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 1e2t_1_C DATA FIRST_RESID 0 DATA SEQUENCE HMTSFLHAYF TRLHCQPLGV PTVEALRTLH LAHNCAIPFE NLDVLLPREI DATA SEQUENCE QLDETALEEK LLYARRGGYC FELNGLFERA LRDIGFNVRS LLGRVILSHP DATA SEQUENCE ASLPPRTHRL LLVDVEDEQW IADVGFGGQT LTAPLRLQAE IAQQTPHGEY DATA SEQUENCE RLMQEGSTWI LQFRHHEHWQ SMYCFDLGVQ QQSDHVMGNF WSAHWPQSHF DATA SEQUENCE RHHLLMCRHL PDGGKLTLTN FHFTRYHQGH AVEQVNVPDV PSLYQLLQQQ DATA SEQUENCE FGLGVNDVKH GFTEAELAAV MAAF 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.416 175.328 0.147 0.000 0.993 0 H CA 0.000 56.105 56.048 0.095 0.000 1.023 0 H CB 0.000 29.813 29.762 0.085 0.000 1.292 1 M N 3.782 123.470 119.600 0.146 0.000 2.215 1 M HA 0.122 4.602 4.480 0.000 0.000 0.251 1 M C -0.437 176.019 176.300 0.260 0.000 0.987 1 M CA -0.488 54.995 55.300 0.305 0.000 1.025 1 M CB 1.307 34.042 32.600 0.224 0.000 2.064 1 M HN 0.769 nan 8.290 nan 0.000 0.473 2 T N -0.635 114.156 114.554 0.396 0.000 2.813 2 T HA 0.163 4.513 4.350 0.000 0.000 0.297 2 T C 1.136 175.991 174.700 0.257 0.000 1.036 2 T CA 0.125 62.418 62.100 0.322 0.000 1.044 2 T CB 1.487 70.526 68.868 0.285 0.000 0.993 2 T HN 0.651 nan 8.240 nan 0.000 0.535 3 S N 0.737 116.572 115.700 0.226 0.000 2.374 3 S HA -0.167 4.303 4.470 0.000 0.000 0.227 3 S C 1.484 176.262 174.600 0.297 0.000 1.037 3 S CA 1.607 59.944 58.200 0.228 0.000 1.024 3 S CB -0.966 62.350 63.200 0.195 0.000 0.861 3 S HN 0.683 nan 8.310 nan 0.000 0.456 4 F N 1.853 121.884 119.950 0.134 0.000 2.022 4 F HA 0.030 4.557 4.527 0.000 0.000 0.293 4 F C 1.906 177.752 175.800 0.077 0.000 1.142 4 F CA 1.448 59.497 58.000 0.081 0.000 1.177 4 F CB -1.126 37.875 39.000 0.002 0.000 0.982 4 F HN 0.240 nan 8.300 nan 0.000 0.473 5 L N 0.843 122.018 121.223 -0.080 0.000 2.171 5 L HA -0.305 4.035 4.340 0.000 0.000 0.216 5 L C 2.365 179.143 176.870 -0.152 0.000 1.084 5 L CA 2.349 57.038 54.840 -0.253 0.000 0.771 5 L CB -1.560 40.543 42.059 0.073 0.000 0.890 5 L HN 0.500 nan 8.230 nan 0.000 0.437 6 H N -0.533 118.535 119.070 -0.003 0.000 2.269 6 H HA -0.085 4.471 4.556 0.000 0.000 0.299 6 H C 2.026 177.374 175.328 0.034 0.000 1.058 6 H CA 2.122 58.232 56.048 0.103 0.000 1.246 6 H CB -0.461 29.366 29.762 0.108 0.000 1.376 6 H HN 0.287 nan 8.280 nan 0.000 0.503 7 A N -0.450 122.221 122.820 -0.249 0.000 2.186 7 A HA -0.179 4.141 4.320 0.000 0.000 0.219 7 A C 2.225 179.635 177.584 -0.290 0.000 1.159 7 A CA 1.513 53.401 52.037 -0.249 0.000 0.680 7 A CB -1.251 17.790 19.000 0.068 0.000 0.787 7 A HN 0.697 nan 8.150 nan 0.000 0.467 8 Y N -0.327 119.615 120.300 -0.596 0.000 2.092 8 Y HA -0.159 4.391 4.550 0.000 0.000 0.282 8 Y C 1.871 177.518 175.900 -0.422 0.000 1.126 8 Y CA 1.698 59.387 58.100 -0.685 0.000 1.111 8 Y CB -0.770 37.075 38.460 -1.025 0.000 0.987 8 Y HN 0.287 nan 8.280 nan 0.000 0.489 9 F N 0.361 120.141 119.950 -0.284 0.000 2.120 9 F HA -0.247 4.280 4.527 0.000 0.000 0.300 9 F C 2.533 178.157 175.800 -0.294 0.000 1.095 9 F CA 1.970 59.802 58.000 -0.280 0.000 1.249 9 F CB -1.514 37.428 39.000 -0.098 0.000 0.995 9 F HN 0.015 nan 8.300 nan 0.000 0.480 10 T N -0.461 114.025 114.554 -0.114 0.000 2.684 10 T HA -0.265 4.086 4.350 0.000 0.000 0.267 10 T C 2.112 176.684 174.700 -0.214 0.000 1.036 10 T CA 1.738 63.744 62.100 -0.155 0.000 1.148 10 T CB -0.331 68.394 68.868 -0.239 0.000 0.863 10 T HN 0.188 nan 8.240 nan 0.000 0.436 11 R N 0.506 120.818 120.500 -0.313 0.000 2.115 11 R HA 0.136 4.476 4.340 0.000 0.000 0.226 11 R C 1.960 177.900 176.300 -0.601 0.000 1.100 11 R CA 0.708 56.561 56.100 -0.412 0.000 0.980 11 R CB -0.258 29.834 30.300 -0.347 0.000 0.875 11 R HN 0.355 nan 8.270 nan 0.000 0.445 12 L N 0.860 121.760 121.223 -0.538 0.000 2.610 12 L HA -0.006 4.334 4.340 0.000 0.000 0.232 12 L C -0.177 176.549 176.870 -0.241 0.000 1.149 12 L CA 0.103 54.667 54.840 -0.459 0.000 0.872 12 L CB -0.460 41.315 42.059 -0.475 0.000 0.992 12 L HN 0.398 nan 8.230 nan 0.000 0.447 13 H N -1.339 117.668 119.070 -0.105 0.000 2.626 13 H HA -0.201 4.355 4.556 0.000 0.000 0.317 13 H C 0.108 175.408 175.328 -0.047 0.000 1.140 13 H CA 0.749 56.761 56.048 -0.061 0.000 1.134 13 H CB -1.835 27.898 29.762 -0.047 0.000 1.486 13 H HN 0.457 nan 8.280 nan 0.000 0.417 14 C N 0.640 119.965 119.300 0.043 0.000 2.994 14 C HA 0.581 5.041 4.460 0.000 0.000 0.304 14 C C -0.032 174.924 174.990 -0.057 0.000 1.273 14 C CA -0.766 58.262 59.018 0.016 0.000 1.537 14 C CB 2.076 29.836 27.740 0.033 0.000 2.001 14 C HN 0.597 nan 8.230 nan 0.000 0.471 15 Q N 2.565 122.294 119.800 -0.119 0.000 2.261 15 Q HA 0.540 4.880 4.340 0.000 0.000 0.252 15 Q C -2.301 173.392 176.000 -0.511 0.000 0.915 15 Q CA -1.040 54.632 55.803 -0.219 0.000 0.915 15 Q CB 1.017 29.678 28.738 -0.127 0.000 1.204 15 Q HN 0.580 nan 8.270 nan 0.000 0.421 16 P HA -0.048 nan 4.420 nan 0.000 0.268 16 P C -1.143 175.798 177.300 -0.599 0.000 1.189 16 P CA 0.638 63.082 63.100 -1.093 0.000 0.771 16 P CB 0.397 31.829 31.700 -0.446 0.000 0.822 17 L N 1.149 122.115 121.223 -0.428 0.000 2.464 17 L HA 0.500 4.840 4.340 0.000 0.000 0.266 17 L C 1.016 177.990 176.870 0.173 0.000 0.965 17 L CA -0.224 54.612 54.840 -0.007 0.000 0.833 17 L CB 2.355 44.499 42.059 0.142 0.000 1.296 17 L HN 0.505 nan 8.230 nan 0.000 0.405 18 G N 1.906 110.780 108.800 0.123 0.000 2.944 18 G HA2 0.243 4.203 3.960 0.000 0.000 0.223 18 G HA3 0.243 4.203 3.960 0.000 0.000 0.223 18 G C -0.043 174.913 174.900 0.093 0.000 1.071 18 G CA 0.174 45.363 45.100 0.148 0.000 0.806 18 G HN 0.247 nan 8.290 nan 0.000 0.538 19 V N 3.511 123.457 119.914 0.054 0.000 2.328 19 V HA 0.315 4.435 4.120 0.000 0.000 0.278 19 V C -2.024 174.004 176.094 -0.111 0.000 1.021 19 V CA -1.832 60.454 62.300 -0.023 0.000 0.838 19 V CB 1.747 33.559 31.823 -0.019 0.000 0.999 19 V HN 0.106 nan 8.190 nan 0.000 0.447 20 P HA 0.142 nan 4.420 nan 0.000 0.266 20 P C -0.139 176.744 177.300 -0.694 0.000 1.419 20 P CA 0.386 62.899 63.100 -0.978 0.000 1.112 20 P CB 0.133 31.138 31.700 -1.157 0.000 1.438 21 T N -1.494 112.850 114.554 -0.349 0.000 2.883 21 T HA 0.242 4.592 4.350 0.000 0.000 0.296 21 T C 1.096 175.792 174.700 -0.006 0.000 1.117 21 T CA -0.742 61.277 62.100 -0.134 0.000 1.006 21 T CB 1.061 69.895 68.868 -0.055 0.000 1.191 21 T HN -0.107 nan 8.240 nan 0.000 0.508 22 V N 0.841 120.713 119.914 -0.070 0.000 2.380 22 V HA -0.135 3.985 4.120 0.000 0.000 0.251 22 V C 2.786 178.818 176.094 -0.103 0.000 1.063 22 V CA 2.498 64.671 62.300 -0.211 0.000 1.055 22 V CB -0.959 30.703 31.823 -0.268 0.000 0.657 22 V HN 1.007 nan 8.190 nan 0.000 0.455 23 E N 0.213 120.404 120.200 -0.014 0.000 2.106 23 E HA -0.126 4.224 4.350 0.000 0.000 0.192 23 E C 2.196 178.844 176.600 0.080 0.000 0.984 23 E CA 1.407 57.822 56.400 0.025 0.000 0.806 23 E CB -0.496 29.224 29.700 0.034 0.000 0.750 23 E HN 0.543 nan 8.360 nan 0.000 0.458 24 A N 0.625 123.528 122.820 0.139 0.000 1.902 24 A HA -0.162 4.158 4.320 0.000 0.000 0.217 24 A C 2.308 180.059 177.584 0.277 0.000 1.181 24 A CA 1.347 53.529 52.037 0.242 0.000 0.623 24 A CB -0.768 18.439 19.000 0.345 0.000 0.818 24 A HN 0.380 nan 8.150 nan 0.000 0.443 25 L N -1.033 120.356 121.223 0.277 0.000 1.994 25 L HA -0.193 4.147 4.340 0.000 0.000 0.208 25 L C 2.841 179.785 176.870 0.123 0.000 1.071 25 L CA 1.260 56.173 54.840 0.121 0.000 0.745 25 L CB -0.377 41.678 42.059 -0.006 0.000 0.892 25 L HN 0.347 nan 8.230 nan 0.000 0.431 26 R N -0.272 120.254 120.500 0.043 0.000 2.134 26 R HA -0.231 4.109 4.340 0.000 0.000 0.248 26 R C 2.140 178.504 176.300 0.108 0.000 1.143 26 R CA 2.355 58.480 56.100 0.042 0.000 0.957 26 R CB -1.461 28.847 30.300 0.015 0.000 0.867 26 R HN 0.607 nan 8.270 nan 0.000 0.441 27 T N -0.968 113.656 114.554 0.117 0.000 2.809 27 T HA 0.024 4.374 4.350 0.000 0.000 0.260 27 T C 2.290 177.072 174.700 0.137 0.000 1.039 27 T CA 0.528 62.700 62.100 0.120 0.000 1.141 27 T CB -0.521 68.407 68.868 0.100 0.000 0.869 27 T HN 0.101 nan 8.240 nan 0.000 0.437 28 L N 0.563 121.885 121.223 0.166 0.000 2.043 28 L HA -0.200 4.140 4.340 0.000 0.000 0.212 28 L C 3.078 179.965 176.870 0.027 0.000 1.075 28 L CA 1.869 56.795 54.840 0.143 0.000 0.752 28 L CB -0.804 41.403 42.059 0.246 0.000 0.891 28 L HN 0.431 nan 8.230 nan 0.000 0.432 29 H N 0.327 119.396 119.070 -0.002 0.000 2.267 29 H HA -0.216 4.340 4.556 0.000 0.000 0.297 29 H C 2.334 177.644 175.328 -0.030 0.000 1.080 29 H CA 2.078 58.089 56.048 -0.062 0.000 1.278 29 H CB -0.265 29.558 29.762 0.102 0.000 1.365 29 H HN 0.254 nan 8.280 nan 0.000 0.489 30 L N 0.162 121.542 121.223 0.262 0.000 2.083 30 L HA -0.186 4.154 4.340 0.000 0.000 0.209 30 L C 2.846 179.798 176.870 0.137 0.000 1.083 30 L CA 1.164 56.132 54.840 0.214 0.000 0.752 30 L CB -0.553 41.614 42.059 0.180 0.000 0.899 30 L HN 0.337 nan 8.230 nan 0.000 0.433 31 A N -0.703 122.165 122.820 0.080 0.000 1.859 31 A HA -0.368 3.952 4.320 0.000 0.000 0.217 31 A C 2.022 179.581 177.584 -0.043 0.000 1.198 31 A CA 2.202 54.245 52.037 0.011 0.000 0.629 31 A CB -1.166 17.816 19.000 -0.029 0.000 0.830 31 A HN 0.624 nan 8.150 nan 0.000 0.446 32 H N -0.231 118.710 119.070 -0.216 0.000 2.319 32 H HA -0.173 4.383 4.556 0.000 0.000 0.297 32 H C 1.997 177.223 175.328 -0.170 0.000 1.097 32 H CA 2.144 58.020 56.048 -0.287 0.000 1.285 32 H CB -0.229 29.212 29.762 -0.535 0.000 1.368 32 H HN 0.647 nan 8.280 nan 0.000 0.495 33 N N -1.186 117.572 118.700 0.097 0.000 2.430 33 N HA -0.152 4.588 4.740 0.000 0.000 0.186 33 N C 1.061 176.621 175.510 0.083 0.000 1.032 33 N CA 1.066 54.149 53.050 0.054 0.000 0.893 33 N CB 0.104 38.665 38.487 0.124 0.000 0.957 33 N HN 0.361 nan 8.380 nan 0.000 0.442 34 C N -1.296 118.064 119.300 0.099 0.000 2.935 34 C HA 0.411 4.871 4.460 0.000 0.000 0.308 34 C C 2.498 177.530 174.990 0.070 0.000 1.263 34 C CA -0.352 58.741 59.018 0.124 0.000 1.738 34 C CB -0.513 27.310 27.740 0.138 0.000 2.237 34 C HN 0.473 nan 8.230 nan 0.000 0.600 35 A N 0.764 123.570 122.820 -0.024 0.000 1.862 35 A HA 0.321 4.641 4.320 0.000 0.000 0.211 35 A C 0.821 178.353 177.584 -0.088 0.000 1.220 35 A CA 0.741 52.718 52.037 -0.100 0.000 0.616 35 A CB -0.378 18.457 19.000 -0.275 0.000 0.878 35 A HN 0.488 nan 8.150 nan 0.000 0.453 36 I N 2.985 123.473 120.570 -0.137 0.000 2.281 36 I HA 0.198 4.368 4.170 0.000 0.000 0.293 36 I C -2.141 174.007 176.117 0.053 0.000 1.085 36 I CA -1.993 59.259 61.300 -0.079 0.000 1.257 36 I CB 0.965 38.852 38.000 -0.189 0.000 1.430 36 I HN 0.236 nan 8.210 nan 0.000 0.489 37 P HA -0.043 nan 4.420 nan 0.000 0.270 37 P C -0.772 176.604 177.300 0.127 0.000 1.223 37 P CA -0.138 63.056 63.100 0.158 0.000 0.785 37 P CB 0.796 32.622 31.700 0.210 0.000 0.923 38 F N 1.670 121.641 119.950 0.034 0.000 2.404 38 F HA 0.336 4.863 4.527 0.000 0.000 0.358 38 F C 0.281 176.073 175.800 -0.013 0.000 1.120 38 F CA -0.044 57.969 58.000 0.022 0.000 1.144 38 F CB 0.505 39.521 39.000 0.027 0.000 1.133 38 F HN 0.312 nan 8.300 nan 0.000 0.495 39 E N 5.342 125.241 120.200 -0.501 0.000 2.390 39 E HA 0.206 4.556 4.350 0.000 0.000 0.277 39 E C -1.517 174.761 176.600 -0.537 0.000 0.939 39 E CA -0.631 55.556 56.400 -0.355 0.000 0.769 39 E CB 1.704 31.271 29.700 -0.221 0.000 1.251 39 E HN 0.709 nan 8.360 nan 0.000 0.450 40 N N 4.382 122.870 118.700 -0.353 0.000 2.451 40 N HA 0.015 4.755 4.740 0.000 0.000 0.271 40 N C 0.664 175.991 175.510 -0.305 0.000 1.410 40 N CA -0.280 52.525 53.050 -0.408 0.000 0.884 40 N CB 0.170 38.618 38.487 -0.064 0.000 1.332 40 N HN 0.366 nan 8.380 nan 0.000 0.498 41 L N 1.223 122.257 121.223 -0.316 0.000 2.201 41 L HA 0.076 4.416 4.340 0.000 0.000 0.212 41 L C 0.645 177.308 176.870 -0.345 0.000 1.105 41 L CA 1.732 56.377 54.840 -0.325 0.000 0.775 41 L CB -0.685 41.125 42.059 -0.415 0.000 0.913 41 L HN 0.017 nan 8.230 nan 0.000 0.440 42 D N -1.622 118.565 120.400 -0.354 0.000 2.312 42 D HA -0.102 4.538 4.640 0.000 0.000 0.211 42 D C 2.216 178.350 176.300 -0.276 0.000 0.964 42 D CA 0.735 54.553 54.000 -0.303 0.000 0.877 42 D CB 0.192 40.811 40.800 -0.302 0.000 0.924 42 D HN 0.205 nan 8.370 nan 0.000 0.515 43 V N 0.278 120.010 119.914 -0.304 0.000 2.488 43 V HA -0.115 4.005 4.120 0.000 0.000 0.246 43 V C 2.196 178.164 176.094 -0.211 0.000 1.046 43 V CA 1.024 63.164 62.300 -0.267 0.000 1.053 43 V CB -0.253 31.428 31.823 -0.237 0.000 0.679 43 V HN 0.243 nan 8.190 nan 0.000 0.458 44 L N 0.007 121.122 121.223 -0.180 0.000 2.068 44 L HA 0.051 4.391 4.340 0.000 0.000 0.204 44 L C 0.895 177.659 176.870 -0.176 0.000 1.076 44 L CA 0.561 55.311 54.840 -0.150 0.000 0.753 44 L CB -0.547 41.446 42.059 -0.110 0.000 0.910 44 L HN 0.317 nan 8.230 nan 0.000 0.439 45 L N -0.394 120.710 121.223 -0.198 0.000 2.315 45 L HA 0.369 4.709 4.340 0.000 0.000 0.283 45 L C -2.333 174.449 176.870 -0.146 0.000 1.089 45 L CA -1.986 52.753 54.840 -0.168 0.000 0.833 45 L CB -0.906 41.044 42.059 -0.183 0.000 1.170 45 L HN -0.174 nan 8.230 nan 0.000 0.442 46 P HA 0.029 nan 4.420 nan 0.000 0.261 46 P C -0.568 176.689 177.300 -0.071 0.000 1.183 46 P CA 0.137 63.184 63.100 -0.087 0.000 0.761 46 P CB 0.560 32.231 31.700 -0.049 0.000 0.785 47 R N 2.340 122.793 120.500 -0.078 0.000 3.008 47 R HA 0.085 4.425 4.340 0.000 0.000 0.284 47 R C -0.598 175.665 176.300 -0.062 0.000 1.187 47 R CA -0.463 55.600 56.100 -0.060 0.000 1.139 47 R CB 0.962 31.209 30.300 -0.088 0.000 1.273 47 R HN 0.335 nan 8.270 nan 0.000 0.410 48 E N 3.999 124.196 120.200 -0.004 0.000 2.481 48 E HA -0.016 4.334 4.350 0.000 0.000 0.263 48 E C 0.076 176.656 176.600 -0.034 0.000 0.992 48 E CA 0.553 56.967 56.400 0.023 0.000 0.938 48 E CB 0.642 30.378 29.700 0.061 0.000 0.933 48 E HN 0.448 nan 8.360 nan 0.000 0.453 49 I N 4.656 125.213 120.570 -0.021 0.000 2.307 49 I HA 0.006 4.176 4.170 0.000 0.000 0.287 49 I C 0.593 176.699 176.117 -0.018 0.000 1.054 49 I CA -0.569 60.697 61.300 -0.058 0.000 1.218 49 I CB 0.524 38.492 38.000 -0.052 0.000 1.398 49 I HN 0.087 nan 8.210 nan 0.000 0.475 50 Q N 6.521 126.303 119.800 -0.031 0.000 2.354 50 Q HA 0.323 4.663 4.340 0.000 0.000 0.244 50 Q C 0.297 176.293 176.000 -0.007 0.000 0.969 50 Q CA -0.113 55.685 55.803 -0.008 0.000 0.885 50 Q CB 2.040 30.780 28.738 0.003 0.000 1.241 50 Q HN 0.682 nan 8.270 nan 0.000 0.461 51 L N 0.838 122.058 121.223 -0.004 0.000 3.069 51 L HA 0.141 4.481 4.340 0.000 0.000 0.271 51 L C 0.121 176.983 176.870 -0.014 0.000 1.201 51 L CA -0.186 54.654 54.840 -0.000 0.000 1.015 51 L CB 0.407 42.470 42.059 0.007 0.000 1.371 51 L HN 0.622 nan 8.230 nan 0.000 0.574 52 D N 1.096 121.485 120.400 -0.018 0.000 2.304 52 D HA 0.027 4.667 4.640 0.000 0.000 0.250 52 D C -0.058 176.209 176.300 -0.055 0.000 1.107 52 D CA -0.422 53.558 54.000 -0.033 0.000 0.885 52 D CB 1.170 41.956 40.800 -0.024 0.000 1.192 52 D HN 0.256 nan 8.370 nan 0.000 0.436 53 E N 1.362 121.505 120.200 -0.095 0.000 2.341 53 E HA 0.106 4.456 4.350 0.000 0.000 0.256 53 E C -0.324 176.204 176.600 -0.120 0.000 1.125 53 E CA -0.214 56.089 56.400 -0.161 0.000 0.939 53 E CB 0.458 30.004 29.700 -0.256 0.000 0.991 53 E HN 0.595 nan 8.360 nan 0.000 0.458 54 T N 1.534 116.040 114.554 -0.079 0.000 5.004 54 T HA -0.068 4.282 4.350 0.000 0.000 0.287 54 T C 1.223 175.932 174.700 0.015 0.000 2.035 54 T CA 0.230 62.315 62.100 -0.025 0.000 3.248 54 T CB -1.276 67.590 68.868 -0.002 0.000 0.558 54 T HN 0.474 nan 8.240 nan 0.000 0.568 55 A N 1.116 123.952 122.820 0.026 0.000 1.897 55 A HA 0.299 4.619 4.320 0.000 0.000 0.215 55 A C 2.104 179.734 177.584 0.075 0.000 1.181 55 A CA 1.384 53.472 52.037 0.085 0.000 0.620 55 A CB -0.751 18.285 19.000 0.060 0.000 0.821 55 A HN 0.509 nan 8.150 nan 0.000 0.443 56 L N -0.644 120.586 121.223 0.012 0.000 2.042 56 L HA -0.241 4.099 4.340 0.000 0.000 0.210 56 L C 2.701 179.579 176.870 0.012 0.000 1.076 56 L CA 2.031 56.875 54.840 0.007 0.000 0.749 56 L CB -0.531 41.516 42.059 -0.021 0.000 0.893 56 L HN 0.609 nan 8.230 nan 0.000 0.432 57 E N 0.455 120.639 120.200 -0.026 0.000 2.031 57 E HA -0.254 4.096 4.350 0.000 0.000 0.193 57 E C 1.945 178.381 176.600 -0.273 0.000 0.994 57 E CA 1.539 57.887 56.400 -0.086 0.000 0.800 57 E CB 0.055 29.704 29.700 -0.085 0.000 0.752 57 E HN 0.506 nan 8.360 nan 0.000 0.447 58 E N 0.109 120.228 120.200 -0.134 0.000 2.265 58 E HA -0.171 4.179 4.350 0.000 0.000 0.196 58 E C 1.964 178.611 176.600 0.079 0.000 0.996 58 E CA 0.676 57.050 56.400 -0.044 0.000 0.832 58 E CB 0.069 29.799 29.700 0.051 0.000 0.756 58 E HN 0.127 nan 8.360 nan 0.000 0.491 59 K N 0.614 121.139 120.400 0.208 0.000 2.121 59 K HA 0.047 4.367 4.320 0.000 0.000 0.203 59 K C 2.041 178.725 176.600 0.140 0.000 1.041 59 K CA 0.218 56.724 56.287 0.365 0.000 0.969 59 K CB 0.238 32.834 32.500 0.160 0.000 0.799 59 K HN 0.048 nan 8.250 nan 0.000 0.456 60 L N 1.138 122.392 121.223 0.052 0.000 2.131 60 L HA -0.072 4.268 4.340 0.000 0.000 0.206 60 L C 2.165 179.019 176.870 -0.025 0.000 1.087 60 L CA 0.728 55.578 54.840 0.015 0.000 0.767 60 L CB -0.212 41.864 42.059 0.029 0.000 0.917 60 L HN 0.191 nan 8.230 nan 0.000 0.441 61 L N -2.102 119.076 121.223 -0.074 0.000 2.228 61 L HA -0.041 4.299 4.340 0.000 0.000 0.196 61 L C 2.605 179.486 176.870 0.018 0.000 1.162 61 L CA 0.430 55.202 54.840 -0.113 0.000 0.801 61 L CB -0.953 40.952 42.059 -0.257 0.000 0.983 61 L HN 0.005 nan 8.230 nan 0.000 0.471 62 Y N 0.991 121.303 120.300 0.020 0.000 2.151 62 Y HA -0.182 4.368 4.550 0.000 0.000 0.284 62 Y C 2.549 178.448 175.900 -0.003 0.000 1.166 62 Y CA 0.805 58.906 58.100 0.002 0.000 1.163 62 Y CB -1.263 37.197 38.460 -0.001 0.000 0.974 62 Y HN 0.199 nan 8.280 nan 0.000 0.511 63 A N -0.411 122.509 122.820 0.168 0.000 2.251 63 A HA 0.158 4.478 4.320 0.000 0.000 0.209 63 A C 0.967 178.606 177.584 0.091 0.000 1.187 63 A CA 0.097 52.203 52.037 0.115 0.000 0.823 63 A CB -0.586 18.494 19.000 0.133 0.000 0.846 63 A HN 0.405 nan 8.150 nan 0.000 0.486 64 R N -0.785 119.759 120.500 0.073 0.000 3.336 64 R HA -0.159 4.181 4.340 0.000 0.000 0.260 64 R C -0.244 176.089 176.300 0.054 0.000 1.032 64 R CA 0.978 57.102 56.100 0.040 0.000 0.693 64 R CB -1.716 28.602 30.300 0.031 0.000 1.134 64 R HN 0.608 nan 8.270 nan 0.000 0.433 65 R N -0.763 119.777 120.500 0.065 0.000 2.875 65 R HA 0.684 5.024 4.340 0.000 0.000 0.251 65 R C 0.825 177.136 176.300 0.018 0.000 1.123 65 R CA -0.344 55.796 56.100 0.066 0.000 1.064 65 R CB 1.297 31.654 30.300 0.094 0.000 1.205 65 R HN 0.171 nan 8.270 nan 0.000 0.503 66 G N -1.261 107.527 108.800 -0.019 0.000 2.820 66 G HA2 0.687 4.647 3.960 0.000 0.000 0.291 66 G HA3 0.687 4.647 3.960 0.000 0.000 0.291 66 G C -0.790 174.016 174.900 -0.156 0.000 1.323 66 G CA -0.359 44.702 45.100 -0.065 0.000 1.055 66 G HN 0.648 nan 8.290 nan 0.000 0.520 67 G N -1.922 106.746 108.800 -0.221 0.000 2.570 67 G HA2 0.629 4.589 3.960 0.000 0.000 0.310 67 G HA3 0.629 4.589 3.960 0.000 0.000 0.310 67 G C -1.380 173.255 174.900 -0.441 0.000 1.266 67 G CA -0.003 44.897 45.100 -0.335 0.000 0.825 67 G HN 1.161 nan 8.290 nan 0.000 0.483 68 Y N -2.103 117.924 120.300 -0.456 0.000 2.965 68 Y HA 0.626 5.176 4.550 0.000 0.000 0.310 68 Y C 1.791 177.553 175.900 -0.228 0.000 1.480 68 Y CA -1.363 56.416 58.100 -0.535 0.000 1.094 68 Y CB -0.365 37.642 38.460 -0.755 0.000 1.377 68 Y HN 0.780 nan 8.280 nan 0.000 0.514 69 C N 0.808 120.035 119.300 -0.122 0.000 2.170 69 C HA -0.392 4.068 4.460 0.000 0.000 0.240 69 C C 2.455 177.175 174.990 -0.450 0.000 1.059 69 C CA 2.180 60.930 59.018 -0.445 0.000 1.810 69 C CB -2.050 25.037 27.740 -1.087 0.000 1.640 69 C HN 0.823 nan 8.230 nan 0.000 0.374 70 F N 1.653 121.489 119.950 -0.190 0.000 2.063 70 F HA -0.178 4.349 4.527 0.000 0.000 0.298 70 F C 2.421 178.167 175.800 -0.090 0.000 1.109 70 F CA 2.280 60.182 58.000 -0.163 0.000 1.212 70 F CB -1.204 37.736 39.000 -0.101 0.000 0.973 70 F HN 0.472 nan 8.300 nan 0.000 0.480 71 E N 0.477 120.793 120.200 0.193 0.000 2.015 71 E HA -0.152 4.198 4.350 0.000 0.000 0.191 71 E C 2.362 178.999 176.600 0.061 0.000 0.991 71 E CA 1.299 57.755 56.400 0.093 0.000 0.802 71 E CB -0.522 29.212 29.700 0.057 0.000 0.759 71 E HN 0.315 nan 8.360 nan 0.000 0.447 72 L N 1.444 122.707 121.223 0.066 0.000 1.956 72 L HA -0.259 4.081 4.340 0.000 0.000 0.216 72 L C 2.222 179.121 176.870 0.048 0.000 1.073 72 L CA 1.188 56.089 54.840 0.103 0.000 0.762 72 L CB -0.764 41.355 42.059 0.100 0.000 0.889 72 L HN 0.188 nan 8.230 nan 0.000 0.433 73 N N 0.250 118.922 118.700 -0.047 0.000 2.289 73 N HA -0.127 4.613 4.740 0.000 0.000 0.184 73 N C 1.787 177.240 175.510 -0.095 0.000 1.016 73 N CA 1.405 54.400 53.050 -0.092 0.000 0.872 73 N CB -0.327 38.035 38.487 -0.210 0.000 0.973 73 N HN 0.459 nan 8.380 nan 0.000 0.433 74 G N 1.363 110.113 108.800 -0.083 0.000 2.418 74 G HA2 -0.192 3.768 3.960 0.000 0.000 0.217 74 G HA3 -0.192 3.768 3.960 0.000 0.000 0.217 74 G C 1.616 176.484 174.900 -0.054 0.000 1.158 74 G CA 0.337 45.382 45.100 -0.093 0.000 0.771 74 G HN 0.221 nan 8.290 nan 0.000 0.545 75 L N -0.632 120.615 121.223 0.040 0.000 2.044 75 L HA 0.210 4.550 4.340 0.000 0.000 0.205 75 L C 2.383 179.346 176.870 0.155 0.000 1.075 75 L CA 1.257 56.166 54.840 0.115 0.000 0.747 75 L CB -0.598 41.605 42.059 0.239 0.000 0.903 75 L HN 0.163 nan 8.230 nan 0.000 0.435 76 F N 1.034 120.986 119.950 0.003 0.000 2.126 76 F HA -0.226 4.301 4.527 0.000 0.000 0.299 76 F C 2.501 178.186 175.800 -0.191 0.000 1.096 76 F CA 1.980 59.921 58.000 -0.099 0.000 1.255 76 F CB -0.737 38.084 39.000 -0.298 0.000 0.997 76 F HN 0.427 nan 8.300 nan 0.000 0.479 77 E N 0.194 120.304 120.200 -0.150 0.000 2.070 77 E HA -0.302 4.048 4.350 0.000 0.000 0.197 77 E C 2.566 179.061 176.600 -0.175 0.000 1.004 77 E CA 1.541 57.789 56.400 -0.252 0.000 0.805 77 E CB -0.364 29.214 29.700 -0.204 0.000 0.744 77 E HN 0.386 nan 8.360 nan 0.000 0.451 78 R N 0.149 120.558 120.500 -0.152 0.000 2.083 78 R HA -0.205 4.135 4.340 0.000 0.000 0.237 78 R C 2.288 178.544 176.300 -0.072 0.000 1.137 78 R CA 1.517 57.505 56.100 -0.185 0.000 0.951 78 R CB -0.423 29.617 30.300 -0.432 0.000 0.851 78 R HN 0.244 nan 8.270 nan 0.000 0.434 79 A N 1.432 124.229 122.820 -0.039 0.000 1.842 79 A HA -0.214 4.106 4.320 0.000 0.000 0.217 79 A C 2.258 179.807 177.584 -0.059 0.000 1.206 79 A CA 1.839 53.772 52.037 -0.174 0.000 0.630 79 A CB -1.014 17.451 19.000 -0.890 0.000 0.839 79 A HN 0.391 nan 8.150 nan 0.000 0.447 80 L N -0.993 120.173 121.223 -0.094 0.000 2.089 80 L HA -0.292 4.048 4.340 0.000 0.000 0.213 80 L C 2.825 179.739 176.870 0.073 0.000 1.079 80 L CA 2.115 56.862 54.840 -0.155 0.000 0.758 80 L CB -0.581 41.178 42.059 -0.500 0.000 0.891 80 L HN 0.562 nan 8.230 nan 0.000 0.433 81 R N 0.466 120.970 120.500 0.006 0.000 2.062 81 R HA -0.172 4.168 4.340 0.000 0.000 0.231 81 R C 1.814 178.158 176.300 0.074 0.000 1.136 81 R CA 2.060 58.185 56.100 0.041 0.000 0.948 81 R CB -0.164 30.122 30.300 -0.025 0.000 0.845 81 R HN 0.234 nan 8.270 nan 0.000 0.430 82 D N 0.237 120.678 120.400 0.067 0.000 2.218 82 D HA -0.114 4.526 4.640 0.000 0.000 0.204 82 D C 1.585 177.967 176.300 0.137 0.000 0.976 82 D CA 1.075 55.129 54.000 0.090 0.000 0.853 82 D CB 0.045 40.931 40.800 0.142 0.000 0.939 82 D HN 0.351 nan 8.370 nan 0.000 0.481 83 I N -0.921 119.774 120.570 0.209 0.000 3.111 83 I HA 0.043 4.213 4.170 0.000 0.000 0.272 83 I C 1.615 177.867 176.117 0.225 0.000 1.268 83 I CA 0.635 62.113 61.300 0.297 0.000 1.467 83 I CB 0.109 38.389 38.000 0.467 0.000 1.087 83 I HN 0.184 nan 8.210 nan 0.000 0.467 84 G N 0.272 109.180 108.800 0.181 0.000 2.184 84 G HA2 -0.238 3.722 3.960 0.000 0.000 0.206 84 G HA3 -0.238 3.722 3.960 0.000 0.000 0.206 84 G C 0.286 175.222 174.900 0.061 0.000 0.995 84 G CA -0.614 44.528 45.100 0.071 0.000 0.651 84 G HN 0.136 nan 8.290 nan 0.000 0.511 85 F N 0.997 120.952 119.950 0.009 0.000 2.456 85 F HA 0.364 4.891 4.527 0.000 0.000 0.306 85 F C 1.232 177.023 175.800 -0.015 0.000 1.278 85 F CA 0.303 58.300 58.000 -0.005 0.000 1.264 85 F CB 0.391 39.376 39.000 -0.024 0.000 1.253 85 F HN 0.075 nan 8.300 nan 0.000 0.554 86 N N 0.631 119.460 118.700 0.215 0.000 2.558 86 N HA 0.510 5.250 4.740 0.000 0.000 0.242 86 N C -1.826 173.737 175.510 0.088 0.000 0.979 86 N CA -0.273 52.844 53.050 0.111 0.000 0.931 86 N CB 0.632 39.170 38.487 0.086 0.000 1.122 86 N HN 0.376 nan 8.380 nan 0.000 0.508 87 V N 1.025 120.960 119.914 0.035 0.000 3.040 87 V HA 0.775 4.895 4.120 0.000 0.000 0.312 87 V C -0.781 175.294 176.094 -0.032 0.000 1.115 87 V CA -1.078 61.207 62.300 -0.026 0.000 0.998 87 V CB 1.944 33.697 31.823 -0.118 0.000 1.042 87 V HN 0.672 nan 8.190 nan 0.000 0.433 88 R N 0.525 120.999 120.500 -0.043 0.000 2.629 88 R HA 0.689 5.029 4.340 0.000 0.000 0.266 88 R C -0.927 175.352 176.300 -0.034 0.000 1.051 88 R CA -0.579 55.508 56.100 -0.023 0.000 0.895 88 R CB 1.491 31.795 30.300 0.008 0.000 1.246 88 R HN 0.615 nan 8.270 nan 0.000 0.459 89 S N 1.301 117.002 115.700 0.001 0.000 2.645 89 S HA 0.569 5.039 4.470 0.000 0.000 0.266 89 S C -0.073 174.554 174.600 0.044 0.000 1.258 89 S CA -0.577 57.624 58.200 0.002 0.000 0.990 89 S CB 0.476 63.724 63.200 0.079 0.000 0.967 89 S HN 0.360 nan 8.310 nan 0.000 0.556 90 L N 0.952 122.178 121.223 0.006 0.000 2.393 90 L HA 0.593 4.933 4.340 0.000 0.000 0.260 90 L C -1.220 175.662 176.870 0.020 0.000 1.002 90 L CA -0.713 54.147 54.840 0.034 0.000 0.818 90 L CB 1.416 43.476 42.059 0.002 0.000 1.369 90 L HN 0.387 nan 8.230 nan 0.000 0.412 91 L N 0.649 121.918 121.223 0.076 0.000 2.346 91 L HA 0.862 5.202 4.340 0.000 0.000 0.274 91 L C 0.129 177.057 176.870 0.097 0.000 1.007 91 L CA -0.367 54.509 54.840 0.059 0.000 0.818 91 L CB 2.036 44.145 42.059 0.083 0.000 1.284 91 L HN 0.747 nan 8.230 nan 0.000 0.424 92 G N 1.700 110.529 108.800 0.049 0.000 2.798 92 G HA2 0.691 4.651 3.960 0.000 0.000 0.286 92 G HA3 0.691 4.651 3.960 0.000 0.000 0.286 92 G C -1.422 173.524 174.900 0.077 0.000 1.389 92 G CA -0.790 44.388 45.100 0.130 0.000 0.894 92 G HN 0.481 nan 8.290 nan 0.000 0.488 93 R N -0.270 120.303 120.500 0.122 0.000 2.387 93 R HA 0.476 4.816 4.340 0.000 0.000 0.314 93 R C -0.843 175.549 176.300 0.153 0.000 0.958 93 R CA -0.685 55.476 56.100 0.103 0.000 0.846 93 R CB 2.408 32.754 30.300 0.077 0.000 1.147 93 R HN 0.242 nan 8.270 nan 0.000 0.447 94 V N 5.781 125.793 119.914 0.163 0.000 2.421 94 V HA 0.040 4.160 4.120 0.000 0.000 0.271 94 V C 1.347 177.563 176.094 0.203 0.000 1.031 94 V CA 0.299 62.746 62.300 0.246 0.000 1.032 94 V CB 0.116 32.095 31.823 0.260 0.000 1.009 94 V HN 0.770 nan 8.190 nan 0.000 0.477 95 I N 2.144 122.838 120.570 0.206 0.000 3.974 95 I HA 0.192 4.362 4.170 0.000 0.000 0.334 95 I C 1.539 177.719 176.117 0.107 0.000 1.437 95 I CA 0.040 61.409 61.300 0.115 0.000 1.113 95 I CB 0.025 38.054 38.000 0.048 0.000 1.063 95 I HN 0.423 nan 8.210 nan 0.000 0.400 96 L N 1.919 123.249 121.223 0.178 0.000 1.976 96 L HA -0.269 4.071 4.340 0.000 0.000 0.223 96 L C 2.860 179.805 176.870 0.126 0.000 1.081 96 L CA 2.572 57.513 54.840 0.168 0.000 0.784 96 L CB -0.610 41.575 42.059 0.211 0.000 0.896 96 L HN 0.577 nan 8.230 nan 0.000 0.438 97 S N -1.828 113.938 115.700 0.110 0.000 2.571 97 S HA -0.250 4.220 4.470 0.000 0.000 0.245 97 S C 0.818 175.525 174.600 0.178 0.000 0.976 97 S CA 0.571 58.834 58.200 0.103 0.000 0.954 97 S CB -0.664 62.581 63.200 0.075 0.000 0.756 97 S HN 0.597 nan 8.310 nan 0.000 0.535 98 H N 1.262 120.361 119.070 0.049 0.000 2.765 98 H HA -0.065 4.491 4.556 0.000 0.000 0.332 98 H C -2.660 172.694 175.328 0.042 0.000 1.180 98 H CA 0.479 56.551 56.048 0.040 0.000 1.142 98 H CB -1.901 27.874 29.762 0.021 0.000 1.576 98 H HN 0.388 nan 8.280 nan 0.000 0.420 99 P HA 0.238 nan 4.420 nan 0.000 0.274 99 P C 0.724 178.103 177.300 0.131 0.000 1.231 99 P CA 0.511 63.690 63.100 0.133 0.000 0.790 99 P CB 0.587 32.348 31.700 0.102 0.000 0.951 100 A N 1.622 124.509 122.820 0.112 0.000 1.902 100 A HA -0.029 4.291 4.320 0.000 0.000 0.217 100 A C 0.874 178.498 177.584 0.067 0.000 1.181 100 A CA 1.793 53.885 52.037 0.092 0.000 0.623 100 A CB -0.916 18.129 19.000 0.075 0.000 0.818 100 A HN 0.645 nan 8.150 nan 0.000 0.443 101 S N -1.648 114.087 115.700 0.058 0.000 2.536 101 S HA 0.623 5.093 4.470 0.000 0.000 0.287 101 S C -0.708 173.907 174.600 0.025 0.000 1.101 101 S CA -0.939 57.282 58.200 0.035 0.000 0.950 101 S CB 1.209 64.427 63.200 0.031 0.000 1.056 101 S HN 0.126 nan 8.310 nan 0.000 0.481 102 L N 2.636 123.862 121.223 0.006 0.000 2.653 102 L HA 0.209 4.549 4.340 0.000 0.000 0.288 102 L C -1.990 174.868 176.870 -0.020 0.000 1.243 102 L CA -0.054 54.784 54.840 -0.003 0.000 0.906 102 L CB -0.935 41.115 42.059 -0.015 0.000 1.154 102 L HN 0.587 nan 8.230 nan 0.000 0.498 103 P HA 0.407 nan 4.420 nan 0.000 0.280 103 P C -2.522 174.703 177.300 -0.125 0.000 1.272 103 P CA -1.273 61.794 63.100 -0.053 0.000 0.819 103 P CB 0.269 31.985 31.700 0.027 0.000 1.122 104 P HA 0.166 nan 4.420 nan 0.000 0.277 104 P C -0.624 176.560 177.300 -0.193 0.000 1.276 104 P CA -0.249 62.642 63.100 -0.349 0.000 0.788 104 P CB 0.586 31.832 31.700 -0.757 0.000 1.114 105 R N 0.064 120.474 120.500 -0.151 0.000 3.247 105 R HA 0.174 4.514 4.340 0.000 0.000 0.212 105 R C 0.930 177.258 176.300 0.047 0.000 1.604 105 R CA 0.054 56.138 56.100 -0.027 0.000 1.279 105 R CB -0.948 29.347 30.300 -0.008 0.000 1.277 105 R HN 0.431 nan 8.270 nan 0.000 0.669 106 T N -0.496 114.108 114.554 0.083 0.000 3.014 106 T HA -0.080 4.270 4.350 0.000 0.000 0.263 106 T C 0.183 174.963 174.700 0.135 0.000 1.078 106 T CA 0.935 63.163 62.100 0.212 0.000 1.135 106 T CB -0.121 68.895 68.868 0.248 0.000 0.895 106 T HN 0.449 nan 8.240 nan 0.000 0.480 107 H N 1.515 120.534 119.070 -0.085 0.000 2.459 107 H HA 0.590 5.146 4.556 0.000 0.000 0.332 107 H C -0.029 175.135 175.328 -0.274 0.000 1.094 107 H CA -0.918 54.971 56.048 -0.267 0.000 1.224 107 H CB 0.683 30.286 29.762 -0.265 0.000 1.449 107 H HN -0.005 nan 8.280 nan 0.000 0.484 108 R N 3.835 123.758 120.500 -0.963 0.000 2.573 108 R HA 0.577 4.917 4.340 0.000 0.000 0.272 108 R C -1.331 174.445 176.300 -0.874 0.000 1.009 108 R CA -0.748 54.957 56.100 -0.659 0.000 1.059 108 R CB 0.573 30.545 30.300 -0.546 0.000 1.112 108 R HN 0.590 nan 8.270 nan 0.000 0.517 109 L N -0.156 120.770 121.223 -0.495 0.000 2.838 109 L HA 0.497 4.837 4.340 0.000 0.000 0.266 109 L C -1.971 174.726 176.870 -0.289 0.000 1.040 109 L CA -0.963 53.641 54.840 -0.393 0.000 0.906 109 L CB 0.936 42.774 42.059 -0.368 0.000 1.501 109 L HN 0.489 nan 8.230 nan 0.000 0.407 110 L N 1.236 122.304 121.223 -0.258 0.000 2.330 110 L HA 0.754 5.094 4.340 0.000 0.000 0.271 110 L C -1.074 175.694 176.870 -0.169 0.000 1.013 110 L CA -0.828 53.869 54.840 -0.239 0.000 0.816 110 L CB 1.940 43.782 42.059 -0.362 0.000 1.287 110 L HN 0.673 nan 8.230 nan 0.000 0.435 111 L N 2.917 124.077 121.223 -0.106 0.000 2.349 111 L HA 0.650 4.990 4.340 0.000 0.000 0.278 111 L C -0.956 175.914 176.870 -0.001 0.000 0.996 111 L CA -0.283 54.545 54.840 -0.019 0.000 0.825 111 L CB 1.799 43.879 42.059 0.035 0.000 1.243 111 L HN 0.256 nan 8.230 nan 0.000 0.412 112 V N 3.790 123.741 119.914 0.061 0.000 2.540 112 V HA 0.431 4.551 4.120 0.000 0.000 0.302 112 V C -0.697 175.525 176.094 0.214 0.000 1.035 112 V CA -0.741 61.619 62.300 0.099 0.000 0.873 112 V CB 1.712 33.560 31.823 0.042 0.000 0.992 112 V HN 0.731 nan 8.190 nan 0.000 0.428 113 D N 3.987 124.501 120.400 0.190 0.000 2.443 113 D HA 0.426 5.066 4.640 0.000 0.000 0.221 113 D C -1.097 175.323 176.300 0.201 0.000 1.097 113 D CA 0.016 54.137 54.000 0.202 0.000 0.865 113 D CB 1.631 42.509 40.800 0.130 0.000 1.034 113 D HN 0.326 nan 8.370 nan 0.000 0.511 114 V N 4.323 124.400 119.914 0.270 0.000 2.540 114 V HA 0.188 4.308 4.120 0.000 0.000 0.302 114 V C 0.032 176.261 176.094 0.226 0.000 1.035 114 V CA -0.976 61.427 62.300 0.173 0.000 0.873 114 V CB 1.544 33.402 31.823 0.058 0.000 0.992 114 V HN 0.684 nan 8.190 nan 0.000 0.428 115 E N 3.426 123.698 120.200 0.120 0.000 2.246 115 E HA -0.317 4.033 4.350 0.000 0.000 0.173 115 E C -0.045 176.641 176.600 0.144 0.000 1.532 115 E CA 0.715 57.185 56.400 0.118 0.000 0.672 115 E CB -1.677 28.098 29.700 0.124 0.000 1.078 115 E HN 0.846 nan 8.360 nan 0.000 0.338 116 D N -0.779 119.687 120.400 0.109 0.000 3.059 116 D HA -0.217 4.423 4.640 0.000 0.000 0.222 116 D C 0.003 176.360 176.300 0.096 0.000 1.185 116 D CA 2.034 56.088 54.000 0.089 0.000 0.904 116 D CB -0.458 40.380 40.800 0.063 0.000 1.122 116 D HN 0.799 nan 8.370 nan 0.000 0.410 117 E N -0.513 119.779 120.200 0.155 0.000 2.355 117 E HA 0.526 4.876 4.350 0.000 0.000 0.261 117 E C -0.106 176.582 176.600 0.147 0.000 0.943 117 E CA -0.675 55.777 56.400 0.087 0.000 0.806 117 E CB 1.450 31.154 29.700 0.007 0.000 1.286 117 E HN -0.052 nan 8.360 nan 0.000 0.424 118 Q N 0.744 120.540 119.800 -0.007 0.000 2.331 118 Q HA 0.333 4.673 4.340 0.000 0.000 0.267 118 Q C -1.493 174.491 176.000 -0.027 0.000 1.006 118 Q CA -0.542 55.308 55.803 0.078 0.000 0.818 118 Q CB 1.457 30.223 28.738 0.046 0.000 1.276 118 Q HN 0.348 nan 8.270 nan 0.000 0.450 119 W N 3.114 124.414 121.300 0.000 0.000 2.799 119 W HA 0.622 5.282 4.660 0.000 0.000 0.349 119 W C -0.323 176.168 176.519 -0.048 0.000 1.100 119 W CA -0.793 56.538 57.345 -0.022 0.000 1.174 119 W CB 0.993 30.460 29.460 0.012 0.000 1.427 119 W HN 0.447 nan 8.180 nan 0.000 0.547 120 I N 0.853 121.535 120.570 0.187 0.000 2.410 120 I HA 0.867 5.037 4.170 0.000 0.000 0.286 120 I C -0.350 175.804 176.117 0.061 0.000 1.009 120 I CA -1.064 60.258 61.300 0.037 0.000 1.111 120 I CB 1.271 39.225 38.000 -0.076 0.000 1.262 120 I HN 0.370 nan 8.210 nan 0.000 0.443 121 A N 4.287 127.118 122.820 0.019 0.000 2.324 121 A HA 0.761 5.081 4.320 0.000 0.000 0.330 121 A C -1.075 176.535 177.584 0.044 0.000 1.165 121 A CA -0.322 51.792 52.037 0.128 0.000 0.813 121 A CB 1.202 20.195 19.000 -0.011 0.000 1.197 121 A HN 0.834 nan 8.150 nan 0.000 0.484 122 D N 0.839 121.372 120.400 0.222 0.000 2.738 122 D HA 0.298 4.938 4.640 0.000 0.000 0.218 122 D C -0.138 176.232 176.300 0.117 0.000 1.345 122 D CA 0.014 54.073 54.000 0.098 0.000 0.943 122 D CB 1.370 42.252 40.800 0.137 0.000 1.514 122 D HN 0.634 nan 8.370 nan 0.000 0.585 123 V N 1.675 121.582 119.914 -0.012 0.000 3.528 123 V HA 0.533 4.653 4.120 0.000 0.000 0.294 123 V C 1.283 177.409 176.094 0.053 0.000 1.404 123 V CA 0.764 63.014 62.300 -0.082 0.000 1.065 123 V CB 0.777 32.338 31.823 -0.436 0.000 0.904 123 V HN 0.507 nan 8.190 nan 0.000 0.435 124 G N -0.811 108.077 108.800 0.146 0.000 3.233 124 G HA2 0.073 4.033 3.960 0.000 0.000 0.234 124 G HA3 0.073 4.033 3.960 0.000 0.000 0.234 124 G C 0.806 175.991 174.900 0.474 0.000 1.137 124 G CA 0.047 45.315 45.100 0.280 0.000 0.763 124 G HN 0.447 nan 8.290 nan 0.000 0.549 125 F N 1.898 121.979 119.950 0.219 0.000 2.802 125 F HA 0.320 4.847 4.527 0.000 0.000 0.300 125 F C 1.719 177.344 175.800 -0.291 0.000 1.168 125 F CA 0.675 58.705 58.000 0.050 0.000 1.433 125 F CB 0.275 39.269 39.000 -0.011 0.000 1.115 125 F HN 0.330 nan 8.300 nan 0.000 0.582 126 G N 0.224 108.642 108.800 -0.637 0.000 2.498 126 G HA2 -0.302 3.658 3.960 0.000 0.000 0.251 126 G HA3 -0.302 3.658 3.960 0.000 0.000 0.251 126 G C 1.166 175.748 174.900 -0.529 0.000 1.170 126 G CA -0.170 44.101 45.100 -1.382 0.000 0.944 126 G HN 0.674 nan 8.290 nan 0.000 0.567 127 G N -0.551 107.979 108.800 -0.449 0.000 2.732 127 G HA2 -0.163 3.797 3.960 0.000 0.000 0.222 127 G HA3 -0.163 3.797 3.960 0.000 0.000 0.222 127 G C 1.384 176.239 174.900 -0.074 0.000 1.203 127 G CA 2.167 47.150 45.100 -0.195 0.000 0.780 127 G HN 1.091 nan 8.290 nan 0.000 0.621 128 Q N 0.999 120.793 119.800 -0.010 0.000 2.212 128 Q HA 0.273 4.613 4.340 0.000 0.000 0.213 128 Q C 0.643 176.717 176.000 0.123 0.000 0.874 128 Q CA -0.050 55.755 55.803 0.004 0.000 0.965 128 Q CB 0.220 28.841 28.738 -0.195 0.000 1.074 128 Q HN 0.389 nan 8.270 nan 0.000 0.473 129 T N 0.069 114.729 114.554 0.176 0.000 2.788 129 T HA 0.058 4.408 4.350 0.000 0.000 0.333 129 T C 0.598 175.358 174.700 0.100 0.000 1.090 129 T CA -0.218 61.982 62.100 0.166 0.000 1.094 129 T CB 0.637 69.587 68.868 0.137 0.000 0.999 129 T HN 0.215 nan 8.240 nan 0.000 0.549 130 L N 1.510 122.738 121.223 0.008 0.000 2.472 130 L HA 0.262 4.602 4.340 0.000 0.000 0.260 130 L C 1.524 178.481 176.870 0.145 0.000 1.209 130 L CA -0.204 54.596 54.840 -0.067 0.000 0.817 130 L CB 0.375 42.334 42.059 -0.167 0.000 1.106 130 L HN 0.984 nan 8.230 nan 0.000 0.479 131 T N -2.515 112.049 114.554 0.017 0.000 3.275 131 T HA 0.624 4.974 4.350 0.000 0.000 0.298 131 T C -0.224 174.279 174.700 -0.329 0.000 0.988 131 T CA -0.048 62.086 62.100 0.056 0.000 0.936 131 T CB 0.498 69.504 68.868 0.230 0.000 1.159 131 T HN 0.673 nan 8.240 nan 0.000 0.519 132 A N 1.254 123.620 122.820 -0.756 0.000 2.582 132 A HA 0.736 5.056 4.320 0.000 0.000 0.297 132 A C -3.304 174.048 177.584 -0.386 0.000 1.059 132 A CA -1.449 50.258 52.037 -0.550 0.000 0.705 132 A CB 0.754 19.690 19.000 -0.106 0.000 1.279 132 A HN 0.047 nan 8.150 nan 0.000 0.404 133 P HA 0.371 nan 4.420 nan 0.000 0.269 133 P C -0.757 176.726 177.300 0.304 0.000 1.211 133 P CA 0.223 63.396 63.100 0.123 0.000 0.781 133 P CB 0.361 32.060 31.700 -0.001 0.000 0.877 134 L N 1.075 122.528 121.223 0.382 0.000 2.350 134 L HA 0.520 4.860 4.340 0.000 0.000 0.260 134 L C 0.515 177.434 176.870 0.081 0.000 1.015 134 L CA -1.065 53.911 54.840 0.226 0.000 0.821 134 L CB 2.162 44.226 42.059 0.009 0.000 1.370 134 L HN 0.263 nan 8.230 nan 0.000 0.416 135 R N 1.028 121.319 120.500 -0.348 0.000 2.459 135 R HA 0.443 4.783 4.340 0.000 0.000 0.281 135 R C -0.615 175.419 176.300 -0.445 0.000 1.050 135 R CA -0.694 54.965 56.100 -0.734 0.000 1.055 135 R CB 1.106 30.909 30.300 -0.828 0.000 1.045 135 R HN 0.444 nan 8.270 nan 0.000 0.495 136 L N 3.725 124.693 121.223 -0.425 0.000 2.462 136 L HA 0.103 4.443 4.340 0.000 0.000 0.283 136 L C -0.279 176.381 176.870 -0.350 0.000 1.166 136 L CA 0.649 55.224 54.840 -0.441 0.000 0.964 136 L CB -0.177 41.697 42.059 -0.308 0.000 1.294 136 L HN 0.526 nan 8.230 nan 0.000 0.449 137 Q N 1.972 121.553 119.800 -0.364 0.000 2.426 137 Q HA 0.526 4.866 4.340 0.000 0.000 0.278 137 Q C -1.059 174.879 176.000 -0.103 0.000 1.007 137 Q CA -0.740 54.976 55.803 -0.145 0.000 0.850 137 Q CB 2.470 31.130 28.738 -0.131 0.000 1.427 137 Q HN 0.628 nan 8.270 nan 0.000 0.391 138 A N 1.190 124.057 122.820 0.078 0.000 2.287 138 A HA 0.483 4.803 4.320 0.000 0.000 0.273 138 A C 0.332 177.905 177.584 -0.019 0.000 1.091 138 A CA 0.482 52.568 52.037 0.081 0.000 0.817 138 A CB 0.336 19.434 19.000 0.164 0.000 1.069 138 A HN 0.951 nan 8.150 nan 0.000 0.492 139 E N -1.113 119.046 120.200 -0.068 0.000 4.931 139 E HA -0.269 4.081 4.350 0.000 0.000 0.176 139 E C 0.244 176.797 176.600 -0.078 0.000 1.336 139 E CA 2.178 58.524 56.400 -0.090 0.000 2.234 139 E CB -1.858 27.828 29.700 -0.023 0.000 1.887 139 E HN 0.667 nan 8.360 nan 0.000 0.354 140 I N 1.795 122.338 120.570 -0.046 0.000 3.388 140 I HA -0.154 4.016 4.170 0.000 0.000 0.298 140 I C 0.604 176.715 176.117 -0.011 0.000 1.238 140 I CA 0.717 62.004 61.300 -0.021 0.000 1.376 140 I CB -0.401 37.572 38.000 -0.045 0.000 1.470 140 I HN 0.303 nan 8.210 nan 0.000 0.547 141 A N 7.916 130.780 122.820 0.074 0.000 2.541 141 A HA 0.114 4.434 4.320 0.000 0.000 0.293 141 A C 0.496 178.163 177.584 0.140 0.000 1.307 141 A CA -0.162 51.981 52.037 0.177 0.000 0.978 141 A CB -0.267 18.967 19.000 0.390 0.000 1.111 141 A HN 0.740 nan 8.150 nan 0.000 0.535 142 Q N 1.045 120.911 119.800 0.111 0.000 2.354 142 Q HA 0.334 4.674 4.340 0.000 0.000 0.244 142 Q C -0.305 175.789 176.000 0.157 0.000 0.969 142 Q CA -0.284 55.589 55.803 0.117 0.000 0.885 142 Q CB 0.743 29.537 28.738 0.094 0.000 1.241 142 Q HN 0.738 nan 8.270 nan 0.000 0.461 143 Q N 0.588 120.468 119.800 0.133 0.000 2.274 143 Q HA 0.456 4.796 4.340 0.000 0.000 0.260 143 Q C -1.269 174.813 176.000 0.136 0.000 0.974 143 Q CA -0.030 55.838 55.803 0.108 0.000 0.876 143 Q CB 2.201 30.982 28.738 0.070 0.000 1.297 143 Q HN 0.547 nan 8.270 nan 0.000 0.446 144 T N 3.409 118.034 114.554 0.119 0.000 2.909 144 T HA 0.399 4.749 4.350 0.000 0.000 0.299 144 T C -2.128 172.625 174.700 0.089 0.000 1.073 144 T CA -1.840 60.352 62.100 0.154 0.000 0.999 144 T CB 1.282 70.349 68.868 0.331 0.000 1.098 144 T HN 0.348 nan 8.240 nan 0.000 0.477 145 P HA -0.121 nan 4.420 nan 0.000 0.219 145 P C 0.181 177.337 177.300 -0.240 0.000 1.145 145 P CA 1.512 64.594 63.100 -0.031 0.000 0.813 145 P CB 0.119 31.864 31.700 0.074 0.000 0.771 146 H N -3.396 115.647 119.070 -0.045 0.000 2.923 146 H HA 0.541 5.097 4.556 0.000 0.000 0.268 146 H C 0.928 176.168 175.328 -0.147 0.000 1.148 146 H CA 0.322 56.298 56.048 -0.120 0.000 1.146 146 H CB 0.668 30.323 29.762 -0.179 0.000 1.607 146 H HN 0.062 nan 8.280 nan 0.000 0.566 147 G N -0.562 108.201 108.800 -0.061 0.000 2.349 147 G HA2 0.243 4.203 3.960 0.000 0.000 0.294 147 G HA3 0.243 4.203 3.960 0.000 0.000 0.294 147 G C -1.730 172.941 174.900 -0.381 0.000 1.380 147 G CA -0.937 44.003 45.100 -0.266 0.000 0.811 147 G HN 0.085 nan 8.290 nan 0.000 0.519 148 E N -0.470 119.461 120.200 -0.448 0.000 2.171 148 E HA 0.659 5.009 4.350 0.000 0.000 0.271 148 E C -1.075 175.344 176.600 -0.302 0.000 0.916 148 E CA -0.607 55.644 56.400 -0.248 0.000 0.774 148 E CB 1.302 30.977 29.700 -0.042 0.000 1.128 148 E HN 0.401 nan 8.360 nan 0.000 0.403 149 Y N 2.101 122.552 120.300 0.253 0.000 2.833 149 Y HA 0.626 5.176 4.550 0.000 0.000 0.323 149 Y C 0.159 176.063 175.900 0.006 0.000 1.220 149 Y CA -0.895 57.319 58.100 0.191 0.000 1.174 149 Y CB 1.305 39.797 38.460 0.055 0.000 1.404 149 Y HN 0.422 nan 8.280 nan 0.000 0.607 150 R N 0.577 121.037 120.500 -0.067 0.000 2.858 150 R HA 0.385 4.725 4.340 0.000 0.000 0.252 150 R C -2.775 173.330 176.300 -0.325 0.000 1.063 150 R CA -0.459 55.388 56.100 -0.422 0.000 0.955 150 R CB 0.765 30.248 30.300 -1.361 0.000 1.259 150 R HN 0.777 nan 8.270 nan 0.000 0.477 151 L N 4.704 125.773 121.223 -0.257 0.000 2.325 151 L HA 0.539 4.879 4.340 0.000 0.000 0.281 151 L C -0.440 176.420 176.870 -0.018 0.000 1.004 151 L CA -0.914 53.835 54.840 -0.152 0.000 0.823 151 L CB 1.843 43.746 42.059 -0.259 0.000 1.236 151 L HN 0.495 nan 8.230 nan 0.000 0.415 152 M N 2.552 122.177 119.600 0.042 0.000 2.644 152 M HA 0.473 4.953 4.480 0.000 0.000 0.316 152 M C -0.369 176.002 176.300 0.120 0.000 1.200 152 M CA -0.624 54.702 55.300 0.043 0.000 0.944 152 M CB 2.064 34.623 32.600 -0.069 0.000 1.691 152 M HN 0.446 nan 8.290 nan 0.000 0.471 153 Q N 0.986 120.766 119.800 -0.032 0.000 2.248 153 Q HA 0.522 4.862 4.340 0.000 0.000 0.263 153 Q C -0.826 175.048 176.000 -0.209 0.000 1.007 153 Q CA -0.232 55.420 55.803 -0.252 0.000 0.877 153 Q CB 2.043 30.584 28.738 -0.329 0.000 1.315 153 Q HN 0.637 nan 8.270 nan 0.000 0.454 154 E N 0.041 120.073 120.200 -0.279 0.000 3.451 154 E HA 0.331 4.681 4.350 0.000 0.000 0.263 154 E C -0.368 176.093 176.600 -0.232 0.000 1.087 154 E CA -0.050 56.231 56.400 -0.199 0.000 1.287 154 E CB 0.528 30.146 29.700 -0.137 0.000 1.227 154 E HN 0.940 nan 8.360 nan 0.000 0.390 155 G N 0.622 109.252 108.800 -0.282 0.000 2.297 155 G HA2 -0.209 3.751 3.960 0.000 0.000 0.209 155 G HA3 -0.209 3.751 3.960 0.000 0.000 0.209 155 G C 0.366 175.042 174.900 -0.373 0.000 1.267 155 G CA -0.132 44.808 45.100 -0.266 0.000 1.127 155 G HN 0.337 nan 8.290 nan 0.000 0.498 156 S N -0.888 114.624 115.700 -0.313 0.000 2.556 156 S HA 0.425 4.895 4.470 0.000 0.000 0.216 156 S C 1.076 175.434 174.600 -0.403 0.000 0.970 156 S CA 1.261 59.261 58.200 -0.334 0.000 0.912 156 S CB -0.072 63.016 63.200 -0.187 0.000 0.790 156 S HN 2.017 nan 8.310 nan 0.000 0.504 157 T N -0.821 113.485 114.554 -0.414 0.000 2.909 157 T HA 0.592 4.942 4.350 0.000 0.000 0.286 157 T C -0.912 173.447 174.700 -0.569 0.000 1.002 157 T CA -0.786 61.093 62.100 -0.369 0.000 1.074 157 T CB 0.581 69.318 68.868 -0.217 0.000 0.984 157 T HN 0.472 nan 8.240 nan 0.000 0.495 158 W N 2.443 123.422 121.300 -0.536 0.000 2.573 158 W HA 0.665 5.325 4.660 0.000 0.000 0.326 158 W C -0.293 176.039 176.519 -0.312 0.000 1.049 158 W CA -1.169 55.842 57.345 -0.556 0.000 1.220 158 W CB 1.655 30.495 29.460 -1.033 0.000 1.373 158 W HN 0.684 nan 8.180 nan 0.000 0.507 159 I N 5.452 126.184 120.570 0.270 0.000 2.406 159 I HA 0.399 4.569 4.170 0.000 0.000 0.290 159 I C -1.422 174.756 176.117 0.101 0.000 0.999 159 I CA -1.097 60.295 61.300 0.154 0.000 1.124 159 I CB 0.959 38.990 38.000 0.052 0.000 1.289 159 I HN 0.260 nan 8.210 nan 0.000 0.441 160 L N 8.126 129.346 121.223 -0.004 0.000 2.322 160 L HA 0.569 4.909 4.340 0.000 0.000 0.281 160 L C -1.047 175.725 176.870 -0.163 0.000 1.014 160 L CA 0.200 54.947 54.840 -0.156 0.000 0.815 160 L CB 1.617 43.472 42.059 -0.341 0.000 1.247 160 L HN 0.692 nan 8.230 nan 0.000 0.421 161 Q N 4.093 123.835 119.800 -0.097 0.000 2.605 161 Q HA 0.695 5.035 4.340 0.000 0.000 0.296 161 Q C -1.669 174.503 176.000 0.287 0.000 1.056 161 Q CA -0.671 55.136 55.803 0.007 0.000 0.778 161 Q CB 2.631 31.298 28.738 -0.118 0.000 1.497 161 Q HN 0.597 nan 8.270 nan 0.000 0.443 162 F N -2.048 118.062 119.950 0.266 0.000 2.574 162 F HA 0.543 5.070 4.527 0.000 0.000 0.313 162 F C -0.906 175.111 175.800 0.361 0.000 1.130 162 F CA -1.184 57.010 58.000 0.324 0.000 0.936 162 F CB 1.395 40.517 39.000 0.204 0.000 1.219 162 F HN 0.364 nan 8.300 nan 0.000 0.445 163 R N 4.814 125.552 120.500 0.397 0.000 2.404 163 R HA 0.099 4.439 4.340 0.000 0.000 0.315 163 R C -0.358 175.973 176.300 0.052 0.000 1.032 163 R CA 0.096 56.128 56.100 -0.113 0.000 0.992 163 R CB -0.066 29.856 30.300 -0.630 0.000 0.959 163 R HN 0.978 nan 8.270 nan 0.000 0.428 164 H N 2.820 121.803 119.070 -0.145 0.000 3.591 164 H HA 0.042 4.598 4.556 0.000 0.000 0.197 164 H C -0.370 174.997 175.328 0.066 0.000 1.601 164 H CA -0.463 55.627 56.048 0.071 0.000 1.631 164 H CB 0.497 30.276 29.762 0.028 0.000 0.864 164 H HN 0.590 nan 8.280 nan 0.000 0.846 165 H N 1.970 121.170 119.070 0.216 0.000 3.327 165 H HA -0.086 4.470 4.556 0.000 0.000 0.229 165 H C 0.459 175.912 175.328 0.209 0.000 0.895 165 H CA 1.255 57.415 56.048 0.188 0.000 1.380 165 H CB -0.429 29.562 29.762 0.381 0.000 1.545 165 H HN 0.647 nan 8.280 nan 0.000 0.509 166 E N 1.722 121.985 120.200 0.104 0.000 3.912 166 E HA -0.288 4.062 4.350 0.000 0.000 0.335 166 E C 0.265 176.940 176.600 0.126 0.000 0.654 166 E CA 1.967 58.428 56.400 0.101 0.000 1.177 166 E CB -0.812 28.988 29.700 0.166 0.000 1.650 166 E HN 0.982 nan 8.360 nan 0.000 0.430 167 H N -3.420 115.576 119.070 -0.124 0.000 3.150 167 H HA 0.343 4.899 4.556 0.000 0.000 0.270 167 H C -0.541 174.626 175.328 -0.267 0.000 1.573 167 H CA -0.690 55.196 56.048 -0.270 0.000 1.195 167 H CB -0.323 29.364 29.762 -0.125 0.000 1.874 167 H HN 0.006 nan 8.280 nan 0.000 0.691 168 W N 1.103 122.289 121.300 -0.190 0.000 2.215 168 W HA 0.473 5.133 4.660 0.000 0.000 0.342 168 W C -0.336 175.881 176.519 -0.502 0.000 1.237 168 W CA -0.113 57.056 57.345 -0.293 0.000 1.283 168 W CB 0.835 30.227 29.460 -0.114 0.000 1.131 168 W HN 0.764 nan 8.180 nan 0.000 0.606 169 Q N 0.254 119.988 119.800 -0.109 0.000 2.599 169 Q HA 0.224 4.564 4.340 0.000 0.000 0.248 169 Q C -1.035 174.814 176.000 -0.250 0.000 0.964 169 Q CA -0.680 54.982 55.803 -0.235 0.000 1.011 169 Q CB 0.734 29.250 28.738 -0.371 0.000 1.592 169 Q HN 0.225 nan 8.270 nan 0.000 0.443 170 S N 2.506 118.128 115.700 -0.130 0.000 2.552 170 S HA 0.183 4.653 4.470 0.000 0.000 0.289 170 S C 0.255 174.837 174.600 -0.030 0.000 1.304 170 S CA 0.286 58.435 58.200 -0.085 0.000 1.063 170 S CB 0.372 63.528 63.200 -0.073 0.000 0.848 170 S HN 0.771 nan 8.310 nan 0.000 0.499 171 M N 4.283 123.880 119.600 -0.005 0.000 2.738 171 M HA 0.274 4.754 4.480 0.000 0.000 0.256 171 M C -0.834 175.509 176.300 0.070 0.000 1.253 171 M CA 0.411 55.743 55.300 0.053 0.000 1.223 171 M CB 0.313 32.860 32.600 -0.089 0.000 1.263 171 M HN 0.864 nan 8.290 nan 0.000 0.521 172 Y N -1.689 118.595 120.300 -0.028 0.000 2.774 172 Y HA 0.494 5.044 4.550 0.000 0.000 0.346 172 Y C -1.429 174.528 175.900 0.096 0.000 1.222 172 Y CA -2.414 55.696 58.100 0.016 0.000 1.088 172 Y CB 0.077 38.511 38.460 -0.044 0.000 1.354 172 Y HN 0.293 nan 8.280 nan 0.000 0.455 173 C N 1.063 120.698 119.300 0.559 0.000 3.044 173 C HA 1.027 5.487 4.460 0.000 0.000 0.315 173 C C -0.804 174.532 174.990 0.577 0.000 1.320 173 C CA -0.806 58.502 59.018 0.484 0.000 1.582 173 C CB 1.001 28.860 27.740 0.198 0.000 2.039 173 C HN 1.606 nan 8.230 nan 0.000 0.466 174 F N -0.516 119.574 119.950 0.233 0.000 3.031 174 F HA 0.737 5.264 4.527 0.000 0.000 0.326 174 F C -1.786 174.134 175.800 0.201 0.000 1.143 174 F CA -0.540 57.564 58.000 0.174 0.000 0.871 174 F CB 0.306 39.411 39.000 0.176 0.000 1.377 174 F HN 0.839 nan 8.300 nan 0.000 0.462 175 D N -0.190 120.285 120.400 0.126 0.000 2.579 175 D HA 0.474 5.114 4.640 0.000 0.000 0.257 175 D C -0.680 175.777 176.300 0.262 0.000 1.176 175 D CA -0.720 53.279 54.000 -0.003 0.000 0.914 175 D CB 1.449 42.231 40.800 -0.030 0.000 1.431 175 D HN 0.541 nan 8.370 nan 0.000 0.454 176 L N 0.843 122.179 121.223 0.189 0.000 2.693 176 L HA 0.332 4.672 4.340 0.000 0.000 0.242 176 L C 1.190 178.143 176.870 0.137 0.000 1.157 176 L CA 0.365 55.337 54.840 0.220 0.000 0.929 176 L CB -0.902 41.275 42.059 0.196 0.000 1.103 176 L HN 0.620 nan 8.230 nan 0.000 0.430 177 G N -0.706 108.161 108.800 0.111 0.000 2.441 177 G HA2 0.342 4.302 3.960 0.000 0.000 0.243 177 G HA3 0.342 4.302 3.960 0.000 0.000 0.243 177 G C 0.074 175.008 174.900 0.056 0.000 1.281 177 G CA -0.485 44.652 45.100 0.063 0.000 0.854 177 G HN -0.053 nan 8.290 nan 0.000 0.560 178 V N 2.478 122.410 119.914 0.030 0.000 2.901 178 V HA 0.065 4.185 4.120 0.000 0.000 0.307 178 V C 0.214 176.300 176.094 -0.013 0.000 1.084 178 V CA 0.136 62.444 62.300 0.014 0.000 1.184 178 V CB 1.013 32.836 31.823 0.001 0.000 0.941 178 V HN 0.708 nan 8.190 nan 0.000 0.493 179 Q N 2.302 122.081 119.800 -0.034 0.000 2.458 179 Q HA 0.589 4.929 4.340 0.000 0.000 0.282 179 Q C -1.065 174.848 176.000 -0.146 0.000 1.106 179 Q CA -0.814 54.918 55.803 -0.118 0.000 0.814 179 Q CB 2.448 31.087 28.738 -0.165 0.000 1.425 179 Q HN 0.688 nan 8.270 nan 0.000 0.437 180 Q N 0.587 120.251 119.800 -0.226 0.000 2.433 180 Q HA 0.298 4.638 4.340 0.000 0.000 0.279 180 Q C 0.699 176.566 176.000 -0.221 0.000 1.105 180 Q CA -0.868 54.838 55.803 -0.161 0.000 0.815 180 Q CB 1.510 30.179 28.738 -0.114 0.000 1.403 180 Q HN 0.491 nan 8.270 nan 0.000 0.435 181 Q N 0.702 120.452 119.800 -0.082 0.000 2.096 181 Q HA -0.182 4.158 4.340 0.000 0.000 0.208 181 Q C 1.803 177.762 176.000 -0.067 0.000 0.993 181 Q CA 2.490 58.291 55.803 -0.005 0.000 0.862 181 Q CB -0.180 28.564 28.738 0.010 0.000 0.915 181 Q HN 0.843 nan 8.270 nan 0.000 0.416 182 S N 0.733 116.376 115.700 -0.095 0.000 2.383 182 S HA -0.162 4.308 4.470 0.000 0.000 0.229 182 S C 1.429 175.947 174.600 -0.138 0.000 1.030 182 S CA 1.367 59.507 58.200 -0.100 0.000 1.002 182 S CB -0.279 62.867 63.200 -0.090 0.000 0.829 182 S HN 0.265 nan 8.310 nan 0.000 0.467 183 D N 1.427 121.703 120.400 -0.208 0.000 2.221 183 D HA -0.104 4.536 4.640 0.000 0.000 0.204 183 D C 1.683 177.849 176.300 -0.223 0.000 0.982 183 D CA 1.375 55.238 54.000 -0.229 0.000 0.857 183 D CB -0.375 40.255 40.800 -0.284 0.000 0.934 183 D HN 0.696 nan 8.370 nan 0.000 0.475 184 H N -0.552 118.456 119.070 -0.103 0.000 2.415 184 H HA 0.026 4.582 4.556 0.000 0.000 0.297 184 H C 2.284 177.335 175.328 -0.462 0.000 1.048 184 H CA 0.253 56.166 56.048 -0.224 0.000 1.365 184 H CB 0.372 30.098 29.762 -0.060 0.000 1.421 184 H HN -0.075 nan 8.280 nan 0.000 0.533 185 V N 0.951 120.780 119.914 -0.141 0.000 2.407 185 V HA -0.312 3.808 4.120 0.000 0.000 0.248 185 V C 2.395 178.412 176.094 -0.128 0.000 1.055 185 V CA 1.943 64.155 62.300 -0.147 0.000 1.049 185 V CB -0.440 31.330 31.823 -0.088 0.000 0.662 185 V HN 0.457 nan 8.190 nan 0.000 0.455 186 M N 0.629 120.170 119.600 -0.098 0.000 2.132 186 M HA -0.059 4.421 4.480 0.000 0.000 0.263 186 M C 2.104 178.426 176.300 0.036 0.000 1.065 186 M CA 2.171 57.479 55.300 0.013 0.000 1.122 186 M CB -0.570 32.024 32.600 -0.010 0.000 1.365 186 M HN 0.385 nan 8.290 nan 0.000 0.411 187 G N 0.527 109.243 108.800 -0.140 0.000 2.440 187 G HA2 -0.309 3.651 3.960 0.000 0.000 0.218 187 G HA3 -0.309 3.651 3.960 0.000 0.000 0.218 187 G C 1.364 176.081 174.900 -0.305 0.000 1.154 187 G CA 1.218 46.256 45.100 -0.102 0.000 0.767 187 G HN 0.614 nan 8.290 nan 0.000 0.552 188 N N -0.258 117.911 118.700 -0.887 0.000 2.142 188 N HA -0.121 4.619 4.740 0.000 0.000 0.186 188 N C 2.030 177.593 175.510 0.089 0.000 1.023 188 N CA 0.947 53.733 53.050 -0.442 0.000 0.852 188 N CB -0.223 38.021 38.487 -0.405 0.000 0.998 188 N HN 0.243 nan 8.380 nan 0.000 0.424 189 F N 1.891 121.846 119.950 0.008 0.000 2.126 189 F HA -0.177 4.350 4.527 0.000 0.000 0.299 189 F C 2.300 178.262 175.800 0.271 0.000 1.096 189 F CA 1.352 59.455 58.000 0.173 0.000 1.255 189 F CB -0.711 38.356 39.000 0.112 0.000 0.997 189 F HN 0.218 nan 8.300 nan 0.000 0.479 190 W N 0.946 122.295 121.300 0.081 0.000 2.322 190 W HA -0.248 4.412 4.660 0.000 0.000 0.326 190 W C 2.394 178.958 176.519 0.075 0.000 1.224 190 W CA 2.245 59.607 57.345 0.028 0.000 1.257 190 W CB -0.969 28.509 29.460 0.031 0.000 1.174 190 W HN -0.021 nan 8.180 nan 0.000 0.460 191 S N 0.938 116.801 115.700 0.271 0.000 2.387 191 S HA -0.206 4.264 4.470 0.000 0.000 0.230 191 S C 1.895 176.525 174.600 0.051 0.000 1.035 191 S CA 1.943 60.258 58.200 0.193 0.000 1.014 191 S CB -0.698 62.590 63.200 0.146 0.000 0.836 191 S HN 0.423 nan 8.310 nan 0.000 0.466 192 A N -0.216 122.584 122.820 -0.033 0.000 2.132 192 A HA 0.086 4.406 4.320 0.000 0.000 0.213 192 A C 1.564 178.826 177.584 -0.537 0.000 1.154 192 A CA 0.513 52.404 52.037 -0.243 0.000 0.753 192 A CB -0.145 18.695 19.000 -0.267 0.000 0.826 192 A HN 0.544 nan 8.150 nan 0.000 0.469 193 H N -4.203 114.680 119.070 -0.313 0.000 3.205 193 H HA 0.031 4.587 4.556 0.000 0.000 0.252 193 H C -0.411 174.693 175.328 -0.373 0.000 1.015 193 H CA -0.539 55.262 56.048 -0.411 0.000 1.192 193 H CB -0.037 29.282 29.762 -0.738 0.000 1.474 193 H HN 0.565 nan 8.280 nan 0.000 0.484 194 W N 5.649 126.616 121.300 -0.554 0.000 2.591 194 W HA 0.112 4.772 4.660 0.000 0.000 0.330 194 W C -1.636 174.640 176.519 -0.404 0.000 1.435 194 W CA -2.088 54.858 57.345 -0.664 0.000 1.350 194 W CB 0.485 29.069 29.460 -1.460 0.000 1.434 194 W HN 0.022 nan 8.180 nan 0.000 0.553 195 P HA -0.346 nan 4.420 nan 0.000 0.220 195 P C 1.126 178.174 177.300 -0.421 0.000 1.155 195 P CA 2.257 65.065 63.100 -0.486 0.000 0.880 195 P CB 0.237 31.650 31.700 -0.480 0.000 0.790 196 Q N -1.104 118.179 119.800 -0.862 0.000 2.365 196 Q HA 0.104 4.444 4.340 0.000 0.000 0.203 196 Q C 0.654 176.663 176.000 0.014 0.000 0.929 196 Q CA 0.218 55.746 55.803 -0.458 0.000 0.948 196 Q CB -0.323 27.979 28.738 -0.726 0.000 1.043 196 Q HN 0.169 nan 8.270 nan 0.000 0.505 197 S N 1.942 117.687 115.700 0.075 0.000 2.533 197 S HA -0.020 4.450 4.470 0.000 0.000 0.282 197 S C 1.410 176.085 174.600 0.126 0.000 1.304 197 S CA -0.404 57.911 58.200 0.192 0.000 1.063 197 S CB 0.388 63.646 63.200 0.098 0.000 0.881 197 S HN 0.479 nan 8.310 nan 0.000 0.493 198 H N 4.811 123.905 119.070 0.040 0.000 2.421 198 H HA -0.109 4.447 4.556 0.000 0.000 0.298 198 H C 1.218 176.384 175.328 -0.270 0.000 1.087 198 H CA 1.470 57.427 56.048 -0.151 0.000 1.330 198 H CB -0.625 28.982 29.762 -0.258 0.000 1.388 198 H HN 0.738 nan 8.280 nan 0.000 0.526 199 F N 1.876 121.471 119.950 -0.591 0.000 2.411 199 F HA -0.047 4.480 4.527 0.000 0.000 0.299 199 F C 2.288 177.959 175.800 -0.214 0.000 1.077 199 F CA 1.009 58.829 58.000 -0.299 0.000 1.439 199 F CB -0.194 38.699 39.000 -0.178 0.000 1.085 199 F HN 0.150 nan 8.300 nan 0.000 0.564 200 R N -1.105 119.291 120.500 -0.172 0.000 2.334 200 R HA 0.088 4.429 4.340 0.000 0.000 0.216 200 R C 0.555 176.558 176.300 -0.495 0.000 0.905 200 R CA 0.245 56.138 56.100 -0.346 0.000 1.064 200 R CB -0.096 29.892 30.300 -0.519 0.000 1.046 200 R HN 0.384 nan 8.270 nan 0.000 0.508 201 H N -0.101 118.849 119.070 -0.200 0.000 2.784 201 H HA 0.181 4.737 4.556 0.000 0.000 0.273 201 H C -0.336 174.592 175.328 -0.667 0.000 1.112 201 H CA 0.163 55.998 56.048 -0.356 0.000 1.162 201 H CB 0.484 29.992 29.762 -0.423 0.000 1.586 201 H HN 0.366 nan 8.280 nan 0.000 0.548 202 H N -1.976 117.038 119.070 -0.094 0.000 3.093 202 H HA 0.097 4.653 4.556 0.000 0.000 0.312 202 H C -1.569 173.844 175.328 0.142 0.000 1.213 202 H CA -1.061 54.913 56.048 -0.124 0.000 1.366 202 H CB 0.839 30.463 29.762 -0.230 0.000 1.998 202 H HN -0.065 nan 8.280 nan 0.000 0.522 203 L N 2.744 124.183 121.223 0.362 0.000 2.453 203 L HA 0.323 4.663 4.340 0.000 0.000 0.272 203 L C -1.016 175.918 176.870 0.107 0.000 1.182 203 L CA 0.189 55.138 54.840 0.181 0.000 0.858 203 L CB 0.288 42.395 42.059 0.080 0.000 1.120 203 L HN 0.558 nan 8.230 nan 0.000 0.474 204 L N 6.759 128.058 121.223 0.126 0.000 2.406 204 L HA 0.555 4.895 4.340 0.000 0.000 0.272 204 L C -0.561 176.387 176.870 0.130 0.000 0.980 204 L CA -0.301 54.627 54.840 0.148 0.000 0.831 204 L CB 1.784 44.045 42.059 0.336 0.000 1.253 204 L HN 0.708 nan 8.230 nan 0.000 0.406 205 M N 3.417 123.044 119.600 0.046 0.000 2.501 205 M HA 0.645 5.125 4.480 0.000 0.000 0.293 205 M C -1.586 174.755 176.300 0.069 0.000 1.192 205 M CA -0.326 54.923 55.300 -0.086 0.000 0.886 205 M CB 2.804 35.020 32.600 -0.640 0.000 1.710 205 M HN 0.695 nan 8.290 nan 0.000 0.457 206 C N 3.549 122.982 119.300 0.223 0.000 2.931 206 C HA 0.749 5.209 4.460 0.000 0.000 0.370 206 C C -1.712 173.517 174.990 0.398 0.000 1.071 206 C CA -0.521 58.709 59.018 0.352 0.000 1.266 206 C CB 1.803 29.639 27.740 0.160 0.000 1.691 206 C HN 1.065 nan 8.230 nan 0.000 0.511 207 R N 4.005 124.802 120.500 0.495 0.000 2.725 207 R HA 0.575 4.915 4.340 0.000 0.000 0.277 207 R C -1.222 175.301 176.300 0.372 0.000 0.987 207 R CA -0.454 55.868 56.100 0.371 0.000 0.901 207 R CB 1.568 32.125 30.300 0.427 0.000 1.207 207 R HN 0.976 nan 8.270 nan 0.000 0.463 208 H N 2.800 121.935 119.070 0.108 0.000 2.502 208 H HA 0.428 4.984 4.556 0.000 0.000 0.338 208 H C -0.458 174.945 175.328 0.125 0.000 1.155 208 H CA -0.839 55.247 56.048 0.063 0.000 1.237 208 H CB 1.828 31.549 29.762 -0.069 0.000 1.534 208 H HN 0.222 nan 8.280 nan 0.000 0.523 209 L N 2.680 124.064 121.223 0.269 0.000 2.333 209 L HA 0.253 4.593 4.340 0.000 0.000 0.269 209 L C -1.614 175.389 176.870 0.223 0.000 1.010 209 L CA -2.033 52.934 54.840 0.211 0.000 0.818 209 L CB 1.877 44.037 42.059 0.168 0.000 1.306 209 L HN 0.441 nan 8.230 nan 0.000 0.430 210 P HA -0.191 nan 4.420 nan 0.000 0.214 210 P C -0.299 177.035 177.300 0.056 0.000 1.172 210 P CA 1.378 64.546 63.100 0.114 0.000 0.925 210 P CB 0.147 31.898 31.700 0.085 0.000 0.793 211 D N -0.912 119.518 120.400 0.050 0.000 2.563 211 D HA 0.209 4.849 4.640 0.000 0.000 0.222 211 D C 1.187 177.412 176.300 -0.126 0.000 1.145 211 D CA 0.418 54.416 54.000 -0.004 0.000 1.001 211 D CB -0.629 40.235 40.800 0.107 0.000 1.049 211 D HN 0.187 nan 8.370 nan 0.000 0.515 212 G N 2.132 110.701 108.800 -0.385 0.000 2.225 212 G HA2 -0.253 3.707 3.960 0.000 0.000 0.272 212 G HA3 -0.253 3.707 3.960 0.000 0.000 0.272 212 G C 0.770 175.500 174.900 -0.284 0.000 0.996 212 G CA 0.403 45.127 45.100 -0.627 0.000 0.710 212 G HN 0.618 nan 8.290 nan 0.000 0.522 213 G N -0.748 108.037 108.800 -0.024 0.000 2.461 213 G HA2 0.807 4.767 3.960 0.000 0.000 0.329 213 G HA3 0.807 4.767 3.960 0.000 0.000 0.329 213 G C -0.276 174.718 174.900 0.157 0.000 1.170 213 G CA -0.072 45.106 45.100 0.130 0.000 0.935 213 G HN 1.066 nan 8.290 nan 0.000 0.492 214 K N -0.764 119.726 120.400 0.150 0.000 2.579 214 K HA 0.610 4.930 4.320 0.000 0.000 0.284 214 K C -1.682 175.033 176.600 0.191 0.000 0.990 214 K CA -0.970 55.385 56.287 0.113 0.000 0.880 214 K CB 1.312 33.760 32.500 -0.086 0.000 1.488 214 K HN 0.367 nan 8.250 nan 0.000 0.425 215 L N 0.633 121.980 121.223 0.206 0.000 2.330 215 L HA 0.614 4.954 4.340 0.000 0.000 0.271 215 L C -0.680 176.396 176.870 0.344 0.000 1.013 215 L CA -1.012 53.944 54.840 0.194 0.000 0.816 215 L CB 2.354 44.459 42.059 0.075 0.000 1.287 215 L HN 0.798 nan 8.230 nan 0.000 0.435 216 T N 2.706 117.447 114.554 0.313 0.000 3.293 216 T HA 0.442 4.792 4.350 0.000 0.000 0.320 216 T C -1.339 173.592 174.700 0.384 0.000 0.995 216 T CA -0.315 61.989 62.100 0.341 0.000 1.041 216 T CB 1.490 70.519 68.868 0.268 0.000 1.058 216 T HN 0.258 nan 8.240 nan 0.000 0.453 217 L N 3.616 125.069 121.223 0.384 0.000 2.342 217 L HA 0.898 5.238 4.340 0.000 0.000 0.271 217 L C -0.620 176.344 176.870 0.156 0.000 1.008 217 L CA 0.072 55.119 54.840 0.345 0.000 0.818 217 L CB 2.134 44.357 42.059 0.272 0.000 1.296 217 L HN 0.605 nan 8.230 nan 0.000 0.427 218 T N 3.907 118.549 114.554 0.145 0.000 3.160 218 T HA 0.429 4.779 4.350 0.000 0.000 0.344 218 T C -0.164 174.569 174.700 0.054 0.000 0.981 218 T CA -0.349 61.756 62.100 0.007 0.000 1.170 218 T CB 0.252 69.078 68.868 -0.069 0.000 1.016 218 T HN 0.825 nan 8.240 nan 0.000 0.492 219 N N 1.015 119.723 118.700 0.013 0.000 1.504 219 N HA -0.212 4.528 4.740 0.000 0.000 0.155 219 N C 0.150 175.616 175.510 -0.074 0.000 0.736 219 N CA 1.735 54.735 53.050 -0.084 0.000 1.095 219 N CB -1.028 37.442 38.487 -0.029 0.000 1.315 219 N HN 0.481 nan 8.380 nan 0.000 0.467 220 F N -0.070 120.013 119.950 0.222 0.000 2.727 220 F HA 0.186 4.713 4.527 0.000 0.000 0.302 220 F C 1.069 177.024 175.800 0.257 0.000 1.097 220 F CA 0.229 58.357 58.000 0.213 0.000 1.330 220 F CB -0.217 38.884 39.000 0.169 0.000 1.084 220 F HN 0.326 nan 8.300 nan 0.000 0.578 221 H N 0.948 120.201 119.070 0.304 0.000 2.911 221 H HA 0.092 4.648 4.556 0.000 0.000 0.273 221 H C -0.764 174.745 175.328 0.302 0.000 1.157 221 H CA -0.334 55.869 56.048 0.259 0.000 1.402 221 H CB -0.049 29.811 29.762 0.163 0.000 1.463 221 H HN 0.033 nan 8.280 nan 0.000 0.475 222 F N 3.648 123.738 119.950 0.233 0.000 2.397 222 F HA 0.379 4.906 4.527 0.000 0.000 0.331 222 F C -0.517 175.422 175.800 0.232 0.000 1.090 222 F CA -0.178 57.982 58.000 0.267 0.000 1.065 222 F CB 1.447 40.578 39.000 0.217 0.000 1.184 222 F HN 0.329 nan 8.300 nan 0.000 0.499 223 T N 5.612 119.737 114.554 -0.716 0.000 2.982 223 T HA 0.375 4.725 4.350 0.000 0.000 0.321 223 T C -1.269 173.081 174.700 -0.585 0.000 1.229 223 T CA -0.775 61.050 62.100 -0.457 0.000 1.044 223 T CB 1.801 70.638 68.868 -0.050 0.000 1.184 223 T HN 0.719 nan 8.240 nan 0.000 0.477 224 R N 1.401 121.653 120.500 -0.414 0.000 2.711 224 R HA 0.698 5.038 4.340 0.000 0.000 0.284 224 R C -1.629 174.614 176.300 -0.096 0.000 0.968 224 R CA -0.641 55.367 56.100 -0.153 0.000 0.924 224 R CB 1.070 31.329 30.300 -0.067 0.000 1.162 224 R HN 0.613 nan 8.270 nan 0.000 0.465 225 Y N 1.519 121.819 120.300 -0.001 0.000 2.512 225 Y HA 0.372 4.922 4.550 0.000 0.000 0.348 225 Y C -0.302 175.659 175.900 0.102 0.000 0.990 225 Y CA -0.751 57.374 58.100 0.041 0.000 1.033 225 Y CB 1.804 40.267 38.460 0.005 0.000 1.259 225 Y HN 0.481 nan 8.280 nan 0.000 0.461 226 H N 3.024 122.188 119.070 0.157 0.000 2.589 226 H HA 0.230 4.786 4.556 0.000 0.000 0.351 226 H C -0.636 174.744 175.328 0.088 0.000 1.074 226 H CA -0.570 55.536 56.048 0.097 0.000 1.203 226 H CB 1.296 31.099 29.762 0.068 0.000 1.558 226 H HN 0.879 nan 8.280 nan 0.000 0.522 227 Q N 2.930 122.367 119.800 -0.605 0.000 2.411 227 Q HA -0.222 4.118 4.340 0.000 0.000 0.305 227 Q C 0.700 176.517 176.000 -0.305 0.000 1.273 227 Q CA 0.940 56.473 55.803 -0.450 0.000 0.895 227 Q CB -1.366 27.105 28.738 -0.445 0.000 1.198 227 Q HN 1.133 nan 8.270 nan 0.000 0.470 228 G N -0.115 108.548 108.800 -0.227 0.000 2.198 228 G HA2 -0.282 3.678 3.960 0.000 0.000 0.257 228 G HA3 -0.282 3.678 3.960 0.000 0.000 0.257 228 G C -0.367 174.326 174.900 -0.345 0.000 1.042 228 G CA 0.383 45.331 45.100 -0.253 0.000 0.791 228 G HN 0.568 nan 8.290 nan 0.000 0.502 229 H N -0.961 118.179 119.070 0.117 0.000 2.768 229 H HA 0.629 5.185 4.556 0.000 0.000 0.371 229 H C 0.321 175.630 175.328 -0.031 0.000 1.151 229 H CA -0.196 55.888 56.048 0.060 0.000 1.165 229 H CB 1.879 31.646 29.762 0.009 0.000 1.722 229 H HN 0.523 nan 8.280 nan 0.000 0.543 230 A N 3.231 126.027 122.820 -0.040 0.000 2.666 230 A HA 0.325 4.645 4.320 0.000 0.000 0.301 230 A C 0.026 177.509 177.584 -0.169 0.000 1.470 230 A CA -0.344 51.482 52.037 -0.352 0.000 1.159 230 A CB -0.927 17.885 19.000 -0.313 0.000 1.116 230 A HN 0.312 nan 8.150 nan 0.000 0.548 231 V N 3.854 123.687 119.914 -0.135 0.000 2.348 231 V HA 0.378 4.498 4.120 0.000 0.000 0.270 231 V C 0.265 176.311 176.094 -0.079 0.000 1.037 231 V CA -0.168 62.100 62.300 -0.053 0.000 0.872 231 V CB 0.046 31.880 31.823 0.018 0.000 1.002 231 V HN 1.091 nan 8.190 nan 0.000 0.464 232 E N 4.528 124.691 120.200 -0.062 0.000 7.598 232 E HA -0.159 4.191 4.350 0.000 0.000 0.448 232 E C -1.151 175.402 176.600 -0.078 0.000 0.412 232 E CA 0.072 56.449 56.400 -0.040 0.000 0.756 232 E CB -0.033 29.669 29.700 0.004 0.000 0.964 232 E HN 0.827 nan 8.360 nan 0.000 0.262 233 Q N 2.538 122.312 119.800 -0.043 0.000 2.483 233 Q HA 0.403 4.743 4.340 0.000 0.000 0.245 233 Q C -1.001 174.965 176.000 -0.056 0.000 0.902 233 Q CA -0.633 55.130 55.803 -0.066 0.000 0.767 233 Q CB 2.214 30.927 28.738 -0.042 0.000 1.341 233 Q HN 0.311 nan 8.270 nan 0.000 0.453 234 V N 2.260 122.204 119.914 0.049 0.000 2.612 234 V HA 0.319 4.439 4.120 0.000 0.000 0.301 234 V C 0.150 176.253 176.094 0.016 0.000 1.046 234 V CA -0.699 61.647 62.300 0.077 0.000 0.946 234 V CB 1.799 33.750 31.823 0.214 0.000 1.003 234 V HN 0.673 nan 8.190 nan 0.000 0.459 235 N N 3.503 122.194 118.700 -0.015 0.000 2.816 235 N HA 0.185 4.925 4.740 0.000 0.000 0.236 235 N C -0.578 174.963 175.510 0.051 0.000 1.076 235 N CA -0.308 52.743 53.050 0.003 0.000 0.902 235 N CB 1.338 39.806 38.487 -0.031 0.000 1.149 235 N HN 0.431 nan 8.380 nan 0.000 0.506 236 V N 5.131 125.121 119.914 0.126 0.000 2.678 236 V HA -0.026 4.094 4.120 0.000 0.000 0.304 236 V C -0.818 175.190 176.094 -0.143 0.000 1.086 236 V CA -0.227 62.109 62.300 0.060 0.000 1.246 236 V CB 0.617 32.562 31.823 0.203 0.000 0.861 236 V HN 0.617 nan 8.190 nan 0.000 0.491 237 P HA 0.094 nan 4.420 nan 0.000 0.251 237 P C -0.083 177.012 177.300 -0.343 0.000 1.223 237 P CA 0.592 63.548 63.100 -0.240 0.000 0.796 237 P CB 0.490 32.120 31.700 -0.117 0.000 1.068 238 D N -2.275 117.919 120.400 -0.344 0.000 2.683 238 D HA 0.015 4.655 4.640 0.000 0.000 0.246 238 D C 0.766 177.033 176.300 -0.055 0.000 1.238 238 D CA -0.654 53.194 54.000 -0.254 0.000 0.759 238 D CB 1.439 42.176 40.800 -0.105 0.000 1.349 238 D HN -0.330 nan 8.370 nan 0.000 0.426 239 V N 0.244 120.207 119.914 0.081 0.000 2.231 239 V HA -0.175 3.945 4.120 0.000 0.000 0.248 239 V C -0.837 175.372 176.094 0.191 0.000 1.054 239 V CA 2.237 64.682 62.300 0.241 0.000 1.015 239 V CB -1.840 30.084 31.823 0.168 0.000 0.638 239 V HN 0.541 nan 8.190 nan 0.000 0.444 240 P HA -0.216 nan 4.420 nan 0.000 0.215 240 P C 2.191 179.582 177.300 0.152 0.000 1.163 240 P CA 2.447 65.608 63.100 0.102 0.000 0.894 240 P CB -0.203 31.522 31.700 0.043 0.000 0.791 241 S N -1.294 114.465 115.700 0.097 0.000 2.383 241 S HA -0.176 4.294 4.470 0.000 0.000 0.229 241 S C 1.789 176.466 174.600 0.128 0.000 1.030 241 S CA 1.141 59.390 58.200 0.082 0.000 1.002 241 S CB -1.002 62.215 63.200 0.029 0.000 0.829 241 S HN -0.044 nan 8.310 nan 0.000 0.467 242 L N 0.444 121.792 121.223 0.209 0.000 2.072 242 L HA 0.099 4.439 4.340 0.000 0.000 0.205 242 L C 2.008 179.039 176.870 0.269 0.000 1.079 242 L CA 1.894 56.898 54.840 0.274 0.000 0.752 242 L CB -1.229 41.094 42.059 0.440 0.000 0.906 242 L HN 0.447 nan 8.230 nan 0.000 0.436 243 Y N 0.174 120.561 120.300 0.145 0.000 2.151 243 Y HA -0.341 4.209 4.550 0.000 0.000 0.284 243 Y C 2.741 178.688 175.900 0.078 0.000 1.166 243 Y CA 2.305 60.477 58.100 0.120 0.000 1.163 243 Y CB -0.291 38.221 38.460 0.086 0.000 0.974 243 Y HN 0.392 nan 8.280 nan 0.000 0.511 244 Q N -0.093 119.792 119.800 0.142 0.000 2.016 244 Q HA -0.151 4.189 4.340 0.000 0.000 0.200 244 Q C 2.221 178.219 176.000 -0.003 0.000 0.978 244 Q CA 1.731 57.551 55.803 0.029 0.000 0.833 244 Q CB -0.879 27.889 28.738 0.050 0.000 0.895 244 Q HN 0.514 nan 8.270 nan 0.000 0.427 245 L N -0.070 121.167 121.223 0.023 0.000 2.129 245 L HA -0.157 4.183 4.340 0.000 0.000 0.212 245 L C 1.802 178.743 176.870 0.118 0.000 1.087 245 L CA 1.676 56.508 54.840 -0.013 0.000 0.757 245 L CB -0.535 41.497 42.059 -0.045 0.000 0.896 245 L HN 0.352 nan 8.230 nan 0.000 0.434 246 L N -1.272 120.040 121.223 0.150 0.000 2.093 246 L HA -0.201 4.139 4.340 0.000 0.000 0.208 246 L C 2.557 179.517 176.870 0.150 0.000 1.085 246 L CA 1.357 56.330 54.840 0.223 0.000 0.755 246 L CB -0.538 41.596 42.059 0.126 0.000 0.904 246 L HN 0.424 nan 8.230 nan 0.000 0.435 247 Q N -0.871 118.922 119.800 -0.011 0.000 2.163 247 Q HA -0.157 4.183 4.340 0.000 0.000 0.198 247 Q C 2.072 178.069 176.000 -0.005 0.000 0.954 247 Q CA 0.725 56.502 55.803 -0.042 0.000 0.851 247 Q CB 0.012 28.664 28.738 -0.143 0.000 0.928 247 Q HN 0.367 nan 8.270 nan 0.000 0.459 248 Q N 0.930 120.718 119.800 -0.020 0.000 1.916 248 Q HA -0.169 4.171 4.340 0.000 0.000 0.203 248 Q C 2.072 178.039 176.000 -0.055 0.000 0.983 248 Q CA 1.512 57.291 55.803 -0.040 0.000 0.846 248 Q CB -0.062 28.636 28.738 -0.067 0.000 0.909 248 Q HN 0.137 nan 8.270 nan 0.000 0.427 249 Q N -0.849 118.872 119.800 -0.131 0.000 2.084 249 Q HA -0.072 4.268 4.340 0.000 0.000 0.202 249 Q C 1.586 177.363 176.000 -0.371 0.000 0.978 249 Q CA 1.542 57.170 55.803 -0.291 0.000 0.844 249 Q CB -0.072 28.346 28.738 -0.534 0.000 0.898 249 Q HN 0.363 nan 8.270 nan 0.000 0.426 250 F N -1.967 118.036 119.950 0.088 0.000 2.717 250 F HA 0.324 4.851 4.527 0.000 0.000 0.295 250 F C 1.283 177.126 175.800 0.071 0.000 1.117 250 F CA 0.401 58.466 58.000 0.108 0.000 1.361 250 F CB 0.327 39.402 39.000 0.125 0.000 1.112 250 F HN 0.082 nan 8.300 nan 0.000 0.594 251 G N 1.977 110.885 108.800 0.179 0.000 2.324 251 G HA2 -0.271 3.689 3.960 0.000 0.000 0.292 251 G HA3 -0.271 3.689 3.960 0.000 0.000 0.292 251 G C -0.498 174.464 174.900 0.103 0.000 1.079 251 G CA -0.407 44.757 45.100 0.107 0.000 1.026 251 G HN 0.193 nan 8.290 nan 0.000 0.506 252 L N 0.979 122.264 121.223 0.104 0.000 2.290 252 L HA 0.666 5.006 4.340 0.000 0.000 0.284 252 L C 1.259 178.132 176.870 0.004 0.000 1.078 252 L CA 0.419 55.307 54.840 0.081 0.000 0.815 252 L CB 1.358 43.486 42.059 0.116 0.000 1.162 252 L HN 0.373 nan 8.230 nan 0.000 0.435 253 G N 4.148 112.959 108.800 0.019 0.000 2.916 253 G HA2 0.162 4.122 3.960 0.000 0.000 0.280 253 G HA3 0.162 4.122 3.960 0.000 0.000 0.280 253 G C 0.904 175.749 174.900 -0.092 0.000 0.758 253 G CA -0.273 44.815 45.100 -0.020 0.000 1.993 253 G HN 0.596 nan 8.290 nan 0.000 0.564 254 V N 1.998 121.766 119.914 -0.244 0.000 3.026 254 V HA -0.062 4.058 4.120 0.000 0.000 0.265 254 V C 0.849 176.752 176.094 -0.318 0.000 1.121 254 V CA 1.025 63.019 62.300 -0.511 0.000 1.142 254 V CB -0.541 30.862 31.823 -0.700 0.000 0.730 254 V HN 0.565 nan 8.190 nan 0.000 0.503 255 N N 0.521 119.133 118.700 -0.146 0.000 2.362 255 N HA 0.452 5.192 4.740 0.000 0.000 0.299 255 N C -1.271 174.225 175.510 -0.022 0.000 1.170 255 N CA -0.330 52.680 53.050 -0.068 0.000 0.825 255 N CB 2.059 40.519 38.487 -0.045 0.000 1.299 255 N HN 0.150 nan 8.380 nan 0.000 0.502 256 D N 0.019 120.417 120.400 -0.003 0.000 2.385 256 D HA -0.087 4.553 4.640 0.000 0.000 0.153 256 D C 0.598 176.902 176.300 0.007 0.000 0.830 256 D CA -0.309 53.694 54.000 0.004 0.000 1.097 256 D CB 0.493 41.305 40.800 0.020 0.000 4.800 256 D HN 0.141 nan 8.370 nan 0.000 0.527 257 V N 4.349 124.258 119.914 -0.008 0.000 2.277 257 V HA -0.268 3.852 4.120 0.000 0.000 0.253 257 V C 2.446 178.545 176.094 0.007 0.000 1.067 257 V CA 2.532 64.831 62.300 -0.003 0.000 1.047 257 V CB -0.340 31.474 31.823 -0.015 0.000 0.649 257 V HN 0.545 nan 8.190 nan 0.000 0.447 258 K N -0.841 119.542 120.400 -0.029 0.000 2.118 258 K HA 0.041 4.361 4.320 0.000 0.000 0.214 258 K C 1.999 178.675 176.600 0.126 0.000 1.023 258 K CA 0.703 56.980 56.287 -0.015 0.000 0.948 258 K CB -0.155 32.220 32.500 -0.209 0.000 0.851 258 K HN 0.572 nan 8.250 nan 0.000 0.455 259 H N 0.096 119.211 119.070 0.075 0.000 2.562 259 H HA 0.087 4.643 4.556 0.000 0.000 0.272 259 H C 0.818 176.242 175.328 0.159 0.000 1.019 259 H CA -0.449 55.656 56.048 0.096 0.000 1.160 259 H CB 0.154 29.962 29.762 0.077 0.000 1.334 259 H HN 0.228 nan 8.280 nan 0.000 0.611 260 G N 0.718 109.653 108.800 0.224 0.000 2.588 260 G HA2 0.383 4.343 3.960 0.000 0.000 0.278 260 G HA3 0.383 4.343 3.960 0.000 0.000 0.278 260 G C -0.633 174.453 174.900 0.310 0.000 1.307 260 G CA -0.471 44.734 45.100 0.175 0.000 1.016 260 G HN 0.321 nan 8.290 nan 0.000 0.503 261 F N -1.963 118.049 119.950 0.104 0.000 2.635 261 F HA 0.556 5.084 4.527 0.000 0.000 0.314 261 F C 0.012 175.907 175.800 0.159 0.000 1.119 261 F CA -1.004 57.057 58.000 0.103 0.000 1.000 261 F CB 0.505 39.556 39.000 0.084 0.000 1.278 261 F HN 0.777 nan 8.300 nan 0.000 0.446 262 T N -1.332 113.335 114.554 0.190 0.000 2.680 262 T HA 0.096 4.446 4.350 0.000 0.000 0.314 262 T C 0.771 175.451 174.700 -0.033 0.000 1.045 262 T CA 0.557 62.686 62.100 0.049 0.000 1.025 262 T CB 1.050 69.922 68.868 0.005 0.000 1.000 262 T HN 0.984 nan 8.240 nan 0.000 0.535 263 E N 0.009 119.916 120.200 -0.488 0.000 2.299 263 E HA 0.006 4.356 4.350 0.000 0.000 0.193 263 E C 2.203 178.636 176.600 -0.278 0.000 0.998 263 E CA 0.690 56.559 56.400 -0.885 0.000 0.851 263 E CB -0.412 28.476 29.700 -1.355 0.000 0.795 263 E HN 0.807 nan 8.360 nan 0.000 0.492 264 A N 1.262 123.984 122.820 -0.162 0.000 2.015 264 A HA -0.156 4.164 4.320 0.000 0.000 0.219 264 A C 1.852 179.421 177.584 -0.025 0.000 1.163 264 A CA 1.156 53.148 52.037 -0.075 0.000 0.646 264 A CB -0.285 18.682 19.000 -0.054 0.000 0.806 264 A HN 0.272 nan 8.150 nan 0.000 0.448 265 E N -0.713 119.498 120.200 0.018 0.000 2.072 265 E HA -0.160 4.190 4.350 0.000 0.000 0.191 265 E C 1.855 178.474 176.600 0.031 0.000 0.985 265 E CA 1.135 57.561 56.400 0.044 0.000 0.801 265 E CB -0.237 29.534 29.700 0.118 0.000 0.750 265 E HN 0.506 nan 8.360 nan 0.000 0.452 266 L N 0.762 122.051 121.223 0.110 0.000 2.265 266 L HA -0.079 4.261 4.340 0.000 0.000 0.215 266 L C 2.051 178.937 176.870 0.027 0.000 1.117 266 L CA 1.433 56.328 54.840 0.092 0.000 0.782 266 L CB -0.261 41.970 42.059 0.286 0.000 0.914 266 L HN 0.018 nan 8.230 nan 0.000 0.441 267 A N -0.572 122.258 122.820 0.017 0.000 1.872 267 A HA 0.020 4.340 4.320 0.000 0.000 0.214 267 A C 2.457 180.022 177.584 -0.032 0.000 1.187 267 A CA 1.300 53.347 52.037 0.016 0.000 0.614 267 A CB -1.054 17.951 19.000 0.008 0.000 0.826 267 A HN 0.497 nan 8.150 nan 0.000 0.442 268 A N -0.484 122.304 122.820 -0.052 0.000 1.940 268 A HA -0.018 4.302 4.320 0.000 0.000 0.219 268 A C 2.225 179.711 177.584 -0.163 0.000 1.176 268 A CA 1.827 53.814 52.037 -0.084 0.000 0.631 268 A CB -0.888 18.071 19.000 -0.068 0.000 0.814 268 A HN 0.357 nan 8.150 nan 0.000 0.446 269 V N -0.145 119.655 119.914 -0.189 0.000 2.295 269 V HA -0.251 3.869 4.120 0.000 0.000 0.246 269 V C 2.508 178.286 176.094 -0.526 0.000 1.049 269 V CA 1.981 64.087 62.300 -0.324 0.000 1.024 269 V CB -0.559 31.107 31.823 -0.263 0.000 0.648 269 V HN 0.521 nan 8.190 nan 0.000 0.447 270 M N -0.358 119.038 119.600 -0.341 0.000 2.557 270 M HA 0.064 4.544 4.480 0.000 0.000 0.259 270 M C 2.167 178.325 176.300 -0.237 0.000 1.086 270 M CA 1.272 56.364 55.300 -0.347 0.000 1.096 270 M CB -1.529 30.995 32.600 -0.126 0.000 1.424 270 M HN 0.391 nan 8.290 nan 0.000 0.488 271 A N 0.279 122.983 122.820 -0.193 0.000 1.968 271 A HA 0.123 4.443 4.320 0.000 0.000 0.217 271 A C 2.401 179.918 177.584 -0.112 0.000 1.169 271 A CA 1.491 53.478 52.037 -0.084 0.000 0.638 271 A CB -0.623 18.341 19.000 -0.061 0.000 0.812 271 A HN 0.443 nan 8.150 nan 0.000 0.446 272 A N -0.899 121.737 122.820 -0.307 0.000 2.076 272 A HA 0.197 4.517 4.320 0.000 0.000 0.220 272 A C 0.703 178.378 177.584 0.152 0.000 1.160 272 A CA 0.833 52.744 52.037 -0.209 0.000 0.653 272 A CB -0.490 18.266 19.000 -0.406 0.000 0.801 272 A HN 0.386 nan 8.150 nan 0.000 0.455 273 F N 0.000 119.971 119.950 0.034 0.000 2.286 273 F HA 0.000 4.527 4.527 0.000 0.000 0.279 273 F CA 0.000 58.031 58.000 0.051 0.000 1.383 273 F CB 0.000 39.025 39.000 0.041 0.000 1.145 273 F HN 0.000 nan 8.300 nan 0.000 0.574