -0.051 0.000 0.915 173 F CB 1.936 40.985 39.000 0.082 0.000 1.208 173 F HN 0.506 nan 8.300 nan 0.000 0.453 174 S N 1.326 116.997 115.700 -0.048 0.000 4.274 174 S HA 0.199 4.666 4.470 -0.005 0.000 0.171 174 S C 1.103 175.697 174.600 -0.010 0.000 1.154 174 S CA 0.660 58.786 58.200 -0.123 0.000 1.145 174 S CB 0.430 63.545 63.200 -0.142 0.000 1.986 174 S HN 0.773 nan 8.310 nan 0.000 0.795 175 T N 1.202 115.704 114.554 -0.087 0.000 2.851 175 T HA 0.261 4.608 4.350 -0.005 0.000 0.262 175 T C 1.000 175.526 174.700 -0.290 0.000 1.043 175 T CA 1.221 63.258 62.100 -0.104 0.000 1.140 175 T CB -0.188 68.618 68.868 -0.103 0.000 0.872 175 T HN 0.328 nan 8.240 nan 0.000 0.446 176 S N -0.882 114.557 115.700 -0.435 0.000 2.795 176 S HA 0.668 5.135 4.470 -0.005 0.000 0.308 176 S C -1.904 172.176 174.600 -0.868 0.000 1.098 176 S CA -0.893 56.745 58.200 -0.936 0.000 0.934 176 S CB 0.590 63.454 63.200 -0.561 0.000 1.300 176 S HN 0.241 nan 8.310 nan 0.000 0.566 177 Y N 0.718 120.871 120.300 -0.246 0.000 2.477 177 Y HA 0.671 5.201 4.550 -0.034 0.000 0.347 177 Y C -0.163 175.467 175.900 -0.450 0.000 0.981 177 Y CA -0.973 56.853 58.100 -0.455 0.000 1.033 177 Y CB 1.307 39.178 38.460 -0.981 0.000 1.245 177 Y HN 0.543 nan 8.280 nan 0.000 0.455 178 K N 1.126 121.417 120.400 -0.182 0.000 2.541 178 K HA 0.445 4.762 4.320 -0.005 0.000 0.250 178 K C -1.280 175.330 176.600 0.015 0.000 0.950 178 K CA -0.511 55.735 56.287 -0.067 0.000 0.805 178 K CB 1.425 33.911 32.500 -0.022 0.000 1.166 178 K HN 0.770 nan 8.250 nan 0.000 0.430 179 T N 4.081 118.709 114.554 0.122 0.000 2.769 179 T HA 0.038 4.385 4.350 -0.005 0.000 0.293 179 T C 0.918 175.668 174.700 0.083 0.000 0.931 179 T CA -0.179 61.985 62.100 0.107 0.000 1.139 179 T CB 0.784 69.719 68.868 0.112 0.000 0.881 179 T HN 0.518 nan 8.240 nan 0.000 0.532 180 E N 2.260 122.512 120.200 0.087 0.000 2.122 180 E HA 0.100 4.447 4.350 -0.005 0.000 0.190 180 E C 0.352 177.112 176.600 0.268 0.000 0.977 180 E CA 0.778 57.297 56.400 0.198 0.000 0.820 180 E CB 0.215 30.110 29.700 0.325 0.000 0.770 180 E HN 0.775 nan 8.360 nan 0.000 0.462 181 F N 0.137 120.134 119.950 0.079 0.000 2.678 181 F HA 0.430 5.002 4.527 0.074 0.000 0.308 181 F C -1.328 174.450 175.800 -0.036 0.000 1.118 181 F CA -1.633 56.375 58.000 0.014 0.000 0.959 181 F CB 0.999 40.021 39.000 0.036 0.000 1.305 181 F HN -0.276 nan 8.300 nan 0.000 0.443 182 D N 1.119 121.565 120.400 0.077 0.000 2.506 182 D HA 0.382 5.019 4.640 -0.005 0.000 0.254 182 D C 0.446 176.787 176.300 0.068 0.000 1.089 182 D CA -0.663 53.257 54.000 -0.133 0.000 1.050 182 D CB 0.506 41.235 40.800 -0.118 0.000 1.221 182 D HN 0.335 nan 8.370 nan 0.000 0.589 183 F N 0.075 120.092 119.950 0.112 0.000 2.126 183 F HA -0.148 4.398 4.527 0.030 0.000 0.299 183 F C 2.753 178.680 175.800 0.211 0.000 1.096 183 F CA 1.708 59.813 58.000 0.175 0.000 1.255 183 F CB -1.056 37.980 39.000 0.060 0.000 0.997 183 F HN 0.462 nan 8.300 nan 0.000 0.479 184 S N -0.449 115.428 115.700 0.295 0.000 2.382 184 S HA -0.178 4.289 4.470 -0.005 0.000 0.228 184 S C 1.709 176.385 174.600 0.125 0.000 1.027 184 S CA 1.420 59.729 58.200 0.183 0.000 0.991 184 S CB -0.620 62.646 63.200 0.110 0.000 0.823 184 S HN 0.328 nan 8.310 nan 0.000 0.469 185 D N 0.548 121.008 120.400 0.100 0.000 2.117 185 D HA -0.092 4.545 4.640 -0.005 0.000 0.197 185 D C 1.660 177.973 176.300 0.021 0.000 0.987 185 D CA 1.373 55.335 54.000 -0.062 0.000 0.829 185 D CB -0.634 40.120 40.800 -0.078 0.000 0.961 185 D HN 0.575 nan 8.370 nan 0.000 0.460 186 Y N 2.033 122.432 120.300 0.164 0.000 2.128 186 Y HA -0.253 4.295 4.550 -0.003 0.000 0.284 186 Y C 2.264 178.280 175.900 0.194 0.000 1.154 186 Y CA 1.261 59.483 58.100 0.202 0.000 1.149 186 Y CB -0.440 38.284 38.460 0.440 0.000 0.976 186 Y HN -0.216 nan 8.280 nan 0.000 0.505 187 V N 0.817 120.809 119.914 0.129 0.000 2.407 187 V HA -0.296 3.821 4.120 -0.005 0.000 0.248 187 V C 2.435 178.531 176.094 0.002 0.000 1.055 187 V CA 2.305 64.627 62.300 0.036 0.000 1.049 187 V CB -0.674 31.239 31.823 0.149 0.000 0.662 187 V HN 0.361 nan 8.190 nan 0.000 0.455 188 K N -1.586 118.845 120.400 0.052 0.000 2.057 188 K HA -0.190 4.127 4.320 -0.005 0.000 0.206 188 K C 1.947 178.709 176.600 0.269 0.000 1.050 188 K CA 1.876 58.238 56.287 0.125 0.000 0.935 188 K CB -0.104 32.447 32.500 0.086 0.000 0.715 188 K HN 0.485 nan 8.250 nan 0.000 0.439 189 W N 0.578 121.810 121.300 -0.113 0.000 2.699 189 W HA 0.201 4.861 4.660 -0.000 0.000 0.265 189 W C 0.171 176.564 176.519 -0.209 0.000 1.210 189 W CA -0.193 57.072 57.345 -0.133 0.000 1.414 189 W CB 0.314 29.706 29.460 -0.113 0.000 1.043 189 W HN -0.081 nan 8.180 nan 0.000 0.599 190 K N 1.322 121.631 120.400 -0.152 0.000 3.012 190 K HA -0.247 4.070 4.320 -0.005 0.000 0.259 190 K C -0.649 175.872 176.600 -0.132 0.000 0.989 190 K CA 1.433 57.514 56.287 -0.343 0.000 0.728 190 K CB -1.739 30.617 32.500 -0.241 0.000 1.260 190 K HN 0.231 nan 8.250 nan 0.000 0.480 191 D N -0.549 119.815 120.400 -0.059 0.000 2.363 191 D HA 0.255 4.892 4.640 -0.005 0.000 0.258 191 D C -1.911 174.360 176.300 -0.048 0.000 1.259 191 D CA -2.129 51.841 54.000 -0.050 0.000 0.921 191 D CB 1.376 42.129 40.800 -0.079 0.000 1.201 191 D HN -0.158 nan 8.370 nan 0.000 0.524 192 P HA -0.085 nan 4.420 nan 0.000 0.216 192 P C 0.823 178.051 177.300 -0.120 0.000 1.150 192 P CA 0.836 63.866 63.100 -0.117 0.000 0.837 192 P CB 0.538 32.166 31.700 -0.120 0.000 0.786 193 D N -0.552 119.787 120.400 -0.101 0.000 2.104 193 D HA -0.143 4.494 4.640 -0.005 0.000 0.194 193 D C 2.025 178.282 176.300 -0.072 0.000 0.994 193 D CA 1.738 55.680 54.000 -0.096 0.000 0.830 193 D CB -0.899 39.844 40.800 -0.096 0.000 0.959 193 D HN 0.073 nan 8.370 nan 0.000 0.452 194 A N 0.394 123.186 122.820 -0.047 0.000 1.930 194 A HA -0.071 4.246 4.320 -0.005 0.000 0.217 194 A C 2.353 180.050 177.584 0.189 0.000 1.175 194 A CA 0.754 52.806 52.037 0.024 0.000 0.627 194 A CB -0.721 18.235 19.000 -0.073 0.000 0.815 194 A HN 0.206 nan 8.150 nan 0.000 0.443 195 L N -1.075 120.213 121.223 0.108 0.000 2.201 195 L HA -0.057 4.280 4.340 -0.005 0.000 0.212 195 L C 1.702 178.615 176.870 0.072 0.000 1.105 195 L CA 0.792 55.616 54.840 -0.027 0.000 0.775 195 L CB -0.200 41.464 42.059 -0.658 0.000 0.913 195 L HN 0.329 nan 8.230 nan 0.000 0.440 196 L N -1.039 120.209 121.223 0.042 0.000 2.728 196 L HA 0.064 4.401 4.340 -0.005 0.000 0.238 196 L C 2.091 178.977 176.870 0.027 0.000 1.143 196 L CA -0.037 54.855 54.840 0.086 0.000 0.937 196 L CB 0.021 42.078 42.059 -0.004 0.000 1.225 196 L HN 0.112 nan 8.230 nan 0.000 0.507 197 K N 0.030 120.404 120.400 -0.043 0.000 2.147 197 K HA -0.147 4.170 4.320 -0.005 0.000 0.205 197 K C 1.108 177.542 176.600 -0.276 0.000 1.049 197 K CA 1.212 57.366 56.287 -0.222 0.000 0.936 197 K CB 0.153 32.417 32.500 -0.393 0.000 0.722 197 K HN 0.387 nan 8.250 nan 0.000 0.446 198 H N 0.056 119.209 119.070 0.139 0.000 2.487 198 H HA 0.161 4.711 4.556 -0.010 0.000 0.290 198 H C -0.599 174.829 175.328 0.167 0.000 1.081 198 H CA -0.330 55.801 56.048 0.138 0.000 1.116 198 H CB 0.198 30.038 29.762 0.131 0.000 1.560 198 H HN -0.094 nan 8.280 nan 0.000 0.548 199 V N 2.053 122.126 119.914 0.265 0.000 2.529 199 V HA -0.017 4.100 4.120 -0.005 0.000 0.292 199 V C 0.688 176.977 176.094 0.324 0.000 1.028 199 V CA 0.237 62.733 62.300 0.326 0.000 1.074 199 V CB 0.973 33.022 31.823 0.377 0.000 0.958 199 V HN 0.245 nan 8.190 nan 0.000 0.481 200 K N 4.360 124.927 120.400 0.278 0.000 2.323 200 K HA 0.317 4.634 4.320 -0.005 0.000 0.259 200 K C -0.040 176.645 176.600 0.142 0.000 0.947 200 K CA -0.698 55.704 56.287 0.191 0.000 0.819 200 K CB 0.725 33.293 32.500 0.113 0.000 1.109 200 K HN 0.897 nan 8.250 nan 0.000 0.429 201 H N 5.311 124.266 119.070 -0.191 0.000 3.046 201 H HA -0.024 4.531 4.556 -0.002 0.000 0.303 201 H C 0.932 176.053 175.328 -0.345 0.000 1.002 201 H CA -0.023 55.624 56.048 -0.669 0.000 1.460 201 H CB 0.706 29.832 29.762 -1.060 0.000 1.493 201 H HN 0.689 nan 8.280 nan 0.000 0.559 202 M N 4.432 124.000 119.600 -0.052 0.000 2.132 202 M HA -0.107 4.370 4.480 -0.005 0.000 0.263 202 M C 1.023 177.184 176.300 -0.230 0.000 1.065 202 M CA 1.052 56.282 55.300 -0.117 0.000 1.122 202 M CB 0.147 32.696 32.600 -0.084 0.000 1.365 202 M HN 0.755 nan 8.290 nan 0.000 0.411 203 L N 0.115 121.125 121.223 -0.356 0.000 3.730 203 L HA -0.259 4.078 4.340 -0.005 0.000 0.410 203 L C -0.141 176.602 176.870 -0.212 0.000 1.234 203 L CA -0.254 54.336 54.840 -0.417 0.000 0.911 203 L CB -2.146 39.619 42.059 -0.491 0.000 1.942 203 L HN 0.305 nan 8.230 nan 0.000 0.860 204 L N -1.893 119.241 121.223 -0.149 0.000 2.845 204 L HA 0.554 4.891 4.340 -0.005 0.000 0.223 204 L C 0.879 177.702 176.870 -0.078 0.000 1.981 204 L CA -0.999 53.778 54.840 -0.106 0.000 2.671 204 L CB 0.184 42.181 42.059 -0.102 0.000 2.610 204 L HN -0.027 nan 8.230 nan 0.000 0.629 205 L N -0.843 120.346 121.223 -0.056 0.000 2.855 205 L HA 0.368 4.705 4.340 -0.005 0.000 0.204 205 L C -0.246 176.619 176.870 -0.008 0.000 1.206 205 L CA -0.231 54.595 54.840 -0.023 0.000 0.942 205 L CB 0.449 42.510 42.059 0.003 0.000 1.832 205 L HN 0.427 nan 8.230 nan 0.000 0.522 206 T N 0.157 114.750 114.554 0.065 0.000 3.542 206 T HA 0.213 4.561 4.350 -0.005 0.000 0.276 206 T C -0.341 174.556 174.700 0.329 0.000 1.412 206 T CA -0.465 61.726 62.100 0.151 0.000 1.664 206 T CB -0.359 68.579 68.868 0.116 0.000 0.863 206 T HN 0.270 nan 8.240 nan 0.000 0.661 207 N N 1.955 120.890 118.700 0.391 0.000 3.050 207 N HA 0.105 4.842 4.740 -0.005 0.000 0.289 207 N C 1.316 177.018 175.510 0.320 0.000 1.209 207 N CA -0.022 53.249 53.050 0.369 0.000 1.154 207 N CB 0.742 39.432 38.487 0.338 0.000 1.444 207 N HN 0.387 nan 8.380 nan 0.000 0.529 208 T N -0.406 114.244 114.554 0.161 0.000 2.746 208 T HA -0.079 4.268 4.350 -0.005 0.000 0.267 208 T C 1.548 176.008 174.700 -0.400 0.000 1.039 208 T CA 1.059 62.929 62.100 -0.382 0.000 1.142 208 T CB -0.203 68.311 68.868 -0.590 0.000 0.866 208 T HN 0.334 nan 8.240 nan 0.000 0.444 209 F N 1.650 121.560 119.950 -0.066 0.000 2.102 209 F HA 0.047 4.573 4.527 -0.002 0.000 0.298 209 F C 2.762 178.528 175.800 -0.057 0.000 1.105 209 F CA 1.178 59.203 58.000 0.041 0.000 1.239 209 F CB -0.947 38.144 39.000 0.151 0.000 0.991 209 F HN 0.234 nan 8.300 nan 0.000 0.474 210 G N -0.702 108.201 108.800 0.171 0.000 2.422 210 G HA2 -0.178 3.779 3.960 -0.005 0.000 0.218 210 G HA3 -0.178 3.779 3.960 -0.005 0.000 0.218 210 G C 1.848 176.425 174.900 -0.538 0.000 1.146 210 G CA 0.788 45.894 45.100 0.010 0.000 0.769 210 G HN 0.461 nan 8.290 nan 0.000 0.547 211 A N 0.746 123.231 122.820 -0.558 0.000 1.898 211 A HA 0.090 4.407 4.320 -0.005 0.000 0.216 211 A C 2.386 179.705 177.584 -0.442 0.000 1.181 211 A CA 1.198 52.791 52.037 -0.741 0.000 0.620 211 A CB -0.326 18.198 19.000 -0.793 0.000 0.819 211 A HN 0.361 nan 8.150 nan 0.000 0.442 212 I N 0.056 120.409 120.570 -0.362 0.000 2.252 212 I HA -0.252 3.915 4.170 -0.005 0.000 0.245 212 I C 2.229 178.293 176.117 -0.089 0.000 1.102 212 I CA 1.070 62.250 61.300 -0.199 0.000 1.385 212 I CB -0.442 37.450 38.000 -0.181 0.000 1.064 212 I HN 0.354 nan 8.210 nan 0.000 0.414 213 N N 0.306 118.960 118.700 -0.076 0.000 2.120 213 N HA -0.255 4.482 4.740 -0.005 0.000 0.188 213 N C 1.933 177.415 175.510 -0.047 0.000 1.024 213 N CA 1.550 54.583 53.050 -0.029 0.000 0.852 213 N CB -0.361 38.133 38.487 0.011 0.000 1.003 213 N HN 0.398 nan 8.380 nan 0.000 0.424 214 Y N 2.133 122.273 120.300 -0.268 0.000 2.165 214 Y HA -0.194 4.345 4.550 -0.018 0.000 0.286 214 Y C 2.328 178.149 175.900 -0.131 0.000 1.155 214 Y CA 1.240 59.196 58.100 -0.240 0.000 1.164 214 Y CB -0.354 37.815 38.460 -0.484 0.000 0.978 214 Y HN -0.225 nan 8.280 nan 0.000 0.513 215 V N 0.541 120.446 119.914 -0.014 0.000 2.295 215 V HA -0.345 3.772 4.120 -0.005 0.000 0.246 215 V C 2.706 178.822 176.094 0.037 0.000 1.049 215 V CA 1.878 64.160 62.300 -0.030 0.000 1.024 215 V CB -1.582 30.267 31.823 0.043 0.000 0.648 215 V HN 0.591 nan 8.190 nan 0.000 0.447 216 A N 0.522 123.390 122.820 0.079 0.000 1.908 216 A HA -0.245 4.072 4.320 -0.005 0.000 0.218 216 A C 2.426 180.048 177.584 0.063 0.000 1.181 216 A CA 2.794 54.904 52.037 0.121 0.000 0.627 216 A CB -0.797 18.227 19.000 0.039 0.000 0.818 216 A HN 0.659 nan 8.150 nan 0.000 0.445 217 T N -4.442 110.088 114.554 -0.040 0.000 3.040 217 T HA 0.139 4.486 4.350 -0.005 0.000 0.252 217 T C 1.308 175.929 174.700 -0.133 0.000 1.064 217 T CA 0.885 62.947 62.100 -0.063 0.000 1.110 217 T CB 0.142 68.975 68.868 -0.058 0.000 0.921 217 T HN 0.361 nan 8.240 nan 0.000 0.480 218 E N 0.547 120.565 120.200 -0.303 0.000 2.447 218 E HA 0.261 4.608 4.350 -0.005 0.000 0.204 218 E C 1.829 178.224 176.600 -0.341 0.000 0.977 218 E CA 0.282 56.430 56.400 -0.419 0.000 0.950 218 E CB 0.883 30.030 29.700 -0.922 0.000 0.975 218 E HN 0.418 nan 8.360 nan 0.000 0.496 219 V N -0.167 119.569 119.914 -0.297 0.000 2.908 219 V HA 0.093 4.210 4.120 -0.005 0.000 0.240 219 V C 0.554 176.528 176.094 -0.200 0.000 1.117 219 V CA 0.339 62.450 62.300 -0.315 0.000 1.133 219 V CB 0.031 31.584 31.823 -0.450 0.000 0.857 219 V HN 0.022 nan 8.190 nan 0.000 0.478 220 F N 3.132 123.094 119.950 0.021 0.000 2.661 220 F HA 0.419 4.955 4.527 0.015 0.000 0.356 220 F C 0.789 176.624 175.800 0.057 0.000 1.244 220 F CA 0.084 58.157 58.000 0.122 0.000 1.290 220 F CB -0.533 38.508 39.000 0.069 0.000 1.677 220 F HN -0.013 nan 8.300 nan 0.000 0.649 221 R N 0.928 121.546 120.500 0.197 0.000 2.575 221 R HA 0.172 4.509 4.340 -0.005 0.000 0.293 221 R C 0.987 177.356 176.300 0.117 0.000 0.983 221 R CA -0.722 55.447 56.100 0.114 0.000 0.887 221 R CB 1.851 32.181 30.300 0.051 0.000 1.184 221 R HN 0.379 nan 8.270 nan 0.000 0.445 222 E N 2.365 122.613 120.200 0.080 0.000 2.118 222 E HA -0.229 4.118 4.350 -0.005 0.000 0.195 222 E C 1.048 177.685 176.600 0.060 0.000 0.992 222 E CA 1.609 58.046 56.400 0.061 0.000 0.804 222 E CB 0.420 30.140 29.700 0.034 0.000 0.741 222 E HN 0.556 nan 8.360 nan 0.000 0.458 223 E N 0.272 120.502 120.200 0.050 0.000 2.265 223 E HA -0.190 4.157 4.350 -0.005 0.000 0.196 223 E C 1.619 178.251 176.600 0.053 0.000 0.996 223 E CA 0.794 57.220 56.400 0.042 0.000 0.832 223 E CB -0.223 29.494 29.700 0.029 0.000 0.756 223 E HN 0.415 nan 8.360 nan 0.000 0.491 224 L N -0.006 121.259 121.223 0.071 0.000 2.741 224 L HA 0.341 4.678 4.340 -0.005 0.000 0.237 224 L C 1.132 178.098 176.870 0.161 0.000 1.178 224 L CA 0.229 55.118 54.840 0.082 0.000 0.973 224 L CB 0.222 42.305 42.059 0.040 0.000 1.255 224 L HN 0.314 nan 8.230 nan 0.000 0.498 225 G N -0.077 108.817 108.800 0.157 0.000 2.195 225 G HA2 -0.244 3.713 3.960 -0.005 0.000 0.224 225 G HA3 -0.244 3.713 3.960 -0.005 0.000 0.224 225 G C 0.479 175.462 174.900 0.138 0.000 0.990 225 G CA -0.115 45.092 45.100 0.178 0.000 0.639 225 G HN 0.470 nan 8.290 nan 0.000 0.514 226 A N 0.322 123.243 122.820 0.168 0.000 2.483 226 A HA 0.637 4.954 4.320 -0.005 0.000 0.238 226 A C 0.709 178.252 177.584 -0.068 0.000 1.070 226 A CA 0.458 52.476 52.037 -0.032 0.000 0.770 226 A CB 0.184 19.286 19.000 0.170 0.000 1.008 226 A HN 0.523 nan 8.150 nan 0.000 0.497 227 R N 2.648 123.053 120.500 -0.160 0.000 2.229 227 R HA 0.304 4.641 4.340 -0.005 0.000 0.332 227 R C -2.057 174.190 176.300 -0.089 0.000 0.989 227 R CA -1.637 54.397 56.100 -0.110 0.000 0.842 227 R CB 1.081 31.296 30.300 -0.142 0.000 1.119 227 R HN 0.472 nan 8.270 nan 0.000 0.456 228 P HA -0.211 nan 4.420 nan 0.000 0.219 228 P C 0.378 177.634 177.300 -0.073 0.000 1.146 228 P CA 1.334 64.402 63.100 -0.055 0.000 0.808 228 P CB 0.196 31.874 31.700 -0.037 0.000 0.779 229 D N -1.146 119.208 120.400 -0.077 0.000 2.317 229 D HA 0.039 4.677 4.640 -0.005 0.000 0.211 229 D C 0.711 176.947 176.300 -0.106 0.000 0.966 229 D CA 0.023 53.974 54.000 -0.081 0.000 0.876 229 D CB -0.432 40.327 40.800 -0.070 0.000 0.927 229 D HN 0.055 nan 8.370 nan 0.000 0.519 230 A N 0.089 122.830 122.820 -0.132 0.000 2.351 230 A HA 0.430 4.747 4.320 -0.005 0.000 0.257 230 A C 0.388 177.873 177.584 -0.165 0.000 1.087 230 A CA -0.483 51.453 52.037 -0.168 0.000 0.798 230 A CB 0.385 19.253 19.000 -0.219 0.000 1.033 230 A HN 0.177 nan 8.150 nan 0.000 0.488 231 T N 2.937 117.388 114.554 -0.172 0.000 2.814 231 T HA 0.207 4.554 4.350 -0.005 0.000 0.297 231 T C 0.124 174.725 174.700 -0.165 0.000 0.956 231 T CA 0.222 62.227 62.100 -0.159 0.000 1.123 231 T CB 0.018 68.805 68.868 -0.135 0.000 0.902 231 T HN 0.521 nan 8.240 nan 0.000 0.528 232 K N 2.696 122.969 120.400 -0.212 0.000 2.297 232 K HA 0.517 4.834 4.320 -0.005 0.000 0.286 232 K C -0.683 175.842 176.600 -0.124 0.000 1.053 232 K CA -0.543 55.580 56.287 -0.273 0.000 0.940 232 K CB 0.995 33.023 32.500 -0.785 0.000 1.019 232 K HN 0.279 nan 8.250 nan 0.000 0.475 233 V N 3.864 123.827 119.914 0.083 0.000 2.789 233 V HA 0.378 4.495 4.120 -0.005 0.000 0.311 233 V C -1.216 175.013 176.094 0.224 0.000 1.073 233 V CA -1.066 61.300 62.300 0.111 0.000 0.921 233 V CB 1.904 33.779 31.823 0.087 0.000 1.009 233 V HN 0.500 nan 8.190 nan 0.000 0.426 234 L N 5.186 126.517 121.223 0.179 0.000 2.381 234 L HA 0.663 5.000 4.340 -0.005 0.000 0.274 234 L C -0.783 176.208 176.870 0.203 0.000 0.988 234 L CA -0.179 54.773 54.840 0.187 0.000 0.824 234 L CB 1.485 43.647 42.059 0.172 0.000 1.263 234 L HN 0.564 nan 8.230 nan 0.000 0.410 235 I N 6.314 127.011 120.570 0.211 0.000 2.330 235 I HA 0.394 4.561 4.170 -0.005 0.000 0.289 235 I C -0.463 175.865 176.117 0.352 0.000 1.001 235 I CA -0.335 61.173 61.300 0.347 0.000 1.193 235 I CB 1.231 39.495 38.000 0.440 0.000 1.345 235 I HN 0.473 nan 8.210 nan 0.000 0.461 236 I N 7.489 128.232 120.570 0.290 0.000 2.336 236 I HA 0.396 4.563 4.170 -0.005 0.000 0.292 236 I C -0.585 175.690 176.117 0.264 0.000 0.991 236 I CA -0.507 60.933 61.300 0.234 0.000 1.227 236 I CB 1.429 39.469 38.000 0.068 0.000 1.366 236 I HN 0.365 nan 8.210 nan 0.000 0.466 237 I N 5.287 126.063 120.570 0.343 0.000 2.418 237 I HA 0.501 4.668 4.170 -0.005 0.000 0.287 237 I C -0.025 176.284 176.117 0.319 0.000 1.008 237 I CA -0.080 61.390 61.300 0.283 0.000 1.104 237 I CB 2.013 40.190 38.000 0.293 0.000 1.264 237 I HN 0.481 nan 8.210 nan 0.000 0.438 238 T N 2.579 117.286 114.554 0.256 0.000 2.883 238 T HA 0.363 4.711 4.350 -0.005 0.000 0.301 238 T C -0.672 174.254 174.700 0.377 0.000 1.158 238 T CA -0.509 61.781 62.100 0.316 0.000 1.007 238 T CB 1.362 70.451 68.868 0.368 0.000 1.186 238 T HN 0.750 nan 8.240 nan 0.000 0.499 239 D N 0.814 121.449 120.400 0.392 0.000 2.479 239 D HA 0.384 5.021 4.640 -0.005 0.000 0.218 239 D C 0.543 176.995 176.300 0.253 0.000 1.177 239 D CA -0.150 54.106 54.000 0.427 0.000 0.830 239 D CB 0.314 41.397 40.800 0.472 0.000 1.014 239 D HN 0.810 nan 8.370 nan 0.000 0.503 240 G N -0.487 108.427 108.800 0.191 0.000 2.495 240 G HA2 0.295 4.252 3.960 -0.005 0.000 0.294 240 G HA3 0.295 4.252 3.960 -0.005 0.000 0.294 240 G C -1.378 173.557 174.900 0.059 0.000 1.397 240 G CA -0.882 44.085 45.100 -0.221 0.000 0.790 240 G HN 0.017 nan 8.290 nan 0.000 0.486 241 E N -0.173 119.996 120.200 -0.051 0.000 2.390 241 E HA 0.455 4.802 4.350 -0.005 0.000 0.261 241 E C 0.737 177.449 176.600 0.188 0.000 1.076 241 E CA 0.060 56.557 56.400 0.162 0.000 0.905 241 E CB 1.221 30.981 29.700 0.100 0.000 0.984 241 E HN 0.727 nan 8.360 nan 0.000 0.427 242 A N 1.544 124.537 122.820 0.287 0.000 2.540 242 A HA 0.026 4.343 4.320 -0.005 0.000 0.239 242 A C 1.019 178.751 177.584 0.245 0.000 1.061 242 A CA 0.183 52.396 52.037 0.294 0.000 0.758 242 A CB -0.001 19.262 19.000 0.438 0.000 0.991 242 A HN 0.738 nan 8.150 nan 0.000 0.502 243 T N -1.166 113.515 114.554 0.211 0.000 3.086 243 T HA 0.230 4.577 4.350 -0.005 0.000 0.250 243 T C 0.115 174.914 174.700 0.165 0.000 1.074 243 T CA 0.395 62.586 62.100 0.151 0.000 0.988 243 T CB -0.509 68.419 68.868 0.100 0.000 0.988 243 T HN 0.797 nan 8.240 nan 0.000 0.530 244 D N 1.061 121.610 120.400 0.247 0.000 2.687 244 D HA 0.645 5.282 4.640 -0.005 0.000 0.264 244 D C -0.492 175.931 176.300 0.205 0.000 1.091 244 D CA -0.787 53.339 54.000 0.209 0.000 1.123 244 D CB 1.414 42.351 40.800 0.228 0.000 1.407 244 D HN 0.256 nan 8.370 nan 0.000 0.591 245 S N -2.765 112.879 115.700 -0.094 0.000 2.685 245 S HA 0.924 5.391 4.470 -0.005 0.000 0.282 245 S C 0.268 174.315 174.600 -0.921 0.000 1.159 245 S CA -0.151 57.693 58.200 -0.593 0.000 0.833 245 S CB 1.756 64.787 63.200 -0.281 0.000 1.151 245 S HN 1.490 nan 8.310 nan 0.000 0.485 246 G N 0.888 108.970 108.800 -1.196 0.000 2.295 246 G HA2 0.297 4.254 3.960 -0.005 0.000 0.155 246 G HA3 0.297 4.254 3.960 -0.005 0.000 0.155 246 G C -1.611 173.011 174.900 -0.462 0.000 1.307 246 G CA -0.071 44.653 45.100 -0.627 0.000 1.140 246 G HN 1.701 nan 8.290 nan 0.000 0.470 247 N N -1.169 117.527 118.700 -0.007 0.000 2.494 247 N HA 0.622 5.359 4.740 -0.005 0.000 0.270 247 N C -0.141 175.577 175.510 0.346 0.000 1.285 247 N CA -0.418 52.779 53.050 0.244 0.000 0.812 247 N CB 1.640 40.182 38.487 0.093 0.000 1.557 247 N HN 1.315 nan 8.380 nan 0.000 0.487 248 I N -3.208 117.528 120.570 0.276 0.000 3.531 248 I HA 0.491 4.658 4.170 -0.005 0.000 0.341 248 I C -0.425 175.742 176.117 0.082 0.000 1.550 248 I CA -0.514 60.889 61.300 0.172 0.000 1.087 248 I CB 0.260 38.350 38.000 0.150 0.000 1.408 248 I HN 0.267 nan 8.210 nan 0.000 0.484 249 D N 2.720 123.161 120.400 0.068 0.000 2.182 249 D HA -0.176 4.461 4.640 -0.005 0.000 0.201 249 D C 2.278 178.584 176.300 0.010 0.000 0.986 249 D CA 1.750 55.767 54.000 0.028 0.000 0.847 249 D CB 0.203 41.016 40.800 0.022 0.000 0.942 249 D HN 0.624 nan 8.370 nan 0.000 0.467 250 A N 0.435 123.265 122.820 0.018 0.000 2.070 250 A HA 0.079 4.396 4.320 -0.005 0.000 0.220 250 A C 2.028 179.603 177.584 -0.015 0.000 1.159 250 A CA 1.581 53.619 52.037 0.002 0.000 0.656 250 A CB -0.160 18.846 19.000 0.010 0.000 0.800 250 A HN 0.215 nan 8.150 nan 0.000 0.453 251 A N -0.113 122.702 122.820 -0.009 0.000 2.423 251 A HA 0.313 4.630 4.320 -0.005 0.000 0.246 251 A C 1.589 179.139 177.584 -0.056 0.000 1.278 251 A CA 0.697 52.716 52.037 -0.030 0.000 0.903 251 A CB -0.246 18.752 19.000 -0.002 0.000 0.997 251 A HN 0.560 nan 8.150 nan 0.000 0.510 252 K N 1.179 121.548 120.400 -0.052 0.000 2.147 252 K HA -0.183 4.134 4.320 -0.005 0.000 0.205 252 K C 0.979 177.521 176.600 -0.097 0.000 1.049 252 K CA 1.831 58.080 56.287 -0.064 0.000 0.936 252 K CB -0.277 32.194 32.500 -0.049 0.000 0.722 252 K HN 0.410 nan 8.250 nan 0.000 0.446 253 D N 0.813 121.146 120.400 -0.113 0.000 2.349 253 D HA -0.042 4.595 4.640 -0.005 0.000 0.224 253 D C 0.316 176.503 176.300 -0.188 0.000 1.029 253 D CA 0.069 53.985 54.000 -0.141 0.000 0.879 253 D CB -0.109 40.606 40.800 -0.140 0.000 0.906 253 D HN 0.362 nan 8.370 nan 0.000 0.528 254 I N 1.280 121.735 120.570 -0.192 0.000 2.365 254 I HA 0.201 4.368 4.170 -0.005 0.000 0.291 254 I C 0.619 176.646 176.117 -0.151 0.000 1.004 254 I CA -0.956 60.215 61.300 -0.215 0.000 1.311 254 I CB 1.770 39.648 38.000 -0.203 0.000 1.401 254 I HN -0.271 nan 8.210 nan 0.000 0.491 255 I N 6.669 127.157 120.570 -0.137 0.000 2.517 255 I HA 0.110 4.277 4.170 -0.005 0.000 0.285 255 I C 0.277 176.364 176.117 -0.050 0.000 1.106 255 I CA 0.264 61.479 61.300 -0.141 0.000 1.402 255 I CB 0.062 38.014 38.000 -0.080 0.000 1.399 255 I HN 0.492 nan 8.210 nan 0.000 0.535 256 R N 5.959 126.402 120.500 -0.094 0.000 2.409 256 R HA 0.373 4.710 4.340 -0.005 0.000 0.313 256 R C -1.353 175.060 176.300 0.187 0.000 0.953 256 R CA -0.732 55.396 56.100 0.047 0.000 0.849 256 R CB 1.721 32.023 30.300 0.003 0.000 1.171 256 R HN 0.458 nan 8.270 nan 0.000 0.458 257 Y N 4.058 124.469 120.300 0.185 0.000 2.328 257 Y HA 0.501 5.043 4.550 -0.013 0.000 0.337 257 Y C -0.908 175.091 175.900 0.164 0.000 0.966 257 Y CA -0.966 57.289 58.100 0.259 0.000 1.136 257 Y CB 0.933 39.556 38.460 0.272 0.000 1.170 257 Y HN 0.565 nan 8.280 nan 0.000 0.470 258 I N 7.555 128.022 120.570 -0.172 0.000 2.433 258 I HA 0.514 4.681 4.170 -0.005 0.000 0.292 258 I C -1.438 174.538 176.117 -0.236 0.000 1.001 258 I CA -0.854 60.392 61.300 -0.091 0.000 1.119 258 I CB 1.072 39.057 38.000 -0.024 0.000 1.289 258 I HN 0.607 nan 8.210 nan 0.000 0.438 259 I N 7.212 127.729 120.570 -0.089 0.000 2.382 259 I HA 0.434 4.601 4.170 -0.005 0.000 0.286 259 I C 0.344 176.367 176.117 -0.155 0.000 1.002 259 I CA -0.414 60.807 61.300 -0.131 0.000 1.135 259 I CB 1.604 39.576 38.000 -0.047 0.000 1.288 259 I HN 0.625 nan 8.210 nan 0.000 0.448 260 G N 7.538 116.146 108.800 -0.320 0.000 2.368 260 G HA2 0.756 4.713 3.960 -0.005 0.000 0.320 260 G HA3 0.756 4.713 3.960 -0.005 0.000 0.320 260 G C -0.675 174.087 174.900 -0.231 0.000 1.158 260 G CA -0.384 44.407 45.100 -0.516 0.000 0.912 260 G HN 0.490 nan 8.290 nan 0.000 0.456 261 I N 1.936 122.528 120.570 0.037 0.000 2.465 261 I HA 0.707 4.874 4.170 -0.005 0.000 0.291 261 I C 0.713 176.824 176.117 -0.010 0.000 1.014 261 I CA -0.309 60.888 61.300 -0.172 0.000 1.093 261 I CB 1.843 39.423 38.000 -0.700 0.000 1.267 261 I HN 0.946 nan 8.210 nan 0.000 0.431 262 G N 5.345 114.120 108.800 -0.042 0.000 2.582 262 G HA2 -0.212 3.745 3.960 -0.005 0.000 0.222 262 G HA3 -0.212 3.745 3.960 -0.005 0.000 0.222 262 G C 0.381 175.304 174.900 0.039 0.000 1.311 262 G CA 0.015 45.118 45.100 0.005 0.000 0.915 262 G HN 0.878 nan 8.290 nan 0.000 0.528 263 K N -0.811 119.557 120.400 -0.053 0.000 2.211 263 K HA -0.107 4.210 4.320 -0.005 0.000 0.204 263 K C 1.775 178.248 176.600 -0.211 0.000 1.047 263 K CA 2.234 58.432 56.287 -0.148 0.000 0.935 263 K CB -0.252 32.111 32.500 -0.229 0.000 0.728 263 K HN 0.680 nan 8.250 nan 0.000 0.452 264 H N -0.972 118.029 119.070 -0.114 0.000 2.559 264 H HA 0.051 4.604 4.556 -0.006 0.000 0.273 264 H C 0.083 175.114 175.328 -0.496 0.000 1.000 264 H CA 0.518 56.383 56.048 -0.304 0.000 1.195 264 H CB 0.082 29.604 29.762 -0.400 0.000 1.368 264 H HN 0.155 nan 8.280 nan 0.000 0.592 265 F N 0.243 120.253 119.950 0.099 0.000 2.772 265 F HA 0.153 4.674 4.527 -0.011 0.000 0.302 265 F C 1.766 177.583 175.800 0.028 0.000 1.136 265 F CA -0.231 57.805 58.000 0.061 0.000 1.322 265 F CB 0.237 39.264 39.000 0.044 0.000 0.967 265 F HN 0.167 nan 8.300 nan 0.000 0.513 266 Q N 0.584 120.452 119.800 0.114 0.000 2.020 266 Q HA -0.110 4.227 4.340 -0.005 0.000 0.202 266 Q C 0.990 177.036 176.000 0.076 0.000 0.982 266 Q CA 1.616 57.462 55.803 0.072 0.000 0.838 266 Q CB -0.037 28.716 28.738 0.025 0.000 0.899 266 Q HN 0.415 nan 8.270 nan 0.000 0.423 267 T N -1.487 113.111 114.554 0.073 0.000 2.918 267 T HA 0.092 4.439 4.350 -0.005 0.000 0.302 267 T C 0.734 175.481 174.700 0.078 0.000 1.045 267 T CA -0.357 61.780 62.100 0.061 0.000 1.114 267 T CB 1.378 70.274 68.868 0.047 0.000 0.965 267 T HN 0.220 nan 8.240 nan 0.000 0.540 268 K N 1.101 121.531 120.400 0.051 0.000 2.063 268 K HA -0.197 4.120 4.320 -0.005 0.000 0.208 268 K C 1.899 178.514 176.600 0.025 0.000 1.048 268 K CA 1.855 58.166 56.287 0.039 0.000 0.928 268 K CB -0.152 32.361 32.500 0.022 0.000 0.713 268 K HN 0.746 nan 8.250 nan 0.000 0.442 269 E N 0.350 120.565 120.200 0.024 0.000 2.085 269 E HA -0.175 4.172 4.350 -0.005 0.000 0.194 269 E C 2.020 178.647 176.600 0.044 0.000 0.994 269 E CA 1.815 58.222 56.400 0.012 0.000 0.801 269 E CB -0.159 29.550 29.700 0.016 0.000 0.743 269 E HN 0.458 nan 8.360 nan 0.000 0.453 270 S N 0.432 116.192 115.700 0.100 0.000 2.382 270 S HA -0.257 4.210 4.470 -0.005 0.000 0.228 270 S C 1.974 176.781 174.600 0.345 0.000 1.027 270 S CA 1.134 59.449 58.200 0.192 0.000 0.991 270 S CB -0.328 62.967 63.200 0.157 0.000 0.823 270 S HN 0.232 nan 8.310 nan 0.000 0.469 271 Q N 1.066 121.025 119.800 0.264 0.000 2.079 271 Q HA -0.062 4.275 4.340 -0.005 0.000 0.200 271 Q C 2.258 178.251 176.000 -0.011 0.000 0.974 271 Q CA 1.586 57.477 55.803 0.147 0.000 0.840 271 Q CB -0.269 28.523 28.738 0.091 0.000 0.898 271 Q HN 0.715 nan 8.270 nan 0.000 0.430 272 E N 0.076 120.173 120.200 -0.171 0.000 2.265 272 E HA -0.149 4.198 4.350 -0.005 0.000 0.196 272 E C 2.000 178.403 176.600 -0.329 0.000 0.996 272 E CA 1.410 57.458 56.400 -0.588 0.000 0.832 272 E CB -0.073 29.362 29.700 -0.441 0.000 0.756 272 E HN 0.476 nan 8.360 nan 0.000 0.491 273 T N -0.849 113.669 114.554 -0.060 0.000 2.977 273 T HA -0.075 4.272 4.350 -0.005 0.000 0.271 273 T C 1.773 176.494 174.700 0.035 0.000 1.105 273 T CA 0.593 62.703 62.100 0.017 0.000 1.116 273 T CB -0.171 68.782 68.868 0.142 0.000 0.878 273 T HN 0.111 nan 8.240 nan 0.000 0.509 274 L N -0.413 120.884 121.223 0.123 0.000 2.418 274 L HA 0.149 4.486 4.340 -0.005 0.000 0.218 274 L C 2.653 179.627 176.870 0.174 0.000 1.125 274 L CA 0.653 55.631 54.840 0.230 0.000 0.835 274 L CB -0.666 41.471 42.059 0.130 0.000 0.953 274 L HN 0.430 nan 8.230 nan 0.000 0.454 275 H N 1.181 120.207 119.070 -0.073 0.000 2.387 275 H HA -0.165 4.387 4.556 -0.007 0.000 0.299 275 H C 2.078 177.323 175.328 -0.138 0.000 1.090 275 H CA 1.338 57.339 56.048 -0.079 0.000 1.332 275 H CB 0.163 29.889 29.762 -0.060 0.000 1.386 275 H HN 0.406 nan 8.280 nan 0.000 0.516 276 K N 0.780 121.092 120.400 -0.147 0.000 2.280 276 K HA -0.114 4.203 4.320 -0.005 0.000 0.202 276 K C 1.044 177.438 176.600 -0.343 0.000 1.047 276 K CA 1.401 57.515 56.287 -0.289 0.000 0.942 276 K CB -0.144 32.115 32.500 -0.402 0.000 0.739 276 K HN 0.163 nan 8.250 nan 0.000 0.457 277 F N 1.607 121.507 119.950 -0.083 0.000 2.664 277 F HA 0.277 4.812 4.527 0.014 0.000 0.296 277 F C 1.323 177.065 175.800 -0.096 0.000 1.125 277 F CA -0.225 57.693 58.000 -0.135 0.000 1.444 277 F CB -0.035 38.862 39.000 -0.172 0.000 1.114 277 F HN 0.051 nan 8.300 nan 0.000 0.576 278 A N -0.499 122.359 122.820 0.064 0.000 2.294 278 A HA 0.619 4.936 4.320 -0.005 0.000 0.330 278 A C 0.525 178.053 177.584 -0.092 0.000 1.133 278 A CA -0.498 51.542 52.037 0.005 0.000 0.836 278 A CB 0.323 19.329 19.000 0.009 0.000 1.190 278 A HN 0.028 nan 8.150 nan 0.000 0.492 279 S N 0.024 115.586 115.700 -0.230 0.000 2.587 279 S HA 0.191 4.658 4.470 -0.005 0.000 0.260 279 S C 0.187 174.610 174.600 -0.296 0.000 1.353 279 S CA -0.051 57.880 58.200 -0.448 0.000 0.995 279 S CB 0.227 62.799 63.200 -1.046 0.000 0.912 279 S HN 0.553 nan 8.310 nan 0.000 0.568 280 K N 2.007 122.268 120.400 -0.233 0.000 2.130 280 K HA 0.428 4.745 4.320 -0.005 0.000 0.268 280 K C -2.380 174.294 176.600 0.124 0.000 0.983 280 K CA -1.638 54.626 56.287 -0.038 0.000 0.893 280 K CB 0.526 33.000 32.500 -0.045 0.000 1.066 280 K HN 0.385 nan 8.250 nan 0.000 0.450 281 P HA 0.125 nan 4.420 nan 0.000 0.281 281 P C -0.139 177.206 177.300 0.076 0.000 1.249 281 P CA -0.380 62.772 63.100 0.086 0.000 0.810 281 P CB 1.383 33.111 31.700 0.047 0.000 1.008 282 A N 2.097 124.860 122.820 -0.096 0.000 1.978 282 A HA -0.181 4.136 4.320 -0.005 0.000 0.220 282 A C 2.165 179.608 177.584 -0.234 0.000 1.170 282 A CA 2.185 54.040 52.037 -0.303 0.000 0.636 282 A CB -1.632 16.842 19.000 -0.876 0.000 0.810 282 A HN 0.678 nan 8.150 nan 0.000 0.448 283 S N -0.397 115.218 115.700 -0.141 0.000 2.419 283 S HA -0.161 4.306 4.470 -0.005 0.000 0.235 283 S C 1.425 175.956 174.600 -0.115 0.000 1.019 283 S CA 1.489 59.627 58.200 -0.103 0.000 0.982 283 S CB -0.207 62.958 63.200 -0.058 0.000 0.789 283 S HN 0.589 nan 8.310 nan 0.000 0.490 284 E N -0.108 120.021 120.200 -0.118 0.000 2.340 284 E HA 0.259 4.606 4.350 -0.005 0.000 0.198 284 E C 0.670 177.015 176.600 -0.424 0.000 0.961 284 E CA 0.383 56.622 56.400 -0.269 0.000 0.905 284 E CB -0.091 29.401 29.700 -0.346 0.000 0.884 284 E HN 0.692 nan 8.360 nan 0.000 0.491 285 F N 0.094 119.984 119.950 -0.101 0.000 2.682 285 F HA 0.170 4.691 4.527 -0.009 0.000 0.308 285 F C 0.469 175.989 175.800 -0.466 0.000 1.093 285 F CA -0.103 57.798 58.000 -0.165 0.000 1.244 285 F CB 1.114 40.086 39.000 -0.048 0.000 1.052 285 F HN -0.315 nan 8.300 nan 0.000 0.573 286 V N 1.137 120.878 119.914 -0.288 0.000 2.384 286 V HA 0.404 4.521 4.120 -0.005 0.000 0.287 286 V C -0.523 175.368 176.094 -0.340 0.000 1.020 286 V CA -0.812 61.289 62.300 -0.330 0.000 0.850 286 V CB 1.724 33.409 31.823 -0.230 0.000 0.987 286 V HN -0.095 nan 8.190 nan 0.000 0.436 287 K N 5.511 125.675 120.400 -0.394 0.000 2.358 287 K HA 0.583 4.900 4.320 -0.005 0.000 0.260 287 K C -1.141 175.331 176.600 -0.212 0.000 0.956 287 K CA -0.399 55.741 56.287 -0.246 0.000 0.834 287 K CB 0.947 33.343 32.500 -0.175 0.000 1.102 287 K HN 0.448 nan 8.250 nan 0.000 0.431 288 I N 6.428 126.904 120.570 -0.158 0.000 2.321 288 I HA 0.336 4.503 4.170 -0.005 0.000 0.291 288 I C -0.405 175.650 176.117 -0.104 0.000 0.998 288 I CA -0.685 60.523 61.300 -0.155 0.000 1.227 288 I CB 0.797 38.737 38.000 -0.101 0.000 1.368 288 I HN 0.563 nan 8.210 nan 0.000 0.466 289 L N 5.591 126.741 121.223 -0.121 0.000 2.329 289 L HA 0.362 4.699 4.340 -0.005 0.000 0.279 289 L C 1.227 178.040 176.870 -0.095 0.000 1.014 289 L CA -0.696 54.077 54.840 -0.112 0.000 0.814 289 L CB 1.939 43.897 42.059 -0.168 0.000 1.257 289 L HN 0.543 nan 8.230 nan 0.000 0.424 290 D N 0.113 120.478 120.400 -0.059 0.000 2.194 290 D HA -0.062 4.575 4.640 -0.005 0.000 0.204 290 D C 0.640 176.909 176.300 -0.052 0.000 0.964 290 D CA 0.801 54.781 54.000 -0.033 0.000 0.846 290 D CB 0.161 40.956 40.800 -0.008 0.000 0.962 290 D HN 0.572 nan 8.370 nan 0.000 0.490 291 T N -4.465 110.043 114.554 -0.076 0.000 2.883 291 T HA 0.448 4.795 4.350 -0.005 0.000 0.296 291 T C 0.349 174.979 174.700 -0.117 0.000 1.117 291 T CA -0.865 61.211 62.100 -0.040 0.000 1.006 291 T CB 0.677 69.573 68.868 0.047 0.000 1.191 291 T HN -0.167 nan 8.240 nan 0.000 0.508 292 F N 0.488 120.450 119.950 0.020 0.000 2.325 292 F HA 0.132 4.650 4.527 -0.015 0.000 0.299 292 F C 2.320 178.120 175.800 -0.000 0.000 1.090 292 F CA 0.669 58.674 58.000 0.007 0.000 1.392 292 F CB -0.478 38.534 39.000 0.019 0.000 1.053 292 F HN 0.597 nan 8.300 nan 0.000 0.521 293 E N 0.337 120.636 120.200 0.165 0.000 2.209 293 E HA -0.160 4.187 4.350 -0.005 0.000 0.196 293 E C 1.917 178.552 176.600 0.058 0.000 0.993 293 E CA 0.797 57.256 56.400 0.098 0.000 0.819 293 E CB -0.227 29.519 29.700 0.077 0.000 0.745 293 E HN 0.109 nan 8.360 nan 0.000 0.477 294 K N 0.129 120.544 120.400 0.024 0.000 2.362 294 K HA -0.046 4.271 4.320 -0.005 0.000 0.200 294 K C 1.920 178.516 176.600 -0.006 0.000 1.046 294 K CA 0.497 56.784 56.287 0.001 0.000 0.952 294 K CB -0.155 32.326 32.500 -0.033 0.000 0.753 294 K HN 0.271 nan 8.250 nan 0.000 0.466 295 L N 0.842 122.051 121.223 -0.024 0.000 2.131 295 L HA -0.170 4.167 4.340 -0.005 0.000 0.210 295 L C 2.563 179.506 176.870 0.121 0.000 1.092 295 L CA 1.174 55.978 54.840 -0.059 0.000 0.759 295 L CB -0.355 41.645 42.059 -0.100 0.000 0.903 295 L HN 0.158 nan 8.230 nan 0.000 0.435 296 K N -0.141 120.328 120.400 0.115 0.000 2.152 296 K HA -0.191 4.126 4.320 -0.005 0.000 0.206 296 K C 0.798 177.480 176.600 0.137 0.000 1.048 296 K CA 1.526 57.889 56.287 0.126 0.000 0.933 296 K CB 0.132 32.678 32.500 0.076 0.000 0.721 296 K HN 0.298 nan 8.250 nan 0.000 0.447 297 D N 0.095 120.569 120.400 0.123 0.000 2.402 297 D HA -0.018 4.619 4.640 -0.005 0.000 0.216 297 D C 1.067 177.466 176.300 0.165 0.000 1.128 297 D CA 0.013 54.089 54.000 0.127 0.000 0.833 297 D CB 0.598 41.447 40.800 0.082 0.000 0.971 297 D HN 0.126 nan 8.370 nan 0.000 0.503 298 L N 0.039 121.387 121.223 0.208 0.000 2.313 298 L HA 0.068 4.405 4.340 -0.005 0.000 0.214 298 L C 1.707 178.746 176.870 0.281 0.000 1.119 298 L CA 0.832 55.794 54.840 0.203 0.000 0.809 298 L CB -0.482 41.663 42.059 0.144 0.000 0.933 298 L HN -0.097 nan 8.230 nan 0.000 0.449 299 F N 0.529 120.612 119.950 0.221 0.000 2.154 299 F HA -0.310 4.211 4.527 -0.011 0.000 0.301 299 F C 2.497 178.427 175.800 0.217 0.000 1.087 299 F CA 2.185 60.312 58.000 0.212 0.000 1.274 299 F CB -0.558 38.511 39.000 0.116 0.000 1.009 299 F HN 0.327 nan 8.300 nan 0.000 0.485 300 T N -2.457 112.253 114.554 0.260 0.000 2.881 300 T HA -0.207 4.140 4.350 -0.005 0.000 0.270 300 T C 1.541 176.242 174.700 0.000 0.000 1.068 300 T CA 1.616 63.812 62.100 0.161 0.000 1.131 300 T CB -0.623 68.339 68.868 0.156 0.000 0.871 300 T HN 0.494 nan 8.240 nan 0.000 0.479 301 E N 0.871 121.061 120.200 -0.017 0.000 2.482 301 E HA 0.165 4.512 4.350 -0.005 0.000 0.196 301 E C 1.694 178.166 176.600 -0.212 0.000 1.047 301 E CA 0.161 56.517 56.400 -0.074 0.000 0.869 301 E CB -0.184 29.518 29.700 0.004 0.000 0.836 301 E HN 0.550 nan 8.360 nan 0.000 0.520 302 L N 0.749 121.777 121.223 -0.324 0.000 2.554 302 L HA 0.025 4.362 4.340 -0.005 0.000 0.226 302 L C 1.368 177.733 176.870 -0.842 0.000 1.137 302 L CA 0.056 54.570 54.840 -0.544 0.000 0.863 302 L CB -0.207 41.588 42.059 -0.441 0.000 0.985 302 L HN 0.119 nan 8.230 nan 0.000 0.451 303 Q N 1.725 120.955 119.800 -0.950 0.000 2.330 303 Q HA -0.044 4.293 4.340 -0.005 0.000 0.279 303 Q C 0.244 175.887 176.000 -0.594 0.000 1.024 303 Q CA 0.510 55.635 55.803 -1.130 0.000 0.900 303 Q CB 0.386 28.771 28.738 -0.588 0.000 1.221 303 Q HN 0.151 nan 8.270 nan 0.000 0.396 304 K N 1.308 121.415 120.400 -0.489 0.000 3.547 304 K HA -0.215 4.102 4.320 -0.005 0.000 0.309 304 K C 0.182 176.638 176.600 -0.240 0.000 1.324 304 K CA 1.366 57.492 56.287 -0.269 0.000 0.988 304 K CB -0.731 31.648 32.500 -0.201 0.000 1.261 304 K HN 0.592 nan 8.250 nan 0.000 0.444 305 K N -0.378 119.827 120.400 -0.325 0.000 2.312 305 K HA 0.231 4.548 4.320 -0.005 0.000 0.206 305 K C 1.613 178.178 176.600 -0.058 0.000 1.121 305 K CA 0.568 56.741 56.287 -0.190 0.000 0.923 305 K CB 0.152 32.420 32.500 -0.386 0.000 1.162 305 K HN 0.050 nan 8.250 nan 0.000 0.478 306 I N -0.222 120.253 120.570 -0.159 0.000 4.312 306 I HA 0.078 4.245 4.170 -0.005 0.000 0.324 306 I C 0.037 176.301 176.117 0.245 0.000 1.298 306 I CA -0.096 61.240 61.300 0.060 0.000 1.231 306 I CB 0.559 38.611 38.000 0.087 0.000 1.152 306 I HN 0.113 nan 8.210 nan 0.000 0.421 307 Y N 0.000 120.319 120.300 0.031 0.000 2.660 307 Y HA 0.000 4.545 4.550 -0.009 0.000 0.201 307 Y CA 0.000 58.156 58.100 0.093 0.000 1.940 307 Y CB 0.000 38.492 38.460 0.053 0.000 1.050 307 Y HN 0.000 nan 8.280 nan 0.000 0.758