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 1pv2_1_A DATA FIRST_RESID 5 DATA SEQUENCE TSKNPQVDIA EDNAFFPSEY SLSXXXXXXX XXXXXXXXXX XXXXXKILVI DATA SEQUENCE AADERYLPTD NGKLFSTGNH PIETLLPLYH LHAAGFEFEV ATISGLMTKF DATA SEQUENCE EYWAMXXXXX XXXPFFEQHK SLFRNPKKLA DVVASXXXXX EYAAIFVPGG DATA SEQUENCE HGALIGLPES QDVAAALQWA IKNDRFVISL CHGPAAFLAL RHGDNPLNGY DATA SEQUENCE SICAFPDAAD KQTPEIGYMP GHLTWYFGEE LKKMGMNIIN DDITGRVHKD DATA SEQUENCE RKLLTGDSPF AANALGKLAA QEMLAA 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.779 174.700 0.131 0.000 1.109 5 T CA 0.000 62.185 62.100 0.142 0.000 1.349 5 T CB 0.000 68.979 68.868 0.185 0.000 0.612 6 S N 1.244 116.992 115.700 0.081 0.000 2.578 6 S HA 0.469 4.946 4.470 0.011 0.000 0.283 6 S C 0.525 175.137 174.600 0.019 0.000 1.195 6 S CA -1.089 57.114 58.200 0.006 0.000 1.050 6 S CB 0.946 64.145 63.200 -0.001 0.000 1.012 6 S HN 0.852 nan 8.310 nan 0.000 0.511 7 K N 1.827 122.167 120.400 -0.099 0.000 2.790 7 K HA 0.147 4.474 4.320 0.011 0.000 0.229 7 K C -0.483 176.092 176.600 -0.043 0.000 1.040 7 K CA -0.282 55.966 56.287 -0.065 0.000 1.211 7 K CB -0.784 31.598 32.500 -0.196 0.000 1.002 7 K HN 0.375 nan 8.250 nan 0.000 0.479 8 N N 3.100 121.785 118.700 -0.025 0.000 2.422 8 N HA 0.175 4.922 4.740 0.011 0.000 0.264 8 N C -2.657 172.834 175.510 -0.032 0.000 1.063 8 N CA -1.852 51.173 53.050 -0.043 0.000 0.959 8 N CB 1.197 39.672 38.487 -0.020 0.000 1.087 8 N HN -0.020 nan 8.380 nan 0.000 0.483 9 P HA -0.007 nan 4.420 nan 0.000 0.261 9 P C -0.282 177.074 177.300 0.094 0.000 1.203 9 P CA 0.265 63.307 63.100 -0.096 0.000 0.767 9 P CB 0.352 31.828 31.700 -0.374 0.000 0.785 10 Q N 1.554 121.465 119.800 0.184 0.000 2.332 10 Q HA 0.173 4.520 4.340 0.011 0.000 0.263 10 Q C 0.184 176.411 176.000 0.378 0.000 0.979 10 Q CA -0.442 55.523 55.803 0.271 0.000 0.885 10 Q CB 0.887 29.782 28.738 0.262 0.000 1.218 10 Q HN 0.244 nan 8.270 nan 0.000 0.405 11 V N 2.590 122.672 119.914 0.280 0.000 2.843 11 V HA -0.041 4.085 4.120 0.011 0.000 0.305 11 V C -0.152 175.841 176.094 -0.168 0.000 1.065 11 V CA 0.409 62.690 62.300 -0.031 0.000 1.116 11 V CB 1.387 33.176 31.823 -0.057 0.000 0.968 11 V HN 0.741 nan 8.190 nan 0.000 0.487 12 D N 4.557 124.658 120.400 -0.499 0.000 2.464 12 D HA 0.279 4.925 4.640 0.011 0.000 0.243 12 D C 1.020 177.137 176.300 -0.304 0.000 1.104 12 D CA -0.390 53.278 54.000 -0.553 0.000 0.883 12 D CB 0.794 40.973 40.800 -1.035 0.000 1.050 12 D HN 0.415 nan 8.370 nan 0.000 0.524 13 I N 1.890 122.383 120.570 -0.129 0.000 2.335 13 I HA -0.208 3.969 4.170 0.011 0.000 0.251 13 I C 2.266 178.320 176.117 -0.104 0.000 1.129 13 I CA 0.919 62.157 61.300 -0.104 0.000 1.402 13 I CB -0.425 37.557 38.000 -0.030 0.000 1.069 13 I HN 0.319 nan 8.210 nan 0.000 0.424 14 A N 0.208 122.994 122.820 -0.057 0.000 2.076 14 A HA -0.158 4.168 4.320 0.011 0.000 0.220 14 A C 1.163 178.677 177.584 -0.118 0.000 1.160 14 A CA 1.496 53.517 52.037 -0.028 0.000 0.653 14 A CB -0.423 18.623 19.000 0.077 0.000 0.801 14 A HN 0.530 nan 8.150 nan 0.000 0.455 15 E N -0.676 119.371 120.200 -0.255 0.000 2.343 15 E HA 0.444 4.801 4.350 0.011 0.000 0.270 15 E C -1.542 174.830 176.600 -0.380 0.000 0.895 15 E CA -0.887 55.259 56.400 -0.423 0.000 0.767 15 E CB 1.268 30.385 29.700 -0.972 0.000 1.248 15 E HN 0.140 nan 8.360 nan 0.000 0.440 16 D N 2.303 122.513 120.400 -0.317 0.000 2.371 16 D HA 0.162 4.808 4.640 0.011 0.000 0.256 16 D C -0.222 175.913 176.300 -0.275 0.000 1.193 16 D CA 0.576 54.428 54.000 -0.247 0.000 0.881 16 D CB 0.205 40.904 40.800 -0.168 0.000 1.143 16 D HN 0.560 nan 8.370 nan 0.000 0.473 17 N N 1.988 120.510 118.700 -0.298 0.000 2.776 17 N HA -0.215 4.532 4.740 0.011 0.000 0.249 17 N C -1.623 173.654 175.510 -0.388 0.000 1.111 17 N CA 0.983 53.866 53.050 -0.278 0.000 0.711 17 N CB -1.169 37.267 38.487 -0.086 0.000 1.065 17 N HN 0.448 nan 8.380 nan 0.000 0.556 18 A N 0.028 122.481 122.820 -0.612 0.000 2.324 18 A HA 0.777 5.104 4.320 0.011 0.000 0.330 18 A C -0.629 176.503 177.584 -0.754 0.000 1.165 18 A CA -0.337 51.407 52.037 -0.488 0.000 0.813 18 A CB 0.698 19.398 19.000 -0.501 0.000 1.197 18 A HN 0.178 nan 8.150 nan 0.000 0.484 19 F N 0.781 120.661 119.950 -0.117 0.000 2.556 19 F HA 0.605 5.140 4.527 0.014 0.000 0.314 19 F C -0.306 175.407 175.800 -0.145 0.000 1.106 19 F CA -0.463 57.447 58.000 -0.151 0.000 0.911 19 F CB 1.710 40.675 39.000 -0.058 0.000 1.190 19 F HN 0.519 nan 8.300 nan 0.000 0.448 20 F N 2.127 122.157 119.950 0.133 0.000 2.390 20 F HA 0.424 4.955 4.527 0.007 0.000 0.307 20 F C -1.944 173.717 175.800 -0.231 0.000 1.227 20 F CA -2.336 55.578 58.000 -0.143 0.000 1.179 20 F CB -0.318 38.577 39.000 -0.177 0.000 1.280 20 F HN 0.173 nan 8.300 nan 0.000 0.548 21 P HA 0.111 nan 4.420 nan 0.000 0.272 21 P C -0.843 176.345 177.300 -0.186 0.000 1.223 21 P CA -0.521 62.300 63.100 -0.466 0.000 0.784 21 P CB 0.522 31.634 31.700 -0.980 0.000 0.923 22 S N 0.449 116.100 115.700 -0.081 0.000 2.568 22 S HA -0.025 4.452 4.470 0.011 0.000 0.282 22 S C 1.182 175.814 174.600 0.053 0.000 1.338 22 S CA -0.163 58.049 58.200 0.020 0.000 1.045 22 S CB 0.156 63.394 63.200 0.064 0.000 0.873 22 S HN 0.540 nan 8.310 nan 0.000 0.516 23 E N 1.032 121.279 120.200 0.078 0.000 2.333 23 E HA -0.154 4.202 4.350 0.011 0.000 0.198 23 E C 1.168 177.840 176.600 0.120 0.000 1.007 23 E CA 0.872 57.321 56.400 0.081 0.000 0.845 23 E CB -0.098 29.650 29.700 0.080 0.000 0.766 23 E HN 0.918 nan 8.360 nan 0.000 0.507 24 Y N 0.175 120.491 120.300 0.026 0.000 2.206 24 Y HA -0.150 4.406 4.550 0.010 0.000 0.292 24 Y C 2.503 178.437 175.900 0.057 0.000 1.123 24 Y CA 1.635 59.757 58.100 0.035 0.000 1.142 24 Y CB -0.156 38.318 38.460 0.024 0.000 1.006 24 Y HN 0.068 nan 8.280 nan 0.000 0.518 25 S N 0.012 115.770 115.700 0.098 0.000 2.481 25 S HA -0.099 4.377 4.470 0.011 0.000 0.231 25 S C 1.578 176.230 174.600 0.087 0.000 0.996 25 S CA 0.906 59.146 58.200 0.067 0.000 0.942 25 S CB -0.879 62.466 63.200 0.240 0.000 0.768 25 S HN 0.511 nan 8.310 nan 0.000 0.520 26 L N 2.342 123.610 121.223 0.074 0.000 2.675 26 L HA 0.168 4.515 4.340 0.011 0.000 0.238 26 L C 0.927 177.844 176.870 0.077 0.000 1.155 26 L CA 0.110 55.017 54.840 0.111 0.000 0.881 26 L CB -0.699 41.409 42.059 0.082 0.000 1.008 26 L HN 0.546 nan 8.230 nan 0.000 0.443 51 I N 2.183 122.989 120.570 0.393 0.000 2.336 51 I HA 0.306 4.483 4.170 0.011 0.000 0.292 51 I C -0.325 175.999 176.117 0.345 0.000 0.991 51 I CA -1.093 60.407 61.300 0.335 0.000 1.227 51 I CB 1.304 39.442 38.000 0.230 0.000 1.366 51 I HN 0.020 nan 8.210 nan 0.000 0.466 52 L N 8.841 130.203 121.223 0.232 0.000 2.315 52 L HA 0.391 4.738 4.340 0.011 0.000 0.283 52 L C -0.554 176.358 176.870 0.069 0.000 1.089 52 L CA 0.147 54.999 54.840 0.019 0.000 0.833 52 L CB 0.610 42.354 42.059 -0.525 0.000 1.170 52 L HN 0.329 nan 8.230 nan 0.000 0.442 53 V N 6.963 126.924 119.914 0.078 0.000 2.394 53 V HA 0.385 4.511 4.120 0.011 0.000 0.282 53 V C 0.350 176.425 176.094 -0.031 0.000 1.031 53 V CA -0.481 61.846 62.300 0.045 0.000 0.881 53 V CB 1.272 33.113 31.823 0.030 0.000 0.982 53 V HN 0.594 nan 8.190 nan 0.000 0.451 54 I N 4.732 125.250 120.570 -0.086 0.000 2.307 54 I HA 0.614 4.791 4.170 0.011 0.000 0.287 54 I C 0.548 176.577 176.117 -0.147 0.000 1.054 54 I CA -0.040 61.200 61.300 -0.101 0.000 1.218 54 I CB 1.046 38.990 38.000 -0.093 0.000 1.398 54 I HN 0.732 nan 8.210 nan 0.000 0.475 55 A N 4.960 127.708 122.820 -0.119 0.000 2.288 55 A HA 0.900 5.227 4.320 0.011 0.000 0.328 55 A C -0.053 177.418 177.584 -0.188 0.000 1.123 55 A CA -0.621 51.308 52.037 -0.180 0.000 0.861 55 A CB 1.166 20.073 19.000 -0.155 0.000 1.272 55 A HN 0.698 nan 8.150 nan 0.000 0.490 56 A N 0.385 123.052 122.820 -0.255 0.000 2.363 56 A HA 0.485 4.812 4.320 0.011 0.000 0.270 56 A C 0.217 177.680 177.584 -0.201 0.000 1.121 56 A CA 0.093 51.999 52.037 -0.219 0.000 0.800 56 A CB 0.059 18.909 19.000 -0.250 0.000 1.052 56 A HN 0.781 nan 8.150 nan 0.000 0.493 57 D N 0.778 121.097 120.400 -0.134 0.000 2.369 57 D HA 0.140 4.786 4.640 0.011 0.000 0.211 57 D C 0.104 176.351 176.300 -0.089 0.000 1.077 57 D CA 0.178 54.118 54.000 -0.099 0.000 0.842 57 D CB 0.391 41.155 40.800 -0.060 0.000 0.947 57 D HN 0.489 nan 8.370 nan 0.000 0.509 58 E N 0.214 120.346 120.200 -0.112 0.000 2.275 58 E HA 0.324 4.681 4.350 0.011 0.000 0.270 58 E C 0.292 176.791 176.600 -0.167 0.000 0.882 58 E CA -0.736 55.609 56.400 -0.092 0.000 0.758 58 E CB 2.151 31.827 29.700 -0.041 0.000 1.195 58 E HN -0.103 nan 8.360 nan 0.000 0.419 59 R N 3.122 123.479 120.500 -0.238 0.000 2.156 59 R HA 0.149 4.495 4.340 0.011 0.000 0.207 59 R C -0.302 175.668 176.300 -0.550 0.000 1.040 59 R CA 0.478 56.294 56.100 -0.473 0.000 1.013 59 R CB 0.199 30.091 30.300 -0.679 0.000 0.931 59 R HN 0.475 nan 8.270 nan 0.000 0.465 60 Y N 1.238 121.485 120.300 -0.089 0.000 2.353 60 Y HA 0.300 4.834 4.550 -0.025 0.000 0.340 60 Y C -0.478 175.400 175.900 -0.037 0.000 0.972 60 Y CA -1.128 56.925 58.100 -0.079 0.000 1.157 60 Y CB 1.436 39.856 38.460 -0.067 0.000 1.157 60 Y HN -0.003 nan 8.280 nan 0.000 0.495 61 L N 7.142 128.430 121.223 0.108 0.000 2.282 61 L HA 0.689 5.036 4.340 0.011 0.000 0.288 61 L C -2.878 174.087 176.870 0.158 0.000 1.033 61 L CA -2.256 52.656 54.840 0.120 0.000 0.807 61 L CB 1.229 43.354 42.059 0.110 0.000 1.209 61 L HN 0.265 nan 8.230 nan 0.000 0.423 62 P HA 0.289 nan 4.420 nan 0.000 0.276 62 P C -0.779 176.580 177.300 0.099 0.000 1.235 62 P CA -0.349 62.816 63.100 0.110 0.000 0.772 62 P CB 0.889 32.643 31.700 0.090 0.000 0.871 63 T N -1.448 113.157 114.554 0.086 0.000 2.880 63 T HA 0.223 4.580 4.350 0.011 0.000 0.279 63 T C 0.955 175.692 174.700 0.062 0.000 0.990 63 T CA -0.435 61.698 62.100 0.056 0.000 0.938 63 T CB 0.385 69.270 68.868 0.029 0.000 1.206 63 T HN 0.374 nan 8.240 nan 0.000 0.573 64 D N -0.686 119.752 120.400 0.064 0.000 2.363 64 D HA -0.100 4.546 4.640 0.011 0.000 0.220 64 D C 0.879 177.210 176.300 0.051 0.000 0.994 64 D CA 0.316 54.353 54.000 0.061 0.000 0.890 64 D CB -0.795 40.044 40.800 0.064 0.000 0.906 64 D HN 0.852 nan 8.370 nan 0.000 0.530 65 N N -1.259 117.473 118.700 0.052 0.000 2.328 65 N HA 0.246 4.992 4.740 0.011 0.000 0.247 65 N C 1.180 176.717 175.510 0.045 0.000 1.165 65 N CA 0.003 53.078 53.050 0.041 0.000 0.873 65 N CB 0.642 39.150 38.487 0.034 0.000 1.125 65 N HN 0.128 nan 8.380 nan 0.000 0.513 66 G N 1.301 110.131 108.800 0.050 0.000 2.328 66 G HA2 -0.350 3.616 3.960 0.011 0.000 0.256 66 G HA3 -0.350 3.616 3.960 0.011 0.000 0.256 66 G C -0.004 174.934 174.900 0.064 0.000 1.014 66 G CA 0.195 45.324 45.100 0.048 0.000 0.620 66 G HN 0.417 nan 8.290 nan 0.000 0.530 67 K N 0.499 120.953 120.400 0.089 0.000 2.382 67 K HA 0.494 4.821 4.320 0.011 0.000 0.275 67 K C 0.389 177.078 176.600 0.149 0.000 1.009 67 K CA -0.201 56.177 56.287 0.152 0.000 0.970 67 K CB 0.868 33.492 32.500 0.205 0.000 0.934 67 K HN 0.269 nan 8.250 nan 0.000 0.479 68 L N 3.509 124.821 121.223 0.148 0.000 2.292 68 L HA 0.323 4.670 4.340 0.011 0.000 0.284 68 L C -0.096 176.942 176.870 0.280 0.000 1.065 68 L CA -0.568 54.365 54.840 0.156 0.000 0.806 68 L CB 0.432 42.510 42.059 0.033 0.000 1.175 68 L HN 0.534 nan 8.230 nan 0.000 0.431 69 F N 2.726 122.727 119.950 0.085 0.000 2.390 69 F HA 0.179 4.721 4.527 0.025 0.000 0.361 69 F C 0.819 176.674 175.800 0.092 0.000 1.124 69 F CA -0.499 57.521 58.000 0.034 0.000 1.149 69 F CB 1.106 40.058 39.000 -0.080 0.000 1.160 69 F HN 0.426 nan 8.300 nan 0.000 0.501 70 S N 5.515 121.185 115.700 -0.050 0.000 2.503 70 S HA 0.143 4.619 4.470 0.011 0.000 0.317 70 S C 0.148 174.441 174.600 -0.512 0.000 1.162 70 S CA 0.045 58.100 58.200 -0.242 0.000 1.124 70 S CB -0.037 63.096 63.200 -0.111 0.000 1.207 70 S HN 0.925 nan 8.310 nan 0.000 0.538 71 T N 3.253 117.401 114.554 -0.676 0.000 2.541 71 T HA 0.912 5.268 4.350 0.011 0.000 0.222 71 T C 0.377 174.818 174.700 -0.432 0.000 0.819 71 T CA 0.422 62.169 62.100 -0.589 0.000 1.203 71 T CB 0.875 69.268 68.868 -0.792 0.000 1.640 71 T HN 1.046 nan 8.240 nan 0.000 0.507 72 G N 0.455 109.028 108.800 -0.378 0.000 2.320 72 G HA2 0.137 4.104 3.960 0.011 0.000 0.274 72 G HA3 0.137 4.104 3.960 0.011 0.000 0.274 72 G C -1.457 173.221 174.900 -0.370 0.000 1.324 72 G CA -0.764 44.102 45.100 -0.391 0.000 0.957 72 G HN 0.885 nan 8.290 nan 0.000 0.481 73 N N 0.199 118.634 118.700 -0.442 0.000 2.503 73 N HA 0.386 5.132 4.740 0.011 0.000 0.267 73 N C -0.235 175.136 175.510 -0.232 0.000 1.214 73 N CA -0.483 52.359 53.050 -0.347 0.000 0.959 73 N CB 0.522 38.717 38.487 -0.486 0.000 1.142 73 N HN 0.539 nan 8.380 nan 0.000 0.455 74 H N 3.439 122.373 119.070 -0.227 0.000 2.800 74 H HA 0.104 4.667 4.556 0.011 0.000 0.291 74 H C -1.725 173.486 175.328 -0.195 0.000 1.076 74 H CA -1.995 53.913 56.048 -0.233 0.000 1.452 74 H CB 1.183 30.845 29.762 -0.165 0.000 1.461 74 H HN 0.550 nan 8.280 nan 0.000 0.488 75 P HA -0.132 nan 4.420 nan 0.000 0.216 75 P C 1.758 178.906 177.300 -0.252 0.000 1.153 75 P CA 0.848 63.628 63.100 -0.534 0.000 0.848 75 P CB 0.658 31.844 31.700 -0.858 0.000 0.787 76 I N 0.105 120.685 120.570 0.017 0.000 2.315 76 I HA -0.174 4.003 4.170 0.011 0.000 0.248 76 I C 2.424 178.591 176.117 0.082 0.000 1.117 76 I CA 1.396 62.739 61.300 0.071 0.000 1.404 76 I CB -0.485 37.609 38.000 0.157 0.000 1.071 76 I HN -0.077 nan 8.210 nan 0.000 0.419 77 E N -0.765 119.502 120.200 0.112 0.000 2.338 77 E HA -0.205 4.152 4.350 0.011 0.000 0.197 77 E C 1.817 178.527 176.600 0.183 0.000 1.007 77 E CA 1.478 57.896 56.400 0.031 0.000 0.849 77 E CB 0.029 29.672 29.700 -0.096 0.000 0.774 77 E HN 0.408 nan 8.360 nan 0.000 0.506 78 T N -1.535 113.122 114.554 0.171 0.000 3.044 78 T HA 0.185 4.542 4.350 0.011 0.000 0.260 78 T C 1.397 176.265 174.700 0.280 0.000 1.019 78 T CA -0.175 62.108 62.100 0.305 0.000 0.921 78 T CB 0.311 69.296 68.868 0.195 0.000 1.053 78 T HN 0.003 nan 8.240 nan 0.000 0.533 79 L N -0.306 121.007 121.223 0.151 0.000 2.349 79 L HA 0.322 4.668 4.340 0.011 0.000 0.200 79 L C 2.149 179.121 176.870 0.169 0.000 1.064 79 L CA 0.151 55.115 54.840 0.207 0.000 0.821 79 L CB -0.331 41.778 42.059 0.084 0.000 1.027 79 L HN 0.182 nan 8.230 nan 0.000 0.476 80 L N 0.758 122.047 121.223 0.110 0.000 1.970 80 L HA -0.148 4.198 4.340 0.011 0.000 0.212 80 L C -0.405 176.570 176.870 0.176 0.000 1.071 80 L CA 2.435 57.356 54.840 0.134 0.000 0.751 80 L CB -1.786 40.350 42.059 0.130 0.000 0.889 80 L HN 0.110 nan 8.230 nan 0.000 0.432 81 P HA -0.164 nan 4.420 nan 0.000 0.216 81 P C 2.017 179.261 177.300 -0.094 0.000 1.150 81 P CA 1.366 64.436 63.100 -0.051 0.000 0.837 81 P CB 0.047 31.622 31.700 -0.208 0.000 0.786 82 L N -3.107 118.113 121.223 -0.006 0.000 2.341 82 L HA -0.087 4.260 4.340 0.011 0.000 0.214 82 L C 2.369 179.331 176.870 0.154 0.000 1.115 82 L CA 0.768 55.668 54.840 0.099 0.000 0.820 82 L CB -0.566 41.635 42.059 0.237 0.000 0.944 82 L HN -0.031 nan 8.230 nan 0.000 0.452 83 Y N -0.424 119.766 120.300 -0.184 0.000 2.337 83 Y HA -0.129 4.427 4.550 0.011 0.000 0.293 83 Y C 2.372 178.073 175.900 -0.332 0.000 1.123 83 Y CA 1.109 58.855 58.100 -0.590 0.000 1.201 83 Y CB -0.180 37.815 38.460 -0.775 0.000 1.011 83 Y HN 0.178 nan 8.280 nan 0.000 0.545 84 H N -0.044 118.879 119.070 -0.244 0.000 2.556 84 H HA 0.100 4.662 4.556 0.010 0.000 0.273 84 H C 1.405 176.634 175.328 -0.166 0.000 1.030 84 H CA 0.793 56.687 56.048 -0.256 0.000 1.156 84 H CB 0.252 29.921 29.762 -0.155 0.000 1.326 84 H HN 0.415 nan 8.280 nan 0.000 0.609 85 L N -1.679 119.533 121.223 -0.018 0.000 2.638 85 L HA 0.071 4.418 4.340 0.011 0.000 0.195 85 L C 1.484 178.496 176.870 0.236 0.000 1.065 85 L CA 0.774 55.663 54.840 0.082 0.000 0.859 85 L CB -0.082 41.992 42.059 0.025 0.000 1.269 85 L HN 0.396 nan 8.230 nan 0.000 0.484 86 H N -0.122 119.085 119.070 0.229 0.000 2.458 86 H HA -0.074 4.488 4.556 0.011 0.000 0.322 86 H C 0.768 176.089 175.328 -0.012 0.000 1.038 86 H CA 1.190 57.326 56.048 0.147 0.000 1.120 86 H CB -1.772 28.150 29.762 0.266 0.000 1.489 86 H HN 0.620 nan 8.280 nan 0.000 0.399 87 A N -1.784 121.022 122.820 -0.022 0.000 1.428 87 A HA 0.668 4.995 4.320 0.011 0.000 0.209 87 A C 1.959 179.520 177.584 -0.038 0.000 1.887 87 A CA 1.240 53.218 52.037 -0.098 0.000 1.545 87 A CB -1.016 17.837 19.000 -0.245 0.000 1.456 87 A HN 1.994 nan 8.150 nan 0.000 0.330 88 A N 0.367 123.182 122.820 -0.008 0.000 2.278 88 A HA 0.488 4.815 4.320 0.011 0.000 0.212 88 A C 1.436 179.023 177.584 0.006 0.000 1.213 88 A CA 1.168 53.217 52.037 0.019 0.000 0.840 88 A CB -1.180 17.850 19.000 0.050 0.000 0.866 88 A HN 2.372 nan 8.150 nan 0.000 0.489 89 G N -1.036 107.766 108.800 0.004 0.000 3.115 89 G HA2 -0.116 3.850 3.960 0.011 0.000 0.291 89 G HA3 -0.116 3.850 3.960 0.011 0.000 0.291 89 G C -0.628 174.153 174.900 -0.198 0.000 1.012 89 G CA -0.221 44.835 45.100 -0.073 0.000 0.929 89 G HN 0.574 nan 8.290 nan 0.000 0.413 90 F N 0.896 120.869 119.950 0.039 0.000 3.240 90 F HA 0.354 4.887 4.527 0.011 0.000 0.370 90 F C 0.053 175.903 175.800 0.084 0.000 1.271 90 F CA -0.822 57.215 58.000 0.062 0.000 1.224 90 F CB 1.833 40.869 39.000 0.059 0.000 1.624 90 F HN 0.433 nan 8.300 nan 0.000 0.658 91 E N 3.908 124.240 120.200 0.220 0.000 2.223 91 E HA 0.324 4.681 4.350 0.011 0.000 0.282 91 E C -0.561 176.138 176.600 0.164 0.000 1.046 91 E CA -0.409 56.056 56.400 0.109 0.000 0.857 91 E CB 0.581 30.297 29.700 0.027 0.000 1.055 91 E HN 0.307 nan 8.360 nan 0.000 0.409 92 F N 2.039 122.063 119.950 0.123 0.000 2.368 92 F HA 0.639 5.172 4.527 0.011 0.000 0.315 92 F C -0.287 175.557 175.800 0.074 0.000 1.145 92 F CA -1.129 56.938 58.000 0.112 0.000 1.095 92 F CB 0.793 39.847 39.000 0.089 0.000 1.286 92 F HN 0.397 nan 8.300 nan 0.000 0.530 93 E N 1.550 122.113 120.200 0.604 0.000 2.307 93 E HA 0.462 4.819 4.350 0.011 0.000 0.280 93 E C -1.960 174.808 176.600 0.278 0.000 0.900 93 E CA -0.683 55.934 56.400 0.363 0.000 0.790 93 E CB 2.280 32.153 29.700 0.287 0.000 1.261 93 E HN 0.660 nan 8.360 nan 0.000 0.405 94 V N 1.829 121.853 119.914 0.184 0.000 2.743 94 V HA 0.848 4.975 4.120 0.011 0.000 0.301 94 V C 0.041 176.165 176.094 0.051 0.000 1.057 94 V CA -0.267 62.072 62.300 0.066 0.000 1.006 94 V CB 1.390 33.208 31.823 -0.008 0.000 1.024 94 V HN 0.754 nan 8.190 nan 0.000 0.473 95 A N 2.198 125.029 122.820 0.018 0.000 2.488 95 A HA 0.780 5.107 4.320 0.011 0.000 0.295 95 A C -0.351 177.220 177.584 -0.022 0.000 1.045 95 A CA -0.199 51.836 52.037 -0.004 0.000 0.703 95 A CB 1.905 20.887 19.000 -0.031 0.000 1.271 95 A HN 0.986 nan 8.150 nan 0.000 0.400 96 T N -0.473 114.069 114.554 -0.020 0.000 2.942 96 T HA 0.626 4.983 4.350 0.011 0.000 0.289 96 T C 1.173 175.853 174.700 -0.033 0.000 1.044 96 T CA -0.540 61.538 62.100 -0.038 0.000 1.023 96 T CB 0.774 69.617 68.868 -0.042 0.000 1.123 96 T HN 0.407 nan 8.240 nan 0.000 0.512 97 I N 1.264 121.810 120.570 -0.039 0.000 2.151 97 I HA -0.222 3.954 4.170 0.011 0.000 0.243 97 I C 2.832 178.936 176.117 -0.021 0.000 1.080 97 I CA 2.117 63.399 61.300 -0.030 0.000 1.339 97 I CB -0.395 37.587 38.000 -0.030 0.000 1.039 97 I HN 0.882 nan 8.210 nan 0.000 0.409 98 S N -0.532 115.156 115.700 -0.020 0.000 2.458 98 S HA 0.215 4.691 4.470 0.011 0.000 0.223 98 S C 1.726 176.321 174.600 -0.007 0.000 1.019 98 S CA 0.521 58.714 58.200 -0.012 0.000 0.937 98 S CB 0.694 63.888 63.200 -0.011 0.000 0.788 98 S HN 0.627 nan 8.310 nan 0.000 0.511 99 G N 0.984 109.779 108.800 -0.007 0.000 2.232 99 G HA2 -0.187 3.779 3.960 0.011 0.000 0.226 99 G HA3 -0.187 3.779 3.960 0.011 0.000 0.226 99 G C 0.053 174.956 174.900 0.006 0.000 0.996 99 G CA -0.023 45.078 45.100 0.002 0.000 0.626 99 G HN 0.482 nan 8.290 nan 0.000 0.509 100 L N 2.177 123.400 121.223 0.000 0.000 2.482 100 L HA 0.387 4.734 4.340 0.011 0.000 0.273 100 L C 1.843 178.717 176.870 0.005 0.000 1.228 100 L CA 0.128 54.970 54.840 0.004 0.000 0.827 100 L CB 0.395 42.452 42.059 -0.003 0.000 1.099 100 L HN 0.589 nan 8.230 nan 0.000 0.494 101 M N -0.016 119.595 119.600 0.019 0.000 2.245 101 M HA 0.168 4.654 4.480 0.011 0.000 0.330 101 M C 0.077 176.374 176.300 -0.006 0.000 1.098 101 M CA -0.119 55.204 55.300 0.039 0.000 1.172 101 M CB 0.294 32.935 32.600 0.068 0.000 1.467 101 M HN 0.434 nan 8.290 nan 0.000 0.454 102 T N 3.134 117.687 114.554 -0.001 0.000 2.939 102 T HA 0.101 4.457 4.350 0.011 0.000 0.319 102 T C -0.009 174.524 174.700 -0.279 0.000 1.082 102 T CA -0.025 61.962 62.100 -0.189 0.000 1.133 102 T CB 0.107 68.837 68.868 -0.230 0.000 1.019 102 T HN 0.463 nan 8.240 nan 0.000 0.548 103 K N 2.961 123.094 120.400 -0.445 0.000 2.425 103 K HA 0.398 4.724 4.320 0.011 0.000 0.259 103 K C -0.953 175.279 176.600 -0.614 0.000 0.978 103 K CA -0.249 55.811 56.287 -0.378 0.000 0.883 103 K CB 1.063 33.394 32.500 -0.282 0.000 1.110 103 K HN 0.499 nan 8.250 nan 0.000 0.436 104 F N 0.837 120.476 119.950 -0.518 0.000 2.450 104 F HA 0.213 4.758 4.527 0.030 0.000 0.332 104 F C 0.994 176.189 175.800 -1.010 0.000 1.093 104 F CA -0.788 56.671 58.000 -0.901 0.000 1.003 104 F CB 1.584 39.761 39.000 -1.372 0.000 1.151 104 F HN 0.341 nan 8.300 nan 0.000 0.474 105 E N 3.364 123.095 120.200 -0.781 0.000 1.774 105 E HA -0.033 4.324 4.350 0.011 0.000 0.265 105 E C -0.242 175.638 176.600 -1.199 0.000 1.207 105 E CA 0.107 55.784 56.400 -1.205 0.000 1.054 105 E CB -0.005 28.724 29.700 -1.617 0.000 1.074 105 E HN 0.606 nan 8.360 nan 0.000 0.433 106 Y N 0.740 120.645 120.300 -0.658 0.000 2.616 106 Y HA -0.105 4.446 4.550 0.000 0.000 0.296 106 Y C 1.033 176.705 175.900 -0.380 0.000 1.154 106 Y CA 0.050 57.886 58.100 -0.439 0.000 1.325 106 Y CB 0.009 38.335 38.460 -0.223 0.000 1.007 106 Y HN 0.576 nan 8.280 nan 0.000 0.542 107 W N -0.107 121.105 121.300 -0.148 0.000 1.224 107 W HA 0.499 5.163 4.660 0.006 0.000 0.503 107 W C 0.597 177.036 176.519 -0.134 0.000 0.592 107 W CA -0.311 56.914 57.345 -0.200 0.000 2.414 107 W CB -1.213 28.079 29.460 -0.279 0.000 1.352 107 W HN 0.148 nan 8.180 nan 0.000 0.226 108 A N 1.953 124.789 122.820 0.025 0.000 2.462 108 A HA -0.223 4.104 4.320 0.011 0.000 0.294 108 A C 0.184 177.816 177.584 0.081 0.000 1.461 108 A CA 1.355 53.409 52.037 0.028 0.000 0.765 108 A CB -1.533 17.500 19.000 0.055 0.000 1.071 108 A HN 0.570 nan 8.150 nan 0.000 0.401 119 F N 0.001 119.980 119.950 0.047 0.000 2.206 119 F HA 0.080 4.614 4.527 0.011 0.000 0.298 119 F C 2.145 178.137 175.800 0.320 0.000 1.090 119 F CA 0.789 58.873 58.000 0.141 0.000 1.323 119 F CB -0.338 38.658 39.000 -0.007 0.000 1.028 119 F HN -0.039 nan 8.300 nan 0.000 0.492 120 F N 2.262 122.265 119.950 0.088 0.000 2.025 120 F HA -0.230 4.299 4.527 0.003 0.000 0.297 120 F C 2.497 178.304 175.800 0.011 0.000 1.132 120 F CA 2.248 60.270 58.000 0.037 0.000 1.191 120 F CB -1.078 37.922 39.000 0.000 0.000 0.963 120 F HN 0.107 nan 8.300 nan 0.000 0.481 121 E N 0.079 120.220 120.200 -0.097 0.000 2.114 121 E HA -0.325 4.031 4.350 0.011 0.000 0.199 121 E C 2.062 178.539 176.600 -0.205 0.000 1.008 121 E CA 1.925 58.186 56.400 -0.233 0.000 0.810 121 E CB -1.019 28.609 29.700 -0.120 0.000 0.739 121 E HN 0.630 nan 8.360 nan 0.000 0.456 122 Q N -0.431 119.257 119.800 -0.187 0.000 2.224 122 Q HA -0.124 4.222 4.340 0.011 0.000 0.203 122 Q C 1.215 176.927 176.000 -0.480 0.000 0.970 122 Q CA 1.328 56.942 55.803 -0.315 0.000 0.865 122 Q CB -0.043 28.493 28.738 -0.337 0.000 0.922 122 Q HN 0.533 nan 8.270 nan 0.000 0.445 123 H N -1.713 117.237 119.070 -0.200 0.000 2.986 123 H HA 0.179 4.740 4.556 0.009 0.000 0.267 123 H C 1.169 176.523 175.328 0.042 0.000 1.072 123 H CA -0.217 55.756 56.048 -0.126 0.000 1.202 123 H CB 0.585 30.255 29.762 -0.154 0.000 1.535 123 H HN -0.026 nan 8.280 nan 0.000 0.522 124 K N 0.867 121.295 120.400 0.047 0.000 2.144 124 K HA -0.248 4.078 4.320 0.011 0.000 0.209 124 K C 2.300 178.975 176.600 0.125 0.000 1.047 124 K CA 1.745 58.031 56.287 -0.002 0.000 0.927 124 K CB -0.042 32.211 32.500 -0.413 0.000 0.716 124 K HN 0.308 nan 8.250 nan 0.000 0.454 125 S N 0.210 115.929 115.700 0.032 0.000 2.419 125 S HA -0.150 4.327 4.470 0.011 0.000 0.235 125 S C 1.840 176.484 174.600 0.073 0.000 1.019 125 S CA 1.128 59.347 58.200 0.031 0.000 0.982 125 S CB -0.252 62.935 63.200 -0.022 0.000 0.789 125 S HN 0.332 nan 8.310 nan 0.000 0.490 126 L N -1.007 120.268 121.223 0.087 0.000 2.162 126 L HA 0.186 4.533 4.340 0.011 0.000 0.205 126 L C 2.185 179.108 176.870 0.088 0.000 1.086 126 L CA 0.840 55.714 54.840 0.057 0.000 0.778 126 L CB -0.347 41.724 42.059 0.020 0.000 0.928 126 L HN 0.260 nan 8.230 nan 0.000 0.446 127 F N -0.428 119.698 119.950 0.292 0.000 2.206 127 F HA -0.079 4.451 4.527 0.005 0.000 0.298 127 F C 2.678 178.578 175.800 0.168 0.000 1.090 127 F CA 1.073 59.235 58.000 0.270 0.000 1.323 127 F CB -0.304 38.989 39.000 0.489 0.000 1.028 127 F HN -0.103 nan 8.300 nan 0.000 0.492 128 R N 0.001 120.696 120.500 0.325 0.000 2.240 128 R HA 0.035 4.381 4.340 0.011 0.000 0.203 128 R C -0.281 176.091 176.300 0.120 0.000 1.011 128 R CA 0.720 56.939 56.100 0.198 0.000 1.007 128 R CB -0.171 30.218 30.300 0.148 0.000 0.911 128 R HN 0.242 nan 8.270 nan 0.000 0.468 129 N N 0.965 119.729 118.700 0.107 0.000 2.757 129 N HA 0.192 4.939 4.740 0.011 0.000 0.296 129 N C -2.659 172.887 175.510 0.061 0.000 1.874 129 N CA -1.105 51.985 53.050 0.066 0.000 0.885 129 N CB 1.512 40.026 38.487 0.045 0.000 1.242 129 N HN 0.121 nan 8.380 nan 0.000 0.488 130 P HA 0.184 nan 4.420 nan 0.000 0.276 130 P C -0.655 176.666 177.300 0.036 0.000 1.261 130 P CA -0.373 62.760 63.100 0.056 0.000 0.800 130 P CB 1.356 33.090 31.700 0.058 0.000 1.066 131 K N 0.451 120.870 120.400 0.032 0.000 2.087 131 K HA 0.367 4.694 4.320 0.011 0.000 0.255 131 K C 0.279 176.885 176.600 0.009 0.000 0.988 131 K CA -0.876 55.425 56.287 0.022 0.000 0.915 131 K CB 0.984 33.502 32.500 0.030 0.000 1.043 131 K HN 0.280 nan 8.250 nan 0.000 0.457 132 K N 1.110 121.512 120.400 0.004 0.000 2.382 132 K HA -0.036 4.290 4.320 0.011 0.000 0.275 132 K C 0.910 177.501 176.600 -0.014 0.000 1.009 132 K CA -0.244 56.040 56.287 -0.005 0.000 0.970 132 K CB 0.518 33.016 32.500 -0.004 0.000 0.934 132 K HN 0.428 nan 8.250 nan 0.000 0.479 133 L N 4.659 125.868 121.223 -0.024 0.000 2.044 133 L HA -0.067 4.280 4.340 0.011 0.000 0.205 133 L C 2.029 178.878 176.870 -0.035 0.000 1.075 133 L CA 2.096 56.913 54.840 -0.038 0.000 0.747 133 L CB -0.854 41.180 42.059 -0.042 0.000 0.903 133 L HN 0.878 nan 8.230 nan 0.000 0.435 134 A N -0.692 122.115 122.820 -0.023 0.000 1.958 134 A HA -0.268 4.059 4.320 0.011 0.000 0.221 134 A C 1.946 179.520 177.584 -0.017 0.000 1.178 134 A CA 2.202 54.229 52.037 -0.017 0.000 0.642 134 A CB -0.812 18.182 19.000 -0.009 0.000 0.816 134 A HN 0.568 nan 8.150 nan 0.000 0.453 135 D N -0.911 119.480 120.400 -0.014 0.000 2.234 135 D HA -0.001 4.645 4.640 0.011 0.000 0.205 135 D C 1.805 178.097 176.300 -0.013 0.000 0.962 135 D CA 0.857 54.852 54.000 -0.010 0.000 0.855 135 D CB -0.110 40.688 40.800 -0.003 0.000 0.951 135 D HN 0.245 nan 8.370 nan 0.000 0.500 136 V N 0.459 120.361 119.914 -0.021 0.000 3.129 136 V HA -0.086 4.041 4.120 0.011 0.000 0.259 136 V C 2.364 178.416 176.094 -0.070 0.000 1.116 136 V CA 0.506 62.792 62.300 -0.023 0.000 1.127 136 V CB 0.393 32.198 31.823 -0.029 0.000 0.742 136 V HN 0.024 nan 8.190 nan 0.000 0.474 137 V N 0.301 120.172 119.914 -0.072 0.000 2.307 137 V HA -0.206 3.920 4.120 0.011 0.000 0.245 137 V C 2.649 178.703 176.094 -0.068 0.000 1.045 137 V CA 2.091 64.340 62.300 -0.086 0.000 1.024 137 V CB -0.417 31.380 31.823 -0.043 0.000 0.651 137 V HN 0.559 nan 8.190 nan 0.000 0.449 138 A N -0.392 122.407 122.820 -0.035 0.000 1.933 138 A HA -0.123 4.203 4.320 0.011 0.000 0.218 138 A C 1.846 179.417 177.584 -0.021 0.000 1.175 138 A CA 1.676 53.703 52.037 -0.016 0.000 0.628 138 A CB -0.535 18.462 19.000 -0.006 0.000 0.814 138 A HN 0.640 nan 8.150 nan 0.000 0.444 146 Y N 0.538 121.021 120.300 0.305 0.000 2.519 146 Y HA 0.671 5.228 4.550 0.012 0.000 0.324 146 Y C 0.731 176.882 175.900 0.418 0.000 1.214 146 Y CA -0.426 57.866 58.100 0.320 0.000 1.260 146 Y CB 1.190 39.793 38.460 0.238 0.000 1.311 146 Y HN -0.016 nan 8.280 nan 0.000 0.505 147 A N 0.460 123.587 122.820 0.511 0.000 2.956 147 A HA 0.814 5.141 4.320 0.011 0.000 0.294 147 A C -0.221 177.543 177.584 0.299 0.000 0.993 147 A CA 0.370 52.637 52.037 0.382 0.000 1.032 147 A CB -0.574 18.673 19.000 0.412 0.000 1.129 147 A HN 0.926 nan 8.150 nan 0.000 0.505 148 A N -0.004 123.019 122.820 0.339 0.000 2.428 148 A HA 0.737 5.063 4.320 0.011 0.000 0.304 148 A C -1.951 175.811 177.584 0.297 0.000 1.085 148 A CA -0.407 51.795 52.037 0.276 0.000 0.605 148 A CB 0.447 19.601 19.000 0.257 0.000 1.393 148 A HN 0.498 nan 8.150 nan 0.000 0.541 149 I N 0.208 120.925 120.570 0.245 0.000 2.611 149 I HA 0.372 4.549 4.170 0.011 0.000 0.287 149 I C -1.698 174.575 176.117 0.259 0.000 1.184 149 I CA 0.031 61.450 61.300 0.199 0.000 1.054 149 I CB 1.720 39.821 38.000 0.169 0.000 1.257 149 I HN 0.628 nan 8.210 nan 0.000 0.435 150 F N 7.779 127.760 119.950 0.051 0.000 2.427 150 F HA 0.612 5.149 4.527 0.017 0.000 0.346 150 F C -0.673 175.137 175.800 0.017 0.000 1.120 150 F CA -0.974 57.049 58.000 0.038 0.000 1.033 150 F CB 1.489 40.500 39.000 0.017 0.000 1.126 150 F HN 0.075 nan 8.300 nan 0.000 0.462 151 V N 8.784 128.466 119.914 -0.387 0.000 2.305 151 V HA 0.330 4.456 4.120 0.011 0.000 0.275 151 V C -2.187 173.485 176.094 -0.703 0.000 1.020 151 V CA -1.602 60.408 62.300 -0.483 0.000 0.811 151 V CB 0.867 32.550 31.823 -0.233 0.000 1.031 151 V HN 0.608 nan 8.190 nan 0.000 0.439 152 P HA 0.263 nan 4.420 nan 0.000 0.274 152 P C 0.480 177.575 177.300 -0.341 0.000 1.246 152 P CA 0.286 62.980 63.100 -0.677 0.000 0.795 152 P CB 1.394 32.758 31.700 -0.560 0.000 1.006 153 G N -0.442 108.236 108.800 -0.204 0.000 2.546 153 G HA2 0.528 4.495 3.960 0.011 0.000 0.239 153 G HA3 0.528 4.495 3.960 0.011 0.000 0.239 153 G C 0.145 174.963 174.900 -0.136 0.000 1.476 153 G CA -0.219 44.785 45.100 -0.160 0.000 1.064 153 G HN 0.855 nan 8.290 nan 0.000 0.561 154 G N -2.848 105.898 108.800 -0.090 0.000 2.721 154 G HA2 -0.159 3.808 3.960 0.011 0.000 0.686 154 G HA3 -0.159 3.808 3.960 0.011 0.000 0.686 154 G C 0.357 175.096 174.900 -0.268 0.000 1.236 154 G CA 0.172 45.211 45.100 -0.102 0.000 0.786 154 G HN 0.815 nan 8.290 nan 0.000 0.616 155 H N 1.258 120.167 119.070 -0.268 0.000 2.561 155 H HA -0.034 4.527 4.556 0.007 0.000 0.278 155 H C 2.678 177.843 175.328 -0.271 0.000 1.014 155 H CA 1.471 57.290 56.048 -0.381 0.000 1.211 155 H CB 0.043 29.713 29.762 -0.154 0.000 1.365 155 H HN 0.746 nan 8.280 nan 0.000 0.594 156 G N 0.826 109.525 108.800 -0.167 0.000 2.432 156 G HA2 -0.223 3.744 3.960 0.011 0.000 0.219 156 G HA3 -0.223 3.744 3.960 0.011 0.000 0.219 156 G C 1.936 176.727 174.900 -0.181 0.000 1.135 156 G CA 0.691 45.674 45.100 -0.195 0.000 0.767 156 G HN 0.442 nan 8.290 nan 0.000 0.550 157 A N 0.454 123.146 122.820 -0.214 0.000 2.070 157 A HA 0.147 4.474 4.320 0.011 0.000 0.220 157 A C 2.285 179.776 177.584 -0.156 0.000 1.159 157 A CA 0.840 52.752 52.037 -0.208 0.000 0.656 157 A CB -0.257 18.588 19.000 -0.258 0.000 0.800 157 A HN 0.384 nan 8.150 nan 0.000 0.453 158 L N -0.736 120.397 121.223 -0.151 0.000 2.376 158 L HA 0.040 4.386 4.340 0.011 0.000 0.219 158 L C 0.031 176.956 176.870 0.093 0.000 1.133 158 L CA 0.296 55.112 54.840 -0.039 0.000 0.816 158 L CB -0.352 41.630 42.059 -0.129 0.000 0.933 158 L HN 0.285 nan 8.230 nan 0.000 0.449 159 I N -0.005 120.573 120.570 0.014 0.000 2.301 159 I HA 0.283 4.460 4.170 0.011 0.000 0.292 159 I C 1.220 177.338 176.117 0.002 0.000 1.046 159 I CA 0.233 61.551 61.300 0.029 0.000 1.282 159 I CB 0.948 38.943 38.000 -0.008 0.000 1.409 159 I HN 0.183 nan 8.210 nan 0.000 0.484 160 G N 4.908 113.721 108.800 0.022 0.000 3.329 160 G HA2 -0.310 3.657 3.960 0.011 0.000 0.220 160 G HA3 -0.310 3.657 3.960 0.011 0.000 0.220 160 G C 0.921 175.814 174.900 -0.013 0.000 1.358 160 G CA 0.306 45.403 45.100 -0.005 0.000 0.856 160 G HN 0.486 nan 8.290 nan 0.000 0.551 161 L N 1.544 122.751 121.223 -0.026 0.000 2.013 161 L HA -0.095 4.252 4.340 0.011 0.000 0.212 161 L C 0.211 177.075 176.870 -0.011 0.000 1.073 161 L CA 2.494 57.314 54.840 -0.034 0.000 0.753 161 L CB -1.848 40.167 42.059 -0.072 0.000 0.890 161 L HN 0.304 nan 8.230 nan 0.000 0.432 162 P HA -0.181 nan 4.420 nan 0.000 0.220 162 P C 1.030 178.311 177.300 -0.031 0.000 1.144 162 P CA 1.462 64.585 63.100 0.040 0.000 0.800 162 P CB 0.075 31.863 31.700 0.146 0.000 0.772 163 E N -1.893 118.281 120.200 -0.043 0.000 2.603 163 E HA 0.150 4.506 4.350 0.011 0.000 0.211 163 E C -0.197 176.377 176.600 -0.045 0.000 0.995 163 E CA -0.152 56.204 56.400 -0.073 0.000 0.990 163 E CB 0.182 29.833 29.700 -0.082 0.000 1.036 163 E HN -0.120 nan 8.360 nan 0.000 0.475 164 S N 0.600 116.284 115.700 -0.027 0.000 2.465 164 S HA 0.093 4.570 4.470 0.011 0.000 0.279 164 S C 1.028 175.624 174.600 -0.007 0.000 1.201 164 S CA -0.314 57.876 58.200 -0.016 0.000 1.053 164 S CB 0.765 63.956 63.200 -0.015 0.000 0.953 164 S HN 0.223 nan 8.310 nan 0.000 0.488 165 Q N 2.912 122.710 119.800 -0.003 0.000 2.167 165 Q HA -0.115 4.231 4.340 0.011 0.000 0.202 165 Q C 0.763 176.770 176.000 0.012 0.000 0.970 165 Q CA 1.214 57.022 55.803 0.008 0.000 0.855 165 Q CB -0.024 28.721 28.738 0.012 0.000 0.911 165 Q HN 0.708 nan 8.270 nan 0.000 0.438 166 D N 0.305 120.707 120.400 0.004 0.000 2.103 166 D HA -0.098 4.549 4.640 0.011 0.000 0.199 166 D C 2.102 178.405 176.300 0.005 0.000 0.978 166 D CA 0.798 54.798 54.000 0.001 0.000 0.829 166 D CB -0.089 40.704 40.800 -0.011 0.000 0.981 166 D HN 0.021 nan 8.370 nan 0.000 0.464 167 V N 1.871 121.787 119.914 0.004 0.000 2.287 167 V HA -0.277 3.849 4.120 0.011 0.000 0.248 167 V C 2.588 178.710 176.094 0.047 0.000 1.053 167 V CA 1.906 64.216 62.300 0.017 0.000 1.027 167 V CB -0.862 30.967 31.823 0.011 0.000 0.646 167 V HN 0.170 nan 8.190 nan 0.000 0.447 168 A N 0.202 123.049 122.820 0.044 0.000 1.849 168 A HA -0.245 4.082 4.320 0.011 0.000 0.217 168 A C 2.469 180.093 177.584 0.066 0.000 1.202 168 A CA 2.709 54.780 52.037 0.056 0.000 0.629 168 A CB -1.177 17.847 19.000 0.041 0.000 0.834 168 A HN 0.635 nan 8.150 nan 0.000 0.447 169 A N -0.518 122.336 122.820 0.057 0.000 1.948 169 A HA 0.079 4.405 4.320 0.011 0.000 0.220 169 A C 2.485 180.133 177.584 0.106 0.000 1.177 169 A CA 2.470 54.551 52.037 0.073 0.000 0.636 169 A CB -1.008 18.022 19.000 0.050 0.000 0.815 169 A HN 1.201 nan 8.150 nan 0.000 0.449 170 A N -0.653 122.213 122.820 0.076 0.000 1.898 170 A HA 0.053 4.380 4.320 0.011 0.000 0.216 170 A C 2.155 179.850 177.584 0.185 0.000 1.181 170 A CA 1.321 53.413 52.037 0.092 0.000 0.620 170 A CB -0.474 18.529 19.000 0.004 0.000 0.819 170 A HN 0.463 nan 8.150 nan 0.000 0.442 171 L N -0.396 120.906 121.223 0.133 0.000 2.141 171 L HA -0.205 4.142 4.340 0.011 0.000 0.209 171 L C 2.869 179.792 176.870 0.090 0.000 1.094 171 L CA 1.111 56.023 54.840 0.119 0.000 0.763 171 L CB -0.441 41.684 42.059 0.110 0.000 0.908 171 L HN 0.533 nan 8.230 nan 0.000 0.437 172 Q N -1.253 118.608 119.800 0.101 0.000 2.119 172 Q HA -0.269 4.078 4.340 0.011 0.000 0.201 172 Q C 1.957 178.020 176.000 0.105 0.000 0.972 172 Q CA 1.873 57.722 55.803 0.075 0.000 0.847 172 Q CB -0.426 28.360 28.738 0.079 0.000 0.903 172 Q HN 0.594 nan 8.270 nan 0.000 0.433 173 W N 1.841 123.143 121.300 0.002 0.000 2.338 173 W HA -0.196 4.472 4.660 0.013 0.000 0.304 173 W C 2.313 178.837 176.519 0.009 0.000 1.212 173 W CA 2.185 59.538 57.345 0.014 0.000 1.264 173 W CB -0.251 29.226 29.460 0.028 0.000 1.142 173 W HN 0.122 nan 8.180 nan 0.000 0.512 174 A N -0.007 122.885 122.820 0.120 0.000 1.969 174 A HA -0.126 4.200 4.320 0.011 0.000 0.218 174 A C 1.921 179.360 177.584 -0.243 0.000 1.169 174 A CA 1.895 53.868 52.037 -0.108 0.000 0.635 174 A CB -0.786 18.290 19.000 0.127 0.000 0.810 174 A HN 0.428 nan 8.150 nan 0.000 0.445 175 I N -1.001 119.467 120.570 -0.171 0.000 2.494 175 I HA -0.087 4.089 4.170 0.011 0.000 0.250 175 I C 2.250 178.262 176.117 -0.175 0.000 1.112 175 I CA 1.073 62.270 61.300 -0.171 0.000 1.438 175 I CB -0.117 37.798 38.000 -0.141 0.000 1.111 175 I HN 0.192 nan 8.210 nan 0.000 0.431 176 K N 1.042 121.338 120.400 -0.173 0.000 2.574 176 K HA -0.128 4.199 4.320 0.011 0.000 0.193 176 K C 1.029 177.486 176.600 -0.239 0.000 1.035 176 K CA 0.974 57.167 56.287 -0.157 0.000 0.982 176 K CB -0.031 32.410 32.500 -0.099 0.000 0.795 176 K HN 0.297 nan 8.250 nan 0.000 0.491 177 N N 0.981 119.457 118.700 -0.373 0.000 2.194 177 N HA -0.051 4.695 4.740 0.011 0.000 0.231 177 N C -0.961 174.343 175.510 -0.344 0.000 1.247 177 N CA 0.085 52.878 53.050 -0.429 0.000 0.884 177 N CB 0.539 38.541 38.487 -0.808 0.000 1.146 177 N HN 0.098 nan 8.380 nan 0.000 0.516 178 D N 1.391 121.624 120.400 -0.279 0.000 2.697 178 D HA -0.177 4.470 4.640 0.011 0.000 0.235 178 D C -0.469 175.650 176.300 -0.303 0.000 1.167 178 D CA 0.817 54.667 54.000 -0.250 0.000 0.656 178 D CB -0.336 40.346 40.800 -0.195 0.000 1.025 178 D HN 0.284 nan 8.370 nan 0.000 0.419 179 R N -0.386 119.928 120.500 -0.310 0.000 2.691 179 R HA 0.515 4.861 4.340 0.011 0.000 0.259 179 R C 0.442 176.623 176.300 -0.198 0.000 1.048 179 R CA -0.636 55.327 56.100 -0.229 0.000 1.086 179 R CB 0.327 30.529 30.300 -0.162 0.000 1.166 179 R HN 0.012 nan 8.270 nan 0.000 0.526 180 F N 0.031 119.975 119.950 -0.010 0.000 2.429 180 F HA 0.194 4.727 4.527 0.010 0.000 0.348 180 F C 0.518 176.333 175.800 0.026 0.000 1.109 180 F CA -0.256 57.739 58.000 -0.009 0.000 1.232 180 F CB 1.048 40.025 39.000 -0.037 0.000 1.157 180 F HN -0.095 nan 8.300 nan 0.000 0.564 181 V N 5.661 125.725 119.914 0.251 0.000 2.349 181 V HA 0.371 4.498 4.120 0.011 0.000 0.284 181 V C -0.316 175.928 176.094 0.250 0.000 1.014 181 V CA -0.603 61.817 62.300 0.199 0.000 0.826 181 V CB 1.136 32.995 31.823 0.059 0.000 1.009 181 V HN 0.460 nan 8.190 nan 0.000 0.431 182 I N 3.670 124.421 120.570 0.301 0.000 2.441 182 I HA 0.760 4.937 4.170 0.011 0.000 0.295 182 I C 0.217 176.609 176.117 0.458 0.000 0.994 182 I CA 0.209 61.711 61.300 0.336 0.000 1.144 182 I CB 2.026 40.157 38.000 0.219 0.000 1.314 182 I HN 0.605 nan 8.210 nan 0.000 0.445 183 S N 5.524 121.436 115.700 0.354 0.000 2.587 183 S HA 0.911 5.388 4.470 0.011 0.000 0.269 183 S C -1.487 173.209 174.600 0.159 0.000 1.154 183 S CA -0.637 57.680 58.200 0.195 0.000 0.824 183 S CB 1.296 64.546 63.200 0.083 0.000 1.118 183 S HN 0.639 nan 8.310 nan 0.000 0.462 184 L N -0.428 120.823 121.223 0.047 0.000 2.940 184 L HA 0.779 5.126 4.340 0.011 0.000 0.270 184 L C 0.556 177.406 176.870 -0.033 0.000 1.030 184 L CA -0.984 53.882 54.840 0.044 0.000 0.928 184 L CB 0.663 42.770 42.059 0.080 0.000 1.506 184 L HN 0.953 nan 8.230 nan 0.000 0.405 185 C N -0.097 119.198 119.300 -0.008 0.000 0.336 185 C HA -0.311 4.155 4.460 0.011 0.000 0.023 185 C C 1.884 176.739 174.990 -0.225 0.000 0.209 185 C CA 2.051 61.033 59.018 -0.060 0.000 0.510 185 C CB -1.897 25.797 27.740 -0.077 0.000 3.212 185 C HN 1.185 nan 8.230 nan 0.000 1.117 186 H N 0.722 119.588 119.070 -0.341 0.000 2.551 186 H HA 0.275 4.840 4.556 0.015 0.000 0.271 186 H C 1.716 176.681 175.328 -0.606 0.000 0.984 186 H CA 1.128 56.750 56.048 -0.710 0.000 1.164 186 H CB -0.485 28.761 29.762 -0.860 0.000 1.437 186 H HN 0.746 nan 8.280 nan 0.000 0.550 187 G N 2.227 110.845 108.800 -0.302 0.000 2.529 187 G HA2 -0.253 3.713 3.960 0.011 0.000 0.219 187 G HA3 -0.253 3.713 3.960 0.011 0.000 0.219 187 G C -0.592 174.017 174.900 -0.485 0.000 1.177 187 G CA 0.588 45.485 45.100 -0.339 0.000 0.773 187 G HN 0.339 nan 8.290 nan 0.000 0.573 188 P HA -0.025 nan 4.420 nan 0.000 0.224 188 P C 1.806 178.797 177.300 -0.515 0.000 1.142 188 P CA 1.343 63.942 63.100 -0.836 0.000 0.778 188 P CB -0.162 31.464 31.700 -0.123 0.000 0.764 189 A N -0.040 122.589 122.820 -0.319 0.000 2.125 189 A HA -0.061 4.266 4.320 0.011 0.000 0.219 189 A C 2.206 179.754 177.584 -0.060 0.000 1.156 189 A CA 1.625 53.613 52.037 -0.082 0.000 0.671 189 A CB -1.250 17.571 19.000 -0.299 0.000 0.794 189 A HN 0.234 nan 8.150 nan 0.000 0.459 190 A N -0.743 121.924 122.820 -0.256 0.000 1.968 190 A HA 0.100 4.426 4.320 0.011 0.000 0.217 190 A C 1.660 179.268 177.584 0.039 0.000 1.169 190 A CA 1.134 53.090 52.037 -0.136 0.000 0.638 190 A CB -0.658 18.228 19.000 -0.190 0.000 0.812 190 A HN 0.442 nan 8.150 nan 0.000 0.446 191 F N -0.444 119.540 119.950 0.056 0.000 2.307 191 F HA -0.093 4.442 4.527 0.014 0.000 0.301 191 F C 1.653 177.485 175.800 0.053 0.000 1.076 191 F CA 0.036 58.066 58.000 0.050 0.000 1.383 191 F CB -1.009 38.029 39.000 0.063 0.000 1.055 191 F HN 0.103 nan 8.300 nan 0.000 0.526 192 L N 0.016 121.373 121.223 0.224 0.000 2.551 192 L HA -0.093 4.254 4.340 0.011 0.000 0.230 192 L C 2.318 179.209 176.870 0.034 0.000 1.163 192 L CA 0.975 55.897 54.840 0.135 0.000 0.826 192 L CB -1.665 40.480 42.059 0.144 0.000 0.943 192 L HN 0.129 nan 8.230 nan 0.000 0.452 193 A N -1.134 121.719 122.820 0.055 0.000 2.016 193 A HA -0.036 4.291 4.320 0.011 0.000 0.217 193 A C 2.086 179.671 177.584 0.002 0.000 1.162 193 A CA 0.796 52.835 52.037 0.004 0.000 0.662 193 A CB -0.390 18.628 19.000 0.031 0.000 0.812 193 A HN 0.414 nan 8.150 nan 0.000 0.450 194 L N -1.219 120.032 121.223 0.046 0.000 2.478 194 L HA 0.017 4.363 4.340 0.011 0.000 0.223 194 L C 2.282 179.173 176.870 0.036 0.000 1.140 194 L CA 0.449 55.316 54.840 0.044 0.000 0.842 194 L CB -0.490 41.601 42.059 0.052 0.000 0.953 194 L HN 0.296 nan 8.230 nan 0.000 0.452 195 R N 0.461 120.962 120.500 0.001 0.000 2.206 195 R HA -0.254 4.093 4.340 0.011 0.000 0.240 195 R C 1.364 177.735 176.300 0.118 0.000 1.117 195 R CA 2.283 58.384 56.100 0.003 0.000 0.915 195 R CB -0.538 29.655 30.300 -0.178 0.000 0.888 195 R HN 0.514 nan 8.270 nan 0.000 0.432 196 H N -0.939 118.147 119.070 0.026 0.000 2.645 196 H HA 0.195 4.758 4.556 0.012 0.000 0.300 196 H C 0.646 175.987 175.328 0.021 0.000 1.065 196 H CA -0.435 55.624 56.048 0.019 0.000 1.173 196 H CB 0.364 30.131 29.762 0.010 0.000 1.383 196 H HN 0.334 nan 8.280 nan 0.000 0.566 197 G N 0.322 109.199 108.800 0.128 0.000 3.135 197 G HA2 -0.022 3.945 3.960 0.011 0.000 0.159 197 G HA3 -0.022 3.945 3.960 0.011 0.000 0.159 197 G C 0.429 175.369 174.900 0.067 0.000 1.244 197 G CA -0.208 44.941 45.100 0.083 0.000 0.965 197 G HN 0.287 nan 8.290 nan 0.000 0.599 198 D N -1.226 119.205 120.400 0.052 0.000 2.271 198 D HA -0.061 4.585 4.640 0.011 0.000 0.206 198 D C 0.745 177.072 176.300 0.044 0.000 0.967 198 D CA 0.349 54.375 54.000 0.043 0.000 0.867 198 D CB -0.364 40.457 40.800 0.034 0.000 0.960 198 D HN 0.617 nan 8.370 nan 0.000 0.509 199 N N 0.892 119.618 118.700 0.044 0.000 2.469 199 N HA -0.100 4.647 4.740 0.011 0.000 0.283 199 N C -1.962 173.569 175.510 0.036 0.000 1.326 199 N CA 0.219 53.294 53.050 0.041 0.000 0.646 199 N CB 0.090 38.611 38.487 0.056 0.000 0.894 199 N HN 0.136 nan 8.380 nan 0.000 0.533 200 P HA 0.026 nan 4.420 nan 0.000 0.245 200 P C 1.147 178.472 177.300 0.041 0.000 1.206 200 P CA 0.137 63.251 63.100 0.023 0.000 0.781 200 P CB 0.292 31.985 31.700 -0.011 0.000 0.994 201 L N -0.239 120.977 121.223 -0.011 0.000 2.592 201 L HA 0.232 4.579 4.340 0.011 0.000 0.227 201 L C 0.651 177.627 176.870 0.176 0.000 1.127 201 L CA -0.268 54.550 54.840 -0.036 0.000 0.884 201 L CB -1.775 40.144 42.059 -0.233 0.000 1.065 201 L HN -0.090 nan 8.230 nan 0.000 0.457 202 N N -0.557 118.228 118.700 0.141 0.000 2.356 202 N HA 0.217 4.963 4.740 0.011 0.000 0.252 202 N C 1.426 177.014 175.510 0.130 0.000 1.241 202 N CA 1.243 54.363 53.050 0.118 0.000 0.861 202 N CB 0.322 38.855 38.487 0.076 0.000 1.075 202 N HN 0.326 nan 8.380 nan 0.000 0.461 203 G N 1.602 110.454 108.800 0.087 0.000 2.347 203 G HA2 -0.347 3.619 3.960 0.011 0.000 0.247 203 G HA3 -0.347 3.619 3.960 0.011 0.000 0.247 203 G C -0.075 174.841 174.900 0.026 0.000 1.037 203 G CA 0.108 45.225 45.100 0.027 0.000 0.622 203 G HN 0.634 nan 8.290 nan 0.000 0.521 204 Y N 2.505 122.805 120.300 0.001 0.000 2.805 204 Y HA 0.351 4.909 4.550 0.013 0.000 0.337 204 Y C 1.245 177.166 175.900 0.034 0.000 1.252 204 Y CA 1.145 59.250 58.100 0.007 0.000 1.515 204 Y CB 0.696 39.137 38.460 -0.031 0.000 1.305 204 Y HN 0.228 nan 8.280 nan 0.000 0.600 205 S N 4.727 120.546 115.700 0.199 0.000 2.549 205 S HA 0.792 5.268 4.470 0.011 0.000 0.297 205 S C -0.643 174.081 174.600 0.206 0.000 1.115 205 S CA -0.782 57.505 58.200 0.146 0.000 1.059 205 S CB 1.108 64.359 63.200 0.085 0.000 1.046 205 S HN 0.555 nan 8.310 nan 0.000 0.506 206 I N -2.247 118.397 120.570 0.122 0.000 3.102 206 I HA 0.675 4.852 4.170 0.011 0.000 0.310 206 I C -1.079 175.071 176.117 0.055 0.000 1.246 206 I CA -0.967 60.432 61.300 0.165 0.000 0.979 206 I CB 1.331 39.479 38.000 0.246 0.000 1.267 206 I HN 0.472 nan 8.210 nan 0.000 0.451 207 C N 2.903 122.264 119.300 0.102 0.000 2.398 207 C HA 0.978 5.445 4.460 0.011 0.000 0.364 207 C C 0.470 175.517 174.990 0.095 0.000 1.219 207 C CA 0.444 59.499 59.018 0.061 0.000 2.312 207 C CB 0.514 28.308 27.740 0.090 0.000 2.428 207 C HN 1.019 nan 8.230 nan 0.000 0.564 208 A N 1.624 124.480 122.820 0.060 0.000 2.597 208 A HA 0.586 4.913 4.320 0.011 0.000 0.292 208 A C -1.048 176.579 177.584 0.071 0.000 1.057 208 A CA -0.529 51.577 52.037 0.115 0.000 0.674 208 A CB 0.218 19.317 19.000 0.164 0.000 1.278 208 A HN 0.696 nan 8.150 nan 0.000 0.416 209 F N 3.098 123.030 119.950 -0.030 0.000 2.571 209 F HA 0.375 4.912 4.527 0.017 0.000 0.384 209 F C -1.598 174.150 175.800 -0.085 0.000 1.058 209 F CA -0.900 57.027 58.000 -0.122 0.000 1.200 209 F CB 0.788 39.523 39.000 -0.442 0.000 1.077 209 F HN 0.311 nan 8.300 nan 0.000 0.558 210 P HA 0.009 nan 4.420 nan 0.000 0.271 210 P C -0.091 177.170 177.300 -0.066 0.000 1.220 210 P CA -0.055 62.903 63.100 -0.237 0.000 0.768 210 P CB 0.868 32.389 31.700 -0.298 0.000 0.848 211 D N 2.951 123.300 120.400 -0.084 0.000 2.158 211 D HA -0.186 4.460 4.640 0.011 0.000 0.197 211 D C 1.972 178.223 176.300 -0.082 0.000 0.995 211 D CA 1.846 55.827 54.000 -0.033 0.000 0.846 211 D CB -0.568 40.121 40.800 -0.186 0.000 0.941 211 D HN 0.438 nan 8.370 nan 0.000 0.456 212 A N 1.369 124.118 122.820 -0.119 0.000 1.892 212 A HA -0.144 4.182 4.320 0.011 0.000 0.218 212 A C 2.375 179.941 177.584 -0.030 0.000 1.188 212 A CA 2.569 54.546 52.037 -0.100 0.000 0.631 212 A CB -0.799 18.139 19.000 -0.103 0.000 0.822 212 A HN 0.270 nan 8.150 nan 0.000 0.447 213 A N -0.838 121.964 122.820 -0.030 0.000 2.015 213 A HA -0.135 4.191 4.320 0.011 0.000 0.219 213 A C 1.744 179.477 177.584 0.249 0.000 1.163 213 A CA 1.720 53.777 52.037 0.034 0.000 0.646 213 A CB -0.410 18.471 19.000 -0.200 0.000 0.806 213 A HN 0.493 nan 8.150 nan 0.000 0.448 214 D N -0.365 120.248 120.400 0.355 0.000 2.194 214 D HA -0.034 4.613 4.640 0.011 0.000 0.204 214 D C 1.601 178.049 176.300 0.246 0.000 0.964 214 D CA 0.862 55.106 54.000 0.406 0.000 0.846 214 D CB -0.126 41.023 40.800 0.581 0.000 0.962 214 D HN 0.424 nan 8.370 nan 0.000 0.490 215 K N 0.287 120.790 120.400 0.172 0.000 2.515 215 K HA -0.033 4.294 4.320 0.011 0.000 0.196 215 K C 1.554 178.214 176.600 0.099 0.000 1.038 215 K CA 0.699 57.078 56.287 0.153 0.000 0.967 215 K CB 0.302 32.811 32.500 0.015 0.000 0.780 215 K HN 0.094 nan 8.250 nan 0.000 0.483 216 Q N -1.325 118.508 119.800 0.056 0.000 2.280 216 Q HA 0.030 4.377 4.340 0.011 0.000 0.244 216 Q C 1.695 177.694 176.000 -0.001 0.000 0.847 216 Q CA 0.723 56.543 55.803 0.030 0.000 0.945 216 Q CB 0.853 29.612 28.738 0.034 0.000 1.115 216 Q HN 0.350 nan 8.270 nan 0.000 0.513 217 T N 0.456 115.008 114.554 -0.004 0.000 2.788 217 T HA -0.066 4.290 4.350 0.011 0.000 0.268 217 T C -0.896 173.774 174.700 -0.051 0.000 1.044 217 T CA 0.952 63.047 62.100 -0.008 0.000 1.139 217 T CB -1.404 67.471 68.868 0.012 0.000 0.867 217 T HN 0.105 nan 8.240 nan 0.000 0.454 218 P HA -0.114 nan 4.420 nan 0.000 0.216 218 P C 1.270 178.498 177.300 -0.120 0.000 1.150 218 P CA 1.170 64.129 63.100 -0.235 0.000 0.837 218 P CB -0.126 31.274 31.700 -0.500 0.000 0.786 219 E N -0.080 120.077 120.200 -0.072 0.000 2.501 219 E HA -0.120 4.237 4.350 0.011 0.000 0.203 219 E C 1.860 178.455 176.600 -0.008 0.000 1.072 219 E CA 0.816 57.205 56.400 -0.018 0.000 0.885 219 E CB -0.513 29.194 29.700 0.012 0.000 0.813 219 E HN 0.531 nan 8.360 nan 0.000 0.556 220 I N -5.069 115.508 120.570 0.012 0.000 4.338 220 I HA 0.410 4.587 4.170 0.011 0.000 0.329 220 I C 1.128 177.293 176.117 0.079 0.000 1.378 220 I CA 0.462 61.808 61.300 0.076 0.000 1.170 220 I CB 0.995 39.107 38.000 0.185 0.000 1.206 220 I HN 0.011 nan 8.210 nan 0.000 0.432 221 G N 1.397 110.196 108.800 -0.003 0.000 2.176 221 G HA2 -0.405 3.562 3.960 0.011 0.000 0.232 221 G HA3 -0.405 3.562 3.960 0.011 0.000 0.232 221 G C 0.595 175.450 174.900 -0.074 0.000 0.986 221 G CA 0.462 45.531 45.100 -0.053 0.000 0.643 221 G HN 0.489 nan 8.290 nan 0.000 0.522 222 Y N 0.412 120.613 120.300 -0.165 0.000 2.193 222 Y HA 0.262 4.820 4.550 0.014 0.000 0.285 222 Y C 1.563 177.173 175.900 -0.484 0.000 1.166 222 Y CA 2.352 60.304 58.100 -0.247 0.000 1.181 222 Y CB 0.033 38.383 38.460 -0.183 0.000 0.976 222 Y HN 0.362 nan 8.280 nan 0.000 0.520 223 M N -0.118 119.192 119.600 -0.484 0.000 2.464 223 M HA 0.268 4.755 4.480 0.011 0.000 0.308 223 M C -1.819 174.226 176.300 -0.426 0.000 1.127 223 M CA -2.126 52.692 55.300 -0.802 0.000 0.913 223 M CB 2.307 34.390 32.600 -0.862 0.000 1.689 223 M HN -0.254 nan 8.290 nan 0.000 0.445 224 P HA 0.106 nan 4.420 nan 0.000 0.239 224 P C 0.113 177.304 177.300 -0.182 0.000 1.184 224 P CA 0.672 63.620 63.100 -0.253 0.000 0.760 224 P CB 0.306 31.953 31.700 -0.089 0.000 0.884 225 G N -1.782 106.910 108.800 -0.180 0.000 2.489 225 G HA2 0.249 4.215 3.960 0.011 0.000 0.305 225 G HA3 0.249 4.215 3.960 0.011 0.000 0.305 225 G C -1.661 173.166 174.900 -0.121 0.000 1.311 225 G CA -0.655 44.405 45.100 -0.068 0.000 0.813 225 G HN -0.004 nan 8.290 nan 0.000 0.480 226 H N -0.380 118.661 119.070 -0.049 0.000 2.482 226 H HA 0.437 5.000 4.556 0.011 0.000 0.344 226 H C 0.123 175.409 175.328 -0.070 0.000 1.151 226 H CA -0.346 55.691 56.048 -0.019 0.000 1.300 226 H CB 1.739 31.533 29.762 0.054 0.000 1.494 226 H HN 0.187 nan 8.280 nan 0.000 0.542 227 L N 1.143 122.344 121.223 -0.038 0.000 2.426 227 L HA 0.001 4.347 4.340 0.011 0.000 0.271 227 L C 1.674 178.386 176.870 -0.264 0.000 1.169 227 L CA -0.261 54.438 54.840 -0.236 0.000 0.836 227 L CB 0.612 42.406 42.059 -0.442 0.000 1.112 227 L HN 0.755 nan 8.230 nan 0.000 0.465 228 T N -2.189 112.300 114.554 -0.108 0.000 3.072 228 T HA -0.004 4.353 4.350 0.011 0.000 0.266 228 T C 0.020 174.805 174.700 0.140 0.000 1.127 228 T CA 0.114 62.252 62.100 0.065 0.000 1.107 228 T CB -0.130 68.859 68.868 0.202 0.000 0.910 228 T HN 0.681 nan 8.240 nan 0.000 0.513 229 W N -0.668 120.471 121.300 -0.268 0.000 3.059 229 W HA 0.573 5.234 4.660 0.002 0.000 0.329 229 W C -2.566 173.751 176.519 -0.337 0.000 1.246 229 W CA -2.101 55.120 57.345 -0.207 0.000 1.190 229 W CB 0.381 29.829 29.460 -0.019 0.000 1.423 229 W HN -0.148 nan 8.180 nan 0.000 0.571 230 Y N 2.604 123.046 120.300 0.237 0.000 2.350 230 Y HA 0.266 4.825 4.550 0.014 0.000 0.338 230 Y C 1.111 177.151 175.900 0.234 0.000 0.961 230 Y CA -1.074 57.076 58.100 0.084 0.000 1.100 230 Y CB 1.349 39.861 38.460 0.086 0.000 1.179 230 Y HN 0.340 nan 8.280 nan 0.000 0.454 231 F N -0.234 119.764 119.950 0.080 0.000 2.367 231 F HA 0.216 4.754 4.527 0.018 0.000 0.298 231 F C 1.600 177.532 175.800 0.220 0.000 1.094 231 F CA 0.864 59.012 58.000 0.247 0.000 1.409 231 F CB -0.931 38.134 39.000 0.108 0.000 1.064 231 F HN 0.549 nan 8.300 nan 0.000 0.528 232 G N 0.785 109.137 108.800 -0.747 0.000 2.459 232 G HA2 -0.259 3.708 3.960 0.011 0.000 0.217 232 G HA3 -0.259 3.708 3.960 0.011 0.000 0.217 232 G C 1.623 176.431 174.900 -0.154 0.000 1.183 232 G CA 0.952 45.704 45.100 -0.581 0.000 0.776 232 G HN 0.335 nan 8.290 nan 0.000 0.552 233 E N 0.481 120.667 120.200 -0.023 0.000 2.085 233 E HA -0.123 4.234 4.350 0.011 0.000 0.194 233 E C 2.604 179.268 176.600 0.106 0.000 0.994 233 E CA 0.933 57.367 56.400 0.058 0.000 0.801 233 E CB -0.113 29.658 29.700 0.119 0.000 0.743 233 E HN 0.364 nan 8.360 nan 0.000 0.453 234 E N 0.531 120.843 120.200 0.186 0.000 2.051 234 E HA -0.127 4.230 4.350 0.011 0.000 0.192 234 E C 2.451 179.153 176.600 0.170 0.000 0.991 234 E CA 0.467 56.995 56.400 0.213 0.000 0.799 234 E CB -0.490 29.414 29.700 0.340 0.000 0.748 234 E HN 0.308 nan 8.360 nan 0.000 0.449 235 L N 0.912 122.237 121.223 0.170 0.000 2.083 235 L HA -0.194 4.153 4.340 0.011 0.000 0.209 235 L C 2.445 179.382 176.870 0.111 0.000 1.083 235 L CA 1.229 56.167 54.840 0.164 0.000 0.752 235 L CB -0.323 41.840 42.059 0.174 0.000 0.899 235 L HN 0.101 nan 8.230 nan 0.000 0.433 236 K N 0.151 120.592 120.400 0.069 0.000 2.002 236 K HA -0.240 4.087 4.320 0.011 0.000 0.209 236 K C 2.133 178.771 176.600 0.063 0.000 1.048 236 K CA 1.301 57.619 56.287 0.051 0.000 0.930 236 K CB -0.226 32.288 32.500 0.023 0.000 0.714 236 K HN 0.196 nan 8.250 nan 0.000 0.438 237 K N 1.139 121.584 120.400 0.074 0.000 2.103 237 K HA -0.127 4.200 4.320 0.011 0.000 0.207 237 K C 2.194 178.842 176.600 0.080 0.000 1.048 237 K CA 1.222 57.553 56.287 0.075 0.000 0.930 237 K CB -0.037 32.514 32.500 0.086 0.000 0.716 237 K HN 0.102 nan 8.250 nan 0.000 0.444 238 M N -0.952 118.706 119.600 0.096 0.000 2.213 238 M HA -0.100 4.386 4.480 0.011 0.000 0.263 238 M C 0.602 176.954 176.300 0.086 0.000 1.062 238 M CA 2.002 57.361 55.300 0.098 0.000 1.105 238 M CB 0.279 32.951 32.600 0.119 0.000 1.385 238 M HN 0.452 nan 8.290 nan 0.000 0.417 239 G N 0.439 109.289 108.800 0.083 0.000 2.157 239 G HA2 -0.083 3.883 3.960 0.011 0.000 0.114 239 G HA3 -0.083 3.883 3.960 0.011 0.000 0.114 239 G C -0.246 174.702 174.900 0.081 0.000 1.041 239 G CA -0.403 44.740 45.100 0.071 0.000 0.714 239 G HN 0.368 nan 8.290 nan 0.000 0.492 240 M N 0.180 119.837 119.600 0.094 0.000 2.537 240 M HA 0.463 4.950 4.480 0.011 0.000 0.324 240 M C -0.411 175.936 176.300 0.079 0.000 1.187 240 M CA -0.853 54.514 55.300 0.111 0.000 0.993 240 M CB 1.375 34.067 32.600 0.152 0.000 1.666 240 M HN 0.040 nan 8.290 nan 0.000 0.461 241 N N 2.157 120.902 118.700 0.075 0.000 2.439 241 N HA 0.376 5.122 4.740 0.011 0.000 0.249 241 N C -0.992 174.530 175.510 0.019 0.000 1.003 241 N CA -0.117 52.952 53.050 0.033 0.000 0.942 241 N CB 0.694 39.191 38.487 0.017 0.000 1.115 241 N HN 0.483 nan 8.380 nan 0.000 0.505 242 I N 3.901 124.467 120.570 -0.007 0.000 2.294 242 I HA 0.107 4.283 4.170 0.011 0.000 0.295 242 I C 1.103 177.178 176.117 -0.070 0.000 1.098 242 I CA -0.357 60.923 61.300 -0.034 0.000 1.277 242 I CB 0.237 38.201 38.000 -0.061 0.000 1.434 242 I HN 0.575 nan 8.210 nan 0.000 0.498 243 I N 3.102 123.607 120.570 -0.108 0.000 3.646 243 I HA 0.083 4.260 4.170 0.011 0.000 0.301 243 I C 0.488 176.530 176.117 -0.125 0.000 1.276 243 I CA 0.194 61.404 61.300 -0.149 0.000 1.254 243 I CB -0.560 37.263 38.000 -0.295 0.000 1.020 243 I HN 0.554 nan 8.210 nan 0.000 0.473 244 N N 0.894 119.532 118.700 -0.104 0.000 2.225 244 N HA 0.205 4.952 4.740 0.011 0.000 0.298 244 N C -0.924 174.523 175.510 -0.104 0.000 1.076 244 N CA -0.443 52.551 53.050 -0.093 0.000 0.792 244 N CB 1.751 40.188 38.487 -0.082 0.000 1.498 244 N HN 0.199 nan 8.380 nan 0.000 0.474 245 D N -1.537 118.802 120.400 -0.101 0.000 2.469 245 D HA 0.133 4.780 4.640 0.011 0.000 0.213 245 D C -0.744 175.479 176.300 -0.129 0.000 1.135 245 D CA 0.018 53.950 54.000 -0.114 0.000 0.834 245 D CB 0.217 40.962 40.800 -0.091 0.000 1.009 245 D HN 0.582 nan 8.370 nan 0.000 0.507 246 D N 0.181 120.506 120.400 -0.125 0.000 2.523 246 D HA 0.359 5.005 4.640 0.011 0.000 0.236 246 D C -0.628 175.588 176.300 -0.140 0.000 1.094 246 D CA -0.817 53.108 54.000 -0.125 0.000 0.942 246 D CB 1.255 42.007 40.800 -0.080 0.000 1.447 246 D HN -0.027 nan 8.370 nan 0.000 0.479 247 I N 0.690 121.183 120.570 -0.129 0.000 2.312 247 I HA 0.283 4.460 4.170 0.011 0.000 0.290 247 I C 0.928 177.070 176.117 0.042 0.000 1.008 247 I CA -0.135 61.125 61.300 -0.067 0.000 1.226 247 I CB 1.571 39.529 38.000 -0.071 0.000 1.371 247 I HN 0.662 nan 8.210 nan 0.000 0.468 248 T N 0.134 114.728 114.554 0.068 0.000 3.029 248 T HA 0.291 4.648 4.350 0.011 0.000 0.256 248 T C 1.118 175.881 174.700 0.104 0.000 0.914 248 T CA 0.401 62.532 62.100 0.052 0.000 0.880 248 T CB 0.821 69.694 68.868 0.007 0.000 1.246 248 T HN 0.831 nan 8.240 nan 0.000 0.523 249 G N 1.805 110.697 108.800 0.154 0.000 2.135 249 G HA2 -0.188 3.779 3.960 0.011 0.000 0.183 249 G HA3 -0.188 3.779 3.960 0.011 0.000 0.183 249 G C -0.072 174.881 174.900 0.088 0.000 1.004 249 G CA -0.128 45.070 45.100 0.164 0.000 0.677 249 G HN 0.778 nan 8.290 nan 0.000 0.512 250 R N 0.560 121.099 120.500 0.065 0.000 2.442 250 R HA 0.542 4.888 4.340 0.011 0.000 0.291 250 R C 0.942 177.286 176.300 0.073 0.000 1.069 250 R CA 0.335 56.469 56.100 0.057 0.000 1.022 250 R CB 0.717 31.042 30.300 0.041 0.000 0.976 250 R HN 0.737 nan 8.270 nan 0.000 0.443 251 V N 1.336 121.296 119.914 0.078 0.000 2.975 251 V HA 0.600 4.726 4.120 0.011 0.000 0.318 251 V C -0.559 175.631 176.094 0.160 0.000 1.077 251 V CA -0.613 61.743 62.300 0.095 0.000 1.000 251 V CB 1.780 33.630 31.823 0.045 0.000 1.066 251 V HN 0.862 nan 8.190 nan 0.000 0.452 252 H N 1.491 120.585 119.070 0.040 0.000 3.012 252 H HA 0.527 5.089 4.556 0.011 0.000 0.367 252 H C -1.548 173.819 175.328 0.065 0.000 1.211 252 H CA -0.696 55.381 56.048 0.048 0.000 1.139 252 H CB 2.575 32.370 29.762 0.056 0.000 1.838 252 H HN 0.957 nan 8.280 nan 0.000 0.550 253 K N 2.629 122.731 120.400 -0.496 0.000 2.324 253 K HA 0.300 4.627 4.320 0.011 0.000 0.253 253 K C -1.787 174.698 176.600 -0.191 0.000 0.932 253 K CA -0.603 55.557 56.287 -0.212 0.000 0.799 253 K CB 1.538 33.949 32.500 -0.148 0.000 1.154 253 K HN 0.489 nan 8.250 nan 0.000 0.425 254 D N 3.862 124.304 120.400 0.069 0.000 2.375 254 D HA 0.324 4.971 4.640 0.011 0.000 0.241 254 D C -0.633 175.795 176.300 0.213 0.000 1.361 254 D CA -0.085 53.996 54.000 0.134 0.000 0.995 254 D CB 0.580 41.534 40.800 0.257 0.000 1.312 254 D HN 0.827 nan 8.370 nan 0.000 0.576 255 R N 1.244 121.810 120.500 0.110 0.000 3.815 255 R HA -0.198 4.149 4.340 0.011 0.000 0.470 255 R C 0.088 176.473 176.300 0.142 0.000 0.241 255 R CA 1.324 57.495 56.100 0.120 0.000 1.481 255 R CB -0.648 29.763 30.300 0.185 0.000 0.988 255 R HN 0.365 nan 8.270 nan 0.000 0.570 256 K N 1.310 121.757 120.400 0.079 0.000 2.911 256 K HA 0.148 4.475 4.320 0.011 0.000 0.239 256 K C -0.387 176.300 176.600 0.146 0.000 1.090 256 K CA 0.100 56.373 56.287 -0.023 0.000 1.225 256 K CB -0.287 31.974 32.500 -0.397 0.000 1.087 256 K HN 0.170 nan 8.250 nan 0.000 0.464 257 L N 0.896 122.237 121.223 0.196 0.000 2.427 257 L HA 0.358 4.705 4.340 0.011 0.000 0.264 257 L C -1.317 175.667 176.870 0.189 0.000 0.989 257 L CA -0.574 54.350 54.840 0.140 0.000 0.865 257 L CB 0.900 42.949 42.059 -0.016 0.000 1.209 257 L HN 0.017 nan 8.230 nan 0.000 0.430 258 L N 4.091 125.426 121.223 0.187 0.000 2.317 258 L HA 0.899 5.246 4.340 0.011 0.000 0.281 258 L C 0.120 177.092 176.870 0.170 0.000 1.024 258 L CA -0.503 54.421 54.840 0.140 0.000 0.810 258 L CB 1.899 43.989 42.059 0.052 0.000 1.240 258 L HN 0.682 nan 8.230 nan 0.000 0.427 259 T N -0.985 113.673 114.554 0.173 0.000 2.883 259 T HA 0.840 5.196 4.350 0.011 0.000 0.296 259 T C -0.224 174.562 174.700 0.144 0.000 1.117 259 T CA -0.637 61.574 62.100 0.186 0.000 1.006 259 T CB 2.139 71.144 68.868 0.228 0.000 1.191 259 T HN 0.755 nan 8.240 nan 0.000 0.508 260 G N -0.482 108.392 108.800 0.124 0.000 2.816 260 G HA2 0.593 4.560 3.960 0.011 0.000 0.288 260 G HA3 0.593 4.560 3.960 0.011 0.000 0.288 260 G C -0.301 174.649 174.900 0.083 0.000 1.334 260 G CA -0.445 44.711 45.100 0.093 0.000 0.978 260 G HN 0.760 nan 8.290 nan 0.000 0.493 261 D N -2.348 118.092 120.400 0.066 0.000 2.455 261 D HA 0.144 4.791 4.640 0.011 0.000 0.228 261 D C 1.079 177.438 176.300 0.098 0.000 1.070 261 D CA 0.938 54.973 54.000 0.058 0.000 0.881 261 D CB 0.426 41.234 40.800 0.014 0.000 1.087 261 D HN 0.602 nan 8.370 nan 0.000 0.498 262 S N -1.527 114.209 115.700 0.060 0.000 2.672 262 S HA 0.450 4.926 4.470 0.011 0.000 0.271 262 S C -2.540 171.959 174.600 -0.169 0.000 1.171 262 S CA -0.939 57.272 58.200 0.017 0.000 0.817 262 S CB 1.628 64.826 63.200 -0.003 0.000 1.150 262 S HN -0.274 nan 8.310 nan 0.000 0.478 263 P HA -0.003 nan 4.420 nan 0.000 0.217 263 P C 0.869 178.039 177.300 -0.217 0.000 1.148 263 P CA 1.205 64.007 63.100 -0.496 0.000 0.828 263 P CB -0.250 31.052 31.700 -0.663 0.000 0.783 264 F N -0.703 119.243 119.950 -0.007 0.000 2.583 264 F HA 0.021 4.557 4.527 0.014 0.000 0.297 264 F C 2.097 177.899 175.800 0.002 0.000 1.131 264 F CA 0.466 58.471 58.000 0.007 0.000 1.467 264 F CB -1.508 37.501 39.000 0.015 0.000 1.097 264 F HN -0.039 nan 8.300 nan 0.000 0.586 265 A N -0.777 122.113 122.820 0.117 0.000 2.343 265 A HA 0.537 4.863 4.320 0.011 0.000 0.223 265 A C 2.245 179.853 177.584 0.041 0.000 1.214 265 A CA 0.575 52.658 52.037 0.077 0.000 0.900 265 A CB -0.646 18.395 19.000 0.067 0.000 0.942 265 A HN 0.167 nan 8.150 nan 0.000 0.507 266 A N 1.471 124.306 122.820 0.024 0.000 1.884 266 A HA -0.303 4.024 4.320 0.011 0.000 0.219 266 A C 2.066 179.673 177.584 0.037 0.000 1.197 266 A CA 2.036 54.089 52.037 0.026 0.000 0.637 266 A CB -0.877 18.128 19.000 0.010 0.000 0.827 266 A HN 0.699 nan 8.150 nan 0.000 0.450 267 N N 0.068 118.802 118.700 0.057 0.000 2.022 267 N HA -0.159 4.588 4.740 0.011 0.000 0.194 267 N C 1.988 177.457 175.510 -0.069 0.000 1.057 267 N CA 1.840 54.927 53.050 0.062 0.000 0.849 267 N CB -0.351 38.198 38.487 0.103 0.000 1.044 267 N HN 0.359 nan 8.380 nan 0.000 0.424 268 A N 1.083 123.880 122.820 -0.039 0.000 2.042 268 A HA -0.163 4.163 4.320 0.011 0.000 0.222 268 A C 2.143 179.664 177.584 -0.106 0.000 1.167 268 A CA 1.174 53.167 52.037 -0.074 0.000 0.649 268 A CB -0.672 18.317 19.000 -0.018 0.000 0.809 268 A HN 0.487 nan 8.150 nan 0.000 0.457 269 L N -0.301 120.875 121.223 -0.078 0.000 2.072 269 L HA 0.101 4.447 4.340 0.011 0.000 0.205 269 L C 2.394 179.165 176.870 -0.165 0.000 1.079 269 L CA 2.208 56.999 54.840 -0.081 0.000 0.752 269 L CB -1.200 40.847 42.059 -0.020 0.000 0.906 269 L HN 0.265 nan 8.230 nan 0.000 0.436 270 G N -0.680 107.998 108.800 -0.203 0.000 2.442 270 G HA2 -0.316 3.651 3.960 0.011 0.000 0.219 270 G HA3 -0.316 3.651 3.960 0.011 0.000 0.219 270 G C 1.738 176.371 174.900 -0.445 0.000 1.141 270 G CA 0.916 45.850 45.100 -0.276 0.000 0.763 270 G HN 0.386 nan 8.290 nan 0.000 0.554 271 K N -0.662 119.393 120.400 -0.575 0.000 2.074 271 K HA -0.010 4.316 4.320 0.011 0.000 0.209 271 K C 2.423 178.879 176.600 -0.240 0.000 1.048 271 K CA 1.080 57.108 56.287 -0.431 0.000 0.926 271 K CB -0.226 32.090 32.500 -0.305 0.000 0.713 271 K HN 0.310 nan 8.250 nan 0.000 0.444 272 L N -0.156 120.946 121.223 -0.202 0.000 2.095 272 L HA -0.062 4.285 4.340 0.011 0.000 0.204 272 L C 2.188 178.931 176.870 -0.211 0.000 1.080 272 L CA 1.178 55.922 54.840 -0.160 0.000 0.759 272 L CB -0.251 41.737 42.059 -0.117 0.000 0.914 272 L HN 0.129 nan 8.230 nan 0.000 0.439 273 A N -0.364 122.305 122.820 -0.251 0.000 1.940 273 A HA -0.188 4.138 4.320 0.011 0.000 0.219 273 A C 2.376 179.747 177.584 -0.355 0.000 1.176 273 A CA 1.724 53.547 52.037 -0.357 0.000 0.631 273 A CB -0.939 17.853 19.000 -0.346 0.000 0.814 273 A HN 0.531 nan 8.150 nan 0.000 0.446 274 A N -0.894 121.788 122.820 -0.230 0.000 1.828 274 A HA -0.230 4.096 4.320 0.011 0.000 0.215 274 A C 2.123 179.642 177.584 -0.109 0.000 1.203 274 A CA 2.037 53.997 52.037 -0.129 0.000 0.614 274 A CB -0.898 18.062 19.000 -0.066 0.000 0.844 274 A HN 0.527 nan 8.150 nan 0.000 0.445 275 Q N -0.911 118.827 119.800 -0.104 0.000 2.047 275 Q HA -0.247 4.100 4.340 0.011 0.000 0.211 275 Q C 2.098 178.056 176.000 -0.070 0.000 1.005 275 Q CA 2.332 58.095 55.803 -0.067 0.000 0.866 275 Q CB -0.173 28.525 28.738 -0.067 0.000 0.938 275 Q HN 0.624 nan 8.270 nan 0.000 0.414 276 E N -0.615 119.496 120.200 -0.149 0.000 2.110 276 E HA -0.169 4.188 4.350 0.011 0.000 0.193 276 E C 1.900 178.408 176.600 -0.154 0.000 0.988 276 E CA 1.163 57.478 56.400 -0.141 0.000 0.804 276 E CB -0.127 29.408 29.700 -0.275 0.000 0.745 276 E HN 0.524 nan 8.360 nan 0.000 0.458 277 M N -0.306 119.088 119.600 -0.343 0.000 2.287 277 M HA -0.009 4.478 4.480 0.011 0.000 0.266 277 M C 2.432 178.843 176.300 0.186 0.000 1.079 277 M CA 0.642 55.849 55.300 -0.156 0.000 1.146 277 M CB -0.276 32.027 32.600 -0.495 0.000 1.374 277 M HN 0.077 nan 8.290 nan 0.000 0.435 278 L N 0.299 121.604 121.223 0.136 0.000 1.961 278 L HA -0.159 4.188 4.340 0.011 0.000 0.210 278 L C 2.831 179.772 176.870 0.119 0.000 1.072 278 L CA 1.464 56.397 54.840 0.155 0.000 0.749 278 L CB -0.762 41.350 42.059 0.088 0.000 0.889 278 L HN 0.263 nan 8.230 nan 0.000 0.432 279 A N -0.212 122.659 122.820 0.085 0.000 1.978 279 A HA -0.025 4.302 4.320 0.011 0.000 0.220 279 A C 1.494 179.136 177.584 0.098 0.000 1.170 279 A CA 1.295 53.377 52.037 0.075 0.000 0.636 279 A CB -0.708 18.325 19.000 0.055 0.000 0.810 279 A HN 0.422 nan 8.150 nan 0.000 0.448 280 A N 0.000 122.909 122.820 0.148 0.000 2.254 280 A HA 0.000 4.327 4.320 0.011 0.000 0.244 280 A CA 0.000 52.133 52.037 0.159 0.000 0.836 280 A CB 0.000 19.149 19.000 0.248 0.000 0.831 280 A HN 0.000 nan 8.150 nan 0.000 0.486