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 1je5_1_A DATA FIRST_RESID 1 DATA SEQUENCE MAKKIFTSAL GTAEPYAYIA KPDYGNXXXG FGNPRGVYKV DLTIPNKDPR DATA SEQUENCE CQRMVDEIVK CHEEAYAAAV EEYEANPPXX XXXXXPLKPY EGDMPFFDNG DATA SEQUENCE DGTTTFKFKC YASFQDKKTK ETKHINLVVV DSKGKKMEDV PIIGGGSKLK DATA SEQUENCE VKYSLVPYKW NTAVGASVKL QLESVMLVEL ATXXXXXXDW ADEVEEN 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.313 176.300 0.021 0.000 1.140 1 M CA 0.000 55.307 55.300 0.011 0.000 0.988 1 M CB 0.000 32.628 32.600 0.046 0.000 1.302 2 A N 0.870 123.685 122.820 -0.009 0.000 3.215 2 A HA 0.610 4.892 4.320 -0.063 0.000 0.269 2 A C 1.182 178.758 177.584 -0.012 0.000 1.517 2 A CA 0.045 52.078 52.037 -0.007 0.000 1.221 2 A CB -0.161 18.815 19.000 -0.039 0.000 1.160 2 A HN 0.749 nan 8.150 nan 0.000 0.620 3 K N 1.206 121.611 120.400 0.008 0.000 2.074 3 K HA 0.112 4.394 4.320 -0.063 0.000 0.214 3 K C 0.778 177.357 176.600 -0.035 0.000 1.029 3 K CA 0.946 57.229 56.287 -0.006 0.000 0.966 3 K CB -0.194 32.315 32.500 0.014 0.000 0.945 3 K HN 0.385 nan 8.250 nan 0.000 0.453 4 K N 1.529 121.914 120.400 -0.025 0.000 2.349 4 K HA 0.126 4.408 4.320 -0.063 0.000 0.288 4 K C -0.823 175.679 176.600 -0.163 0.000 1.058 4 K CA -0.200 56.007 56.287 -0.134 0.000 0.953 4 K CB 0.238 32.672 32.500 -0.110 0.000 0.997 4 K HN 0.195 nan 8.250 nan 0.000 0.477 5 I N 6.028 126.434 120.570 -0.274 0.000 2.354 5 I HA 0.281 4.414 4.170 -0.063 0.000 0.292 5 I C -0.296 175.559 176.117 -0.436 0.000 0.989 5 I CA -0.537 60.626 61.300 -0.229 0.000 1.188 5 I CB 0.588 38.495 38.000 -0.155 0.000 1.342 5 I HN 0.493 nan 8.210 nan 0.000 0.457 6 F N 3.254 122.904 119.950 -0.500 0.000 2.483 6 F HA 0.559 5.048 4.527 -0.062 0.000 0.329 6 F C 0.741 176.204 175.800 -0.563 0.000 1.064 6 F CA -0.610 57.026 58.000 -0.606 0.000 0.986 6 F CB 1.590 40.004 39.000 -0.978 0.000 1.218 6 F HN 0.244 nan 8.300 nan 0.000 0.484 7 T N 0.502 115.001 114.554 -0.090 0.000 2.824 7 T HA 0.447 4.759 4.350 -0.063 0.000 0.282 7 T C -0.256 174.529 174.700 0.141 0.000 0.993 7 T CA -0.929 61.175 62.100 0.006 0.000 0.967 7 T CB 1.399 70.247 68.868 -0.034 0.000 0.960 7 T HN 0.680 nan 8.240 nan 0.000 0.441 8 S N 2.164 117.963 115.700 0.165 0.000 2.634 8 S HA 0.745 5.178 4.470 -0.063 0.000 0.261 8 S C 0.593 175.172 174.600 -0.035 0.000 1.271 8 S CA -0.809 57.420 58.200 0.048 0.000 0.985 8 S CB 0.563 63.685 63.200 -0.129 0.000 0.968 8 S HN 0.951 nan 8.310 nan 0.000 0.568 9 A N 0.360 123.130 122.820 -0.083 0.000 2.296 9 A HA 0.546 4.828 4.320 -0.063 0.000 0.264 9 A C 0.015 177.566 177.584 -0.055 0.000 1.097 9 A CA -0.698 51.305 52.037 -0.058 0.000 0.811 9 A CB -0.224 18.740 19.000 -0.059 0.000 1.072 9 A HN 1.009 nan 8.150 nan 0.000 0.495 10 L N 0.858 122.060 121.223 -0.035 0.000 2.455 10 L HA 0.528 4.830 4.340 -0.063 0.000 0.272 10 L C 0.546 177.407 176.870 -0.016 0.000 1.174 10 L CA 1.382 56.205 54.840 -0.028 0.000 0.869 10 L CB 0.154 42.201 42.059 -0.019 0.000 1.130 10 L HN 0.840 nan 8.230 nan 0.000 0.474 11 G N 2.636 111.429 108.800 -0.012 0.000 2.921 11 G HA2 0.621 4.543 3.960 -0.063 0.000 0.291 11 G HA3 0.621 4.543 3.960 -0.063 0.000 0.291 11 G C -1.373 173.534 174.900 0.012 0.000 1.370 11 G CA -0.522 44.586 45.100 0.012 0.000 0.847 11 G HN 0.513 nan 8.290 nan 0.000 0.532 12 T N 0.548 115.117 114.554 0.024 0.000 2.807 12 T HA 0.642 4.955 4.350 -0.063 0.000 0.279 12 T C 0.281 174.995 174.700 0.024 0.000 0.993 12 T CA 0.024 62.133 62.100 0.015 0.000 0.970 12 T CB 1.428 70.303 68.868 0.012 0.000 0.950 12 T HN 0.929 nan 8.240 nan 0.000 0.441 13 A N 3.336 126.163 122.820 0.012 0.000 2.401 13 A HA 0.482 4.764 4.320 -0.063 0.000 0.259 13 A C 0.544 178.128 177.584 0.001 0.000 1.103 13 A CA -0.472 51.575 52.037 0.018 0.000 0.789 13 A CB 0.215 19.218 19.000 0.005 0.000 1.035 13 A HN 0.700 nan 8.150 nan 0.000 0.491 14 E N 2.311 122.521 120.200 0.018 0.000 2.374 14 E HA 0.294 4.606 4.350 -0.063 0.000 0.260 14 E C -2.117 174.442 176.600 -0.069 0.000 1.101 14 E CA -1.615 54.784 56.400 -0.002 0.000 0.907 14 E CB 0.152 29.882 29.700 0.050 0.000 1.014 14 E HN 0.519 nan 8.360 nan 0.000 0.427 15 P HA -0.055 nan 4.420 nan 0.000 0.270 15 P C -0.599 176.470 177.300 -0.386 0.000 1.223 15 P CA 0.152 62.985 63.100 -0.446 0.000 0.785 15 P CB 0.192 31.444 31.700 -0.748 0.000 0.923 16 Y N -3.271 117.004 120.300 -0.042 0.000 3.790 16 Y HA -0.196 4.316 4.550 -0.064 0.000 0.226 16 Y C 0.854 176.667 175.900 -0.145 0.000 1.257 16 Y CA -0.158 57.878 58.100 -0.107 0.000 1.765 16 Y CB -2.329 36.133 38.460 0.004 0.000 1.552 16 Y HN 0.525 nan 8.280 nan 0.000 0.650 17 A N -0.779 122.008 122.820 -0.055 0.000 2.313 17 A HA 0.646 4.928 4.320 -0.063 0.000 0.261 17 A C -0.672 176.801 177.584 -0.186 0.000 1.090 17 A CA -0.158 51.891 52.037 0.018 0.000 0.807 17 A CB 0.372 19.395 19.000 0.039 0.000 1.055 17 A HN 0.359 nan 8.150 nan 0.000 0.492 18 Y N 1.120 121.484 120.300 0.107 0.000 2.646 18 Y HA 0.431 4.943 4.550 -0.063 0.000 0.334 18 Y C 0.461 176.481 175.900 0.199 0.000 1.004 18 Y CA -0.096 58.066 58.100 0.104 0.000 1.301 18 Y CB 1.059 39.532 38.460 0.022 0.000 1.093 18 Y HN 0.525 nan 8.280 nan 0.000 0.530 19 I N 0.127 120.852 120.570 0.258 0.000 3.673 19 I HA 0.092 4.224 4.170 -0.063 0.000 0.281 19 I C 2.095 178.366 176.117 0.256 0.000 1.182 19 I CA 0.470 61.922 61.300 0.253 0.000 1.391 19 I CB 0.205 38.267 38.000 0.103 0.000 1.383 19 I HN 0.568 nan 8.210 nan 0.000 0.456 20 A N 1.557 124.486 122.820 0.183 0.000 2.067 20 A HA -0.066 4.216 4.320 -0.063 0.000 0.219 20 A C 0.813 178.553 177.584 0.260 0.000 1.158 20 A CA 1.154 53.291 52.037 0.166 0.000 0.661 20 A CB -0.330 18.731 19.000 0.100 0.000 0.801 20 A HN 0.511 nan 8.150 nan 0.000 0.452 21 K N -1.829 118.756 120.400 0.309 0.000 2.575 21 K HA 0.532 4.814 4.320 -0.063 0.000 0.279 21 K C -3.589 173.097 176.600 0.143 0.000 0.969 21 K CA -1.993 54.466 56.287 0.286 0.000 0.868 21 K CB 2.034 34.669 32.500 0.225 0.000 1.457 21 K HN -0.138 nan 8.250 nan 0.000 0.426 22 P HA 0.090 nan 4.420 nan 0.000 0.280 22 P C -1.104 175.885 177.300 -0.518 0.000 1.272 22 P CA -0.208 62.480 63.100 -0.686 0.000 0.819 22 P CB 0.622 31.538 31.700 -1.308 0.000 1.122 23 D N 0.277 120.204 120.400 -0.789 0.000 2.380 23 D HA 0.110 4.712 4.640 -0.063 0.000 0.230 23 D C -0.730 175.187 176.300 -0.640 0.000 1.154 23 D CA -0.274 53.147 54.000 -0.964 0.000 0.859 23 D CB -0.518 39.438 40.800 -1.407 0.000 1.045 23 D HN 0.209 nan 8.370 nan 0.000 0.495 24 Y N 2.364 122.536 120.300 -0.213 0.000 2.867 24 Y HA 0.265 4.778 4.550 -0.063 0.000 0.351 24 Y C 2.011 177.826 175.900 -0.141 0.000 1.046 24 Y CA -0.643 57.374 58.100 -0.138 0.000 1.520 24 Y CB 0.869 39.283 38.460 -0.077 0.000 1.337 24 Y HN 0.573 nan 8.280 nan 0.000 0.525 25 G N 1.435 110.177 108.800 -0.096 0.000 2.556 25 G HA2 -0.434 3.488 3.960 -0.063 0.000 0.220 25 G HA3 -0.434 3.488 3.960 -0.063 0.000 0.220 25 G C 0.734 175.543 174.900 -0.152 0.000 1.156 25 G CA 1.002 46.025 45.100 -0.128 0.000 0.766 25 G HN 0.722 nan 8.290 nan 0.000 0.583 31 F N 1.157 121.110 119.950 0.004 0.000 2.396 31 F HA 0.861 5.350 4.527 -0.064 0.000 0.343 31 F C 1.025 176.829 175.800 0.006 0.000 1.104 31 F CA -0.559 57.445 58.000 0.006 0.000 1.161 31 F CB 1.404 40.406 39.000 0.004 0.000 1.146 31 F HN 0.639 nan 8.300 nan 0.000 0.522 32 G N 1.378 110.248 108.800 0.117 0.000 2.334 32 G HA2 -0.070 3.852 3.960 -0.063 0.000 0.249 32 G HA3 -0.070 3.852 3.960 -0.063 0.000 0.249 32 G C -1.160 173.764 174.900 0.040 0.000 1.327 32 G CA -1.277 43.874 45.100 0.085 0.000 0.979 32 G HN 0.638 nan 8.290 nan 0.000 0.471 33 N N 1.975 120.696 118.700 0.034 0.000 2.182 33 N HA 0.042 4.744 4.740 -0.063 0.000 0.283 33 N C -0.997 174.522 175.510 0.016 0.000 1.380 33 N CA 0.069 53.131 53.050 0.020 0.000 0.874 33 N CB 1.224 39.747 38.487 0.060 0.000 1.190 33 N HN 0.149 nan 8.380 nan 0.000 0.494 34 P HA -0.070 nan 4.420 nan 0.000 0.217 34 P C 0.241 177.579 177.300 0.064 0.000 1.150 34 P CA 0.619 63.735 63.100 0.028 0.000 0.832 34 P CB 0.213 31.923 31.700 0.016 0.000 0.787 35 R N 0.633 121.150 120.500 0.029 0.000 2.566 35 R HA 0.203 4.505 4.340 -0.063 0.000 0.273 35 R C 0.930 177.278 176.300 0.079 0.000 0.981 35 R CA 0.574 56.706 56.100 0.054 0.000 1.091 35 R CB -0.356 29.892 30.300 -0.087 0.000 0.924 35 R HN 0.103 nan 8.270 nan 0.000 0.411 36 G N 1.544 110.368 108.800 0.042 0.000 2.606 36 G HA2 0.408 4.331 3.960 -0.063 0.000 0.252 36 G HA3 0.408 4.331 3.960 -0.063 0.000 0.252 36 G C -1.103 173.643 174.900 -0.256 0.000 1.206 36 G CA -0.557 44.312 45.100 -0.385 0.000 0.861 36 G HN 0.447 nan 8.290 nan 0.000 0.561 37 V N 0.806 120.463 119.914 -0.427 0.000 2.623 37 V HA 0.303 4.385 4.120 -0.063 0.000 0.304 37 V C -1.227 174.668 176.094 -0.331 0.000 1.054 37 V CA -0.778 61.360 62.300 -0.270 0.000 0.882 37 V CB 1.479 33.184 31.823 -0.195 0.000 1.002 37 V HN 0.679 nan 8.190 nan 0.000 0.424 38 Y N 4.164 124.417 120.300 -0.078 0.000 2.310 38 Y HA 0.700 5.212 4.550 -0.064 0.000 0.326 38 Y C 0.537 176.456 175.900 0.031 0.000 1.151 38 Y CA -0.256 57.849 58.100 0.008 0.000 1.195 38 Y CB 1.531 40.001 38.460 0.017 0.000 1.210 38 Y HN 0.640 nan 8.280 nan 0.000 0.483 39 K N 0.511 121.078 120.400 0.277 0.000 2.587 39 K HA 0.796 5.078 4.320 -0.063 0.000 0.276 39 K C -2.271 174.475 176.600 0.243 0.000 0.956 39 K CA -1.086 55.334 56.287 0.222 0.000 0.857 39 K CB 2.248 34.840 32.500 0.153 0.000 1.431 39 K HN 0.460 nan 8.250 nan 0.000 0.420 40 V N 0.802 120.852 119.914 0.227 0.000 3.000 40 V HA 0.366 4.448 4.120 -0.063 0.000 0.300 40 V C -2.081 174.154 176.094 0.234 0.000 1.251 40 V CA -0.543 61.879 62.300 0.204 0.000 0.972 40 V CB 2.237 34.154 31.823 0.157 0.000 1.065 40 V HN 0.883 nan 8.190 nan 0.000 0.431 41 D N 5.493 125.997 120.400 0.172 0.000 2.349 41 D HA 0.445 5.048 4.640 -0.063 0.000 0.232 41 D C -0.538 175.847 176.300 0.142 0.000 1.071 41 D CA 0.115 54.194 54.000 0.133 0.000 0.832 41 D CB 2.062 42.928 40.800 0.110 0.000 1.086 41 D HN 0.487 nan 8.370 nan 0.000 0.504 42 L N 2.330 123.675 121.223 0.203 0.000 2.287 42 L HA 0.357 4.659 4.340 -0.063 0.000 0.287 42 L C -0.440 176.531 176.870 0.168 0.000 1.022 42 L CA -0.289 54.672 54.840 0.202 0.000 0.814 42 L CB 1.395 43.644 42.059 0.317 0.000 1.217 42 L HN 0.230 nan 8.230 nan 0.000 0.420 43 T N 5.999 120.612 114.554 0.098 0.000 2.749 43 T HA 0.553 4.865 4.350 -0.063 0.000 0.287 43 T C -0.072 174.681 174.700 0.089 0.000 0.970 43 T CA -0.167 61.976 62.100 0.071 0.000 0.980 43 T CB 0.985 69.872 68.868 0.032 0.000 0.924 43 T HN 0.339 nan 8.240 nan 0.000 0.456 44 I N 4.972 125.620 120.570 0.130 0.000 2.509 44 I HA 0.364 4.496 4.170 -0.063 0.000 0.293 44 I C -2.420 173.746 176.117 0.082 0.000 1.020 44 I CA -3.024 58.340 61.300 0.107 0.000 1.088 44 I CB 2.421 40.504 38.000 0.137 0.000 1.267 44 I HN 0.295 nan 8.210 nan 0.000 0.430 45 P HA 0.102 nan 4.420 nan 0.000 0.267 45 P C -0.087 177.237 177.300 0.040 0.000 1.205 45 P CA -0.035 63.086 63.100 0.036 0.000 0.765 45 P CB 0.447 32.161 31.700 0.024 0.000 0.828 46 N N 3.251 121.971 118.700 0.033 0.000 2.289 46 N HA -0.160 4.542 4.740 -0.063 0.000 0.184 46 N C 1.342 176.865 175.510 0.021 0.000 1.016 46 N CA 1.200 54.267 53.050 0.029 0.000 0.872 46 N CB -0.298 38.201 38.487 0.020 0.000 0.973 46 N HN 0.569 nan 8.380 nan 0.000 0.433 47 K N 0.173 120.584 120.400 0.018 0.000 2.486 47 K HA -0.004 4.278 4.320 -0.063 0.000 0.194 47 K C 0.150 176.757 176.600 0.011 0.000 1.033 47 K CA 0.267 56.562 56.287 0.013 0.000 1.004 47 K CB 0.165 32.672 32.500 0.011 0.000 0.798 47 K HN -0.094 nan 8.250 nan 0.000 0.495 48 D N 2.215 122.624 120.400 0.014 0.000 2.371 48 D HA 0.067 4.669 4.640 -0.063 0.000 0.256 48 D C -1.701 174.604 176.300 0.008 0.000 1.193 48 D CA -2.316 51.689 54.000 0.009 0.000 0.881 48 D CB 1.651 42.456 40.800 0.008 0.000 1.143 48 D HN -0.077 nan 8.370 nan 0.000 0.473 49 P HA -0.135 nan 4.420 nan 0.000 0.218 49 P C 1.170 178.472 177.300 0.003 0.000 1.148 49 P CA 0.898 64.001 63.100 0.004 0.000 0.822 49 P CB 0.259 31.961 31.700 0.003 0.000 0.784 50 R N -0.373 120.126 120.500 -0.002 0.000 2.148 50 R HA -0.089 4.213 4.340 -0.063 0.000 0.227 50 R C 2.116 178.404 176.300 -0.020 0.000 1.103 50 R CA 1.301 57.397 56.100 -0.007 0.000 0.983 50 R CB -1.662 28.630 30.300 -0.014 0.000 0.874 50 R HN 0.176 nan 8.270 nan 0.000 0.451 51 C N -0.056 119.238 119.300 -0.009 0.000 2.413 51 C HA -0.069 4.353 4.460 -0.063 0.000 0.276 51 C C 2.570 177.581 174.990 0.035 0.000 1.236 51 C CA 1.064 60.096 59.018 0.022 0.000 1.735 51 C CB -0.691 27.093 27.740 0.073 0.000 2.031 51 C HN 0.549 nan 8.230 nan 0.000 0.474 52 Q N 0.460 120.267 119.800 0.012 0.000 2.124 52 Q HA -0.102 4.200 4.340 -0.063 0.000 0.202 52 Q C 2.491 178.481 176.000 -0.015 0.000 0.977 52 Q CA 1.432 57.230 55.803 -0.009 0.000 0.850 52 Q CB -0.377 28.360 28.738 -0.002 0.000 0.901 52 Q HN 0.693 nan 8.270 nan 0.000 0.429 53 R N -0.583 119.916 120.500 -0.001 0.000 2.092 53 R HA -0.024 4.278 4.340 -0.063 0.000 0.231 53 R C 2.377 178.684 176.300 0.011 0.000 1.119 53 R CA 0.971 57.079 56.100 0.013 0.000 0.970 53 R CB -0.386 29.930 30.300 0.027 0.000 0.864 53 R HN 0.334 nan 8.270 nan 0.000 0.440 54 M N 0.357 119.950 119.600 -0.011 0.000 2.086 54 M HA -0.157 4.285 4.480 -0.063 0.000 0.261 54 M C 2.395 178.667 176.300 -0.047 0.000 1.067 54 M CA 1.533 56.816 55.300 -0.030 0.000 1.116 54 M CB -0.327 32.141 32.600 -0.220 0.000 1.348 54 M HN -0.092 nan 8.290 nan 0.000 0.407 55 V N 0.461 120.306 119.914 -0.114 0.000 2.295 55 V HA -0.291 3.791 4.120 -0.063 0.000 0.246 55 V C 1.753 177.753 176.094 -0.157 0.000 1.049 55 V CA 1.985 64.055 62.300 -0.383 0.000 1.024 55 V CB -0.797 30.713 31.823 -0.522 0.000 0.648 55 V HN 0.405 nan 8.190 nan 0.000 0.447 56 D N -0.031 120.331 120.400 -0.064 0.000 2.133 56 D HA -0.190 4.412 4.640 -0.063 0.000 0.195 56 D C 2.228 178.546 176.300 0.031 0.000 0.997 56 D CA 1.537 55.538 54.000 0.002 0.000 0.840 56 D CB -0.199 40.611 40.800 0.017 0.000 0.947 56 D HN 0.592 nan 8.370 nan 0.000 0.452 57 E N -0.113 120.102 120.200 0.025 0.000 2.072 57 E HA -0.076 4.236 4.350 -0.063 0.000 0.191 57 E C 2.345 178.946 176.600 0.002 0.000 0.985 57 E CA 0.444 56.864 56.400 0.032 0.000 0.801 57 E CB 0.006 29.716 29.700 0.016 0.000 0.750 57 E HN 0.307 nan 8.360 nan 0.000 0.452 58 I N 0.591 121.163 120.570 0.005 0.000 2.202 58 I HA -0.235 3.897 4.170 -0.063 0.000 0.242 58 I C 2.302 178.511 176.117 0.152 0.000 1.091 58 I CA 0.727 62.074 61.300 0.078 0.000 1.368 58 I CB -0.181 37.927 38.000 0.180 0.000 1.058 58 I HN -0.017 nan 8.210 nan 0.000 0.410 59 V N 1.141 121.156 119.914 0.168 0.000 2.343 59 V HA -0.314 3.768 4.120 -0.063 0.000 0.247 59 V C 2.529 178.717 176.094 0.157 0.000 1.051 59 V CA 2.023 64.441 62.300 0.196 0.000 1.036 59 V CB -0.731 31.194 31.823 0.171 0.000 0.654 59 V HN 0.434 nan 8.190 nan 0.000 0.451 60 K N -0.450 120.015 120.400 0.109 0.000 2.057 60 K HA -0.233 4.049 4.320 -0.063 0.000 0.207 60 K C 2.341 178.995 176.600 0.090 0.000 1.049 60 K CA 1.923 58.264 56.287 0.089 0.000 0.931 60 K CB -0.527 32.021 32.500 0.080 0.000 0.714 60 K HN 0.544 nan 8.250 nan 0.000 0.440 61 C N 0.943 120.303 119.300 0.099 0.000 2.432 61 C HA -0.132 4.290 4.460 -0.063 0.000 0.277 61 C C 2.728 177.781 174.990 0.105 0.000 1.249 61 C CA 1.693 60.769 59.018 0.096 0.000 1.725 61 C CB -1.141 26.649 27.740 0.084 0.000 2.028 61 C HN 0.720 nan 8.230 nan 0.000 0.477 62 H N 0.794 119.886 119.070 0.037 0.000 2.293 62 H HA -0.083 4.432 4.556 -0.067 0.000 0.300 62 H C 2.098 177.471 175.328 0.076 0.000 1.082 62 H CA 2.512 58.572 56.048 0.019 0.000 1.308 62 H CB -0.539 29.208 29.762 -0.025 0.000 1.375 62 H HN 0.628 nan 8.280 nan 0.000 0.495 63 E N -0.000 120.138 120.200 -0.103 0.000 2.085 63 E HA -0.197 4.115 4.350 -0.063 0.000 0.194 63 E C 2.238 178.810 176.600 -0.046 0.000 0.994 63 E CA 1.086 57.422 56.400 -0.107 0.000 0.801 63 E CB 0.005 29.717 29.700 0.020 0.000 0.743 63 E HN 0.542 nan 8.360 nan 0.000 0.453 64 E N 0.404 120.601 120.200 -0.004 0.000 2.031 64 E HA -0.171 4.141 4.350 -0.063 0.000 0.193 64 E C 2.073 178.678 176.600 0.009 0.000 0.994 64 E CA 1.120 57.529 56.400 0.014 0.000 0.800 64 E CB -0.078 29.643 29.700 0.035 0.000 0.752 64 E HN 0.211 nan 8.360 nan 0.000 0.447 65 A N 0.109 122.936 122.820 0.012 0.000 1.930 65 A HA -0.183 4.099 4.320 -0.063 0.000 0.217 65 A C 2.082 179.689 177.584 0.038 0.000 1.175 65 A CA 1.267 53.320 52.037 0.026 0.000 0.627 65 A CB -0.756 18.270 19.000 0.043 0.000 0.815 65 A HN 0.387 nan 8.150 nan 0.000 0.443 66 Y N 0.691 120.899 120.300 -0.154 0.000 2.200 66 Y HA -0.037 4.468 4.550 -0.076 0.000 0.290 66 Y C 2.628 178.527 175.900 -0.002 0.000 1.137 66 Y CA 0.904 58.943 58.100 -0.102 0.000 1.163 66 Y CB -0.571 37.659 38.460 -0.383 0.000 0.988 66 Y HN 0.303 nan 8.280 nan 0.000 0.518 67 A N 0.304 123.089 122.820 -0.057 0.000 1.902 67 A HA -0.117 4.165 4.320 -0.063 0.000 0.217 67 A C 2.438 179.981 177.584 -0.067 0.000 1.181 67 A CA 1.971 53.957 52.037 -0.085 0.000 0.623 67 A CB -1.437 17.553 19.000 -0.017 0.000 0.818 67 A HN 0.559 nan 8.150 nan 0.000 0.443 68 A N -0.231 122.572 122.820 -0.029 0.000 1.898 68 A HA 0.207 4.489 4.320 -0.063 0.000 0.216 68 A C 2.505 180.089 177.584 0.001 0.000 1.181 68 A CA 1.974 54.006 52.037 -0.007 0.000 0.620 68 A CB -0.991 18.011 19.000 0.003 0.000 0.819 68 A HN 1.032 nan 8.150 nan 0.000 0.442 69 A N -0.548 122.268 122.820 -0.005 0.000 1.902 69 A HA 0.010 4.292 4.320 -0.063 0.000 0.217 69 A C 2.226 179.922 177.584 0.186 0.000 1.181 69 A CA 1.775 53.823 52.037 0.019 0.000 0.623 69 A CB -0.899 18.069 19.000 -0.052 0.000 0.818 69 A HN 0.371 nan 8.150 nan 0.000 0.443 70 V N 0.345 120.296 119.914 0.062 0.000 2.295 70 V HA -0.250 3.833 4.120 -0.063 0.000 0.246 70 V C 2.444 178.605 176.094 0.112 0.000 1.049 70 V CA 2.185 64.501 62.300 0.026 0.000 1.024 70 V CB -0.814 30.817 31.823 -0.320 0.000 0.648 70 V HN 0.606 nan 8.190 nan 0.000 0.447 71 E N -0.121 120.106 120.200 0.045 0.000 2.110 71 E HA -0.280 4.032 4.350 -0.063 0.000 0.193 71 E C 2.227 178.875 176.600 0.079 0.000 0.988 71 E CA 1.382 57.813 56.400 0.052 0.000 0.804 71 E CB -0.133 29.580 29.700 0.021 0.000 0.745 71 E HN 0.745 nan 8.360 nan 0.000 0.458 72 E N 0.519 120.774 120.200 0.091 0.000 2.058 72 E HA -0.245 4.067 4.350 -0.063 0.000 0.194 72 E C 2.031 178.709 176.600 0.131 0.000 0.997 72 E CA 1.094 57.546 56.400 0.086 0.000 0.801 72 E CB -0.215 29.524 29.700 0.066 0.000 0.746 72 E HN 0.309 nan 8.360 nan 0.000 0.450 73 Y N 1.312 121.674 120.300 0.102 0.000 2.163 73 Y HA -0.123 4.390 4.550 -0.061 0.000 0.288 73 Y C 2.042 177.996 175.900 0.089 0.000 1.136 73 Y CA 1.736 59.924 58.100 0.148 0.000 1.147 73 Y CB 0.106 38.761 38.460 0.325 0.000 0.987 73 Y HN 0.013 nan 8.280 nan 0.000 0.509 74 E N 0.316 120.616 120.200 0.167 0.000 2.268 74 E HA -0.100 4.212 4.350 -0.063 0.000 0.195 74 E C 2.189 178.766 176.600 -0.038 0.000 0.995 74 E CA 0.837 57.261 56.400 0.040 0.000 0.836 74 E CB -0.330 29.435 29.700 0.108 0.000 0.763 74 E HN 0.600 nan 8.360 nan 0.000 0.491 75 A N 1.110 123.919 122.820 -0.018 0.000 2.119 75 A HA -0.079 4.204 4.320 -0.063 0.000 0.217 75 A C 1.115 178.666 177.584 -0.054 0.000 1.153 75 A CA 0.716 52.739 52.037 -0.024 0.000 0.692 75 A CB -0.201 18.797 19.000 -0.002 0.000 0.799 75 A HN 0.259 nan 8.150 nan 0.000 0.458 76 N N -0.653 117.985 118.700 -0.104 0.000 3.111 76 N HA 0.160 4.862 4.740 -0.063 0.000 0.200 76 N C -3.350 172.023 175.510 -0.229 0.000 1.464 76 N CA -0.896 52.082 53.050 -0.120 0.000 0.758 76 N CB 0.839 39.286 38.487 -0.067 0.000 1.548 76 N HN -0.149 nan 8.380 nan 0.000 0.595 77 P HA 0.126 nan 4.420 nan 0.000 0.261 77 P C -2.094 175.059 177.300 -0.245 0.000 1.203 77 P CA -0.341 62.420 63.100 -0.564 0.000 0.767 77 P CB 0.434 31.869 31.700 -0.441 0.000 0.785 87 L N 3.088 124.405 121.223 0.157 0.000 2.282 87 L HA 0.393 4.695 4.340 -0.063 0.000 0.287 87 L C 0.391 177.360 176.870 0.165 0.000 1.075 87 L CA 0.297 55.256 54.840 0.198 0.000 0.839 87 L CB 0.223 42.467 42.059 0.307 0.000 1.219 87 L HN 0.234 nan 8.230 nan 0.000 0.434 88 K N 5.175 125.560 120.400 -0.025 0.000 2.095 88 K HA 0.518 4.800 4.320 -0.063 0.000 0.252 88 K C -2.379 173.822 176.600 -0.665 0.000 0.977 88 K CA -1.825 54.290 56.287 -0.286 0.000 0.900 88 K CB 0.785 33.177 32.500 -0.179 0.000 1.060 88 K HN 0.302 nan 8.250 nan 0.000 0.449 89 P HA -0.015 nan 4.420 nan 0.000 0.268 89 P C -1.462 175.450 177.300 -0.647 0.000 1.205 89 P CA 0.358 62.348 63.100 -1.851 0.000 0.771 89 P CB 0.155 30.906 31.700 -1.582 0.000 0.858 90 Y N -1.451 118.480 120.300 -0.615 0.000 2.624 90 Y HA 0.539 5.101 4.550 0.019 0.000 0.334 90 Y C -1.058 174.796 175.900 -0.077 0.000 1.155 90 Y CA -1.291 56.688 58.100 -0.202 0.000 1.046 90 Y CB 1.208 39.569 38.460 -0.166 0.000 1.316 90 Y HN 0.240 nan 8.280 nan 0.000 0.457 91 E N 1.332 121.415 120.200 -0.195 0.000 2.231 91 E HA 0.538 4.850 4.350 -0.063 0.000 0.277 91 E C -0.170 176.285 176.600 -0.241 0.000 0.999 91 E CA -0.798 55.392 56.400 -0.350 0.000 0.827 91 E CB 2.004 31.471 29.700 -0.388 0.000 1.101 91 E HN 0.905 nan 8.360 nan 0.000 0.393 92 G N 1.509 110.134 108.800 -0.290 0.000 2.583 92 G HA2 0.139 4.061 3.960 -0.063 0.000 0.280 92 G HA3 0.139 4.061 3.960 -0.063 0.000 0.280 92 G C -0.442 174.324 174.900 -0.223 0.000 1.376 92 G CA -0.508 44.483 45.100 -0.182 0.000 1.043 92 G HN 0.424 nan 8.290 nan 0.000 0.538 93 D N 0.428 120.725 120.400 -0.172 0.000 2.304 93 D HA 0.246 4.848 4.640 -0.063 0.000 0.247 93 D C 0.701 176.810 176.300 -0.317 0.000 1.089 93 D CA -0.128 53.736 54.000 -0.226 0.000 0.910 93 D CB 1.196 41.898 40.800 -0.163 0.000 1.199 93 D HN -0.056 nan 8.370 nan 0.000 0.426 94 M N 2.108 121.430 119.600 -0.463 0.000 2.226 94 M HA 0.114 4.556 4.480 -0.063 0.000 0.324 94 M C -1.515 174.482 176.300 -0.506 0.000 1.112 94 M CA -1.735 53.191 55.300 -0.622 0.000 1.176 94 M CB -0.060 31.835 32.600 -1.174 0.000 1.430 94 M HN 0.099 nan 8.290 nan 0.000 0.462 95 P HA 0.109 nan 4.420 nan 0.000 0.255 95 P C -1.109 176.055 177.300 -0.226 0.000 1.427 95 P CA 0.358 63.340 63.100 -0.197 0.000 0.863 95 P CB -0.561 31.075 31.700 -0.107 0.000 1.444 96 F N -0.347 119.431 119.950 -0.286 0.000 2.631 96 F HA 0.751 5.243 4.527 -0.059 0.000 0.308 96 F C -1.657 173.929 175.800 -0.357 0.000 1.097 96 F CA -2.379 55.243 58.000 -0.631 0.000 0.952 96 F CB 0.949 39.341 39.000 -1.013 0.000 1.307 96 F HN -0.216 nan 8.300 nan 0.000 0.450 97 F N -0.283 119.553 119.950 -0.191 0.000 2.604 97 F HA 0.442 4.931 4.527 -0.063 0.000 0.316 97 F C -1.101 174.653 175.800 -0.077 0.000 1.136 97 F CA -1.216 56.700 58.000 -0.139 0.000 0.989 97 F CB 0.994 39.890 39.000 -0.174 0.000 1.258 97 F HN 0.663 nan 8.300 nan 0.000 0.451 98 D N 2.338 122.826 120.400 0.147 0.000 2.383 98 D HA 0.077 4.679 4.640 -0.063 0.000 0.252 98 D C 0.205 176.590 176.300 0.143 0.000 1.166 98 D CA 0.237 54.285 54.000 0.080 0.000 0.879 98 D CB 0.839 41.679 40.800 0.066 0.000 1.164 98 D HN 0.674 nan 8.370 nan 0.000 0.462 99 N N 2.485 121.254 118.700 0.116 0.000 2.461 99 N HA 0.031 4.733 4.740 -0.063 0.000 0.188 99 N C 1.327 176.882 175.510 0.075 0.000 1.134 99 N CA 0.666 53.797 53.050 0.136 0.000 0.878 99 N CB 0.531 39.093 38.487 0.125 0.000 0.972 99 N HN 0.750 nan 8.380 nan 0.000 0.456 100 G N 2.144 110.976 108.800 0.054 0.000 2.184 100 G HA2 -0.273 3.649 3.960 -0.063 0.000 0.264 100 G HA3 -0.273 3.649 3.960 -0.063 0.000 0.264 100 G C 0.127 175.044 174.900 0.029 0.000 0.975 100 G CA 0.707 45.828 45.100 0.035 0.000 0.642 100 G HN 0.550 nan 8.290 nan 0.000 0.536 101 D N -1.214 119.206 120.400 0.033 0.000 2.623 101 D HA 0.445 5.047 4.640 -0.063 0.000 0.252 101 D C 1.445 177.760 176.300 0.024 0.000 1.294 101 D CA 0.143 54.159 54.000 0.027 0.000 0.824 101 D CB -0.325 40.492 40.800 0.029 0.000 1.070 101 D HN 1.468 nan 8.370 nan 0.000 0.487 102 G N 0.208 109.022 108.800 0.023 0.000 2.143 102 G HA2 -0.219 3.703 3.960 -0.063 0.000 0.249 102 G HA3 -0.219 3.703 3.960 -0.063 0.000 0.249 102 G C 0.331 175.244 174.900 0.022 0.000 0.981 102 G CA 0.528 45.641 45.100 0.021 0.000 0.665 102 G HN 0.952 nan 8.290 nan 0.000 0.528 103 T N -2.824 111.744 114.554 0.023 0.000 2.901 103 T HA 0.780 5.092 4.350 -0.063 0.000 0.293 103 T C -0.605 174.094 174.700 -0.003 0.000 1.084 103 T CA 0.135 62.248 62.100 0.022 0.000 1.008 103 T CB 2.868 71.751 68.868 0.025 0.000 1.170 103 T HN 0.504 nan 8.240 nan 0.000 0.509 104 T N 1.675 116.212 114.554 -0.028 0.000 2.886 104 T HA 0.605 4.917 4.350 -0.063 0.000 0.292 104 T C -0.698 173.836 174.700 -0.276 0.000 1.012 104 T CA -0.543 61.450 62.100 -0.178 0.000 0.982 104 T CB 1.790 70.524 68.868 -0.225 0.000 1.018 104 T HN 0.807 nan 8.240 nan 0.000 0.451 105 T N 3.379 117.565 114.554 -0.614 0.000 2.795 105 T HA 0.627 4.939 4.350 -0.063 0.000 0.282 105 T C -0.839 173.331 174.700 -0.883 0.000 0.980 105 T CA -0.322 61.387 62.100 -0.650 0.000 1.012 105 T CB 0.161 68.544 68.868 -0.808 0.000 0.936 105 T HN 0.299 nan 8.240 nan 0.000 0.457 106 F N 2.183 121.879 119.950 -0.423 0.000 2.469 106 F HA 0.459 4.948 4.527 -0.063 0.000 0.332 106 F C 0.787 176.224 175.800 -0.605 0.000 1.103 106 F CA -1.089 56.597 58.000 -0.524 0.000 0.979 106 F CB 1.500 40.148 39.000 -0.586 0.000 1.137 106 F HN 0.188 nan 8.300 nan 0.000 0.463 107 K N 4.042 124.169 120.400 -0.454 0.000 2.263 107 K HA 0.470 4.752 4.320 -0.063 0.000 0.272 107 K C -1.423 174.903 176.600 -0.457 0.000 1.033 107 K CA -0.348 55.759 56.287 -0.300 0.000 0.884 107 K CB 1.062 33.499 32.500 -0.105 0.000 1.107 107 K HN 0.412 nan 8.250 nan 0.000 0.460 108 F N 2.814 122.764 119.950 0.001 0.000 2.480 108 F HA 0.430 4.921 4.527 -0.061 0.000 0.329 108 F C 0.285 176.089 175.800 0.006 0.000 1.091 108 F CA -0.663 57.325 58.000 -0.019 0.000 0.972 108 F CB 1.712 40.685 39.000 -0.044 0.000 1.150 108 F HN 0.381 nan 8.300 nan 0.000 0.467 109 K N 1.207 121.707 120.400 0.167 0.000 2.597 109 K HA 0.821 5.103 4.320 -0.063 0.000 0.282 109 K C -1.764 174.839 176.600 0.005 0.000 0.975 109 K CA -0.923 55.405 56.287 0.069 0.000 0.867 109 K CB 1.883 34.367 32.500 -0.027 0.000 1.465 109 K HN 0.846 nan 8.250 nan 0.000 0.417 110 C N -1.273 118.012 119.300 -0.025 0.000 3.285 110 C HA 0.571 4.993 4.460 -0.063 0.000 0.325 110 C C -0.800 174.153 174.990 -0.061 0.000 1.304 110 C CA -1.046 57.927 59.018 -0.075 0.000 1.319 110 C CB -0.169 27.599 27.740 0.047 0.000 1.640 110 C HN 0.843 nan 8.230 nan 0.000 0.477 111 Y N 0.808 121.167 120.300 0.097 0.000 2.379 111 Y HA 0.446 4.957 4.550 -0.065 0.000 0.337 111 Y C 1.454 177.428 175.900 0.125 0.000 1.238 111 Y CA 0.289 58.431 58.100 0.071 0.000 1.405 111 Y CB 1.014 39.516 38.460 0.070 0.000 1.310 111 Y HN 0.958 nan 8.280 nan 0.000 0.569 112 A N 1.174 124.116 122.820 0.203 0.000 2.275 112 A HA 0.222 4.505 4.320 -0.063 0.000 0.212 112 A C 0.252 177.901 177.584 0.108 0.000 1.201 112 A CA 0.607 52.702 52.037 0.096 0.000 0.843 112 A CB -0.451 18.397 19.000 -0.254 0.000 0.873 112 A HN 0.561 nan 8.150 nan 0.000 0.492 113 S N -1.040 114.791 115.700 0.218 0.000 2.596 113 S HA 0.807 5.239 4.470 -0.063 0.000 0.270 113 S C -0.765 174.016 174.600 0.302 0.000 1.155 113 S CA -0.627 57.705 58.200 0.220 0.000 0.827 113 S CB 1.374 64.659 63.200 0.141 0.000 1.130 113 S HN 1.128 nan 8.310 nan 0.000 0.467 114 F N -1.076 118.901 119.950 0.045 0.000 2.668 114 F HA 0.708 5.196 4.527 -0.064 0.000 0.309 114 F C -1.078 174.735 175.800 0.021 0.000 1.117 114 F CA -1.057 56.959 58.000 0.027 0.000 0.951 114 F CB 1.627 40.657 39.000 0.049 0.000 1.323 114 F HN 0.772 nan 8.300 nan 0.000 0.451 115 Q N 2.486 122.285 119.800 -0.002 0.000 2.303 115 Q HA 0.173 4.475 4.340 -0.063 0.000 0.257 115 Q C -0.812 175.209 176.000 0.036 0.000 0.941 115 Q CA -0.672 55.070 55.803 -0.101 0.000 0.931 115 Q CB 1.055 29.777 28.738 -0.026 0.000 1.215 115 Q HN 0.758 nan 8.270 nan 0.000 0.437 116 D N 2.891 123.235 120.400 -0.093 0.000 2.488 116 D HA -0.056 4.546 4.640 -0.063 0.000 0.238 116 D C 0.154 176.524 176.300 0.116 0.000 1.138 116 D CA 0.175 54.253 54.000 0.129 0.000 0.873 116 D CB 1.076 41.905 40.800 0.048 0.000 1.183 116 D HN 0.550 nan 8.370 nan 0.000 0.458 117 K N 3.881 124.371 120.400 0.151 0.000 2.025 117 K HA -0.101 4.181 4.320 -0.063 0.000 0.207 117 K C 1.951 178.588 176.600 0.063 0.000 1.049 117 K CA 0.882 57.225 56.287 0.094 0.000 0.933 117 K CB -0.047 32.506 32.500 0.088 0.000 0.714 117 K HN 0.270 nan 8.250 nan 0.000 0.438 118 K N -0.045 120.395 120.400 0.066 0.000 2.031 118 K HA -0.034 4.248 4.320 -0.063 0.000 0.205 118 K C 1.857 178.477 176.600 0.033 0.000 1.049 118 K CA 1.595 57.909 56.287 0.046 0.000 0.939 118 K CB -0.013 32.516 32.500 0.048 0.000 0.717 118 K HN 0.187 nan 8.250 nan 0.000 0.438 119 T N -0.660 113.914 114.554 0.033 0.000 3.022 119 T HA 0.071 4.384 4.350 -0.063 0.000 0.250 119 T C -0.083 174.618 174.700 0.001 0.000 1.060 119 T CA 0.166 62.275 62.100 0.015 0.000 1.013 119 T CB 0.162 69.037 68.868 0.012 0.000 0.982 119 T HN 0.163 nan 8.240 nan 0.000 0.508 120 K N 1.257 121.658 120.400 0.001 0.000 3.472 120 K HA -0.129 4.153 4.320 -0.063 0.000 0.315 120 K C -0.239 176.335 176.600 -0.045 0.000 1.320 120 K CA 0.743 57.022 56.287 -0.014 0.000 0.962 120 K CB -1.643 30.852 32.500 -0.007 0.000 1.251 120 K HN 0.574 nan 8.250 nan 0.000 0.443 121 E N 0.364 120.526 120.200 -0.064 0.000 2.338 121 E HA 0.147 4.459 4.350 -0.063 0.000 0.272 121 E C -0.286 176.206 176.600 -0.180 0.000 1.029 121 E CA -0.059 56.284 56.400 -0.095 0.000 0.872 121 E CB 0.770 30.421 29.700 -0.082 0.000 1.015 121 E HN 0.029 nan 8.360 nan 0.000 0.417 122 T N 4.162 118.620 114.554 -0.160 0.000 2.749 122 T HA 0.213 4.525 4.350 -0.063 0.000 0.295 122 T C -0.147 174.411 174.700 -0.237 0.000 0.936 122 T CA -0.287 61.686 62.100 -0.211 0.000 1.060 122 T CB 0.416 69.217 68.868 -0.112 0.000 0.904 122 T HN 0.241 nan 8.240 nan 0.000 0.500 123 K N 1.714 121.855 120.400 -0.432 0.000 2.340 123 K HA 0.370 4.652 4.320 -0.063 0.000 0.244 123 K C -0.455 176.098 176.600 -0.077 0.000 0.973 123 K CA -1.044 55.074 56.287 -0.282 0.000 0.828 123 K CB 1.726 33.984 32.500 -0.403 0.000 1.226 123 K HN 0.602 nan 8.250 nan 0.000 0.437 124 H N 2.434 121.519 119.070 0.025 0.000 2.481 124 H HA 0.351 4.869 4.556 -0.063 0.000 0.339 124 H C -0.916 174.566 175.328 0.256 0.000 1.131 124 H CA -0.386 55.754 56.048 0.152 0.000 1.301 124 H CB 0.769 30.614 29.762 0.138 0.000 1.476 124 H HN 0.440 nan 8.280 nan 0.000 0.529 125 I N 4.400 124.809 120.570 -0.267 0.000 2.354 125 I HA 0.100 4.232 4.170 -0.063 0.000 0.292 125 I C -0.037 176.006 176.117 -0.124 0.000 0.989 125 I CA -0.736 60.548 61.300 -0.026 0.000 1.188 125 I CB 1.097 39.163 38.000 0.110 0.000 1.342 125 I HN 0.442 nan 8.210 nan 0.000 0.457 126 N N 6.399 125.135 118.700 0.061 0.000 2.426 126 N HA 0.270 4.972 4.740 -0.063 0.000 0.275 126 N C -0.863 174.591 175.510 -0.093 0.000 1.019 126 N CA -0.501 52.617 53.050 0.115 0.000 0.941 126 N CB 2.252 40.852 38.487 0.188 0.000 1.123 126 N HN 0.428 nan 8.380 nan 0.000 0.486 127 L N 4.124 125.153 121.223 -0.322 0.000 2.315 127 L HA 0.247 4.549 4.340 -0.063 0.000 0.283 127 L C -0.437 176.310 176.870 -0.206 0.000 1.089 127 L CA -0.262 54.307 54.840 -0.452 0.000 0.833 127 L CB 0.576 42.046 42.059 -0.981 0.000 1.170 127 L HN 0.153 nan 8.230 nan 0.000 0.442 128 V N 6.662 126.491 119.914 -0.143 0.000 2.521 128 V HA 0.117 4.199 4.120 -0.063 0.000 0.286 128 V C 0.371 176.416 176.094 -0.082 0.000 1.034 128 V CA -0.182 62.069 62.300 -0.083 0.000 1.045 128 V CB 1.309 33.093 31.823 -0.065 0.000 0.974 128 V HN 0.562 nan 8.190 nan 0.000 0.480 129 V N 6.019 125.900 119.914 -0.054 0.000 2.540 129 V HA 0.538 4.621 4.120 -0.063 0.000 0.302 129 V C -0.135 175.940 176.094 -0.033 0.000 1.035 129 V CA -0.573 61.699 62.300 -0.046 0.000 0.873 129 V CB 1.999 33.804 31.823 -0.031 0.000 0.992 129 V HN 0.558 nan 8.190 nan 0.000 0.428 130 V N 3.509 123.401 119.914 -0.036 0.000 2.815 130 V HA 0.512 4.594 4.120 -0.063 0.000 0.314 130 V C -0.454 175.624 176.094 -0.027 0.000 1.064 130 V CA -0.551 61.731 62.300 -0.030 0.000 0.952 130 V CB 2.455 34.256 31.823 -0.036 0.000 1.020 130 V HN 1.121 nan 8.190 nan 0.000 0.439 131 D N 1.592 121.979 120.400 -0.022 0.000 2.478 131 D HA 0.120 4.722 4.640 -0.063 0.000 0.274 131 D C 1.322 177.608 176.300 -0.022 0.000 1.234 131 D CA 0.284 54.272 54.000 -0.020 0.000 1.069 131 D CB 0.430 41.221 40.800 -0.015 0.000 1.113 131 D HN 0.457 nan 8.370 nan 0.000 0.571 132 S N -1.277 114.411 115.700 -0.020 0.000 2.442 132 S HA -0.125 4.307 4.470 -0.063 0.000 0.236 132 S C 1.172 175.760 174.600 -0.021 0.000 1.007 132 S CA 0.535 58.722 58.200 -0.021 0.000 0.965 132 S CB -0.330 62.859 63.200 -0.018 0.000 0.773 132 S HN 0.388 nan 8.310 nan 0.000 0.504 133 K N 0.737 121.126 120.400 -0.019 0.000 2.437 133 K HA 0.322 4.604 4.320 -0.063 0.000 0.205 133 K C 1.185 177.773 176.600 -0.020 0.000 1.026 133 K CA 0.462 56.738 56.287 -0.018 0.000 1.153 133 K CB 0.104 32.596 32.500 -0.015 0.000 0.863 133 K HN 0.551 nan 8.250 nan 0.000 0.502 134 G N 1.892 110.678 108.800 -0.023 0.000 2.157 134 G HA2 -0.301 3.621 3.960 -0.063 0.000 0.248 134 G HA3 -0.301 3.621 3.960 -0.063 0.000 0.248 134 G C 0.096 174.983 174.900 -0.022 0.000 0.979 134 G CA 0.212 45.298 45.100 -0.025 0.000 0.650 134 G HN 0.322 nan 8.290 nan 0.000 0.529 135 K N 1.031 121.420 120.400 -0.018 0.000 2.349 135 K HA 0.363 4.645 4.320 -0.063 0.000 0.288 135 K C 0.700 177.291 176.600 -0.015 0.000 1.058 135 K CA -0.529 55.749 56.287 -0.015 0.000 0.953 135 K CB 0.317 32.810 32.500 -0.011 0.000 0.997 135 K HN 0.220 nan 8.250 nan 0.000 0.477 136 K N 4.857 125.249 120.400 -0.014 0.000 2.451 136 K HA 0.007 4.289 4.320 -0.063 0.000 0.280 136 K C -0.301 176.295 176.600 -0.007 0.000 1.020 136 K CA 0.250 56.529 56.287 -0.013 0.000 1.008 136 K CB 0.473 32.967 32.500 -0.010 0.000 0.917 136 K HN 0.573 nan 8.250 nan 0.000 0.478 137 M N 4.099 123.695 119.600 -0.006 0.000 2.084 137 M HA 0.038 4.480 4.480 -0.063 0.000 0.351 137 M C 0.734 177.038 176.300 0.007 0.000 1.240 137 M CA -0.310 54.990 55.300 -0.000 0.000 1.083 137 M CB 1.577 34.176 32.600 -0.001 0.000 1.593 137 M HN 0.676 nan 8.290 nan 0.000 0.463 138 E N 2.072 122.279 120.200 0.011 0.000 2.112 138 E HA -0.062 4.250 4.350 -0.063 0.000 0.190 138 E C -0.389 176.227 176.600 0.025 0.000 0.979 138 E CA 1.365 57.776 56.400 0.018 0.000 0.814 138 E CB 0.448 30.158 29.700 0.016 0.000 0.762 138 E HN 0.508 nan 8.360 nan 0.000 0.460 139 D N 1.006 121.420 120.400 0.022 0.000 2.472 139 D HA 0.129 4.731 4.640 -0.063 0.000 0.234 139 D C -0.635 175.681 176.300 0.027 0.000 1.088 139 D CA -0.370 53.647 54.000 0.028 0.000 0.882 139 D CB 1.407 42.221 40.800 0.023 0.000 1.037 139 D HN 0.053 nan 8.370 nan 0.000 0.520 140 V N 1.527 121.463 119.914 0.036 0.000 2.479 140 V HA 0.355 4.437 4.120 -0.063 0.000 0.281 140 V C -1.938 174.176 176.094 0.033 0.000 1.031 140 V CA -1.210 61.110 62.300 0.033 0.000 1.038 140 V CB 0.223 32.073 31.823 0.044 0.000 0.981 140 V HN 0.250 nan 8.190 nan 0.000 0.478 141 P HA 0.348 nan 4.420 nan 0.000 0.274 141 P C -0.252 177.058 177.300 0.018 0.000 1.231 141 P CA -0.605 62.505 63.100 0.017 0.000 0.790 141 P CB 0.933 32.638 31.700 0.007 0.000 0.951 142 I N 2.695 123.273 120.570 0.014 0.000 2.598 142 I HA 0.015 4.147 4.170 -0.063 0.000 0.284 142 I C 0.827 176.939 176.117 -0.010 0.000 1.140 142 I CA -0.195 61.108 61.300 0.005 0.000 1.420 142 I CB -0.414 37.585 38.000 -0.001 0.000 1.387 142 I HN 0.196 nan 8.210 nan 0.000 0.553 143 I N 6.737 127.298 120.570 -0.015 0.000 2.281 143 I HA 0.232 4.364 4.170 -0.063 0.000 0.293 143 I C 1.002 177.091 176.117 -0.047 0.000 1.085 143 I CA -0.073 61.213 61.300 -0.023 0.000 1.257 143 I CB 0.064 38.058 38.000 -0.010 0.000 1.430 143 I HN 0.516 nan 8.210 nan 0.000 0.489 144 G N 4.235 113.005 108.800 -0.051 0.000 2.528 144 G HA2 0.494 4.416 3.960 -0.063 0.000 0.289 144 G HA3 0.494 4.416 3.960 -0.063 0.000 0.289 144 G C 0.387 175.235 174.900 -0.087 0.000 1.192 144 G CA -0.571 44.481 45.100 -0.078 0.000 0.921 144 G HN 0.700 nan 8.290 nan 0.000 0.512 145 G N -1.710 107.009 108.800 -0.134 0.000 2.414 145 G HA2 0.491 4.413 3.960 -0.063 0.000 0.236 145 G HA3 0.491 4.413 3.960 -0.063 0.000 0.236 145 G C 1.225 176.082 174.900 -0.072 0.000 1.293 145 G CA 0.732 45.759 45.100 -0.121 0.000 0.869 145 G HN 1.997 nan 8.290 nan 0.000 0.556 146 G N 0.628 109.400 108.800 -0.047 0.000 2.213 146 G HA2 -0.255 3.667 3.960 -0.063 0.000 0.236 146 G HA3 -0.255 3.667 3.960 -0.063 0.000 0.236 146 G C 0.766 175.652 174.900 -0.023 0.000 0.991 146 G CA 0.454 45.536 45.100 -0.030 0.000 0.629 146 G HN 1.158 nan 8.290 nan 0.000 0.517 147 S N 1.223 116.907 115.700 -0.026 0.000 2.562 147 S HA 0.419 4.851 4.470 -0.063 0.000 0.281 147 S C 0.440 175.031 174.600 -0.015 0.000 1.333 147 S CA 0.119 58.307 58.200 -0.021 0.000 1.052 147 S CB 1.066 64.253 63.200 -0.023 0.000 0.884 147 S HN 0.417 nan 8.310 nan 0.000 0.506 148 K N 2.662 123.054 120.400 -0.015 0.000 2.227 148 K HA 0.559 4.841 4.320 -0.063 0.000 0.280 148 K C -0.706 175.882 176.600 -0.020 0.000 1.041 148 K CA -0.216 56.062 56.287 -0.014 0.000 0.905 148 K CB 0.599 33.091 32.500 -0.013 0.000 1.068 148 K HN 0.459 nan 8.250 nan 0.000 0.470 149 L N 1.679 122.887 121.223 -0.024 0.000 2.403 149 L HA 0.573 4.875 4.340 -0.063 0.000 0.253 149 L C -0.686 176.150 176.870 -0.055 0.000 1.045 149 L CA -1.233 53.583 54.840 -0.040 0.000 0.845 149 L CB 2.073 44.105 42.059 -0.045 0.000 1.447 149 L HN 0.403 nan 8.230 nan 0.000 0.411 150 K N 0.311 120.666 120.400 -0.076 0.000 2.435 150 K HA 0.828 5.110 4.320 -0.063 0.000 0.251 150 K C -1.637 174.875 176.600 -0.146 0.000 0.954 150 K CA -0.767 55.461 56.287 -0.098 0.000 0.820 150 K CB 3.148 35.605 32.500 -0.071 0.000 1.292 150 K HN 0.235 nan 8.250 nan 0.000 0.436 151 V N 1.735 121.518 119.914 -0.218 0.000 2.962 151 V HA 0.393 4.475 4.120 -0.063 0.000 0.313 151 V C -0.869 175.139 176.094 -0.144 0.000 1.099 151 V CA -0.995 61.128 62.300 -0.296 0.000 0.971 151 V CB 2.268 33.672 31.823 -0.700 0.000 1.028 151 V HN 0.630 nan 8.190 nan 0.000 0.430 152 K N 2.527 122.875 120.400 -0.087 0.000 2.164 152 K HA 0.752 5.035 4.320 -0.063 0.000 0.258 152 K C -1.555 175.111 176.600 0.109 0.000 0.951 152 K CA -0.540 55.747 56.287 -0.001 0.000 0.844 152 K CB 1.880 34.345 32.500 -0.058 0.000 1.099 152 K HN 0.737 nan 8.250 nan 0.000 0.435 153 Y N -2.179 118.120 120.300 -0.002 0.000 2.656 153 Y HA 0.508 5.020 4.550 -0.064 0.000 0.334 153 Y C -0.956 175.074 175.900 0.216 0.000 1.179 153 Y CA -1.289 56.865 58.100 0.090 0.000 1.050 153 Y CB 0.993 39.558 38.460 0.174 0.000 1.308 153 Y HN 0.515 nan 8.280 nan 0.000 0.456 154 S N 1.477 117.346 115.700 0.282 0.000 2.648 154 S HA 0.804 5.237 4.470 -0.063 0.000 0.305 154 S C -1.343 173.425 174.600 0.280 0.000 1.094 154 S CA -1.010 57.341 58.200 0.252 0.000 0.983 154 S CB 1.812 65.109 63.200 0.161 0.000 1.101 154 S HN 0.759 nan 8.310 nan 0.000 0.514 155 L N 1.718 123.074 121.223 0.221 0.000 2.287 155 L HA 0.592 4.894 4.340 -0.063 0.000 0.287 155 L C -1.156 175.806 176.870 0.152 0.000 1.022 155 L CA -0.927 54.002 54.840 0.149 0.000 0.814 155 L CB 1.656 43.733 42.059 0.030 0.000 1.217 155 L HN 0.490 nan 8.230 nan 0.000 0.420 156 V N 4.896 124.903 119.914 0.156 0.000 2.305 156 V HA 0.309 4.391 4.120 -0.063 0.000 0.275 156 V C -2.025 174.187 176.094 0.195 0.000 1.020 156 V CA -1.442 60.956 62.300 0.164 0.000 0.811 156 V CB 1.268 33.191 31.823 0.166 0.000 1.031 156 V HN 0.586 nan 8.190 nan 0.000 0.439 157 P HA 0.392 nan 4.420 nan 0.000 0.277 157 P C -1.496 175.904 177.300 0.167 0.000 1.240 157 P CA -0.132 63.022 63.100 0.090 0.000 0.798 157 P CB 1.046 32.788 31.700 0.069 0.000 0.979 158 Y N -1.697 118.640 120.300 0.060 0.000 2.562 158 Y HA 0.590 5.098 4.550 -0.070 0.000 0.345 158 Y C -0.161 175.743 175.900 0.007 0.000 1.045 158 Y CA -1.609 56.501 58.100 0.017 0.000 1.028 158 Y CB 1.134 39.599 38.460 0.008 0.000 1.297 158 Y HN 0.254 nan 8.280 nan 0.000 0.463 159 K N 1.852 122.294 120.400 0.070 0.000 2.180 159 K HA 0.260 4.543 4.320 -0.063 0.000 0.251 159 K C -0.538 176.022 176.600 -0.066 0.000 1.014 159 K CA -0.504 55.679 56.287 -0.173 0.000 0.913 159 K CB 0.555 32.776 32.500 -0.466 0.000 1.008 159 K HN 0.855 nan 8.250 nan 0.000 0.490 160 W N 2.385 123.706 121.300 0.035 0.000 2.093 160 W HA 0.229 4.850 4.660 -0.064 0.000 0.352 160 W C -0.241 176.308 176.519 0.049 0.000 1.294 160 W CA -0.364 56.927 57.345 -0.090 0.000 1.290 160 W CB 0.002 29.292 29.460 -0.282 0.000 1.149 160 W HN 0.692 nan 8.180 nan 0.000 0.606 161 N N -1.099 117.759 118.700 0.263 0.000 3.277 161 N HA 0.170 4.872 4.740 -0.063 0.000 0.278 161 N C 0.080 175.793 175.510 0.339 0.000 1.544 161 N CA -0.639 52.546 53.050 0.225 0.000 0.869 161 N CB 0.986 39.532 38.487 0.099 0.000 1.584 161 N HN 0.422 nan 8.380 nan 0.000 0.564 162 T N 0.196 114.891 114.554 0.236 0.000 2.849 162 T HA -0.091 4.221 4.350 -0.063 0.000 0.270 162 T C 1.744 176.564 174.700 0.201 0.000 1.066 162 T CA 1.965 64.189 62.100 0.208 0.000 1.130 162 T CB -0.398 68.548 68.868 0.129 0.000 0.864 162 T HN 0.632 nan 8.240 nan 0.000 0.481 163 A N -0.085 122.843 122.820 0.179 0.000 1.911 163 A HA 0.460 4.742 4.320 -0.063 0.000 0.212 163 A C 1.018 178.721 177.584 0.199 0.000 1.189 163 A CA 0.420 52.546 52.037 0.149 0.000 0.639 163 A CB 0.276 19.330 19.000 0.091 0.000 0.839 163 A HN 0.315 nan 8.150 nan 0.000 0.449 164 V N -2.030 118.024 119.914 0.234 0.000 3.147 164 V HA 0.602 4.684 4.120 -0.063 0.000 0.306 164 V C 0.368 176.495 176.094 0.055 0.000 1.209 164 V CA -0.356 62.071 62.300 0.212 0.000 1.023 164 V CB 1.927 33.840 31.823 0.150 0.000 1.059 164 V HN 0.525 nan 8.190 nan 0.000 0.435 165 G N 1.570 110.236 108.800 -0.224 0.000 2.562 165 G HA2 0.593 4.515 3.960 -0.063 0.000 0.275 165 G HA3 0.593 4.515 3.960 -0.063 0.000 0.275 165 G C 0.091 174.831 174.900 -0.267 0.000 1.196 165 G CA 0.073 44.648 45.100 -0.875 0.000 0.908 165 G HN 1.362 nan 8.290 nan 0.000 0.524 166 A N -0.015 122.719 122.820 -0.144 0.000 2.540 166 A HA 0.532 4.814 4.320 -0.063 0.000 0.239 166 A C 0.771 178.170 177.584 -0.310 0.000 1.061 166 A CA 1.014 53.025 52.037 -0.044 0.000 0.758 166 A CB 0.302 19.542 19.000 0.401 0.000 0.991 166 A HN 1.273 nan 8.150 nan 0.000 0.502 167 S N 0.526 115.776 115.700 -0.750 0.000 3.003 167 S HA 0.669 5.101 4.470 -0.063 0.000 0.313 167 S C -1.401 172.747 174.600 -0.754 0.000 1.230 167 S CA 0.009 57.763 58.200 -0.743 0.000 0.977 167 S CB 0.756 63.620 63.200 -0.559 0.000 1.340 167 S HN 1.135 nan 8.310 nan 0.000 0.608 168 V N 2.030 121.702 119.914 -0.403 0.000 2.760 168 V HA 0.525 4.607 4.120 -0.063 0.000 0.309 168 V C -0.951 175.210 176.094 0.112 0.000 1.077 168 V CA -0.805 61.441 62.300 -0.091 0.000 0.910 168 V CB 1.928 33.749 31.823 -0.003 0.000 1.008 168 V HN 0.692 nan 8.190 nan 0.000 0.424 169 K N 4.125 124.673 120.400 0.248 0.000 2.172 169 K HA 0.604 4.886 4.320 -0.063 0.000 0.276 169 K C -1.001 175.678 176.600 0.130 0.000 1.013 169 K CA -0.554 55.847 56.287 0.189 0.000 0.913 169 K CB 1.728 34.330 32.500 0.169 0.000 1.055 169 K HN 0.496 nan 8.250 nan 0.000 0.461 170 L N 3.634 124.903 121.223 0.076 0.000 2.288 170 L HA 0.205 4.507 4.340 -0.063 0.000 0.283 170 L C 0.337 177.347 176.870 0.235 0.000 1.072 170 L CA -0.355 54.567 54.840 0.136 0.000 0.862 170 L CB 0.661 42.615 42.059 -0.175 0.000 1.245 170 L HN 0.504 nan 8.230 nan 0.000 0.432 171 Q N 3.129 123.083 119.800 0.257 0.000 2.307 171 Q HA 0.167 4.469 4.340 -0.063 0.000 0.261 171 Q C -0.456 175.688 176.000 0.240 0.000 1.051 171 Q CA -0.836 55.082 55.803 0.191 0.000 0.911 171 Q CB 1.116 29.936 28.738 0.138 0.000 1.227 171 Q HN 0.456 nan 8.270 nan 0.000 0.418 172 L N 4.649 125.989 121.223 0.195 0.000 2.499 172 L HA -0.025 4.277 4.340 -0.063 0.000 0.273 172 L C 0.455 177.355 176.870 0.050 0.000 1.195 172 L CA 1.049 55.968 54.840 0.132 0.000 0.882 172 L CB 0.616 42.736 42.059 0.102 0.000 1.133 172 L HN 0.756 nan 8.230 nan 0.000 0.483 173 E N 2.151 122.363 120.200 0.019 0.000 2.306 173 E HA 0.209 4.522 4.350 -0.063 0.000 0.201 173 E C 0.009 176.562 176.600 -0.079 0.000 0.874 173 E CA 0.900 57.284 56.400 -0.027 0.000 0.972 173 E CB 0.450 30.144 29.700 -0.010 0.000 0.957 173 E HN 0.735 nan 8.360 nan 0.000 0.492 174 S N -0.852 114.795 115.700 -0.088 0.000 2.615 174 S HA 0.571 5.003 4.470 -0.063 0.000 0.268 174 S C -0.982 173.549 174.600 -0.114 0.000 1.146 174 S CA -0.884 57.251 58.200 -0.108 0.000 0.818 174 S CB 1.825 64.972 63.200 -0.089 0.000 1.111 174 S HN -0.117 nan 8.310 nan 0.000 0.465 175 V N 1.546 121.397 119.914 -0.105 0.000 2.841 175 V HA 0.661 4.743 4.120 -0.063 0.000 0.310 175 V C -0.732 175.317 176.094 -0.076 0.000 1.090 175 V CA -0.643 61.597 62.300 -0.101 0.000 0.930 175 V CB 1.977 33.747 31.823 -0.088 0.000 1.014 175 V HN 1.018 nan 8.190 nan 0.000 0.425 176 M N 4.986 124.542 119.600 -0.073 0.000 2.114 176 M HA 0.601 5.043 4.480 -0.063 0.000 0.332 176 M C -1.650 174.621 176.300 -0.047 0.000 1.014 176 M CA -0.858 54.409 55.300 -0.055 0.000 0.956 176 M CB 1.340 33.908 32.600 -0.053 0.000 1.551 176 M HN 0.626 nan 8.290 nan 0.000 0.427 177 L N 6.966 128.168 121.223 -0.036 0.000 2.283 177 L HA 0.304 4.606 4.340 -0.063 0.000 0.287 177 L C -0.230 176.625 176.870 -0.025 0.000 1.073 177 L CA 0.335 55.158 54.840 -0.028 0.000 0.822 177 L CB 1.179 43.225 42.059 -0.021 0.000 1.186 177 L HN 0.773 nan 8.230 nan 0.000 0.436 178 V N 3.594 123.493 119.914 -0.025 0.000 2.575 178 V HA 0.170 4.252 4.120 -0.063 0.000 0.242 178 V C 0.614 176.698 176.094 -0.017 0.000 1.045 178 V CA 0.784 63.071 62.300 -0.022 0.000 1.065 178 V CB -0.244 31.566 31.823 -0.022 0.000 0.717 178 V HN 0.864 nan 8.190 nan 0.000 0.467 179 E N 0.041 120.231 120.200 -0.017 0.000 2.307 179 E HA 0.361 4.673 4.350 -0.063 0.000 0.280 179 E C -1.616 174.975 176.600 -0.015 0.000 0.900 179 E CA -0.630 55.761 56.400 -0.014 0.000 0.790 179 E CB 1.782 31.475 29.700 -0.013 0.000 1.261 179 E HN 0.150 nan 8.360 nan 0.000 0.405 180 L N 3.694 124.909 121.223 -0.014 0.000 2.331 180 L HA 0.633 4.935 4.340 -0.063 0.000 0.278 180 L C -0.388 176.472 176.870 -0.016 0.000 1.106 180 L CA 0.167 54.998 54.840 -0.015 0.000 0.824 180 L CB 1.067 43.119 42.059 -0.012 0.000 1.142 180 L HN 0.656 nan 8.230 nan 0.000 0.443 181 A N 3.139 125.947 122.820 -0.020 0.000 2.316 181 A HA 0.582 4.864 4.320 -0.063 0.000 0.284 181 A C 0.474 178.046 177.584 -0.021 0.000 1.115 181 A CA 0.040 52.064 52.037 -0.022 0.000 0.812 181 A CB 0.009 18.992 19.000 -0.028 0.000 1.064 181 A HN 0.867 nan 8.150 nan 0.000 0.489 190 W N 2.089 123.409 121.300 0.033 0.000 3.139 190 W HA 0.671 5.293 4.660 -0.063 0.000 0.260 190 W C 2.366 178.900 176.519 0.026 0.000 1.312 190 W CA 0.665 58.026 57.345 0.027 0.000 1.606 190 W CB 0.141 29.615 29.460 0.023 0.000 1.118 190 W HN 0.324 nan 8.180 nan 0.000 0.675 191 A N 1.300 124.246 122.820 0.211 0.000 1.915 191 A HA -0.323 3.959 4.320 -0.063 0.000 0.220 191 A C 1.803 179.453 177.584 0.110 0.000 1.198 191 A CA 2.439 54.558 52.037 0.137 0.000 0.647 191 A CB -0.893 18.164 19.000 0.094 0.000 0.825 191 A HN 0.374 nan 8.150 nan 0.000 0.456 192 D N -0.045 120.404 120.400 0.081 0.000 2.178 192 D HA -0.122 4.480 4.640 -0.063 0.000 0.201 192 D C 0.369 176.715 176.300 0.077 0.000 0.980 192 D CA 1.300 55.333 54.000 0.054 0.000 0.842 192 D CB -0.380 40.427 40.800 0.012 0.000 0.948 192 D HN 0.600 nan 8.370 nan 0.000 0.472 193 E N 0.876 121.157 120.200 0.134 0.000 2.598 193 E HA 0.228 4.540 4.350 -0.063 0.000 0.233 193 E C -0.489 176.262 176.600 0.252 0.000 1.173 193 E CA -0.265 56.248 56.400 0.188 0.000 1.473 193 E CB 1.025 30.846 29.700 0.202 0.000 1.398 193 E HN -0.032 nan 8.360 nan 0.000 0.431 194 V N 2.237 122.249 119.914 0.164 0.000 2.811 194 V HA -0.034 4.048 4.120 -0.063 0.000 0.302 194 V C 1.379 177.520 176.094 0.079 0.000 1.063 194 V CA 0.483 62.854 62.300 0.118 0.000 1.088 194 V CB 0.664 32.536 31.823 0.081 0.000 0.982 194 V HN 0.763 nan 8.190 nan 0.000 0.485 195 E N 2.021 122.247 120.200 0.044 0.000 3.317 195 E HA -0.363 3.949 4.350 -0.063 0.000 0.436 195 E C 0.617 177.234 176.600 0.029 0.000 1.571 195 E CA 1.597 58.009 56.400 0.021 0.000 1.219 195 E CB -0.990 28.720 29.700 0.017 0.000 1.424 195 E HN 0.847 nan 8.360 nan 0.000 0.457 196 E N 1.832 122.051 120.200 0.031 0.000 3.751 196 E HA 0.558 4.870 4.350 -0.063 0.000 0.281 196 E C 0.403 177.029 176.600 0.043 0.000 1.086 196 E CA 0.247 56.666 56.400 0.031 0.000 1.579 196 E CB -0.264 29.449 29.700 0.021 0.000 1.666 196 E HN 0.699 nan 8.360 nan 0.000 0.655 197 N N 0.000 118.721 118.700 0.035 0.000 1.763 197 N HA 0.000 4.702 4.740 -0.063 0.000 0.220 197 N CA 0.000 53.072 53.050 0.036 0.000 0.885 197 N CB 0.000 38.508 38.487 0.035 0.000 1.341 197 N HN 0.000 nan 8.380 nan 0.000 0.667